diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/generated_latent_z.npy
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_0.csv
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+11,1,COC(=O)C(c1ccccc1)c1ccccc1Cl
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+11,3,COC(=O)C(c1ccccc1)c1ccccc1Cl
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+12,2,O=C(Cc1ccccc1)Oc1ccccc1
+12,3,O=C(Cc1ccccc1)Oc1ccccc1
+12,4,O=C(Cc1ccccc1)Oc1ccccc1
+12,5,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+12,11,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,12,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+13,9,Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
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+13,20,CC(C)c1ccc(-c2cccc(C3=NN(c4ccc(Cl)cc4)C(c4ccc(C(=O)O)cc4)C3)c2)cc1
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+14,4,CNC(=S)CC1CCCN1
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+14,6,CN(C)CCC1CCN(C)C1
+14,7,CN(C)CCCN1CCCCCCC1
+14,8,CN(C)CCCN1CCCCCCC1
+14,9,CN(C)CCCN1CCCCCCC1
+14,10,CN(C)CCCn1sc2ccccc2c1=O
+14,11,CN(C)CCCn1sc2ccccc2c1=O
+14,12,CN(C)CCCn1sc2ccccc2c1=O
+14,13,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,14,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,15,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,16,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,17,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,18,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,19,CN(C)CCCN1C(=O)c2c(Cl)cccc2S1(=O)=O
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+15,1,COC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1
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+15,7,COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1
+15,8,COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1
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+15,13,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C(=N)N)cc1)C(=O)OC
+15,14,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C(=N)N)cc1)C(=O)OC
+15,15,COC(=O)CCCC(=O)Nc1ccc(Nc2nc3ccccc3[nH]2)cc1
+15,16,COC(=O)CCCC(=O)Nc1ccc(Nc2nc3ccc(C)cc3[nH]2)cc1
+15,17,COC(=O)CCCC(=O)Nc1ccc(NC(=O)CSc2ccc(C)cc2)cc1
+15,18,COC(=O)CCCCCNC(=O)Nc1ccc(SC(F)(F)F)cc1
+15,19,COC(=O)CCCCCNC(=O)Nc1ccc(SC(F)(F)F)cc1
+15,20,COC(=O)CCCCCNC(=O)Nc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
+16,0,CCOc1cccc(-c2cnn(C)c2)c1
+16,1,CCOc1cccc(-c2cnn(C)c2)c1
+16,2,CCOc1cccc(-c2cnn(C)c2)c1
+16,3,CCOc1cccc(-c2cnn(C)c2)c1
+16,4,CCOc1ccccc1-c1cn(-c2ccccc2)nc1C
+16,5,CCOc1ccccc1-c1cn(-c2ccccc2)nc1-c1cccnc1
+16,6,CCOc1ccccc1-c1cnn(-c2c(F)cccc2F)c1
+16,7,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,8,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,9,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,10,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,11,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,12,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C#N
+16,13,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C#N
+16,14,CCOc1cc2c(cc1-c1nn(-c3c(F)cccc3F)cc1C(=O)O)OCO2
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+16,16,CCOc1ccccc1-c1nn(C)c2c1C(=O)SCC(C)(C)N2
+16,17,CCOc1ccccc1C(=O)n1nc2cc(Cl)ccc2c1Oc1c(F)cccc1F
+16,18,CCOc1ccccc1C(=O)n1nc2cc(Cl)ccc2c1Oc1c(F)cccc1F
+16,19,CCOc1ccccc1C(=O)n1nc2c(sc3nc(C)cc(C)c32)c1OC
+16,20,CCOc1ccccc1C(=O)n1nc2c(c1OC)CCc1cc3c(cc1-2)OCO3
+17,0,CN(C)CCCCCCCc1ccccc1
+17,1,CN(C)CCCCCCCCNC(=O)c1ccccc1
+17,2,CN(C)CCCCCCCCNC(=O)c1ccccc1
+17,3,CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
+17,4,CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
+17,5,CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
+17,6,CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
+17,7,CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
+17,8,CN(C)CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,9,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,10,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,11,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,12,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,13,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,14,CN(C)CCCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+17,15,CN(C)CCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1
+17,16,CN(C)CCCCCCCCC(=O)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
+17,17,CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
+17,18,CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
+17,19,CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
+17,20,CN(C)CCCCCCCCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
+18,0,O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
+18,1,O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
+18,2,O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
+18,3,O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
+18,4,O=C1c2ccccc2C(=O)N1Cc1ccc(C2C=CS(=O)(=O)CC2)cc1
+18,5,O=C1c2ccccc2C(=O)N1Cc1ccc(C2=C(c3ccccc3)Cc3cc(F)sc32)cc1
+18,6,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(C)cc4)C(=O)C32)c(OC)c1
+18,7,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(C(F)(F)F)cc4)C(=O)C32)c(OC)c1
+18,8,COc1ccc(C2C(C(=O)c3ccc(I)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1
+18,9,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)NO)ccc3C2=O)c(OC)c1OC
+18,10,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,11,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1OC
+18,12,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1OC
+18,13,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
+18,14,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
+18,15,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
+18,16,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)cc1OC
+18,17,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)Nc4ccc(C(=O)O)c(O)c4)ccc3C2=O)cc1OC
+18,18,COc1ccc(C=CC(=O)c2cccc3c2C(=O)c2ccc(N(C)Cc4ccc(OC)c(OC)c4)cc2S3(=O)=O)cc1OC
+18,19,COc1ccc(C=CC(=O)Nc2cccc3c2C(=O)c2ccc(-c4ccc(OC)c(OC)c4)cc2S3(=O)=O)cc1OC
+18,20,O=C(CNc1ccc(C(=O)c2ccc(F)cc2)c2sc3ccc(C(=O)O)cc3c(=O)c12)Nc1ccc(OCCN2CCOCC2)cc1
+19,0,COc1ncc(NS(=O)(=O)c2ccc(C)s2)cc1C(F)(F)F
+19,1,COc1ncc(NS(=O)(=O)c2ccc(C)s2)cc1C(F)(F)F
+19,2,COc1ncc(OC2CCN(C(=O)c3cccs3)CC2)cc1Cl
+19,3,COc1ncc(OC2CCN(C(=O)c3cccs3)CC2)cc1Cl
+19,4,COc1ncc(OC2CCN(C(=O)c3cccs3)CC2)cc1Cl
+19,5,COc1ncc(OC2CCN(C(=O)c3cccs3)CC2)cc1Cl
+19,6,COc1cnc(OC)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
+19,7,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)cc(OC)c1OC
+19,8,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,9,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,10,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,11,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,12,COc1cc(OC)cc(S(=O)(=O)N2CCC(N3CCN(C(C)=O)CC3)CC2)c1
+19,13,COc1cc(OC)cc(S(=O)(=O)N2CCC(N3CCN(C(C)=O)CC3)CC2)c1
+19,14,COc1cc(OC2CCN(C(=O)c3ccc(Cl)s3)CC2)ccc1C(=O)NC1CCCC(O)C12CCCCC2
+19,15,COc1cc(OC2CCN(C(=O)c3ccc(Cl)s3)CC2)ccc1C(=O)NC1CCC(N)CC12CCCCC2
+19,16,COc1cc(OC2CCN(C(=O)NCc3ccc(Cl)s3)CC2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
+19,17,COc1cc(OC2CCN(C)CC2)ccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
+19,18,COc1cc(OC2CCN(C)CC2)ccc1C(=O)Nc1ccc(C(=O)NC2CC2)s1
+19,19,COc1cc(OC2CCN(C)CC2)ccc1C(=O)Nc1ccc(C(=O)NC2CC2)s1
+19,20,COc1cc(OCC2(O)CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
+20,0,O=C1C=CC(=O)c2ccccc21
+20,1,O=C1C=CC(=O)c2ccccc21
+20,2,O=C1C=CC(=O)c2ccccc21
+20,3,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,4,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,5,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,6,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,7,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,8,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,9,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,10,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,11,O=C1c2cc(Cl)ccc2C(=O)c2c1cc(O)c1ccccc21
+20,12,O=C1c2ccc(Cl)cc2C(=O)c2c1cc(O)c1ccccc21
+20,13,O=C1c2ccc(Cl)cc2C(=O)c2c1cc(O)c1ccccc21
+20,14,O=C1c2ccc(Cl)cc2C(=O)c2c1cc(O)c1ccccc21
+20,15,O=C1C=CC(=O)c2c(O)ccc(O)c21
+20,16,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
+20,17,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
+20,18,O=C(Nc1ccc(Cl)c(Cl)c1)c1c(O)c(O)nc2ccccc12
+20,19,O=C(Nc1ccc(Cl)c(Cl)c1)c1c(O)c(O)nc2ccccc12
+20,20,O=C(Nc1ccc(Cl)c(Cl)c1)c1c(O)c(O)nc2ccccc12
+21,0,NC(=O)c1cccc(C=Nn2cnnc2)c1
+21,1,NC(=O)c1cccc(C=Nn2cnnc2)c1
+21,2,NC(=O)c1cccc(C=Nn2cnnc2C2CCCCC2)c1
+21,3,NC(=O)c1cccc(C=Nn2cnnc2C2CCCCC2)c1
+21,4,NC(=O)c1cccc(C=NNCc2ccco2)c1
+21,5,NC(=O)c1cccc(C=NNCc2ccco2)c1
+21,6,NC(=O)c1cccc(C=NNc2nc(-c3ccccc3)cs2)c1
+21,7,NC(=O)c1ccccc1-c1nnc(COc2cccc3ccccc23)[nH]1
+21,8,NC(=O)c1ccccc1Cc1nnc(SCc2ccccc2)n1C1CC1
+21,9,NC(=O)c1ccccc1Cc1nnc(SCc2ccccc2)n1C1CC1
+21,10,NC(=O)c1ccccc1Cc1nnc(SCc2ccc(Br)cc2)[nH]1
+21,11,NC(=O)c1ccccc1Cc1nnc(SCC(=O)O)n1-c1ccccc1
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+55,7,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)C)n1CC1CC1
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+57,0,O=C(Cc1ccccn1)Nc1ccccc1
+57,1,O=C(Cc1ccccn1)Nc1ccccc1
+57,2,O=C(Cc1ccccn1)Nc1ccccc1
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+57,5,O=C(Cc1ccccn1)Nc1ccc(C(F)(F)F)cc1
+57,6,O=C(Cc1ccccn1)Nc1ccc(C(F)(F)F)cc1
+57,7,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
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+57,16,O=C(CCc1cccc(O)c1)Nc1ccc2cn[nH]c2n1
+57,17,O=C(CCc1cccc(O)c1)Nc1ccc2cn[nH]c2n1
+57,18,O=C(CCc1cccc(O)c1)Nc1ccc2cn[nH]c2n1
+57,19,O=C(CCc1cccc(O)c1)Nc1ccc2cn[nH]c2n1
+57,20,O=C(CCc1cccc(O)c1)Nc1ccc2cn[nH]c2n1
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+58,1,CON=CCC(=O)c1ccccc1O
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+58,4,COC(=O)C=CC(=O)c1ccccc1O
+58,5,COC(=O)C=CC(=O)c1ccccc1O
+58,6,COC(=O)C=CC(=O)c1ccccc1O
+58,7,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,8,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,9,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+58,13,COC(=O)C=Cc1cc(O)c(O)c(C(=O)c2c(O)cc(O)cc2O)c1
+58,14,COC(=O)C=Cc1cc(O)c(O)c(C(=O)c2c(O)cc(O)cc2O)c1
+58,15,COC(=O)C=Cc1cc(O)c(O)c(C(=O)c2c(O)cc(O)cc2O)c1
+58,16,COC(=O)C=Cc1cc(O)c(O)c(C(=O)c2c(O)cc(O)cc2O)c1O
+58,17,COC(=O)C=Cc1cc(O)c(O)c(C(=O)c2c(O)cc(O)c3c(=O)c4ccc(O)c(O)c4oc23)c1
+58,18,COC(=O)C=Cc1cc(O)c(O)c(C(=O)c2cc(O)c(O)c(O)c2CC=C(C)C)c1
+58,19,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)c1c(O)cc(C)cc1O
+58,20,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)c1c(O)cc(C)cc1O
+59,0,Oc1ccc(NC(=S)c2ccccc2)cc1
+59,1,Oc1cccc(NC(=S)c2ccccc2)c1
+59,2,Oc1cccc(NC(=S)c2ccccc2)c1
+59,3,Oc1cccc(NC(=S)c2ccccc2)c1
+59,4,Oc1cccc(NC(=S)c2ccc(Cl)cc2)c1
+59,5,COc1cccc(-n2ncnc2C)c1
+59,6,COc1cccc(N(Cc2ccc(Cl)cc2)C(C)=O)c1
+59,7,COc1cccc(NC(=S)n2ccnc2)c1OC
+59,8,COc1ccccc1N1CCN(C(C)=O)CC1
+59,9,COc1ccccc1N1CCN(C(C)=O)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
+59,13,COc1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
+59,14,COc1ccccc1NC(=S)Nc1ccc(S(C)(=O)=O)cc1
+59,15,COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
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+59,20,O=C(Nc1ccc(-n2cccn2)cc1)C1(c2ccc(Cl)cc2Cl)CC1
+60,0,O=C(NCCCCCCCP(=O)(O)O)c1ccccc1
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+60,3,O=C(NCCCCCCCP(=O)(O)O)c1ccccc1
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+60,5,O=C(NCCCCCCCP(=O)(O)O)c1ccccc1
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+60,7,O=C(CCCCCCP(=O)(O)O)NCc1ccccc1
+60,8,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+61,0,CN1CCC(CC(=O)NCCn2cccc2F)CC1
+61,1,CN1CCC(CC(=O)NCCn2cc(F)cn2)CC1
+61,2,CNc1nc(CCNC(=O)c2cc3cc(F)ccc3[nH]2)cs1
+61,3,CNC(=O)C1CCCCC1C(=O)NCCN1CCOCC1
+61,4,CNC(=O)C1CCCCC1C(=O)NCCN1CCOCC1
+61,5,CNC(=O)C1CCCCC1C(=O)NCCN1CCOCC1
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+61,8,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CC3CCC2C3)CC1
+61,9,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
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+62,2,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,3,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,4,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21
+62,5,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21
+62,6,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21
+62,7,O=C(NCc1ccc(F)cc1)N1CCCC(COc2ccccc2)C1
+62,8,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,13,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,14,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,15,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,16,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
+62,17,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
+62,18,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
+62,19,O=C(NCCN1CCCCC1)c1ccc(S(=O)(=O)N2CCc3ccc(OCCF)cc3C2)cc1
+62,20,O=C(NCCN1CCCCC1)c1ccc(S(=O)(=O)N2CCc3ccc(OCCF)cc3C2)cc1
+63,0,CCCCC(=O)CC(N)C(=O)O
+63,1,CCCCC(=O)CC(N)C(=O)O
+63,2,CCCCCC(=O)c1ccc(O)cc1
+63,3,CCCCCC(=O)c1ccc(OC)cc1
+63,4,CCCCCC(=O)c1ccc(OC)c(OC)c1
+63,5,CCCCCC(=O)c1ccc(OC)c(OC)c1
+63,6,CCCCCC(=O)c1ccc(OC)c(OC)c1
+63,7,CCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,16,CCCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,17,CCCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,18,CCCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,19,CCCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,20,CCCCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+64,0,CCC(C)C(C)C
+64,1,CCC(C)C(C)C
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(C)NCc1ccccc1
+64,15,CCC(C)C(C)NCc1ccccc1
+64,16,CCC(C)C(C)NCc1ccccc1
+64,17,CCC(C)C(C)NCc1ccccc1
+64,18,CCC(C)C(C)NCc1ccccc1
+64,19,CCC(C)C(C)NCc1ccccc1O
+64,20,CCC(C)(CC)C(=O)Nc1ccccc1OC
+65,0,CCCC(=O)NCCc1ccccc1
+65,1,CCCC(=O)NCCc1ccccc1
+65,2,CCCC(=O)NCCc1ccccc1
+65,3,CCCCC(=O)NCCc1ccccc1
+65,4,CCCCC(=O)NCCc1ccccc1
+65,5,CCCCC(=O)NCCc1ccccc1
+65,6,CCCCC(=O)NCCc1ccccc1C
+65,7,CCCCC(=O)NCCc1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,15,CCCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,16,CCCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,17,CCCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C(=O)O
+65,18,CCCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1OC
+65,19,CCCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1OC
+65,20,CCCCCC(=O)NC(Cc1ccccc1)C(=O)c1cc2c(cc1OC)CCC(C)(C)O2
+66,0,c1ccc(N(Cc2cn(Cc3ccccn3)nn2)CC2CC2)cc1
+66,1,c1ccc(N(Cc2cn(Cc3ccccn3)nn2)CC2CC2)cc1
+66,2,CCOc1ccc(N2CCC(c3nnc(NC(=O)c4ccco4)s3)C2=O)cc1
+66,3,CCOc1ccc(N2CCC(c3nnc(NC(=O)c4ccco4)s3)C2=O)cc1
+66,4,CCOc1ccc(N2CCC(CNc3nncc(-c4c(C)cc(C)cc4C)n3)C2)cc1
+66,5,CCOc1ccc(N2CCC(CNC(=O)c3csc(C)n3)C2)cc1
+66,6,CCOc1ccc(N2CCC(CNC(=O)c3nc(C)sc3C)C2)cc1
+66,7,CCOc1ccc(N2CCC(CNC(=O)c3nc(C)sc3C)C2)cc1
+66,8,CCOc1ccc(N2CCC(CNC(=O)c3csc(-c4c(F)cccc4F)n3)C2)cc1
+66,9,CCOc1ccc(N2CCC(CNC(=O)c3sc(C)nc3C)C2)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)C)s3)nc3ccccc23)cc1
+66,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)(C)C)s3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)(C)C)s3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)NCCN(C)C)nc3c(-c4cccc(Cl)c4)cccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)NCCN(CC)CC)nc3cc4c(cc23)OCO4)cc1
+66,16,CCOc1ccc(Nc2nc(C(=O)NCCN(CC)CC)nc3cc4c(cc23)OCO4)cc1
+66,17,CCOc1ccc(CN2CC(n3cc(C(C)(C)C)nn3)CC2C(=O)NCc2ccccc2Cl)cc1OCC
+66,18,CCOc1ccc(CN2CC(n3cc(C(C)(C)C)nn3)CC2C(=O)NCc2ccccc2OC)cc1OCC
+66,19,CCOc1ccc(CN(C)c2c(NCCN(CC)Cc3ccccc3C(F)(F)F)c(=O)c2=O)cc1OC
+66,20,CCOc1ccc(CN(C)c2c(Nc3ccccc3C(=O)NCCCN(C)C)c(=O)c2=O)cc1OC
+67,0,COC(=O)CNCC(O)CO
+67,1,COC(=O)CNCC(O)CO
+67,2,COC(=O)CNCC(O)CO
+67,3,COC(=O)CNCC(O)CO
+67,4,COC(=O)CNCC(O)CO
+67,5,COC(=O)CNCC(O)CO
+67,6,COC(=O)CCNC(=S)NCC1CCCO1
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCC1CCOC1
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=NCC1CCCO1
+67,15,COC(=O)CCNC(N)=NCC1CCCO1
+67,16,COCCCNC(=O)NCC(O)CO
+67,17,COCCCNC(=O)NCC(O)CO
+67,18,COCCCNC(=O)NCC(O)CO
+67,19,COCCCNC(=O)NCC(O)COc1ccccc1
+67,20,COCCCNC(=O)NCC(O)COc1ccccc1
+68,0,Cc1nc(CCNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cs1
+68,1,CCC(CC)c1nccn1CCN1CCC(c2nc3ccccc3o2)CC1
+68,2,CCC(CC)c1nccn1CCN1CCC(c2nc3ccccc3o2)CC1
+68,3,CCC(CC)c1nccn1CCN1CCC(c2nc3cc(Cl)ccc3o2)CC1
+68,4,CCC(CC)c1nccn1CCN1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
+68,5,CCC(CC)c1nccn1CCN1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C(=O)O)nc32)CC1
+68,6,CCC(CC)c1nc(-c2ccc(NC(=O)NN=Cc3cccc(Br)n3)cc2)no1
+68,7,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,8,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)NCC(F)(F)F)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(NC(=O)CCCCCCC(=O)NO)c2)CC1
+68,16,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3cccc(Cl)c3Cl)CC1)n2CCCCCC(=O)O
+68,17,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3cccc(Cl)c3Cl)CC1)n2CCCCCC(=O)O
+68,18,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3cccc(Cl)c3Cl)CC1)n2CCCCCC(=O)O
+68,19,CCC(CC)CC(NC(=O)c1ccc(NCc2cccc(OCC(=O)NCCCCCCNCCCN)n2)cc1Cl)C(=O)O
+68,20,CCC(CC)CC(NC(=O)c1ccc(NCc2cccc(OCC(=O)NCCCCCCNCCCN)n2)cc1Cl)C(=O)O
+69,0,CC(Nc1nc2ccc(Cn3cncn3)cc2s1)c1nccs1
+69,1,CC(Nc1nc2ccc(Cn3cncn3)cc2s1)c1nccs1
+69,2,CC(Nc1nc2ccc(C(=O)NCc3cccnc3)cc2s1)c1ccccc1
+69,3,CC(Nc1nc2ccc(C(=O)NCc3cccnc3)cc2s1)c1nc2ccccc2s1
+69,4,CC(Nc1nc2ccc(C(=O)NCCN3CCOCC3)cc2s1)c1nccs1
+69,5,CC(Nc1nc2ccccc2s1)C(=O)NCc1n[nH]c(=S)o1
+69,6,CC(Nc1nc2ccccc2s1)C(=O)NCCn1nc(-c2ccc(Cl)cc2)oc1=O
+69,7,CC(Nc1nc2ccccc2s1)C(=O)NCCn1nc(-c2ccc(Cl)cc2)oc1=O
+69,8,CC(NCCn1nc(-c2ccc(Cl)cc2)oc1=O)C(=O)Nc1nc2ccccc2s1
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,16,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CN(C)CCNc1c(Nc2ccc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2Cl)c(=O)c1=O
+69,20,CN(C)CCNc1c(Nc2ccc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2Cl)c(=O)c1=O
+70,0,COC(=CP(=O)(O)O)OC
+70,1,COC(=CP(=O)(O)O)OC
+70,2,COC(=CP(=O)(O)O)OC
+70,3,COC(=CP(=O)(O)O)OC
+70,4,COc1ccccc1NCP(=O)(O)O
+70,5,COc1ccccc1NCP(=O)(O)O
+70,6,COc1ccccc1NCP(=O)(O)O
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,16,O=C(Nc1cc(O)cc2ccccc12)C1(O)CCCC1
+70,17,O=C(Nc1cc(O)cc2ccccc12)C1(O)CCCC1
+70,18,O=C(Nc1cc(O)cc2ccccc12)C(O)(c1ccccc1)c1ccccc1
+70,19,O=C(Nc1cc(O)cc2ccccc12)c1ccc(O)c(O)c1
+70,20,O=C(NCCOc1ccc(F)cc1)NC1CCC(O)CC1
+71,0,Cn1c(-c2ccccc2)csc1=S
+71,1,Cn1c(-c2ccccc2)csc1=S
+71,2,Cn1c(-c2ccccc2)csc1=S
+71,3,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,19,Cn1cnc2cc(N)c(-c3ccc(Cl)cc3)cc2c1=O
+71,20,Cn1cnc2cc(N)c(-c3ccc(Cl)cc3)cc2c1=O
+72,0,COc1ccc(Cl)c(Br)c1Cl
+72,1,COc1ccccc1Br
+72,2,O=C(Oc1ccccc1)c1ccncc1
+72,3,O=C(Oc1ccccc1)c1ccncc1
+72,4,O=C(Oc1ccccc1)c1ccncc1
+72,5,O=C(Oc1ccccc1)c1ccncc1
+72,6,O=C(Oc1ccccc1)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,16,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1Cl
+72,17,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1Cl
+72,18,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1Cl
+72,19,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1Cl
+72,20,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1Cl
+73,0,CCC(NCC(F)(F)F)c1cccnc1
+73,1,CCC(NCC(F)(F)F)c1cn[nH]c1
+73,2,CCC(NCC(N)=O)c1cnccn1
+73,3,CCC(NCC(N)=O)c1cnccn1
+73,4,CCC(NCC(N)C(C)C)c1cnccn1
+73,5,CCC(NCC(N)C(C)C)c1cnccn1
+73,6,CCC(NCC(N)C(C)C)c1cnccn1
+73,7,CCC(NCC(N)C(C)C)c1cnccn1
+73,8,CCC(NCC(N)C(C)C)c1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,12,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,13,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,14,CC(C)NCC(O)COC(c1ccccc1)c1cccnc1
+73,15,CC(C)NCC(O)COC(c1ccc(F)cc1)c1cccnc1
+73,16,CC(C)NCC(O)COC(c1ccc(F)cc1)c1cccnc1
+73,17,CC(C)(C)OCC(O)CNC(C)(C)C(=O)NC1CCCC1
+73,18,CC(C)NCC(O)COC(C)(C)CN1CCOCC1
+73,19,CC(NC(=O)NCC(C)(C)N(c1ccccc1)c1ccccc1)c1nc(C2CC2)no1
+73,20,CC(NC(=O)NCC(C)(C)N(c1ccccc1)c1ccccc1)c1nc(C2CC2)no1
+74,0,CN1CCN(Cc2cc3ccccc3s2)CC1
+74,1,CN1CCN(Cc2cc3ccccc3s2)CC1CCO
+74,2,CN1CCN(Cc2cc3ccccc3s2)CC1CCO
+74,3,CN1CCN(Cc2cc3ccccc3s2)CC1CCO
+74,4,CN1CCN(Cc2cc3c(C(N)=O)cccc3s2)CC1
+74,5,CN1CCN(Cc2cc3c(C(=O)O)cccc3s2)CC1
+74,6,CN1CCN(C(=O)Cc2csc3ccccc23)C2CS(=O)(=O)CC21
+74,7,CN1CCN(C(=O)Cc2csc3ccccc23)C2CS(=O)(=O)CC21
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)CC1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3c(N4CCCC4)c4ccccc4nc3c2)CC1
+74,14,CN1CCN(CCC(=O)Nc2ccc3c(N4CCCC4)c4ccccc4nc3c2)CC1
+74,15,CN1CCN(CCC(=O)Nc2ccc3c(N4CCCC4)c4ccccc4nc3c2)CC1
+74,16,CN1CCN(CCC(=O)Nc2ccc3c(N4CCCC4)c4ccccc4nc3c2)CC1
+74,17,CN(CCO)c1cccc(C(=O)Nc2cccc(NC(=O)c3cc4ccccc4s3)c2)n1
+74,18,CN(CCO)c1cccc(C(=O)Nc2ccc(-n3cnc4ccccc4c3=O)cc2)n1
+74,19,CN(CCO)C(=O)c1ccc2nc(Cn3ccc4ccccc4c3=O)n(C)c2c1
+74,20,CN(CCO)C(=O)c1cccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)N=C2c2ccccc2)c1
+75,0,CNS(=O)(=O)c1nncs1
+75,1,CNS(=O)(=O)c1nncs1
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccc2cccnc2c1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccc2cccnc2c1[N+](=O)[O-]
+75,14,CNC(=O)Nc1cc2c(cc1F)CC(=O)O2
+75,15,O=C(Nc1nc2c(F)cccc2s1)Oc1ccccc1[N+](=O)[O-]
+75,16,O=C(Nc1nc2c(F)cccc2s1)Oc1ccccc1[N+](=O)[O-]
+75,17,O=C(Nc1nc2c(F)cccc2s1)Oc1ccccc1[N+](=O)[O-]
+75,18,O=C(Nc1nc2c(F)cccc2s1)Oc1ccccc1[N+](=O)[O-]
+75,19,O=C(Nc1nc2c(F)cccc2s1)Oc1ccccc1[N+](=O)[O-]
+75,20,O=C(Nc1nc2c(F)cccc2s1)Oc1ccccc1[N+](=O)[O-]
+76,0,C[n+]1cc(Cc2ccccc2)on1
+76,1,C[n+]1cc(Cc2ccccc2)on1
+76,2,C[n+]1cc(Cc2ccccc2)on1
+76,3,C[n+]1cc(Cc2ccccc2)on1
+76,4,C[n+]1cc(Cc2ccccc2)on1
+76,5,O=c1nc(Cc2ccccc2)ss1
+76,6,O=c1nc(Cc2ccccc2)ss1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCC(c2ccccc2)S1
+76,16,O=C(C=Cc1ccccc1)C1SCCC(c2ccccc2)S1
+76,17,O=C(C=Cc1ccccc1)C1SCCC(c2ccccc2)S1
+76,18,O=C(C=Cc1ccccc1)C1SCCC(c2ccccc2)S1
+76,19,O=C(C=Cc1ccccc1)C1SCCC(c2ccccc2)S1
+76,20,O=C(C=Cc1ccccc1)CC1COC(=O)S1
+77,0,O=C(NCCc1c[nH]cn1)c1ccco1
+77,1,O=C(NCCc1c[nH]cn1)c1ccco1
+77,2,O=C(NCCc1c[nH]cn1)c1ccco1
+77,3,O=C(NCCc1c[nH]cn1)c1ccco1
+77,4,O=C(NCCc1c[nH]cn1)c1ccco1
+77,5,O=C(NCCc1ccccc1Cl)c1ccco1
+77,6,O=C(NCCc1ccccc1Cl)c1ccco1
+77,7,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+77,8,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,13,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,14,O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
+77,15,O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
+77,16,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+77,17,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+77,18,O=C(CCNCc1ccco1)N1CCN(c2ccccc2Cl)CC1
+77,19,O=C(CCNCc1ccco1)N1CCN(c2ccccc2Cl)CC1
+77,20,O=C(CCNCc1ccco1)N1CCN(c2cc3ccoc3cc2Cl)CC1
+78,0,CC(C)(C)NC(=O)C1CCCCC1
+78,1,CC(C)(C)NC(=O)C1CCc2ccccc2C1
+78,2,CC(C)(C)NC(=O)C1CCc2ccccc2C1
+78,3,CC(C)(C)NC(=O)C1CCc2ccccc2C1
+78,4,CC(C)(C)NC(=O)C1CCc2ccccc2C1
+78,5,CC(C)(C)NC(=O)C1CCc2ccccc2C1
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1C(C(=O)O)CCC(O)(CO)C12CCCCC2
+78,13,CC(C)(C)C(=O)NC1C2(CCCC3(CCCCC3)C2)C(c2ccc(F)cc2)C2(CC3(CCC(O)CC3)CCC2(C)C)C2(CCCCN2)C12CCCC(=O)N2
+78,14,CC(C)(C)C(=O)NC12CC(c3ccc(F)cc3)(C13CCCC1(CCC(O)CC1)C3)C1(CC3(CCC(O)CC3)CCC1(F)C#N)C1(CCCCN1)C21CCCC(=O)N1
+78,15,CC(C)(C)C(=O)NC1CC(N)(CO)CC(c2ccc(F)cc2)C12CC1(CCC(O)(c3ccccc3)CC1)CC1(CCC(O)(c3ccccc3)CC1)C2
+78,16,CC(C)(C)C(=O)NC1Cc2nn(C(C)(C)C)cc2C(c2ccc(F)cc2)C12CC1(CCC(O)CC1)CC1(CCC(O)(c3ccccc3)CC1)C2
+78,17,CC(C)(C)C(=O)NC1Cc2cc(O)ccc2C(c2ccc(F)cc2)C1N1CCOCC1
+78,18,CC(C)(C)C(=O)NC1CC(C(=O)Nc2ccc(F)c(F)c2)C(C(=O)O)CC1O
+78,19,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1NC(=O)c1ccc(F)c(F)c1
+78,20,CC(C)(C)C(=O)NC1CCC(O)C(NC(=O)c2ccc(C(F)(F)F)cc2)C1O
+79,0,CC1=CC(Cc2ccccc2)CO1
+79,1,CC1=CC(CCc2ccccc2)CO1
+79,2,CC1=CC(CCc2ccccc2)CO1
+79,3,CC1=CC(CCc2ccccc2)CO1
+79,4,CC1=CC(CCc2ccccc2)CO1
+79,5,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,6,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(C)Oc2cccc(O)c2C1c1ccccc1
+79,15,CCOC(=O)C1=C(C)Oc2cccc(O)c2C1c1ccccc1
+79,16,CCOC(=O)c1oc(=O)c2ccccc2c1Cc1ccccc1
+79,17,CCOC(=O)c1oc(=O)c2c(OC)cccc2c1Cc1ccccc1
+79,18,CCOC(=O)c1oc(=O)c2c(O)cc(O)c(C(C)C)c2c1CC
+79,19,CC(C)=CCc1c(C(=O)O)c2ccccn2c1C
+79,20,CC(C)=CCc1c(C)[nH]c(C(=O)O)c1C
+80,0,COc1ccc(OCc2nnc(-c3ccccc3)s2)cc1
+80,1,COc1ccc(OCc2nnc(-c3ccccc3)s2)cc1
+80,2,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,3,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,4,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,5,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C(=Cc2ccccc2)C(=O)Nc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C(=Cc2ccccc2)C(=O)Nc2ccccc2)c1
+80,16,COc1cccc(OC)c1C=CC(=O)C(=Cc1ccccc1)C(=O)NCc1ccccc1
+80,17,COc1cccc(OC)c1C=CC(=O)C(=Cc1ccccc1)C(=O)NCc1ccccc1
+80,18,COc1cccc(OC)c1C=CC(=O)C(NC(=O)C=Cc1ccccc1)C(C)C
+80,19,COc1cccc(OC)c1C=CC(=O)C(NC(=O)C=Cc1c(OC)cc(O)cc1OC)C(C)C
+80,20,COc1cccc(OC)c1C=CC(=O)C(NC(=O)C=Cc1c(OC)cc(O)cc1OC)C(C)C
+81,0,COc1cccc(NC(=O)Nc2ccc(C(C)=O)c3ccccc23)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(C(C)=O)c3ccccc23)c1
+81,2,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C)cc3)c3ccccc23)c1
+81,3,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C)cc3)c3ccccc23)c1
+81,4,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C)cc3)c3cncnc23)c1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,12,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,13,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccc(OC)cc4)n3)ccc21
+81,14,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccc(OC)cc4)n3)ccc21
+81,15,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
+81,16,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
+81,17,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(OC)c4)c(Cl)c3)c2c1
+81,18,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(OC(F)(F)F)c4)c(Cl)c3)c2c1
+81,19,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(OC(F)(F)F)c4)c(Cl)c3)c2c1
+81,20,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(OC(F)(F)F)c4)c(Cl)c3)c2c1
+82,0,c1ccc(-c2ccsc2)cc1
+82,1,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,2,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,3,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,4,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,5,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,7,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,8,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,13,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,14,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+82,15,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+82,16,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+82,17,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+82,18,COc1cccc(-c2ccc(NC(=O)c3cccs3)c(OC)c2)c1
+82,19,COc1cccc(-c2ccc(NC(=O)c3ccc(-c4ccccc4)s3)cc2)c1
+82,20,COc1cccc(-c2ccc(NC(=O)c3c(-c4cccs4)noc3C)cc2)c1
+83,0,Cc1nonc1CC(=O)N1CCOCC1
+83,1,Cc1nonc1CC(=O)N1CCOCC1
+83,2,Cc1nonc1CC(=O)N1CCOCC1
+83,3,Cc1nonc1CC(=O)N1CCOCC1
+83,4,Cc1nonc1CC(=O)N1CCOCC1
+83,5,Cc1nonc1CC(=O)N1CCOCC1
+83,6,Cc1nonc1CC(=O)N1CCOCC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1OC(C)C
+83,13,CCN(CC)Cc1nccnc1OC(C)C
+83,14,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+83,15,CC(C)CNC(=O)C1C=Cc2cccnc2S1
+83,16,CC(C)CNC(=O)C1C=Cc2c(O)ccnc2S1
+83,17,CC(C)CNC(=O)C1C=Cc2c(O)ccnc2S1
+83,18,CC(C)CNC(=O)C12CCC(F)(F)C1C2
+83,19,CC(C)CCNC(=O)C1Sc2cc3c(cc2-c2c1cnn2C)OCO3
+83,20,CC(C)CCNC(=O)C1Sc2cc3c(cc2-c2c1cnn2C)OCO3
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1cccnc1
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1cccnc1
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)c(Cl)c2)cc1C
+84,14,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)c(Cl)c2)cc1C
+84,15,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)c(Cl)c2)cc1C
+84,16,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1Cl
+84,17,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1Cl
+84,18,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1Cl
+84,19,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1Cl
+84,20,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1Cl
+85,0,COC1CCOC2(CCC3CCC2(c2ccco2)N3)C1
+85,1,COC1CCOC2(CCC3CCC2(c2ccco2)N3)C1
+85,2,COC1CCOC2(CCCN(Cc3ccccn3)C2=O)C1
+85,3,COC1CCOC2(CCCN(Cc3ccc4ccccc4n3)C2)C1
+85,4,COC1CCOC2CCN(Cc3ccc4ccccc4n3)CC12
+85,5,COC1CCOC2C(O)CN(Cc3ccc4ccccc4n3)CC12
+85,6,COC1CCOC2CCN(Cc3ccc(C)o3)CC12
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,9,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1C2CCC1CC(OCc1ccccc1)C2
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1C2CCC1CC(OCc1ccccc1)C2
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1C2CCC1CC(OCc1ccccc1)C2
+85,18,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1C2CCC1CC(OCc1ccccc1)C2
+85,19,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1C2CCC1CC(OCc1ccccc1)C2
+85,20,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1C2CCC1CC(OCc1ccccc1)C2
+86,0,CC1Cc2ccccc2C(c2ccc(C(=O)O)cc2)N1
+86,1,CC1Cc2ccccc2C(c2ccc(C(=O)O)cc2)N1
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+88,2,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccccc1
+88,3,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccccc1
+88,4,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccccc1
+88,5,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccccc1
+88,6,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1cccc(Br)c1
+88,7,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc2c(c1)OCO2
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,13,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
+88,14,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
+88,15,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+88,16,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+88,17,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+88,18,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1
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+89,0,O=C1CNC(=S)N1Cc1ccccc1
+89,1,O=C1CNC(=S)N1Cc1ccccc1
+89,2,O=C1CNC(=S)N1Cc1ccccc1
+89,3,O=C1NCCN1Cc1ccccc1F
+89,4,O=C1NCCN1Cc1ccccc1Cl
+89,5,O=C1NCCN1Cc1ccccc1Cl
+89,6,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,7,O=C1NCCN1CC1(c2ccccc2)CC1
+89,8,O=C1NCCN1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,13,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,14,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,15,O=C1N(CC(O)c2cccc(Cl)c2)CCN1c1ccc(F)cc1
+89,16,O=C1N(CC(O)c2cccc(Cl)c2)CCN1c1ccc(F)cc1
+89,17,O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(OC(F)(F)F)cc1
+89,18,O=C(Nc1cccc(OC(F)(F)F)c1)Nc1nnc(C(F)(F)F)s1
+89,19,O=C(Nc1cccc(OC(F)(F)F)c1)Nc1nnc(C(F)(F)F)s1
+89,20,O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc(C(F)(F)F)s1
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+91,4,CS(=O)(=O)C#Cc1ccc(C(O)P(=O)(O)O)c2ccccc12
+91,5,O=P(O)(O)C(F)(F)C1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4ccccc4cc3Oc3ccc(F)cc3)Cc3cc(O)c(O)cc32)cc1
+91,13,N=C(N)c1ccc(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(O)C2O)c(O)c1
+91,14,N=C(N)c1ccc(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(O)C2O)c(O)c1
+91,15,N=C(N)c1ccc(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(O)C2O)c(O)c1
+91,16,N=C(N)c1ccc(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)c(O)c1
+91,17,N=C(N)c1ccc(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)c(O)c1
+91,18,N=C(N)c1ccc(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)c(O)c1
+91,19,N=C(N)c1ccc(COC(=O)c2cc3ccc(O)c(C(=O)c4ccc(O)cc4O)c3cc2O)cc1
+91,20,N=C(N)c1ccc(COC(=O)c2cc3ccc(O)c(C(=O)c4ccc(O)cc4O)c3cc2O)cc1
+92,0,CCC(C(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1C
+92,1,CCC(C(=O)Nc1nnc(-c2ccccc2C)s1)n1cccn1
+92,2,CCC(C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)n1cncn1
+92,3,CCC(C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)n1cncn1
+92,4,CCC(C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)n1cccn1
+92,5,CCC(C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)n1cccn1
+92,6,CCC(C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)n1cccn1
+92,7,CCC(C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)n1cccn1
+92,8,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)nn(-c2cccc(C(F)(F)F)c2)c1=O)N(C)C
+92,12,CCC(Cn1c(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2)n[nH]c1=S)NC(=O)c1ccn[nH]1
+92,13,CCC(Cn1c(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n[nH]c1=S)OC(C)=O
+92,14,CCC(CN(Cc1ccc2cn[nH]c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N1CCOCC1
+92,15,CCC(C)c1nn(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)c(=O)n1CC
+92,16,CCC(C)C(Nc1c(Nc2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)c(=O)c1=O)C(=O)OC
+92,17,CCC(C)C(NC(=O)c1cccc(-n2cc(-c3cccc(C(=N)N)c3)nn2)c1)C(=O)O
+92,18,CCC(C)C(NC(=O)c1cccc(-n2cc(-c3cccc(C(=N)N)c3)nn2)c1)C(=O)O
+92,19,CCC(C)C(NC(=O)c1cccc(-n2cc(-c3cccc(C(=N)N)c3)nn2)c1)C(=O)NC(C#N)Cc1c[nH]c2ccccc12
+92,20,CC(C)CC(NC(=O)Nc1cccc(-c2ccc3[nH]ncc3c2)c1)C(=O)NC(CC(C)C)C(=O)Nc1ccnc2cc(Cl)ccc12
+93,0,c1ccc2c(c1)nc(NCCCN1CCCC1)c1cccn12
+93,1,c1ccc2c(c1)nc(NCCCN1CCCC1)c1nc3ccccc3n12
+93,2,c1ccc2c(c1)nc(NCCCN1CCCC1)c1nc3ccccc3n12
+93,3,c1ccc2c(c1)nc(NCCCN1CCCC1)c1nc3ccccc3n12
+93,4,O=c1c2ncnn2cnn1Cc1nc2ccccc2[nH]1
+93,5,O=c1c2nc(-c3ccco3)nn2cnn1Cc1nc2ccccc2[nH]1
+93,6,O=c1c2nc(-c3ccco3)nn2cnn1Cc1nc2ccccc2[nH]1
+93,7,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,8,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCn1cccn1)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc(CNc2nc(C(F)(F)F)nc3ccccc23)c1Cc1ccccc1
+93,14,Cn1c(CN2CCN(CC(F)(F)F)C2=O)cc2cc(C(N)=O)ccc21
+93,15,Cn1c(CN2CCN(CC(F)(F)F)C2=O)cc2cc(C(N)=O)ccc21
+93,16,Cn1c(CN2CCN(CC(F)(F)F)C2=O)c(C(=O)NCc2ccccc2)c2ccccc21
+93,17,Cn1c(CN2CCN(CC(F)(F)F)C2=O)cc2c(NCc3ccccc3)nc(C(C)(C)C)nc21
+93,18,Cn1c(CN2CCOCC2)nc2c(NCC(O)c3ccccc3)nc(NCCO)nc21
+93,19,Cn1c(CN2CCOCC2)nc2c(NCC(O)c3ccccc3)nc(NCCO)nc21
+93,20,Cn1c(CN2C(=O)C(=NO)c3cc(C(=O)NCCN4CCOCC4)ccc32)nc2ccccc21
+94,0,O=C(c1cc(-c2ccccc2)co1)N1CCOCC1
+94,1,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,2,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,3,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,4,O=C(COc1ccc(F)cc1)NC1CC1
+94,5,O=C(COc1ccc(F)cc1)NC1CC1
+94,6,O=C(COc1ccc(F)cc1)NC1CC1
+94,7,O=C(COc1ccc(F)cc1)NC1CC1
+94,8,O=C(COc1ccc(F)cc1)NC1CC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCCCC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,12,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,13,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,14,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,15,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,16,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,17,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,18,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,19,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,20,O=C(COc1ccc(F)cc1Cl)Nc1ccc(OC(F)(F)F)cc1
+95,0,CNC(=O)c1ccccn1
+95,1,CNC(=O)c1ccccn1
+95,2,CNC(=O)c1nccc2ccccc12
+95,3,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,4,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,5,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,6,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1cc(OCc2ccccc2)ccn1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8a0c67a34bf8af898307413f9c8b4bbcdf194cbc
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_1.csv
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+23,2,O=C1CC(c2ccccc2)C(O)(C(=O)O)CC1c1ccccc1
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+23,7,O=C(O)C(Sc1ccccc1)C(=O)c1ccon1
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+23,10,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
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+23,20,CS(=O)(=O)N(Cc1cc(-c2ccccc2)[nH]n1)Cc1cccs1
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+24,9,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1ccco1
+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
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+24,20,CN1CCN(C(=O)c2cc(-c3nnc4ccccn34)nc3ccccc23)CC1
+25,0,CC(C)(C)c1cc2c(cc1Cl)C(=O)c1cccc(O)c1C2=O
+25,1,CC(C)(C)c1cc2c(cc1Cl)C(=O)c1cccc(O)c1C2=O
+25,2,CC(C)(C)c1cccc(Cl)c1OC(=O)Nc1ccccn1
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+34,10,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,11,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+34,20,NS(=O)(=O)CCN1CCN(C(=O)CCCNC(=O)C2CC3CCC2C3)CC1
+35,0,O=C(O)Cc1ccccc1C=Cc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
+35,1,O=C(O)Cc1ccccc1C=Cc1nc2cc(Br)ccc2[nH]1
+35,2,O=C(O)Cc1ccccc1C=Cc1nc2cc(Br)ccc2[nH]1
+35,3,O=C(CCc1ccccc1Br)Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1
+35,4,O=C(CCc1ccccc1Br)Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1
+35,5,O=C(CCc1ccccc1Br)Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1
+35,6,O=C(CCc1ccccc1Br)NC1CCCCN(Cc2cccc(Cl)c2)C1=O
+35,7,O=C(CCc1ccccc1Br)NC1CCCCN(Cc2cccc(Cl)c2)C1=O
+35,8,O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1ccc(Br)cc1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)N1CCN(Cc2ccccc2)CC1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,12,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,13,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,14,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCCN1CCOCC1
+35,15,O=C(Cc1cccc(-n2c(C=Cc3ccccc3F)nc3ccccc3c2=O)c1)NCc1ccncc1
+35,16,O=C(c1ccc(CNc2ncnc3c(C(F)(F)F)cccc23)cc1)N1CCN(Cc2ccccc2)CC1
+35,17,O=C(c1ccc(Nc2ncnc3c(-c4nnco4)cccc23)cc1)N1CCN(Cc2ccccc2)CC1
+35,18,O=C(c1ccc(Nc2ncnc3c(-c4nnco4)cccc23)cc1)N1CCN(Cc2ccccc2)CC1
+35,19,O=C(NCCc1ccncc1)c1cccc2c(Nc3ccc(C(=O)N4CCCCCCC4)cc3)ncnc12
+35,20,O=C(NCCc1ccncc1)c1cccc2c(Nc3ccc(C(=O)N4CCCCCCC4)cc3)ncnc12
+36,0,Cc1ccc(C#N)cc1Cl
+36,1,Cc1ccc(C#N)cc1Cl
+36,2,Cc1ccc(C#N)cc1Cl
+36,3,Cc1ccc(C#N)cc1Cl
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+38,1,COCC1=C(O)C(=O)c2c(Cc3ccccc3)cccc2C1=O
+38,2,COCC1=C(O)C(=O)c2c(Cc3ccccc3)cccc2C1=O
+38,3,COCC1=C(O)C(=O)c2c(Cc3ccccc3)cccc2C1=O
+38,4,COCC1=C(O)C(=O)c2c(Cc3ccccc3)cccc2C1=O
+38,5,COCCS(=O)(=O)CC1CC(NC(=O)c2ccccc2)CC(CO)O1
+38,6,COCCS(=O)(=O)CC1CC(NC(=O)c2ccccc2)CC(CO)O1
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+38,8,COCCS(=O)(=O)CCN1C(=O)C(C)=C(C)C1=O
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+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
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+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,13,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)N(Cc1ccccc1)C2=O
+38,14,COc1cc2c(cc1OCCCN1CCCCCC1)N=CC1CCC(=O)N1C2=O
+38,15,COc1ccc(OC)c(C2c3nc[nH]c3C(=O)N2CCCO)c1
+38,16,COc1cc(C=NNC(=O)c2cnccn2)ccc1OCCn1cccc1
+38,17,COc1cc(NC(=O)CCS(=O)(=O)c2ccccc2)ccc1Nc1ncnc2nccnc12
+38,18,COc1cc(NC(=O)CCS(=O)(=O)c2ccccc2)ccc1Nc1ncnc2nccnc12
+38,19,COc1cc(NC(=O)Cc2c[nH]c3ccccc23)cc(OCCN2CCCCCC2)c1
+38,20,COc1cc(NC(=O)CSc2nc(-c3cnccn3)nc3ccccc23)cc(OC)c1OC
+39,0,C=CCOc1ccc(Cl)cc1C(O)c1ccc(OC)cc1
+39,1,C=CCOc1ccc(Cl)cc1C(O)c1ccc(F)cc1
+39,2,C=CCOc1cc2c(c(OC)c1OC)OCO2
+39,3,C=CCOc1ccc(OC)c(C(C)=O)c1
+39,4,C=CCOc1ccc(OC)c(C(C)=O)c1
+39,5,C=CCOc1ccc(C(O)c2ccc(Cl)cc2)cc1
+39,6,C=CCNc1ccc(OC(C)(C)C)cc1
+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCN1CC(Oc2ccc(C)c(C)c2)CC1=O
+39,14,C=CCN1CC(Oc2ccc(C(F)(F)F)cc2)CC1=O
+39,15,C=CCN1Cc2ccc(OCC(F)(F)F)cc2C1
+39,16,C=CCN1CCc2cc(OCC(F)(F)F)ccc21
+39,17,Fc1ccc(CN(Cc2ccccc2)C2CCCC2)cc1
+39,18,Fc1ccc(CN(Cc2ccccc2)C2CCCC2)cc1
+39,19,Fc1ccc(CN(Cc2ccccc2)C2CCCC2)cc1
+39,20,Cc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1
+40,0,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,1,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,2,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,3,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,4,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,5,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,6,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
+40,7,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
+40,8,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,9,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,12,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,13,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,14,CCCn1c(=O)c2cc(OC)ccc2n(Cc2ccccc2)c1=O
+40,15,CCCn1c(=O)c2cc(OC)ccc2n(Cc2ccccc2)c1=O
+40,16,CCCn1c(=O)c2cc(OC)ccc2n(Cc2ccccc2)c1=O
+40,17,CCCn1c(=O)c2cc(OC)ccc2n(Cc2ccccc2)c1=O
+40,18,CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O
+40,19,CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O
+40,20,CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O
+41,0,CC(=O)OC1CC2C(C)(CCC3C4(C)CCC(=O)C(C)(C)C4CC(OC(C)=O)C23C)C(C(O)CCCCC(C)C)O1
+41,1,CC(=O)OC1CC2C(C)(CCC3C4(C)CCC(=O)C(C)(C)C4CC(OC(C)=O)C23C)C(C(O)CCCCC(C)C)O1
+41,2,CC(=O)OC1CC2C(C)(CCC3C4(C)CCC(=O)C(C)(C)C4CC(OC(C)=O)C23C)C(C(O)CCCCC(C)C)O1
+41,3,CC(=O)OC1CC2C(C)(CCC3C4(C)CCC(=O)C(C)(C)C4CC(OC(C)=O)C23C)C(C(O)CCCCC(C)C)O1
+41,4,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,5,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,6,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,7,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
+41,14,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
+41,15,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NCCC(C)C
+41,16,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NCCC(C)C
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+41,18,Cc1cc(C(=O)NC(CC(C)C)C(=O)NCCCCC(=O)O)no1
+41,19,CC(=O)N1CCC(C(=O)NC(CCCCCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)CC1
+41,20,CC(=O)N1CCC(C(=O)NC(CCCCCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)CC1
+42,0,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,1,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,2,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,3,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,4,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,5,O=C(NN=Cc1ccco1)c1ccncc1
+42,6,O=C(NN=Cc1ccco1)c1ccncc1
+42,7,O=C(NN=Cc1ccco1)c1ccncc1
+42,8,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1nccn1CCOc1ccc(Cl)cc1
+42,13,O=[N+]([O-])c1nccn1CCOc1ccc(Cl)cc1
+42,14,Cn1cnnc1SCC(=O)NC1CC1
+42,15,Cn1cnnc1SCC(=O)NC1CC1
+42,16,Cn1cnnc1SCC(=O)NC1CC1
+42,17,Cn1cnnc1SCC(=O)NC1CC1
+42,18,Cn1cnnc1SCC(=O)NC1CC1
+42,19,Cn1cnnc1SCC(=O)NC1CC1
+42,20,Cn1cnnc1SCC(=O)NC1CC1
+43,0,O=C(Nc1ccccc1)C(Cl)Cl
+43,1,O=C(Nc1ccccc1)C(F)(F)F
+43,2,O=C(Nc1ccccc1)C(F)(F)F
+43,3,O=C(Nc1ccccc1)C(F)(F)F
+43,4,O=C(Nc1ccccc1)C(F)(F)F
+43,5,O=C(Nc1ccccc1)C(F)(F)F
+43,6,O=C(Nc1ccccc1)C(F)(F)F
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)N1CCCC1
+43,12,O=C(Nc1ccccc1)N1CCCNCC1
+43,13,O=C(Nc1ccccc1)N1CCCNCC1
+43,14,O=C(Nc1ccccc1)N1CCCNCC1
+43,15,O=C(Nc1ccccc1)N1CCCNCC1
+43,16,O=C(Nc1ccccc1)N1CCCNCC1
+43,17,CNC(=O)N1CCCNCC1
+43,18,CNC(=O)N1CCCNCC1
+43,19,CNC(=O)N1CCCNCC1
+43,20,CNC(=O)N1CCCNCC1
+44,0,O=C(O)CCC(=O)c1ccccc1
+44,1,O=C(O)CCC(=O)c1ccccc1
+44,2,O=C(O)CCC(=O)c1ccccc1
+44,3,O=C(O)CCC(=O)c1ccccc1
+44,4,O=C(O)CCC(=O)c1ccccc1
+44,5,O=C(O)CCC(=O)c1ccccc1
+44,6,O=C(O)CCC(=O)c1ccccc1
+44,7,O=C(OCCCc1ccccc1)c1ccccc1
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1
+44,13,O=C(NCCc1ccccc1)c1ccccc1
+44,14,O=C(NCCc1ccccc1)c1ccccc1
+44,15,O=C(NCCc1ccccc1)c1ccccc1
+44,16,O=C(NCCc1ccccc1)OCc1ccccc1
+44,17,O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1
+44,18,O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1
+44,19,O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1
+44,20,O=C(NCCc1ccccc1)NCc1ccccc1
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+45,2,CC1CC2C3CC=C4C5CC(C(C)(C)CCO)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C2(C)C(C3(CO)CO3)CCC12C
+45,3,CC1CC2C3CC=C4C5CC(C(C)(C)CCO)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C2(C)C(C3(CO)CO3)CCC12C
+45,4,CC(C)(CCO)C1CCC(NC(=O)C=Cc2ccccc2OC(F)(F)F)CC1
+45,5,CC(C)=CCCC(C)=CCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O
+45,6,CC(C)=CCCC(C)=CCOC1CCCCC1NC(=O)c1ccccc1C(F)(F)F
+45,7,CC(C)=CCCC(C)=CCOC1C(NC(=O)CCC(=O)O)CC(N)C(OC2OC(CO)C(O)C(O)C2N)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,12,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,13,CC(C)CNC(=O)C1CCC(CNC(=O)Cn2c(-c3ccccc3)cccc2=O)CC1
+45,14,CC(C)CN(CCC1CCCCC1)C(=O)Cn1c(CNC(=O)OCc2ccccc2)ccc(C(=O)O)c1=O
+45,15,CC(C)CN(CCC1CCCCC1)C(=O)Cn1cccc(NC(=O)C=Cc2ccccc2)c1=O
+45,16,CC(C)CN(CCC1CCCCC1)C(=O)Cn1cccc(NC(=O)C=Cc2ccccc2)c1=O
+45,17,CC(C)CN(CC1CCCCC1)C(=O)Cn1cc(CNC(=O)CNC(=O)c2ccccc2C(F)(F)F)nn1
+45,18,CC(C)CN(CC1CCC(N)CC1)C(=O)CCNC(=O)Cn1ccccc1=O
+45,19,CC(C)CN(CC1CCC(N)CC1)C(=O)CNC(=O)CCCn1ccc2sccc2c1=O
+45,20,CC(C)CN(CC1CCC(N)CC1)C(=O)CNC(=O)CCCn1ccc2sccc2c1=O
+46,0,CCC(C)C(=O)Oc1cc(C)ccc1[N+](=O)[O-]
+46,1,CCC(C)C(=O)Oc1cc(C)ccc1[N+](=O)[O-]
+46,2,CCC(C)C(=O)Oc1cc(C)ccc1[N+](=O)[O-]
+46,3,CCC(C)C(=O)Oc1cc(C)c(C)c(N)c1
+46,4,CCC(C)C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
+46,5,CCC(C)C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
+46,6,CCC(C)C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
+46,7,CCC(C(=O)O)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1
+46,8,CCC(=O)C(c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,12,CCC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
+46,13,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)[nH]2)cc1
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+46,15,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
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+46,20,CC(=O)c1ccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1
+47,0,CN(C)CCCC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,1,CN(CCCC(C)(C)C)C(=O)c1ccccc1Cl
+47,2,CN(CCCC(C)(C)C)C(=O)c1ccccc1Cl
+47,3,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(Cl)cc1S(C)(=O)=O
+47,4,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(Cl)cc1S(C)(=O)=O
+47,5,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(Cl)cc1S(C)(=O)=O
+47,6,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(Cl)cc1S(C)(=O)=O
+47,7,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,NC(CC(=O)O)C(=O)NCCc1ccccc1C(F)(F)F
+47,13,NC(CC(=O)NCCc1ccccc1)(Sc1ccccc1F)C(=O)C(F)(F)F
+47,14,NC(CC(=O)NCCc1ccccc1)(Sc1ccccc1F)C(=O)C(F)(F)F
+47,15,NC(CC(=O)NCCc1ccccc1)(Sc1ccccc1F)C(=O)C(F)(F)F
+47,16,NC(=O)Cc1nc2c(C(F)(F)F)cccc2n1CCC(F)(F)F
+47,17,NC(=O)Cc1nc2c(C(F)(F)F)cccc2n1CCC(F)(F)F
+47,18,NC(=O)Cc1nc2c(C(F)(F)F)cccc2n1CCC(F)(F)F
+47,19,NC(=O)Cn1c(CCC(F)(F)F)nc2c(C(F)(F)F)cccc21
+47,20,NC(=O)Cn1c(CCC(F)(F)F)nc2c(C(F)(F)F)cccc21
+48,0,OCCCC(O)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,1,OCCCC(O)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,2,OCCCC(c1ccccc1)C(Cl)(Cl)Cl
+48,3,OCCCC1(c2ccccc2)CC1
+48,4,OCCCC1(c2ccccc2)CC1
+48,5,OCCCC1(c2ccccc2)CC1
+48,6,OCCCC(F)c1ccccc1
+48,7,OCCCC(F)c1ccccc1
+48,8,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccccc1
+48,14,OCCC(c1ccccc1)c1ccccc1
+48,15,OCCC(c1ccccc1)c1ccccc1
+48,16,OCCC(c1ccccc1)N1CCOCC1
+48,17,OCCC(c1ccccc1)N1CCOCC1
+48,18,OCCCNC(=S)c1ccccc1
+48,19,OCCCNC(=S)c1ccccc1
+48,20,O=P(O)(O)C(=S)NC(CO)Cc1ccccc1
+49,0,COC(=O)C(N)Cc1ccc(OCCNc2ccc(C=Cc3ccc(OC)cc3)c(Cl)c2)cc1
+49,1,COC(=O)C(N)Cc1ccc(OCCNc2ccc([N+](=O)[O-])c3ccc(C(F)(F)F)nc23)cc1
+49,2,COC(=O)C(N)Cc1ccc(OCCNc2ccc([N+](=O)[O-])c3ccc(C(F)(F)F)nc23)cc1
+49,3,COC(=O)C(NCC=Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(Nc2nc(-c3cccnc3)c3cc(OC)c(OC)cc3n2)cc1
+49,4,COC(=O)C(NCC=Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(Nc2nc(-c3cccnc3)c3cc(OC)c(OC)cc3n2)cc1
+49,5,COC(=O)C(NCC=CCn1c(-c2ccc(OC)cc2)nc(-c2ccc(Cl)cc2)c1-c1ccc(O)cc1)c1ccc(OC)cc1
+49,6,COC(=O)C(NCC=CCn1c(-c2ccc(OC)cc2)nc(-c2ccc(Cl)cc2)c1-c1ccc(O)cc1)c1ccc(OC)cc1
+49,7,CC(O)C(C)NCC=CCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1Cl
+49,8,CC(O)C(N)CNCc1ccc(CNc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
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+53,1,O=C(Nc1ccc(Cl)cc1Cl)C(=O)OCc1ccncc1
+53,2,CN(C)c1cc2c(cc1Cl)C(=O)c1c(O)ccc(O)c1C2=O
+53,3,CN(C)c1ccccc1S(=O)(=O)NC(=O)c1ccnc(Cl)c1
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+54,9,COc1ccc2c(c1)C1CCN(C(=O)c3ccc(OC)c(OC)c3)CC1CC2
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+56,3,CC(C)(C)CC(C)(C)NC(=O)C(c1ccc(O)cc1)c1ccc(Cl)cc1
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+56,6,CC(C)(C)C(CC(N)=O)NC(=O)c1ccc(C(F)(F)F)cc1Br
+56,7,CC(C)(C)C(CC(N)=O)NC(=O)c1ccc(C(F)(F)F)cc1Br
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+56,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
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+56,15,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)CCl
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+57,1,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,2,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,3,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,4,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,5,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+57,6,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+57,7,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,15,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,16,CS(=O)(=O)CCCNc1ccc(C(F)(F)F)cn1
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+57,18,CS(=O)(=O)c1cccc(CCNc2ccccn2)c1
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+57,20,CS(=O)(=O)c1cccc(CCNc2ncccn2)c1
+58,0,COC(=O)CCC(=O)Oc1c(C)c2c(c(C)c1O)OC(C)(C)CC2=O
+58,1,COC(=O)CCOC(=O)c1cccc([N+](=O)[O-])c1
+58,2,COC(=O)COc1c(C)c(C)c2c(c1C)CCC(C)(C)O2
+58,3,COC(=O)COc1c(C)c(C)c2c(c1C)CCC(C)(C)O2
+58,4,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,5,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,6,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,CNC(=O)OCCC(=O)c1c(O)cc(O)cc1O
+58,15,CNC(=O)OCCC(=O)c1c(O)cc(O)cc1O
+58,16,CNC(=O)OCC(=O)Cc1c(O)cc(O)cc1OCc1ccccc1
+58,17,CNC(=O)OCC(=O)CCOc1ccccc1[N+](=O)[O-]
+58,18,CNC(=O)OCC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
+58,19,CNC(=O)OCC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
+58,20,CNC(=O)OCC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
+59,0,COc1c(OC)c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(C)c1-c1ccc(Cl)cc1
+59,1,COc1c(OC)c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(C)c1-c1ccc(Cl)cc1
+59,2,COc1c(OC)c(-c2ccc(Cl)cc2)c([N+](=O)[O-])c(C)c1-c1ccc(Cl)cc1
+59,3,COc1c(-c2ccc(Cl)cc2)cc([N+](=O)[O-])c(-c2ccc(Cl)cc2)c1OC
+59,4,COc1ccc2c(ncn2C(C)C)c1Cl
+59,5,COc1ccc2c(ncn2C(C)C)c1Cl
+59,6,COc1ccccc1NC(S)=Nc1ccc(Cl)cc1
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+59,8,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
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+69,0,COC(=O)C=Cn1nc(C)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc21
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+69,2,COC(=O)CNc1c(Nc2ccc(C)c(C(=O)O)c2)c(=O)c1=O
+69,3,COC(=O)CNc1c(Nc2ccc(C)c(C(=O)NC3CC3)c2)c(=O)c1=O
+69,4,COC(=O)Cn1nc(C)c2ccc(NC(=S)Nc3nc4ccccc4s3)cc21
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+69,7,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)c(Cl)c3)ncnc21
+69,8,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)c(Cl)c3)ncnc21
+69,9,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
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+69,13,CC(Nc1nc2ccc(NC(=O)CNCc3cccnc3)cc2s1)c1nc(-c2ccccc2)cs1
+69,14,CC(Nc1nc(NCCN2CCOCC2)nc(NCCN2CCOCC2)n1)c1ccc(C(=O)O)cc1
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+70,5,O=C(Nc1cccc2ccccc12)C(O)O
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,13,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,14,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,15,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,16,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,17,COc1cccc(NC(=S)Nc2cccc3ccccc23)c1
+70,18,COc1cccc(NC(=O)Nc2cccc3ccccc23)c1
+70,19,CNC(=O)Nc1cccc2c(O)ncnc12
+70,20,CNC(=O)NC(Nc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O
+71,16,Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O
+71,17,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,18,Cn1nc(-c2ccc(N3CCCCCC3)cc2)n(C)c1=O
+71,19,Cn1nc(-c2ccc(N3CCCCCC3)cc2)n(C)c1=O
+71,20,Cn1nc(-c2ccc(N3CCCCCC3)cc2)n(C)c1=O
+72,0,N#CC(=O)Oc1c(Cl)cccc1Cl
+72,1,N#CC(=O)Oc1c(Cl)cccc1Cl
+72,2,N#CC(=O)Oc1c(Cl)cccc1Cl
+72,3,N#CC(=O)Oc1c(Cl)cccc1Cl
+72,4,O=C(O)c1ccccc1Cl
+72,5,O=C(O)c1ccccc1Cl
+72,6,O=C(O)c1ccccc1Cl
+72,7,O=C(O)c1ccccc1Cl
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Nc1ccccc1Cl)c1ccco1
+72,13,O=C(Nc1ccccc1Cl)c1ccco1
+72,14,O=C(Nc1ccccc1Cl)c1ccco1
+72,15,O=C(Nc1ccccc1Cl)c1ccco1
+72,16,O=C(Nc1ccccc1Br)c1ccncc1
+72,17,O=C(Nc1ccccc1Br)c1ccncc1
+72,18,COc1ccc(NC(=O)c2ccco2)cc1
+72,19,COc1ccc(NC(=O)c2ccco2)cc1
+72,20,COc1ccc(NC(=O)c2ccco2)cc1
+73,0,CCCN(CCC)C(C)(O)C(F)(F)F
+73,1,CCCN(CCC)C(O)(C(F)(F)F)C(F)(F)F
+73,2,CCCN(CCC)C(O)(C(F)(F)F)C(F)(F)F
+73,3,CCCN(CCC)C(=S)NC(=O)c1ccco1
+73,4,CCCN(CCC)C(=S)NC(=O)c1ccco1
+73,5,CCC(N)C(O)CNC(C)(C)C
+73,6,CCC(N)C(=O)NCC(O)c1cccnc1
+73,7,CCC(N)C(=O)NCC(O)c1cccnc1
+73,8,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,9,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC1CCC2CCCCC12C(C)CNC(=O)NC(C)(C)C
+73,12,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,13,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,14,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,15,CC(CNC(=O)NCC(F)(F)F)N1CCc2nccnc2C1
+73,16,CC(CNC(=O)NCC(F)(F)F)N1CCc2nccnc2C1
+73,17,CC1CCCC2(CCCCC2)C1(C)C(C)CNC(=O)Nc1cnccn1
+73,18,CC(CNC(=O)Nc1cnccn1)C(c1ccccc1)c1ccccc1
+73,19,CC(CNC(=O)Nc1cnccn1)C(c1ccccc1)c1ccccc1
+73,20,CC(CNC(=O)Nc1cnccn1)C(NC(=O)c1cnccn1)c1ccccc1
+74,0,CNC(=O)c1oc2cccc(Oc3ccc(C)cc3)c2c1C
+74,1,CNC(=O)c1oc2ccc3[nH]c(=O)c4sccc4c3c2c1C
+74,2,CNS(=O)(=O)Cc1cccc(Br)c1Cn1cnc2c(N)ncnc21
+74,3,CN1CCN(c2nc3cccc(Oc4ccccc4)c3s2)C(CC(=O)O)C1=O
+74,4,CN1CC(C)(C)NC(=O)C1Cc1cccc(Oc2nc3ccccc3s2)c1
+74,5,CN1CCN(CCc2cc3cccc(N)c3o2)C2(CCN(C(=O)c3ccccc3)CC2)C1=O
+74,6,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1=O
+74,7,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)Cc2c(N3CCc4ccccc4C3)sc3ccccc23)CC1
+74,14,CN1CCN(C(=O)Cc2c(N3CCc4ccccc4C3)sc3ccccc23)CC1
+74,15,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,16,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,17,CN1CCN(C(=O)CCn2c3ccccc3c3cnn(-c4ccccc4)c(=O)c32)CC1
+74,18,CN1CCN(C(=O)CCn2c3ccccc3c3cnn(-c4ccccc4)c(=O)c32)CC1
+74,19,CN1CCN(C(=O)Cn2c(C3C=CC(=O)N3)nc3ccccc32)CC1
+74,20,CN1CCN(C(=O)Cn2c(C3C=CC(=O)N3)nc3ccccc32)CC1
+75,0,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,1,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,2,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,3,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,4,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,5,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,6,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,7,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,8,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccc2nccnc2c1
+75,14,CNC(=O)Nc1ccc2nccnc2c1
+75,15,CNC(=O)Nc1ccc2nccnc2c1
+75,16,CNC(=O)Nc1ccc2ncc(O)nc2c1
+75,17,CN1CCN(C(=O)Cn2nnc3ccccc32)CC1
+75,18,CN1CCN(C(=O)Cn2nnc3ccccc32)CC1
+75,19,CN1CCN(C(=O)Cn2nnc3ccccc32)CC1
+75,20,CN1CCN(C(=O)Cn2nnc3ccccc32)CC1
+76,0,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,1,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,2,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,4,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,5,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,CNC1(CCc2ccccc2)SCCCS1
+76,15,CNC1(CCc2ccccc2)SCCCS1
+76,16,CNC(Cc1ccccc1)Cc1nc2ccccc2s1
+76,17,CNC(Cc1ccccc1)Cc1nc2ccccc2s1
+76,18,CNC(Cc1ccccc1)Cc1nc2ccccc2s1
+76,19,CN1CCCC1CCNCc1ccccc1
+76,20,CN1CCCC1CCNCc1ccccc1
+77,0,O=C(CCc1ccco1)Nc1ccccc1Cl
+77,1,O=C(CCc1ccco1)Nc1ccccc1Cl
+77,2,O=C(CCc1ccco1)NN=Cc1ccccc1Cl
+77,3,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2Cl)CC1
+77,4,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2Cl)CC1
+77,5,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+77,12,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,13,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,14,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+77,15,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+77,16,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+77,17,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+77,18,O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccco1
+77,19,O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccco1
+77,20,O=C(NCCCN1CCN(c2ccccc2Cl)CC1)C1CCCCC1
+78,0,CC(C)(C)COC(=O)c1ccc(Cl)cc1O
+78,1,CC(C)(C)C(=O)OCc1ccc(Cl)cc1
+78,2,CC(C)(C)C(=O)OCc1ccc(Cl)cc1
+78,3,CC(C)(C)C(=O)OCc1ccc(Cl)cc1
+78,4,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,5,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,6,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,7,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,8,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1C(N)C2CCCCC2(C(=O)O)C2(C#N)CCCC(C)(C)C12
+78,13,CC(C)(C)NC(=O)C1C(N)C2CCCCC2(C(=O)O)C2(C#N)CCCC(C)(C)C12
+78,14,CC(C)(C)NC(=O)Cn1ccc(-c2ccc(F)cc2)n1
+78,15,CC(C)(CNC(=O)c1ccc(-c2ccc(F)cc2)o1)Cn1cccn1
+78,16,CC(C)(CNC(=O)C1CCCCC1C(=O)O)N1CCOCC1
+78,17,CC(C)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
+78,18,CC(C)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
+78,19,CC(C)CN(CC(C)C)C1CCC(NC(=O)c2ccc(F)cc2)CC1
+78,20,CC(C)CN(CC(C)C)C1CCC(NC(=O)c2ccc(F)cc2)CC1
+79,0,CCOC(=O)Cc1nc(-c2ccccc2)cs1
+79,1,CCOC(=O)Cc1csc(-c2ccccc2)n1
+79,2,CCOC(=O)Cc1csc(-c2ccccc2)n1
+79,3,CCOC(=O)Cc1csc(-c2ccccc2)n1
+79,4,CCOC(=O)c1sc(Cc2ccccc2)nc1C
+79,5,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,12,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,13,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,14,CC(C)n1ccc(CCC(=O)O)c1
+79,15,CC(C)n1ccc(CCC(=O)O)c1
+79,16,CC(C)n1ccc(CCC(=O)O)c1
+79,17,CC(C)N1C(=O)C(Cc2cccs2)=CC1O
+79,18,CC(C)N1C(=O)C(Cc2cccs2)=CC1O
+79,19,CC(C)n1c(-c2cscn2)nc2ccccc21
+79,20,CC(C)n1c(-c2cscn2)nc2ccccc21
+80,0,COc1c(O)c(CC=C(C)C)c2oc(-c3c(O)cccc3O)cc(=O)c2c1O
+80,1,COc1c(O)c(CC=C(C)C)c2oc(-c3c(O)cccc3O)cc(=O)c2c1O
+80,2,COc1c(O)ccc(C(=O)C=Cc2c(O)cc(O)cc2O)c1O
+80,3,COc1cc2c(cc1OC)C(N)CC(CC(=O)O)C2
+80,4,COc1cccc(O)c1C(=O)C=Cc1ccccc1O
+80,5,COc1cccc(O)c1C(=O)C=Cc1ccccc1O
+80,6,COc1cccc(O)c1C(=O)C=Cc1ccccc1N(C)C
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(NC(=O)Cc2c(N)n3ccsc3nc2=O)c(OC)c1
+80,14,COc1ccc(NC(=O)Cc2c(N)n3ccsc3nc2=O)c(OC)c1
+80,15,COc1ccc(NC(=O)CC(=O)Nc2nnc(C3CCCCC3)s2)c(OC)c1
+80,16,COc1ccc(NC(=O)CCNC(=O)c2cccs2)c(OC)c1
+80,17,COc1ccc(NC(=O)CCn2cc(C(=O)O)nn2)c(OC)c1
+80,18,COc1ccc(NC(=O)CCn2cc(C(=O)O)nn2)c(OC)c1
+80,19,COc1ccc(NC(=O)CCn2cc(C(=O)O)nn2)c(OC)c1
+80,20,COc1ccc(NC(=O)CCn2cc(C(=O)O)nn2)c(OC)c1
+81,0,COCCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
+81,1,COCCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
+81,2,COCCNS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
+81,3,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+81,4,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+81,5,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+81,6,COCCNC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1ccc(OC)cc1
+81,7,COCCNC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)nc2NC(C)C)C1
+81,8,COCCNC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)nc2NC(C)C)C1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,12,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,13,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,14,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,15,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCOC5)n3)CNC4)cc2)c1
+81,16,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NCC5CCCO5)n3)CNC4)cc2)c1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCNC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,18,COc1ccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCNC5)n3)CCN(C(C)=O)C4)cc2)cc1
+81,19,COc1ccc(NC(=O)NC2CCN(c3cc(-c4ccc(C)cc4)ncn3)C2)cc1
+81,20,COc1ccc(NC(=O)NC2CCN(c3cc(-c4ccc(C)cc4)ncn3)C2)cc1
+82,0,N#Cc1ccccc1-c1ccsc1-c1ccccc1
+82,1,N#Cc1ccccc1-c1ccsc1-c1ccccc1
+82,2,N#Cc1ccccc1-c1ccsc1-c1ccccc1
+82,3,N#Cc1ccccc1-c1ccsc1-c1ccccc1
+82,4,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,13,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,14,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,15,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,16,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,17,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,18,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,19,c1ccc(-c2nc(NCc3cccs3)nc3ccsc23)cc1
+82,20,c1ccc2c(c1)cc(-c1ccnc(NC3CCCCC3)n1)c1ccsc12
+83,0,C=CCC(=O)OCC(C)(Cl)Cl
+83,1,CCCCC(=O)NN=C(C)c1cccnc1
+83,2,CCCCC(=O)NN=C(C)c1cccnc1
+83,3,CCCCC(=O)NN=C(C)c1cccnc1
+83,4,CCCCC(=O)NNC(=O)c1cnccc1Cl
+83,5,CCCCC(=O)N1CCCC(C)(C)C2(CCCNC2)C1
+83,6,CCCc1nnc(NC(=O)c2occc2C)s1
+83,7,CCCc1nnc(NC(=O)c2occc2C)s1
+83,8,CCCc1nnc(NC(=O)c2occc2C)s1
+83,9,CCCc1nnc(NC(=O)C2CC2)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CNC(=O)C1CC1
+83,14,Cc1nonc1CNC(=O)c1cnccn1
+83,15,Cc1nonc1CNC(=O)c1cnccn1
+83,16,Cc1nonc1CNC(=O)c1cnccn1
+83,17,Cc1nonc1CNC(=O)c1cnccn1
+83,18,Cc1nnc(CNC(=O)c2cncc(Cl)n2)s1
+83,19,Cc1nnc(NC(=O)CC2CCNC(=O)CC2)s1
+83,20,Cc1nnc(NC(=O)CC2CCNC(=O)CC2)s1
+84,0,CCOC(=O)Oc1c(C)c(C)c(C)c(C)c1C
+84,1,CCOC(=O)Oc1c(Cl)c(C)c(C)c(C)c1-c1ccc(Cl)c(Cl)c1
+84,2,CCOC(=O)Oc1c(Cl)c(C)c(Cc2ccc(Cl)cc2)c2ccoc12
+84,3,CCOC(=O)Oc1c(Cl)c(C)c(CC(=O)OC)c(Cl)c1Cl
+84,4,CCOC(=O)Nc1cc(Cl)ccc1C(=O)OC
+84,5,CCOC(=O)Nc1cc(Cl)ccc1C(=O)OCC
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1-c1nnc(-c2cccnc2)o1
+84,15,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+84,16,CCS(=O)(=O)Nc1ccc(-c2nnc(-c3cccnc3)o2)cc1
+84,17,CCS(=O)(=O)Nc1ccc(-c2nnc(-c3cccnc3)o2)cc1
+84,18,Cc1nn(C)c(NC(=O)CCc2ccc(Cl)cc2)c1[N+](=O)[O-]
+84,19,Cc1nn(C)c(NC(=O)CCc2ccc(Cl)cc2)c1[N+](=O)[O-]
+84,20,Cc1nn(C)c(NC(=O)CCc2ccc(Cl)cc2)c1[N+](=O)[O-]
+85,0,O=C1CC(O)C2c3cc(Br)ccc3OC2(c2cccc(Cl)c2Cl)O1
+85,1,O=C1CC(O)CC(c2cc3cc(Cl)cc(Cl)c3[nH]2)O1
+85,2,O=C1CC(O)CC(c2cc3cc(Cl)cc(Cl)c3[nH]2)O1
+85,3,O=C1CC(O)CC(c2cc3cc(Br)cc(Br)c3[nH]2)O1
+85,4,O=C1CC(O)CC(c2cc3cc(Br)cc(Br)c3[nH]2)O1
+85,5,O=C1CC(O)CC(c2cc3cc(Br)cc(Br)c3[nH]2)O1
+85,6,O=C1CC(O)OC2(CCN(Cc3ccc(Cl)cc3Cl)CC2)C1
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,14,COc1ccc2c(c1)C(c1c(O)ccc3ccccc13)=NC1NN=C(C)C1N2
+85,15,COc1ccc2c(c1)C(c1ccc3cn(C)nc3c1)=Nc1cn(C)nc1N2
+85,16,COc1ccc2c(c1)C(c1ccc3cn(C)nc3c1)=Nc1cn(C)nc1N2
+85,17,COc1ccc2[nH]c3nc4ccccc4c(NN=Cc4ccccn4)c3c2c1
+85,18,COc1ccc2[nH]c3nc(SCCN4C(=O)c5ccccc5C4=O)nnc3c2c1
+85,19,COc1ccc2[nH]c3nc(SCCN4C(=O)c5cccnc5C4=O)nnc3c2c1
+85,20,COc1ccc2[nH]c3nc(N4CCCC(COc5ccccn5)C4)nnc3c2c1
+86,0,COc1ccccc1Sc1ccc(C)c(C(=O)O)c1
+86,1,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1C
+86,2,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1C
+86,3,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1C
+86,4,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1C
+86,5,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,6,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,7,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,8,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,13,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,14,CC1CCNC(C(=O)N2CCc3sccc3C2c2ccc(O)cc2)C1
+86,15,CC1CCNC(C(=O)N2CCc3sccc3C2c2ccc(O)cc2)C1
+86,16,Cc1nc[nH]c1C(=O)N1C2CN(C3CCOCC3)CC1C2c1ccccc1
+86,17,Cc1nc[nH]c1C(=O)N1CCc2sccc2C1c1ccc(O)cc1
+86,18,Cc1nc[nH]c1C(=O)N1CCc2nc[nH]c2C1c1ccc2c(c1)OCO2
+86,19,Cc1nc[nH]c1C(=O)N1CCc2nc[nH]c2C1c1ccc2c(c1)OCO2
+86,20,Cc1nc[nH]c1C(=O)N1CCc2nc[nH]c2C1c1ccc2c(c1)OCO2
+87,0,N#CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)C=Cc1ccc(Cl)cc1
+87,1,COc1c(C)cc(O)c(C=NNC(=S)Nc2ccc(C)cc2)c1[N+](=O)[O-]
+87,2,COc1c(C)cc(O)c(C=NNC(=S)Nc2ccc(C)cc2)c1[N+](=O)[O-]
+87,3,COc1c(C)c([N+](=O)[O-])c(O)c(C=NNC(=S)NCc2ccccc2)c1[N+](=O)[O-]
+87,4,COc1c(C)cccc1N=C(S)NCCc1ccc(Cl)cc1
+87,5,COc1c(C)cccc1N=C(S)NCCc1ccc(Cl)cc1
+87,6,COc1c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c2ccccc2c1OC
+87,7,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,8,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1cccc(NC(=S)NN=CC=Cc2ccccc2)c1
+87,13,COc1cccc(NC(=S)NN=CC=Cc2ccccc2)c1
+87,14,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)cc1
+87,15,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)cc1
+87,16,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)cc1
+87,17,COc1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1OC
+87,18,COc1ccc(NC(=S)NNC(=O)CCc2ccccc2)c(OC)c1
+87,19,COc1ccc(NC(=S)NNC(=O)CCc2ccccc2)c(OC)c1
+87,20,COc1ccc(NC(=S)NNC(=O)CCc2ccccc2)c(OC)c1
+88,0,O=C(O)Cc1c(C(=O)O)[nH]c2cc(Br)cc(-c3ccc(C(F)(F)F)cc3Br)c12
+88,1,O=C(Cc1noc2ccccc12)Nc1cccc(C(=O)Oc2ccc(Cl)c(C(=O)O)c2)c1
+88,2,O=C(Cc1noc2ccccc12)Nc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
+88,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(=O)c2ccc(Cl)cc2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSCc2cccc(C(F)(F)F)c2)C1
+88,16,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSCc2cccc(C(F)(F)F)c2)C1
+88,17,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(=O)N(C2CCN(Cc3cc4ccccc4o3)CC2)C1
+88,18,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(C2CCN(CCC3CC(c4cccc(F)c4)=NO3)CC2)C1
+88,19,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(C2CCN(CCC3CC(c4cccc(F)c4)=NO3)CC2)C1
+88,20,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1
+89,0,O=C(NN=Cc1cccc(Cl)c1)C(O)(c1ccccc1)c1ccccc1
+89,1,O=C(NN=Cc1cccc(Cl)c1)C(O)(c1ccccc1)c1ccccc1
+89,2,O=C(NN=Cc1cccc(Cl)c1)C(O)(c1ccccc1)c1ccccc1
+89,3,O=C(NN=Cc1ccccc1O)C(Cl)(Cl)Cl
+89,4,O=C1NC(=S)NC1=Cc1ccccc1O
+89,5,O=C1NC(=S)NC1=Cc1ccccc1O
+89,6,O=C1NC(=S)NC1=Cc1ccccc1O
+89,7,O=C1NC(=S)NC1=Cc1ccccc1O
+89,8,O=C1NC(=S)NC1=Cc1ccccc1O
+89,9,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(F)c1C(F)(F)F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1ccccc1F
+89,12,O=C1NCCN1CC(O)c1ccccc1F
+89,13,O=C1NCCN1CC(O)c1ccccc1F
+89,14,O=C1NCCN1CC(O)c1ccccc1F
+89,15,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,16,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,17,O=C1NCCN1CC1(c2ccccc2)CCOCC1
+89,18,O=C1NCCN1CC1(c2ccccc2)CCOCC1
+89,19,O=C1N(CC(c2ccccc2)N2CCOCC2)CCN1c1ccccc1
+89,20,CN1CCN(C(CNC(=O)c2ccccc2F)c2ccccc2)CC1
+90,0,COc1ccc2c(=O)c3ccc(O)cc3oc2c1OC
+90,1,COc1ccc2c(=O)c3ccc(O)cc3oc2c1OC
+90,2,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,3,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,4,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,5,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,6,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,7,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,8,COc1cccc(OC(C)C(=O)O)c1OC
+90,9,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,14,COc1ccc(N(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1
+90,15,COc1ccc(N(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1
+90,16,COc1ccc(N(NC(=O)c2ccco2)C(=O)c2ccccn2)cc1
+90,17,COc1ccc(N(NC(=O)c2cc(O)nc3ccccc23)c2ccccc2)cc1
+90,18,COc1ccc(N(C(=O)c2cc(O)nc3ccccc23)C(C)C)cc1
+90,19,COc1ccc(N(C(=O)c2cc(O)nc3ccccc23)C(C)C)cc1
+90,20,COc1ccc(N(C(=O)c2cc(O)nc3ccccc23)C(C)C)cc1
+91,0,O=P(O)(O)C#Cc1ccc(C2(O)OC(CO)C(O)C(O)C2O)cc1Cl
+91,1,O=P(O)(O)C#Cc1ccc(C2(O)OC(CO)C(O)C(O)C2O)cc1Cl
+91,2,O=P(O)(O)C#Cc1ccc(C2(O)OC(CO)C(O)C(O)C2O)cc1Cl
+91,3,O=P(O)(O)C(F)(F)c1ccc(C#Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1
+91,4,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(Oc3ccc(O)c(F)c3)nc2)cc1
+91,5,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(Oc3ccc(O)c(F)c3)nc2)cc1
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3OC(c4ccccc4)(c4ccccc4)CC(O)C3O)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,13,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,14,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,15,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,16,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,17,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,18,N=C(N)c1ccc2cc(OCCCOc3ccc(F)c(F)c3)ccc2c1
+91,19,NS(=O)(=O)c1ccc(CSC(=S)N(Cc2ccco2)Cc2cccc3nccnc23)cc1
+91,20,NS(=O)(=O)c1ccc(CSC(=S)N(Cc2ccco2)Cc2cccc3nccnc23)cc1
+92,0,CCC(C)c1cn(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)nn1
+92,1,CCC(C)C(NC(=O)c1cccc(-c2cccc(Cl)c2)c1)C(=O)Nc1nccs1
+92,2,CCC(C)C(NC(=O)c1cccc(-c2cccc(Cl)c2)c1)C(=O)Nc1nccs1
+92,3,CCC(C)c1nn(-c2cccc(C(=O)O)c2)c(=O)n1Cc1ccc(Cl)cc1
+92,4,CCC(C)c1nn(-c2cccc(C(=O)O)c2)c(=O)n1Cc1ccccc1Cl
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..6c53d670264958271c858149aa254a9c8aa20a0d
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_2.csv
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+43,17,CNC1(c2nnc[nH]2)CCCCC1
+43,18,CNC1(c2nnc[nH]2)CCCCC1
+43,19,CNC1(c2nnc[nH]2)CCCCC1
+43,20,CNC1(c2nnc[nH]2)CCCCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+45,4,CC(C)CC(N)C(=O)Nc1ccccc1C=CC(=O)NCC(O)COC1OC(CO)C(O)C(O)C1O
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+45,19,CC(C)=CCCC(C)=CCN1CCC(NC(=O)CCC2CCCCC2)CC1
+45,20,CC(C)=CCCC(C)=CCN1CCC(NC(=O)CCC2CCCCC2)CC1
+46,0,CCC(C)C(NC(=O)c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1
+46,1,CCC(C)C(=O)Nc1ccc(S(=O)(=O)N(C)c2cccc(C)c2)cc1
+46,2,CCC(C)C(=O)Nc1ccc(S(=O)(=O)N(C)c2cccc(C)c2)cc1
+46,3,CCC(C)C(=O)N1CCc2cc(C(=O)O)ccc2C1
+46,4,CCC(C)C(=O)N1CCc2cc(C(=O)O)ccc2C1
+46,5,CCC(C)C(=O)N1CCC(O)(c2ccc(C)cc2)CC1
+46,6,CCC(C)C(=O)N1CCC(O)(c2ccc(C)cc2)CC1
+46,7,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,8,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,9,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)C2CCCC2)CC1
+46,12,CCC(=O)C(c1ccc(OC)cc1)N1CCN(CC(=O)O)CC1
+46,13,CCC(=O)C(c1ccc(OC)cc1)N1CCN(CC(=O)O)CC1
+46,14,Cc1cc(CC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)no1
+46,15,Cc1cc(CC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)no1
+46,16,Cc1cc(CC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)no1
+46,17,Cc1cc(CC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)no1
+46,18,Cc1cc(CC(=O)NC2CCN(C(C)C)CC2)no1
+46,19,Cc1nc(CC(=O)N2CCCC3(CCCN(C)C3)C2)cs1
+46,20,Cc1nc(CC(=O)N2CCCC3(CCC(=O)N(C)C3)C2)cs1
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+56,18,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nn[nH]n1
+56,19,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)C(=O)NC(CO)C(=O)O
+56,20,CC(C)CC(C(=O)NO)C(CC(C)C)C(=O)NCC#N
+57,0,O=S(=O)(Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
+57,1,O=S(=O)(Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
+57,2,O=S(=O)(Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
+57,3,O=S(=O)(Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
+57,4,O=S(=O)(Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
+57,5,O=S(=O)(Cc1cccc(Cl)c1)NCc1ccccc1
+57,6,O=S(=O)(Cc1cccc(Cl)c1)NCc1ccccc1
+57,7,O=S(=O)(Cc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1
+57,8,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1ccccn1)Nc1ccc2ncccc2c1
+57,14,O=C(CCc1ccccn1)Nc1ccc2ncccc2c1
+57,15,O=C(CCc1ccccn1)Nc1ccc2ncccc2c1
+57,16,O=C(CCc1ccccn1)Nc1ccc2cccnc2c1
+57,17,O=C(CCc1ccccn1)Nc1ccccn1
+57,18,O=C(CCc1ccccn1)NC1CCCCC1
+57,19,O=C(CCc1ccccn1)NC1CCCCC1
+57,20,O=C(CCc1ccccn1)NC1CCCCC1
+58,0,O=C(OCc1ccccc1)C(=O)c1cccc(O)c1O
+58,1,O=C(OCc1ccccc1)C(=O)c1cccc(O)c1O
+58,2,O=C(OCCc1ccccc1)c1cc2c(=O)c3c(O)cccc3oc2c(O)c1O
+58,3,O=C(NCCc1ccccc1)Oc1cccc([N+](=O)[O-])c1O
+58,4,COC(=O)c1c(O)cc(O)cc1CC(=O)c1ccccc1O
+58,5,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)c1c(O)cc(O)cc1O
+58,6,COC(=O)C=Cc1cc(O)c(O)c(C(=O)OC)c1
+58,7,COC(=O)C=Cc1cc(O)c(O)c(C(=O)OC)c1
+58,8,COC(=O)C=Cc1cc(O)c(O)c(C(=O)OC)c1
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,12,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,13,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,14,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,15,COC(=O)CSCC(=O)c1ccccc1O
+58,16,COC(=O)CSCC(=O)c1ccccc1O
+58,17,COC(=O)CSCC(=O)c1ccccc1O
+58,18,COC(=O)CSCC(=O)c1ccccc1O
+58,19,COC(=O)CSCC(=O)c1ccccc1O
+58,20,COC(=O)CSCC(=O)c1cc2ccccc2o1
+59,0,O=C(Nc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
+59,1,O=C(Nc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
+59,2,O=C(Nc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
+59,3,O=C(Nc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
+59,4,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
+59,5,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
+59,6,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,7,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,8,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1cccc(N(CC(C)C)S(C)(=O)=O)c1
+59,13,COc1cccc(N(Cc2cccnc2)C(S)=Nc2ccc(Cl)cc2)c1
+59,14,COc1cccc(N(Cc2cccnc2)C(S)=Nc2ccccc2)c1
+59,15,COc1cccc(N(Cc2cccnc2)C(S)=Nc2ccccc2)c1
+59,16,COc1cccc(N(Cc2cccnc2)C(S)=Nc2ccccc2)c1
+59,17,COc1cccc(S(=O)(=O)NC(c2cccnc2)C(F)(F)F)c1
+59,18,COc1ccc(S(=O)(=O)NC(c2cccnc2)C(F)(F)F)cc1
+59,19,COc1ccc(S(=O)(=O)NC(c2cccnc2)C(F)(F)F)cc1
+59,20,COc1ccc(S(=O)(=O)NC(c2cccnc2)C(F)(F)F)cc1
+60,0,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
+60,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCCP(=O)(O)O)NCC(F)(F)F
+60,14,O=C(CCCCCCCP(=O)(O)O)NCc1ccccn1
+60,15,O=C(CCCCCCCP(=O)(O)O)Nc1ccccn1
+60,16,O=C(CCCCCCCP(=O)(O)O)Nc1ccccn1
+60,17,O=C(CCCCCCCP(=O)(O)O)Nc1ccccn1
+60,18,O=C(CCCCCCCP(=O)(O)O)Nc1ccccn1
+60,19,O=C(CCCCCCCP(=O)(O)O)Nc1ccccn1
+60,20,O=C(CCCCCCCP(=O)(O)O)Nc1ccccn1
+61,0,O=C(COc1ccc(F)cc1Cl)Nc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1
+61,1,O=C(COc1ccc(F)cc1Cl)Nc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1
+61,2,O=C(COc1ccc(F)cc1Cl)Nc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1
+61,3,O=C(NCCCn1ccc2ccc(OCC(F)(F)F)cc21)c1cccc(F)c1N1CCOCC1
+61,4,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,12,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,13,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,14,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,15,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,16,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,17,CNc1nc(CCNC(=O)C2CCC3(CC2)Cc2ccc(F)cc2C3=O)cs1
+61,18,CNc1nc(CCNC(=O)C2C3CCC(C3)C2C(=O)O)cs1
+61,19,CNc1nc(CCNC(=O)C2C3CCC(C3)C2C(=O)O)cs1
+61,20,CNc1nc(CCNC(=O)C2C3CCC(C3)C2C(=O)O)cs1
+62,0,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,1,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,2,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,3,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,4,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,5,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,6,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(F)c(F)c1
+62,12,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(F)c(F)c1
+62,13,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(F)c(F)c1
+62,14,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(F)c(F)c1
+62,15,O=C(NCCS(=O)(=O)N1CCCCC1)c1cc(-c2ccc(F)cc2)n[nH]1
+62,16,O=C(NCCS(=O)(=O)N1CCCCC1)c1cc(-c2ccc(F)cc2)n[nH]1
+62,17,O=C(NCCS(=O)(=O)N1CCCCC1)c1cc(-c2ccc(F)cc2)n[nH]1
+62,18,O=C(NCCS(=O)(=O)N1CCCCC1)c1cc(-c2ccc(F)cc2)n[nH]1
+62,19,O=C(NC1CCC(=O)N(CCc2ccccc2)CC1)OC1CCCCC1
+62,20,O=C1CC(CO)C(NC(=O)c2cc(-c3ccccc3)[nH]n2)CCN1
+63,0,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,1,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,13,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,15,CCCCCCCC(=O)NC(c1ccc(Cl)cc1)c1ccccn1
+63,16,CCCCCCCC(=O)Nc1ccc(C)cn1
+63,17,CCCCCCCC(=O)Nc1ccc(C)cn1
+63,18,CCCCCCCC(=O)Nc1ccc(C)cn1
+63,19,CCCCCCCC(=O)Nc1ccc(C)cn1
+63,20,CCCCCCCC(=O)Nc1ccc(C)cn1
+64,0,CCC(C)C(N)C(=O)NCc1ccccc1
+64,1,CCC(C)C(N)C(=O)NCc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(C)(N)Cc1ccccc1
+64,12,CCC(C)C(C)(N)Cc1ccccc1
+64,13,CCC(C)C(C)N
+64,14,CCC(CC)C(=O)NCc1ccccc1
+64,15,CCC(CC)C(=O)NCc1ccccc1
+64,16,CCC(CC)C(=O)NCc1ccccc1
+64,17,CCC(CC)C(=O)NCc1ccccc1
+64,18,CCC(CC)C(=O)NCc1ccccc1
+64,19,CCC(CC)CNCc1ccccc1
+64,20,CCC(CC)CNCc1ccccc1
+65,0,CCCCCC(=O)Nc1ccccc1C(C)C
+65,1,CCCCC(=O)Nc1ccccc1C(C)C
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,17,CCCCC(=O)NCCc1nc(C)cc(C)n1
+65,18,CCCCC(=O)NCCc1nc(C)cc(C)n1
+65,19,CCCCC(=O)NCCc1nc(C)cc(C)n1
+65,20,CCCCC(=O)NCCc1nc(C)cc(C)n1
+66,0,COc1ccc(Nc2ncnc(Nc3c(C)cc(C)cc3C)n2)cc1-c1nn(C(C)C)c(=O)o1
+66,1,COc1ccc(Nc2ncnc(Nc3c(C)cc(C)cc3C)n2)cc1-c1nn(Cc2cccc(Cl)c2)c(=O)o1
+66,2,COc1ccc(Nc2ncnc(Nc3c(C)cc(C)cc3C)n2)cc1-c1nn(Cc2cccc(Cl)c2)c(=O)o1
+66,3,COc1ccc(Nc2ncnc3c(C(N)=O)cc(NCc4ccccc4Cl)cc23)cc1
+66,4,CCOc1ccc(Nc2ncnc(Nc3c(C)cc(C)cc3C)n2)cc1CN1CCCC1C(=O)O
+66,5,CCOc1ccc(Nc2ncnc(Nc3c(C)cc(C)cc3C)n2)cc1CN1CCCC1C(=O)O
+66,6,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,7,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,8,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,12,CCOc1ccc2nc(NCCCn3ncc(N(C)C)c(Cl)c3=O)sc2c1
+66,13,CCOc1ccc2nc(NCCCn3nc(C)c4cc(C)sc4c3=O)sc2c1
+66,14,CCOc1ccc2nc(NCCCn3nc(C)c4cc(C)sc4c3=O)sc2c1
+66,15,CCOc1ccc2nc(NCCCn3nc(C)ccc3=O)sc2c1
+66,16,CCOc1ccc2nc(NCCCn3nc(C)ccc3=O)sc2c1
+66,17,CCOc1ccc2nc(NCCCn3nc(C)ccc3=O)sc2c1
+66,18,CCOc1ccc2nc(NCCCn3nc(C)ccc3=O)sc2c1
+66,19,CCOc1ccc2nc(NCCCn3nc(C)ccc3=O)sc2c1
+66,20,c1ccc(-c2cn(CCN3CCCC3Cn3cncn3)nn2)cc1
+67,0,COCC(C)NCC(O)COc1ccccc1
+67,1,COC(=O)CCNC(N)=NCc1ccccc1
+67,2,COC(=O)CCNC(N)=NCCO
+67,3,COC(=O)CCNC(N)=NCC1CCCO1
+67,4,COC(=O)CCNC(N)=NCC1CCCO1
+67,5,COC(=O)CCNC(N)=NCC1CCCO1
+67,6,COC(=O)CCNC(N)=NCC1CCCO1
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(N)=NCC1CCOC1
+67,17,COC(=O)CCNC(N)=NCC1CCOC1
+67,18,COC(=O)CCNC(N)=NCC1CCOC1
+67,19,COC(=O)CCNC(N)=NCC1CCCCC1
+67,20,COC(=O)CCNCC(O)COC1CCCCC1
+68,0,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1ccc(OC)c(OC)c1)n2CCNCCOC(C)=O
+68,1,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1ccc(OC)c(OC)c1)n2CCNCCOC(C)=O
+68,2,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1ccc(OC)c(OC)c1)n2CCNCCO
+68,3,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2CCCOc1ccc(Br)cc1
+68,4,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2CCCOc1ccccc1Br
+68,5,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2CCCOc1ccccc1Br
+68,6,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNC(=O)OCc1ccccc1Cl)n2Cc1ccc(Cl)cc1Cl
+68,7,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(OC(C)=O)CC1)n2Cc1cccc(Cl)c1
+68,8,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(OC(C)=O)CC1)n2Cc1cccc(Cl)c1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,12,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,13,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3cc(OCC(F)(F)F)c4ccccc4n3)c2)C1=O
+68,14,CCC(CC)c1noc(CN2CCN(C(=O)Nc3cccc(CC(=O)OC)c3)CC2)n1
+68,15,CCC(CC)c1noc(CN2CCN(C(=O)NCc3cccc(Cl)c3F)CC2)n1
+68,16,CCC(CC)c1noc(CN2CCN(CCn3ccc4ccc(Cl)cc43)CC2)n1
+68,17,CCC(CC)c1noc(CN2CCN(CCn3ccc4ccc(Cl)cc43)CC2)n1
+68,18,CCC(CC)c1noc(CN2CCN(Cc3cn(-c4cccc(Cl)c4)c4ccc(OC)cc34)CC2)n1
+68,19,CCC(=O)c1cnc2ccc(OC)cc2c1NCCC1CCN(CCCNS(C)(=O)=O)CC1
+68,20,CCC(=O)c1cnc2ccc(OC)cc2c1NCCC1CCN(CCCNS(C)(=O)=O)CC1
+69,0,COC(=O)Nc1nc2ccc(Nc3nc(C)cc(Nc4ccc(Cl)cc4Cl)n3)cc2s1
+69,1,COC(=O)Nc1nc2ccc(Nc3nc(C)cc(Nc4ccc(Cl)cc4Cl)n3)cc2s1
+69,2,COC(=O)CNc1c(Nc2ccc(C(=O)Nc3ccc(Cl)cc3)c(N)c2)c(=O)c1=O
+69,3,COC(=O)CNc1c(Nc2ccc(C(=O)Nc3ccc(Cl)cc3)c(N)c2)c(=O)c1=O
+69,4,COC(=O)CNc1c(Nc2ccc(C(=O)Nc3ccc(Cl)cc3)c(N)c2)c(=O)c1=O
+69,5,COC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)c(=O)c1=O
+69,6,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(=O)CCl)ccc21
+69,7,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(=O)CCl)ccc21
+69,8,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(=O)CCl)ccc21
+69,9,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(=O)OC)ccc21
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCCNC(=O)c2ccc3[nH]ncc3c2)c(=O)c1=O
+69,13,CC(C)Nc1c(NCCn2nc(-c3ccccc3)c3c(N)ncnc32)c(=O)c1=O
+69,14,CC(C)Nc1c(NCCn2nc(-c3ccccc3)c3c(N)ncnc32)c(=O)c1=O
+69,15,CC(C)Nc1c(NCCn2nc(-c3ccccc3)c3c(N)ncnc32)c(=O)c1=O
+69,16,CC(C)Nc1c(NCCn2nc(-c3ccccc3)c3c(N)ncnc32)c(=O)c1=O
+69,17,CC(C)n1nc(CNc2c(NCCN3CCOCC3)c(=O)c2=O)c2ccccc21
+69,18,CC(C)n1nc(CNc2c(NCCN3CCOCC3)c(=O)c2=O)c2ccccc21
+69,19,CC(C)n1nc(CNc2c(NCc3cccnc3)c(=O)c2=O)c2ccccc21
+69,20,CC(C)n1nc(CNc2c(NCc3cccnc3)c(=O)c2=O)c2ccccc21
+70,0,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+70,1,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,2,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,3,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,4,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,5,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,6,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,7,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1ccccc1NC(=S)NC1CCOCC1
+70,14,COc1ccccc1NC(=S)NC1CCOCC1
+70,15,COc1ccccc1NC(=S)NC1CCOCC1
+70,16,COc1ccccc1NC(=S)NC1CCOCC1
+70,17,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,18,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,19,COc1nccc(OCP(=O)(O)O)n1
+70,20,COc1nccc(OCP(=O)(O)O)n1
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,16,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,18,Cn1ccc(-c2ccc(Cl)cc2)c1
+71,19,Cn1ccc(-c2ccc(Cl)cc2)c1
+71,20,Cn1ccc(-c2nn[nH]n2)c1
+72,0,O=C(Nc1ccccc1Cl)c1ccccc1Cl
+72,1,O=C(Nc1ccccc1Cl)c1ccco1
+72,2,O=C(O)c1ccccc1Cl
+72,3,O=C(O)c1ccccc1Cl
+72,4,O=C(O)c1ccccc1Br
+72,5,O=C(O)c1ccccc1Br
+72,6,O=C(O)c1ccccc1Br
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(OC1CSSC1)c1ccccc1
+72,14,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+72,15,COc1ccccc1Br
+72,16,COc1ccccc1Br
+72,17,COc1ccccc1Br
+72,18,COc1ccccc1Br
+72,19,COc1cccc(Br)c1O
+72,20,COc1cccc(Br)c1O
+73,0,CCN(CC)C(=O)CN(c1ccc(F)cc1)C(C)C
+73,1,CCN(CC)C(=O)CN(C)C(C)c1ccccc1
+73,2,CCN(CC)C(=S)NC(=O)Nc1ccc(C)c(F)c1
+73,3,CCN(CC)C(=S)NCC(O)c1ccc(F)cc1
+73,4,CCN(CC)C(=S)NCC(O)c1ccc(F)cc1
+73,5,CCN(CC)C(=S)NCC(O)c1ccc(F)cc1
+73,6,CCN(CC)C(=S)NCC(O)c1ccc(F)cc1
+73,7,CCN(CC)C(=S)NCC1(O)CCCCC1
+73,8,CCN(CC)C(=S)NCC1(O)CCCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)c1cnccn1
+73,13,CCC(NCC(N)C(=O)O)c1cnccn1
+73,14,CCC(NCC(N)C(=O)O)c1cnccn1
+73,15,CCC(NCC(F)(F)F)C(=O)NC1CCCCC1
+73,16,CCC(NCC(F)(F)F)c1noc(-c2cn[nH]c2)n1
+73,17,CCC(NCC(F)(F)F)c1noc(-c2cn[nH]c2)n1
+73,18,CCC(NCC(F)(F)F)c1noc(-c2cn[nH]c2)n1
+73,19,CCC(NCC(F)(F)F)c1noc(-c2cn[nH]c2)n1
+73,20,CCc1noc(CNC(=O)C(F)(F)F)n1
+74,0,CN1CCN(CC(=O)Nc2cccc(-c3ccc4ccccc4c3)c2)CC1
+74,1,CN1CCN(CC(=O)Nc2cccc(-c3ccc4ccccc4c3)c2)CC1
+74,2,CN1CCN(CC(=O)Nc2cccc(-c3ccc4ccccc4c3)c2)CC1
+74,3,CN1CCN(CC(=O)Nc2cccc(-c3ccc4ccccc4c3)c2)CC1
+74,4,CN1CCN(CC(=O)Nc2cccc(-c3cc4ccccc4o3)c2)CC1
+74,5,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C(=O)C1Cc1ccccc1
+74,6,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCN(C(=O)c3ccccc3)CC2)C1=O
+74,7,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCN(C(=O)c3ccccc3)CC2)C1=O
+74,8,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCN(Cc3ccccc3)CC2)C1=O
+74,9,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,15,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,16,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,17,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,18,CN1CCN(C(=O)Cc2cn(CC3CCCCC3)c3ccccc23)CC1
+74,19,Cn1c(C(=O)NCC2COc3ccccc3O2)cc2c(=O)n3ccccc3nc21
+74,20,Cn1c(C(=O)NCC2COc3ccccc3O2)cc2c(=O)n3c(nc21)CCC3
+75,0,O=C(Nc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+75,1,O=C(Nc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+75,2,O=C(Nc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+75,4,O=C(Nc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+75,5,O=C(Nc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+75,6,O=C(Nc1nc2ccccc2s1)Oc1c(F)cccc1F
+75,7,O=C(Nc1nc2c(F)cccc2s1)Oc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
+75,8,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1F
+75,13,CNC(=O)NC1CCS(=O)(=O)C1
+75,14,CNC(=O)NC1CCS(=O)(=O)C1
+75,15,CNC(=O)NC1CCCCCCC1
+75,16,CNC(=O)NC1CCCCCCC1
+75,17,CNC(=O)NC1CCCCCCC1
+75,18,CNC(=O)NC1CCCCCCC1
+75,19,CNC(=O)NC1CCCCCCC1
+75,20,CNC(=O)NC1CCCCCCC1
+76,0,O=C(NCCc1ccccc1)C1=CC(=O)C(c2ccccc2)(c2ccccc2)OC1=O
+76,1,O=C(NCCc1ccccc1)C1=CC(=O)C(c2ccccc2)(c2ccccc2)OC1=O
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,14,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,15,C[N+]1(C)CCOCC1
+76,16,C[N+]1(C)CCOCC1
+76,17,C[N+]1(C)CCOCC1
+76,18,C[N+]1(CCCC2CCCC2)CCOCC1
+76,19,C[N+]1(CCCC2CCCC2)CCOCC1
+76,20,C[N+]1(CCCC2CCCC2)CCOCC1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc2[nH]cnc2c1O
+77,1,O=C(NCCc1ccccc1Cl)c1ccccc1O
+77,2,O=C(NCCc1ccccc1Cl)c1ccccc1O
+77,3,O=C(NCCc1ccccc1Cl)c1ccccc1SC(Cl)c1ccccc1
+77,4,O=C(NCCc1ccccc1Cl)c1ccccc1SC(F)(F)F
+77,5,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCCc1c[nH]cn1)c1ccc(Br)o1
+77,13,O=C(NCCCc1c[nH]cn1)c1ccc(Br)o1
+77,14,O=C(NCCCc1c[nH]cn1)c1ccc(Br)o1
+77,15,O=C(NCCCc1c[nH]cn1)c1ccc(Br)o1
+77,16,O=C(NCCCc1c[nH]cn1)c1ccc(Br)o1
+77,17,O=C(CSCCc1ccncc1)N1CCN(c2ccccc2)CC1
+77,18,O=C(CSCCc1ccncc1)N1CCN(c2ccccc2)CC1
+77,19,O=C(CSCCc1ccncc1)N1CCN(c2ccccn2)CC1
+77,20,O=C(CSCCc1ccncc1)N1CCN(c2ccccn2)CC1
+78,0,CC(C)(C)NC(=O)c1ccc(O)cc1Oc1ccc(C(F)(F)F)cc1
+78,1,CC(C)(C)NC(=O)c1ccc(O)cc1Oc1ccc(C(F)(F)F)cc1
+78,2,CC(C)(C)NC(=O)c1ccc(O)cc1OCc1ccc(Cl)cc1
+78,3,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,4,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,5,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,6,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,15,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,16,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,17,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,18,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,19,CC(C)CC(=O)NC1CCC(C)CC1
+78,20,CC(C)CC(=O)NC1CCC(C)CC1
+79,0,COC(=O)C=Cc1ccccc1-c1ccccc1
+79,1,COC(=O)C=Cc1ccccc1-c1ccccc1
+79,2,COC(=O)C=Cc1ccccc1-c1ccccc1
+79,3,COc1cc(C=CC(=O)c2ccccc2)c(OC)cc1C
+79,4,CCOC(=O)C1=C(C)Oc2ccccc2C1c1ccccc1
+79,5,CCOC(=O)C1=C(C)Oc2ccccc2C1c1ccccc1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,13,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+79,14,CC#CC(Cc1ccccc1)NC(=O)c1cnccn1
+79,15,CC#CC(Cc1ccccc1)NC(=O)c1cnccn1
+79,16,CC#CC(Cc1ccccc1)NC(=O)c1cnccn1
+79,17,CC#CC(Cc1ccccc1)NC(=O)c1cnccn1
+79,18,CC#CC(CC1CCCCC1)NC(=O)c1ccccn1
+79,19,CC#CC(CC1CCCCC1)NC(=O)c1ccccn1
+79,20,CC#Cc1nc2ccccc2nc1C1CCCCC1
+80,0,COc1cccc(OC)c1C(=O)NCC(=O)Nc1ccccc1C
+80,1,COc1cccc(OC)c1C(=O)NCC(=O)Nc1ccccc1C
+80,2,COc1cccc(OC)c1C(=O)C=Cc1ccccc1N(C)C
+80,3,COc1cccc(OC)c1C(=O)C=Cc1ccccc1N(C)C
+80,4,COc1cccc(OC)c1C(=O)C=Cc1ccccc1N(C)C
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,16,COc1ccc(C=CC(=O)c2sccc2NC(C)=O)c(OC)c1
+80,17,COc1ccc(C=CC(=O)c2cccs2)c(OC)c1
+80,18,COc1ccc(C=CC(=O)c2cccs2)c(OC)c1
+80,19,COc1ccc(C=CC(=O)c2ccsc2)c(OC)c1
+80,20,COc1ccc(-c2ccsc2C(=O)NCC(=O)O)cc1
+81,0,COc1ccc(C(=O)Nc2cccc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)c2)cc1
+81,1,COc1ccc(N2CCc3c(nc(-c4ccc(NC(=O)Nc5ccccc5OC)cc4)nc3N(C)C)C2)cc1
+81,2,COc1ccc(N2CCc3c(nc(-c4ccc(NC(=O)Nc5ccccc5OC)cc4)nc3N(C)C)C2)cc1
+81,3,COc1ccc(N2CCc3c(nc(-c4ccc(NC(=O)Nc5ccccc5OC)cc4)nc3N(C)C)C2)cc1
+81,4,COc1ccc(N2CCc3c(nc(-c4ccc(NC(=O)Nc5ccccc5OC)cc4)nc3N(C)C)C2)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3cnn(C(C)C)c3)c3ccccc23)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3cnn(C(C)C)c3)c3ccccc23)c1
+81,15,COc1cccc(NC(=O)Nc2ccc(-c3cnn(C(C)C)c3)c3ccccc23)c1
+81,16,COc1ccc(Nc2ncnc3cc(NC(=O)Nc4cccc(OC)c4)c(C(F)(F)F)cc23)cc1
+81,17,COc1ccc(Nc2ncnc3cc(NC(=O)Nc4cccc(OC)c4)c(C(F)(F)F)cc23)cc1
+81,18,COc1ccc(CNC(=O)C2CCCN2C(=O)Nc2cccc(OC)c2)cc1
+81,19,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccn2)c1
+81,20,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccn2)c1
+82,0,O=C(c1ccc(Br)cc1)c1cccc(-n2cccn2)c1
+82,1,O=C(c1ccc(Br)cc1)c1cccc(-n2cccn2)c1
+82,2,O=C(c1ccc(Br)cc1)c1cccc(-n2cccn2)c1
+82,3,O=C(c1ccc(Br)cc1)c1cccc(-n2cccn2)c1
+82,4,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+82,5,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+82,6,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+82,7,COc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,13,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,14,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,15,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,16,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,17,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,18,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,19,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,20,c1ccc(-c2csc(-c3cccs3)n2)cc1
+83,0,CCN(CC)CC(=O)Nc1cc(Cl)nc(C)n1
+83,1,CCN(CC)CC(=O)Nc1cc(Cl)nc(C)n1
+83,2,CCN(CC)CC(=O)Nc1cncc2ccccc12
+83,3,CCN(CC)CC(=O)Nc1cncc2ccccc12
+83,4,CCN(CC)CC(=O)Nc1cncc2ccccc12
+83,5,CCN(CC)CC(=O)Nc1cncc2ccccc12
+83,6,CCN(CC)CC(=O)Nc1cncc2ccccc12
+83,7,CCN(CC)CC(=O)Nc1cnccc1C
+83,8,CCN(CC)CC(=O)Nc1cnccc1C
+83,9,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCC(C)(C)C3(CCCC(C)(C)C3)C2)C1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,13,CCCc1nnc(NC(=O)c2cncc(F)c2)s1
+83,14,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,15,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,16,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,17,CCc1nnc(CN(C)C(=O)c2cnccn2)o1
+83,18,CCc1nnc(CN(C)C(=O)c2cnccn2)o1
+83,19,CCc1nnc(CN(C)C(=O)c2cnccn2)o1
+83,20,CCc1nnc(-c2cncc(OC(C)C)n2)o1
+84,0,CCNC(=O)Oc1cccc(C)c1C
+84,1,CCNC(=O)Oc1cccc(C)c1C
+84,2,CCNC(=O)Oc1cccc(C)c1C
+84,3,CCNC(=O)Oc1cccc(C)c1C
+84,4,CCNC(=O)Oc1cccc(C)c1C
+84,5,CCNC(=O)Oc1cccc(C)c1C
+84,6,CCNC(=O)Oc1cccc(C(C)(C)C)c1Cl
+84,7,CCNC(=O)Oc1cccc(CC(C)C)c1Cl
+84,8,CCS(=O)(=O)Nc1cc(Cl)ccc1CC(=O)O
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
+84,17,CCS(=O)(=O)NCc1ccc(C)nc1OC
+84,18,CCS(=O)(=O)NCc1ccc(C)nc1OC
+84,19,CCS(=O)(=O)NCc1ccc(C)nc1OC
+84,20,CCS(=O)(=O)NCc1nc(-c2cccnc2)no1
+85,0,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,1,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,2,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,3,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,4,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,5,O=C(O)c1cn(Nc2ccc(Cl)cc2Cl)c(=O)c2c(O)cc(O)cc12
+85,6,O=C(O)c1cn(Nc2ccc(Br)cc2Cl)c(=O)c2ccccc12
+85,7,O=C(O)c1cn(Nc2ccc(Br)cc2Cl)c(=O)c2ccccc12
+85,8,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,14,COC1CCOC2(C1)CN(Cc1ccc(C)o1)CC1C(=O)N(C)C(=O)C12
+85,15,COC1CCOC2(C1)CN(Cc1ccc(C)o1)CC1C(=O)N(C)C(=O)C12
+85,16,COC1CCOC2(C1)CC1C(=O)N(C)C(=O)C1N(Cc1ccc(C)o1)C2
+85,17,COC1CCOC2(C1)CN(Cc1ccc(C)o1)CC1CCCOC12
+85,18,COc1nc2ccc(Cl)cc2cc1C1CN(S(=O)(=O)c2cccnc2)CC12CCOCC2
+85,19,COc1nc2ccccc2cc1C1CN(S(=O)(=O)c2cccnc2)CC12CCOCC2
+85,20,COc1nc2ccccc2cc1C1CN(S(=O)(=O)c2cccnc2)CC12CCOCC2
+86,0,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)CN(c1ccc(C(=O)O)cc1)C2
+86,1,COc1ccccc1S(=O)(=O)Nc1ccc(C)c(-c2ccc(O)cc2)c1
+86,2,COc1ccccc1S(=O)(=O)n1c2cc(O)ccc2c2cc(C)c(C)cc21
+86,3,COc1ccccc1S(=O)(=O)N1Cc2ccc(O)cc2C1c1ccc(O)cc1
+86,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,CC1CCCC2(C(=O)O)C(c3ccc(-c4ccccc4)cc3)C(=O)N12
+86,13,CC1CCCC2(C(=O)O)C(c3ccc(-c4ccccc4)cc3)C(=O)N12
+86,14,CC1NC(C(=O)c2ccc(Oc3ccccc3)cc2)Cc2ccccc21
+86,15,Cc1ccc2nc(C)c(C(=O)c3ccc(OC4CCCC4)cc3)n2c1
+86,16,Cc1nc2ccccn2c1C(=O)C1=C(N(C)C)c2ccccc2C1
+86,17,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12
+86,18,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12
+86,19,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12
+86,20,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12
+87,0,O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(N=Cc2ccc(Cl)cc2)cc1
+87,1,O=C(NCCN(Cc1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,2,O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,3,O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,4,O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=S)NN=Cc1ccc(C(=O)O)cc1
+87,6,COc1ccccc1NC(=S)NN=Cc1ccc(C(=O)O)cc1
+87,7,COc1ccccc1NC(=S)NN=Cc1ccc(C(C)(C)C)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCc1ccccc1
+87,14,COc1ccccc1C=NNC(=S)NCC(=O)O
+87,15,COc1ccc(O)c(C=NNC(=S)NCC(C)C)c1
+87,16,COc1ccc(C=NNC(=S)NCC(C)C)cc1O
+87,17,COc1ccc(C=NNC(=S)NCCc2ccccc2)cc1O
+87,18,COc1ccc(C=NNC(=S)NCCc2ccccc2)cc1O
+87,19,COc1ccc(C=NNC(=S)NCCc2ccccc2)cc1
+87,20,C=CCSSCCNC(=O)C(C)C
+88,0,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
+88,1,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,2,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSCc2cccc(C(F)(F)F)c2)C1
+88,14,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(C(Cc2cccc(Cl)c2)C(=O)N2CCC(Cc3ccccc3)CC2)C1
+88,15,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(C(Cc2cccc(Cl)c2)C(=O)N2CCC(Cc3ccccc3)CC2)C1
+88,16,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(C(Cc2cccc(Cl)c2)c2nc(-c3ccc4c(c3)OCCCO4)c[nH]2)C1
+88,17,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(C(Cc2cccc(Cl)c2)c2nc(-c3ccc4c(c3)OCCCO4)c[nH]2)C1
+88,18,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1
+88,19,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1
+88,20,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1
+89,0,O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
+89,1,O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
+89,2,O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
+89,3,O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
+89,4,O=C1CNC(=S)N1c1cccc(C(F)(F)F)c1
+89,5,O=C1CNC(=S)N1c1cccc(C(F)(F)F)c1
+89,6,O=C1CNC(=S)N1Cc1cccc(O)c1
+89,7,O=C1CNC(=S)N1Cc1cccc(O)c1
+89,8,O=C1CNC(=S)N1Cc1cccc(O)c1
+89,9,O=C1CNC(=S)N1Cc1ccccc1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+89,16,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+89,17,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+89,18,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+89,19,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+89,20,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+90,0,COc1cc2[nH]c(=O)n(-c3ccc(O)cc3)c(=O)c2cc1OC
+90,1,COc1cc2[nH]c(=O)n(-c3ccc(O)cc3)c(=O)c2cc1OC
+90,2,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2O)c1
+90,3,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2O)c1
+90,4,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2O)c1
+90,5,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,6,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,7,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,8,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,9,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..dc9f50414c13a58810496c2ef9ab8b510b1b8cce
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_3.csv
@@ -0,0 +1,2101 @@
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+12,0,O=C(O)CCC(=O)c1ccccc1O
+12,1,O=C(O)CCC(=O)c1ccccc1O
+12,2,O=C(CCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,3,O=C(CCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+34,4,CN(C)C(=O)CC1=NOC(CC(=O)NCCCN2CCC3(CCc4ccccc43)CC2)C1
+34,5,CN(C)C(=O)CC1=NOC(CC(=O)NCCCN2CCC3(CCc4ccccc43)CC2)C1
+34,6,CN(C)C(=O)CC1=NOC(CC(=O)NCC2CCCN(C3CCCC3)C2)C1
+34,7,CN(C)C(=O)CC1=NOC(CC(=O)NCC2CCCN(C3CCCC3)C2)C1
+34,8,CN(C)C(=O)CC1CC2(CCN(C(=O)CCCCn3ccnc3)CC2)c2ccccc21
+34,9,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,10,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,11,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)C1C2C=CC3(COCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,13,CN(C)C(=O)C1C2C=CC3(COCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,14,CN(C)C(=O)C1C2C=CC3(COCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,15,CN(C)C(=O)C1CC2CCC(C(=O)NCCc3cncn3C)C2C1
+34,16,CN(C)C(=O)C1CC2CCC(C(=O)NCCc3cncn3C)C2C1
+34,17,CN(C)C(=O)C1CC2CCC(C(=O)NCCc3cncn3C)C2C1
+34,18,CN(C)C(=O)C1CC2CCC(C(=O)NCCc3cncn3C)C2C1
+34,19,CN(C)C(=O)C1CC2CCC(C(=O)NCc3ncc(C(F)(F)F)cc3Cl)C2C1
+34,20,CN(C)C(=O)c1ccc(N2CCN(CCC3C4CCC(C4)C3(C)C)CC2)nc1
+35,0,O=C(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)Nc1ccccc1
+35,1,O=C(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)Nc1ccccc1
+35,2,O=C(CCCN1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1)Nc1ccccc1Cl
+35,3,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCCc1c[nH]c2ccccc12
+35,4,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccc(F)cc1
+35,5,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccc(F)cc1
+35,6,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccc(F)cc1
+35,7,O=C(CCCN1CCN(c2ccccc2C=Cc2ccccc2)CC1)NC1CCCC1
+35,8,O=C(CCCN1CCN(c2ccccc2C=Cc2ccccc2)CC1)NC1CCCC1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,12,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,13,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,14,O=C(Cc1ccccc1N1CCN(Cc2ccc(Br)cc2)CC1)NCc1ccncc1
+35,15,O=C(Cc1ccccc1-n1cnc2ccccc2c1=O)NCCN1CCCC1=O
+35,16,O=C(Cc1ccccc1-n1cnc2ccccc2c1=O)NCCN1CCCC1=O
+35,17,O=C(c1ccccc1Cn1cnc2sc3c(c2c1=O)CCCC3)N1CCN(Cc2ccc(F)cc2)CC1
+35,18,O=C(c1ccccc1Cn1cnc2sc3c(c2c1=O)CCCC3)N1CCN(Cc2ccc(F)cc2)CC1
+35,19,O=C(c1ccccc1Nc1nc(-c2cccc(Cl)c2)cn2ccnc12)N1CCC(c2ccccc2)CC1
+35,20,O=C(c1ccccc1Nc1nc(-c2cccc(Cl)c2)cn2ccnc12)N1CCCC1CO
+36,0,Cc1ccc(CC(=O)OCCCl)cc1
+36,1,Cc1ccc(CC(=O)OCCl)cc1
+36,2,Cc1ccc(CC2OCC(=O)O2)cc1
+36,3,Cc1ccc(CC2OCC(=O)O2)cc1
+36,4,Cc1ccc(CC2OCC(=O)O2)cc1
+36,5,Cc1ccc(CC2OCC(=O)O2)c(Cl)c1
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+36,7,Cc1ccc(C=CC#N)cc1F
+36,8,Cc1ccc(C=CC#N)cc1F
+36,9,Cc1ccc(C=CC#N)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(C=CC#N)cc1Cl
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+36,13,Cc1ccc(-c2nnsc2Cl)cc1F
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+38,12,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,13,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,14,COc1cc2c(cc1OC)C(=O)C(Cn1c(C)cc3ccccc31)=CC2=O
+38,15,COc1cc2c(cc1OC)C(=O)C(Cn1c(C)cc3ccccc31)=CC2=O
+38,16,COc1cc2c(cc1OC)C(=O)C(Cn1c(C)cc3ccccc31)=CC2=O
+38,17,COc1cc2c(cc1OC)C(=O)C(Cn1c(C)cc3ccccc31)=CC2=O
+38,18,COc1cc2c(cc1OC)C(=O)C(CNCc1ccccn1)=CC2=O
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+38,20,COc1cc2ncn(Cc3c(C)noc3C)c(=O)c2cc1OC
+39,0,C=CCOc1ccc(C(=S)Nc2ccc(F)cc2)cc1
+39,1,C=CCOc1ccc(C(=S)Nc2ccc(F)cc2)cc1
+39,2,C=CCOc1ccc(C(=S)Nc2ccc(F)cc2)cc1
+39,3,C=CCNC(c1ccc(OC)cc1)c1ccc(OC)c(OC)c1
+39,4,C=CCNC(c1ccc(O)cc1)c1ccc(OC)c(OC)c1
+39,5,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,6,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNc1ccc(OC(C)(C)C)cc1
+39,12,C=CCNc1ccc(OC(C)(C)C)cc1
+39,13,C=CCNc1ccc(OC(C)(C)C)cc1
+39,14,C=CCNc1ccc(OC(C)(C)C)cc1
+39,15,C=CCNc1ccc(OC(C)(C)C)cc1
+39,16,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,17,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,18,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,19,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,20,Cc1ccc(NC(=S)c2ccc(O)c(O)c2)cc1
+40,0,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
+40,1,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
+40,2,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+40,3,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,4,CCCCN1C(=O)NC(=O)C(=Cc2ccc(OC)cc2)C1=O
+40,5,CCCCn1c(=O)[nH]c2ccccc2c1=NCc1ccccc1
+40,6,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,7,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,8,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,9,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCN(Cc1ccccc1)CS(=O)(=O)c1cccc2ccccc12
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+40,15,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
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+40,17,CCCN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,18,CCCN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,19,CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
+40,20,CCCN(c1ccccc1)S(=O)(=O)c1cccc2nonc12
+41,0,CC(=O)OC1CC2C(C)(CCCC(C)CCCC(C)CCCC(C)C)C(=O)CCC2(C)C2OC12C
+41,1,CC(=O)OC1CC2C(C)(CCCC(C)CCCC(C)CCCC(C)C)C(=O)CCC2(C)C2OC12C
+41,2,CC(=O)OC1CC2C(C)(CCCC(C)CCCC(C)CCCC(C)C)C(=O)CCC2(C)C2OC12C
+41,3,CC(=O)OC1CC2C(C)(CCCC(C)CCCC(C)CCCC(C)C)C(=O)CCC2(C)C2OC12C
+41,4,CC(=O)OC1CC2C(C)(CCCC(C)CCCC(C)CCCC(C)C)C(=O)CCC2(C)C2OC12C
+41,5,CC(=O)OC1CC2C(C)(CCCC(C)CCCC(C)CCCC(C)C)C(=O)CCC2(C)C2OC12C
+41,6,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,7,CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C
+41,8,CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,17,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCC(c1ccco1)N1CCOCC1
+41,18,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCC(c1ccco1)N1CCOCC1
+41,19,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCC(c1ccco1)N1CCOCC1
+41,20,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCC(c1ccco1)N1CCOCC1
+42,0,O=C(NNC(=O)c1ccc(Cl)nc1)c1ccccc1
+42,1,O=C(NN=Cc1ccco1)c1ccncc1
+42,2,O=C(NN=Cc1ccco1)c1ccncc1
+42,3,O=C(NN=Cc1ccco1)c1ccncc1
+42,4,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,5,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,6,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,7,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,8,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cn(CC(O)CCl)cn1
+42,13,O=[N+]([O-])c1cn(CC(O)CCl)cn1
+42,14,O=[N+]([O-])c1cn(CC(O)CCl)cn1
+42,15,O=[N+]([O-])c1cn(CC(O)CCl)cn1
+42,16,O=[N+]([O-])c1cn(CC(O)CCl)cn1
+42,17,Cn1cnnc1SCC(=O)NC1CC1
+42,18,Cn1cnnc1SCC(=O)N1CCOCC1
+42,19,Cn1cnnc1SCC(=O)N1CCOCC1
+42,20,Cn1cnnc1SCC(=O)N1CCOCC1
+43,0,O=C(NCc1ccccc1)C1CCCNC1
+43,1,O=C(NCc1ccccc1)C1CCCNC1
+43,2,O=C(NCc1ccccc1)N(Cc1ccccc1)c1cccnc1
+43,3,O=C(NCc1ccccc1)N(Cc1ccccc1)c1cccnc1
+43,4,O=C(NCc1ccccc1)N(Cc1ccccc1)c1cccnc1
+43,5,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,6,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,7,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,8,O=C(NCc1ccccc1)N(c1ccccc1)C1CCNCC1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)N1CCCC1
+43,14,O=C(Nc1ccccc1)N1CCCC1
+43,15,O=C(Nc1ccccc1)N1CCCC1
+43,16,O=C(Nc1ccccc1)N1CCCC1
+43,17,O=C(Nc1ccccc1)N1CCCNCC1
+43,18,O=C(Nc1ccccc1)N1CCCNCC1
+43,19,O=C(Nc1ccccc1)N1CCCNCC1
+43,20,O=C(Nc1ccccc1)N1CCCNCC1
+44,0,O=C(NCCCCc1ccccc1)Oc1ccccc1
+44,1,O=C(NCCCc1ccccc1)OCc1ccccc1
+44,2,O=C(NCCCc1ccccc1)OCc1ccccc1
+44,3,O=C(NCCCc1ccccc1)OCc1ccccc1
+44,4,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,5,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,6,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,7,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,8,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)Oc1ccccc1
+44,20,O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+66,1,CCOc1ccc(Cn2cc(CNC(=O)C3CC(=O)N(Cc4ccccc4C)C3)nn2)cc1
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+66,3,CCOc1ccc(NC(=O)CC2SC(NCc3ccccc3C)=NC2=O)cc1
+66,4,CCOc1ccc(NC(=O)CC2SC(NCc3ccccc3OC)=NC2=O)cc1
+66,5,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+66,6,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
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+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(N2CCC(CNC(=O)c3sc(C)nc3C)C2)cc1
+66,13,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,14,CCOc1ccc(N2CCC(CNc3nncc(-c4c(C)cc(C)cc4C)n3)C2)cc1
+66,15,CCOc1ccc(N2CCC(CNc3nncc(-c4c(C)cc(C)cc4C)n3)C2)cc1
+66,16,CCNc1nccc(N2C(=O)OCC2c2nc3cc(C(C)C)ccc3s2)n1
+66,17,CCNc1nccc(N2CCOC2=Cc2nc3cc(C)cc(C)c3s2)n1
+66,18,CCNc1nccc(N2CCOC2=Cc2nc3cc(C)cc(C)c3s2)n1
+66,19,CCNc1nccc(N2CCOC2=Cc2nc3cc(C)cc(C)c3s2)n1
+66,20,CCNc1nccc(N2CCOC2=Cc2nc3cc(C)cc(C)c3s2)n1
+67,0,COCCCNC(=O)NCCCO
+67,1,COCCCNC(=O)NCCCO
+67,2,COCCCNC(=O)NCCCO
+67,3,COCCCNC(=O)NCCCO
+67,4,COCCCNC(=O)NCCCO
+67,5,COCCCNC(=O)NCCO
+67,6,COC(=O)CCNCC(O)COc1ccccc1
+67,7,COC(=O)CCNCC(O)COc1ccccc1
+67,8,COC(=O)CCNC(N)=NCCO
+67,9,COC(=O)CCNC(N)=NCCO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CNCC(O)COc1ccccc1
+67,16,COC(=O)CNCC(O)CO
+67,17,COC(=O)CNCC(O)CO
+67,18,COC(=O)CNCC(O)CO
+67,19,COC(=O)CNCC(O)CO
+67,20,COC(=O)CNC(NCCO)C(Cl)Cl
+68,0,CCC(CC)CC(=O)NCC1CCN(CCCNC(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)CC1
+68,1,CCC(CC)C(=O)NCCc1cn(CCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
+68,2,CCC(CC)C(=O)NCC1CCN(CCCNC(=O)c2cccc(Cl)c2Cl)CC1
+68,3,CCC(CC)C(=O)NC1CCN(CCCCCNC(=O)C=Cc2cccc(Cl)c2Cl)CC1
+68,4,CCC(CC)C(=O)NC1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1Cc1cccc(Cl)c1
+68,7,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+68,8,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+68,9,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CNc4ccc(Cl)cn4)o3)[nH]c2c1
+68,14,CCC(CC)c1nccn1Cc1ccc(NC(=O)COc2ccccc2Cl)cc1
+68,15,CCC(CC)c1nccn1Cc1ccc(NC(=O)COc2ccccc2Cl)cc1
+68,16,CCC(CC)c1nccn1Cc1ccc(NC(=O)COc2ccccc2Cl)cc1
+68,17,CCC(CC)c1nccn1-c1cc(NC(=O)COc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1
+68,18,CCC(CC)c1nccn1-c1cc(NC(=O)COc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1
+68,19,CCC(CC)n1ccc2ccc(NC(=O)NCCSCc3ccc(Cl)cc3Cl)cc21
+68,20,CCc1nccc(-c2cc(Cl)ccc2OCCN2CCN(CCN(C)C)CC2)n1
+69,0,COC(=O)CNc1nc2ccc(CNC(=O)C3=NOC4(CNC(c5ccccc5)C4)C3)cc2s1
+69,1,COC(=O)CNc1nc2ccc(Cn3nc(-c4ccccc4)oc3=O)cc2s1
+69,2,COC(=O)Cn1nc(CCNC(=S)Nc2ccc(Cl)cc2)c2cc(N3CCCC3=O)ccc21
+69,3,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,4,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,5,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,6,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,7,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,8,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(NCCn1nc(-c2ccc(Cl)cc2)oc1=O)C(=O)Nc1nc2ccccc2s1
+69,13,CC(Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1)c1ccc(Cl)cc1Cl
+69,14,CC(Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1)c1ccc(Cl)cc1Cl
+69,15,CC(Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1)c1ccc(Cl)cc1Cl
+69,16,CC(Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1)c1ccc(Cl)cc1Cl
+69,17,CN(C)CCNc1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1Cl
+69,18,CN(C)CCNc1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1Cl
+69,19,CN(C)c1ccc(Nc2c(NCCN3CCOCC3)c(=O)c2=O)cc1
+69,20,CN(C)c1ccc(Nc2c(NCCN3CCOCC3)c(=O)c2=O)cc1Cl
+70,0,O=C(NCCOc1ccccc1)P(=O)(O)O
+70,1,O=C(NCCOc1ccccc1)P(=O)(O)O
+70,2,O=C(NCCOc1ccccc1)P(=O)(O)O
+70,3,O=C(NCCOc1ccccc1)P(=O)(O)O
+70,4,O=C(NCCOc1ccccc1)P(=O)(O)O
+70,5,O=C(NCCOc1ccccc1)P(=O)(O)O
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,COc1ccccc1NC(=S)NC1CCOCC1
+70,13,COc1ccccc1NC(=S)NC1CCOCC1
+70,14,COc1ccccc1NC(=S)NC1CCOCC1
+70,15,COc1ccccc1NC(=N)NO
+70,16,COc1ccccc1NC(P(=O)(O)O)P(=O)(O)O
+70,17,COc1ccccc1NC(P(=O)(O)O)P(=O)(O)O
+70,18,COc1ccccc1NC(P(=O)(O)O)P(=O)(O)O
+70,19,COc1ccccc1NC(P(=O)(O)O)P(=O)(O)O
+70,20,COc1ccccc1NC(P(=O)(O)O)P(=O)(O)O
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=NCc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=NCc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,17,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,18,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,19,Cn1c(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1
+71,20,Cn1c(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1
+72,0,O=C(COC(=O)c1c(Cl)cccc1Cl)c1ccccc1
+72,1,O=C(COC(=O)c1c(Cl)cccc1Cl)c1ccccc1
+72,2,O=C(COC(=O)c1c(Cl)cccc1Cl)NC1CCCCC1
+72,3,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,4,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,5,O=C(O)c1ccccc1Br
+72,6,O=C(O)c1ccccc1Br
+72,7,O=C(OCc1ccccc1)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Nc1ccccc1Cl)c1ccco1
+72,18,O=C(Nc1ccccc1Cl)c1ccco1
+72,19,O=C(Nc1ccccc1Cl)c1ccco1
+72,20,O=C(Nc1ccccc1Cl)c1ccco1
+73,0,CCCN(CCC)C(=O)CNC1CCCC2(CCCCC2)C1
+73,1,CCCN(CCC)C(=O)CNC1(F)CC(C)(C)CC2(CCCCC2)C1
+73,2,CCCN(CCC)C(=O)NCC(C)O
+73,3,CCC(CO)NC(=O)NCC(C)(C)C
+73,4,CCC(CO)NC(=O)NCC(C)(C)C
+73,5,CCC(CO)NC(=O)NCC(C)(C)C
+73,6,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,7,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,8,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,9,CCC(NCC(N)C(=O)O)C(=O)O
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,13,CC(CNC(C)(C)C)NC(=O)OCc1cccnc1
+73,14,CC(CNC(C)(C)C)NC(=O)OCc1cccnc1
+73,15,CC(CNC(C)(C)C)NC(=O)OCc1cccnc1
+73,16,CC(CNC(C)(C)C)NC(=O)OC(C)(C)C
+73,17,CC(CNC(C)(C)C)NC(=O)OC(C)(C)C
+73,18,CC(C)NCC(C)NC(=O)NC1CCC1
+73,19,CC(C)NCC(C)Nc1nc(F)nc2[nH]cnc12
+73,20,CC(C)NCC(C)Nc1nc(F)nc2[nH]cnc12
+74,0,CN1CCN(CCCC(=O)NC2CCCc3ccccc32)CC1
+74,1,CN1CCN(CCC(=O)NCc2cc3ccccc3o2)CC1
+74,2,CN1CCN(CCC(=O)NC2CCCc3ccccc32)CC1Cc1ccccc1
+74,3,CN1CCN(C(=O)CCc2cn(-c3ccccc3)c3ccccc23)CC1
+74,4,CN1CCN(C(=O)CCc2cn(-c3ccccc3)c3ccccc23)CC1
+74,5,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+74,12,CN1CCN(Cc2cc3c(N4C(=O)c5ccccc5C4=O)cccc3s2)CC1
+74,13,CN1CCN(Cc2cc3c(N4C(=O)c5ccccc5C4=O)cccc3s2)CC1
+74,14,CN1CCN(Cc2cc3c(N4C(=O)c5ccccc5C4=O)cccc3s2)CC1
+74,15,CN1CCN(Cc2cc3c(N4C(=O)c5ccccc5C4=O)cccc3s2)CC1
+74,16,CN1CCN(Cc2csc(N3C(=O)c4ccccc4C3=O)n2)C2CS(=O)(=O)CC21
+74,17,CN1CCN(Cc2csc(N3C(=O)c4ccccc4C3=O)n2)C2CS(=O)(=O)CC21
+74,18,CN1CCN(Cc2csc(N3C(=O)c4ccccc4C3=O)n2)C2CS(=O)(=O)CC21
+74,19,CN1CCN(Cc2cccc3c2NC(=O)c2c(N)nc(N)nc2N3)CC1
+74,20,CN1CCN(Cc2cccc3c2NC(=O)c2c(N)nc(N)nc2N3)CC1
+75,0,O=C(NCc1c(F)cccc1F)Nc1ccccc1[N+](=O)[O-]
+75,1,O=C(NCc1c(F)cccc1F)Nc1ccccc1[N+](=O)[O-]
+75,2,O=C(NCc1c(F)cccc1F)Nc1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1nc2ccccc2s1)c1ccccc1F
+75,4,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,5,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,6,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,7,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,8,CNC(=O)Nc1ccccc1I
+75,9,CNC(=O)Nc1ccccc1I
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1F
+75,13,CNC(=O)Nc1ccccc1F
+75,14,CNC(=O)Nc1ccccc1F
+75,15,CNC(=O)Nc1ccccc1F
+75,16,CNC(=O)Nc1ccccc1F
+75,17,CNC(=O)Nc1ccccc1F
+75,18,CNC(=O)Nc1ccccc1F
+75,19,CNC(=O)Nc1ccccc1F
+75,20,CNC(=O)Nc1ccccc1F
+76,0,O=C(C=CCCc1ccccc1)CC1SCCCS1
+76,1,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,2,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,3,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,5,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,6,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C1CC(Cc2ccccc2)=C1NCc1ccccc1
+76,14,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+76,15,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,16,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,17,C[n+]1noc([O-])c1Cc1ccccc1
+76,18,C[N+]1(C)CCN(CCc2ccccc2)CC1
+76,19,C[N+]1(C)CCN(CCc2ccccc2)CC1
+76,20,C[N+]1(C)CCN(CCc2ccccc2)CC1
+77,0,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,1,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,2,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,3,O=C(NCCCCO)c1ccccc1Cl
+77,4,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,5,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,6,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,7,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,8,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,9,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,18,O=C(NCc1ccccc1Cl)c1nnc(-c2ccco2)[nH]1
+77,19,O=C(NCc1ccccc1Cl)c1nnc(-c2ccco2)[nH]1
+77,20,O=C(NCc1ccccc1Cl)c1nnc(-c2ccco2)[nH]1
+78,0,CC(C)(C)C(=O)NCc1nc(-c2ccc(F)cc2)no1
+78,1,CC(C)(C)C(=O)NCc1nc(-c2ccc(F)cc2)no1
+78,2,CC(C)(C)C(=O)NCc1ccc(C(=O)O)o1
+78,3,CC(C)(C)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,6,CC(C)(C)C(=O)NC1CCCCC1C(=O)O
+78,7,CC(C)(C)C(=O)NC1C2(CCCC3(CCCCC3)C2)C(c2ccc(F)cc2)C(C#N)(C#N)C2(CCCCN2)C12CCCCN2
+78,8,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,17,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,18,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,19,CC(C)CN(Cc1ccco1)C(=O)c1ccc(F)cc1
+78,20,CC(C)Cn1nc2cc(C(F)(F)F)ccc2c1O
+79,0,CCOC(=O)C(CCc1ccccc1)NC(=O)C1CCCCC1
+79,1,CCOC(=O)C(CCc1ccccc1)NC(=O)C1CCCCC1
+79,2,CCOC(=O)C(CCc1ccccc1)NC(=O)C1CCCCC1
+79,3,CCOC(=O)C(CCc1ccccc1)NC(=O)C1CCCCC1
+79,4,CCOC(=O)C(CC(=O)O)Cc1ccccc1
+79,5,CCOC(=O)C(CC(=O)O)Cc1ccccc1
+79,6,CCOC(=O)C(Cc1ccccc1)c1cc2ccccc2s1
+79,7,CCOC(=O)C(Cc1ccccc1)c1cc2ccccc2s1
+79,8,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,15,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,16,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,17,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,18,Cc1cc(C)cc(S(=O)(=O)C=Cc2ccccc2)c1
+79,19,Cc1cc(C)cc(S(=O)(=O)c2nnc(C)s2)c1
+79,20,Cc1cc(C)cc(S(=O)(=O)c2nnc(C)s2)c1
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+80,1,COc1ccc(OC)c(CC(=O)NCC(=O)NCc2cccs2)c1
+80,2,COc1ccc(OC)c(CC(=O)NCC(=O)NCc2cccs2)c1
+80,3,COc1ccc(OC)c(CC(=O)NCC(=O)NCc2cccs2)c1
+80,4,COc1ccc(OC)c(CC(=O)NCC(=O)Nc2nncs2)c1
+80,5,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)c2ccsc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)c2ccsc2)c1
+80,17,COc1ccc(OC)c(C=C(C#N)C(=O)Nc2nncs2)c1
+80,18,COc1ccc(OC)c(C=C(C#N)C(=O)Nc2nncs2)c1
+80,19,COc1ccc(Cl)cc1NC(=O)c1c[nH]c(C(C)C)nc1=O
+80,20,COc1ccc(NC(=O)C2CCC=CC2C(=O)O)cc1OC
+81,0,COCCNC(=O)Nc1ccc(C(=O)NCc2ccc(OC)cc2)cc1
+81,1,COCCNC(=O)Nc1ccc(C(=O)NCc2ccc(OC)cc2)cc1
+81,2,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OCc2ccccc2)cc1
+81,3,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OCc2ccccc2)cc1
+81,4,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(Oc2ccccc2)cc1
+81,5,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,6,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,7,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,15,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,16,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,18,COc1cccc(NC(=O)Nc2ccc3ncnc(Nc4ccc(OC)c(Cl)c4)c3c2)c1
+81,19,COc1cccc(NC(=O)Nc2ccc3ncnc(Nc4ccc(OC)c(Cl)c4)c3c2)c1
+81,20,COc1cccc(NC(=O)Nc2ccc3ncnc(Nc4ccc(OC)c(Cl)c4)c3c2)c1
+82,0,COc1cccc(-c2csc(NCc3ccccc3)n2)c1
+82,1,COc1cccc(-c2csc(NCc3ccccc3)n2)c1
+82,2,COc1cccc(-c2csc(NCc3ccccc3)n2)c1
+82,3,COc1cccc(-c2csc(NCc3ccccc3)n2)c1
+82,4,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,5,c1ccc(-c2csc(Cn3ccnc3)n2)cc1
+82,6,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,C(=Nc1ccc(-c2ccccc2)cc1)c1cccs1
+82,17,C(=Nc1ccc(-c2ccccc2)cc1)c1cccs1
+82,18,C(=Nc1ccc(-c2ccccc2)cc1)c1cccs1
+82,19,C(=Nc1ccc(-c2ccccc2)cc1)c1cccs1
+82,20,c1ccc(NC(=Nc2ccc(-c3ccccc3)cc2)c2cccnc2)cc1
+83,0,CCCCN(CCCC)C(=O)c1cnccc1Br
+83,1,CCCCN(CCC#N)C(=O)c1ccccn1
+83,2,CCCCN(CCC#N)C(=O)c1ccccn1
+83,3,CCCCN(CCC#N)C(=O)c1ccccn1
+83,4,CCCc1nnc(NC(=O)C2CC2C)s1
+83,5,CCCc1nnc(NC(=O)C2CC2C)s1
+83,6,CCCc1nnc(NC(=O)C2CC2C)s1
+83,7,CCCc1nnc(NC(=O)C2CC2)s1
+83,8,CCCc1nnc(NC(=O)C2CC2)s1
+83,9,CCN(CC)Cc1nccnc1OC(C)C
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CNC(=O)C1CC1
+83,13,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,14,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,15,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,16,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,17,Cc1nnc(CN(C)C(=O)c2cnccc2F)s1
+83,18,Cc1nnc(CN(C)C(=O)c2cnccc2F)s1
+83,19,Cc1nnc(CN(C)C(=O)c2cnccc2F)s1
+83,20,Cc1nnc(CN(C)C(=O)c2cncc(F)c2)s1
+84,0,CCOC(=O)NC(C)(Cc1ccc(Cl)cc1Cl)C(=O)OCC
+84,1,CCOC(=O)NC(C)(Cc1ccc(Cl)cc1Cl)C(=O)OCC
+84,2,CCOC(=O)NC(C)(Cc1ccc(Cl)cc1Cl)C(=O)OCC
+84,3,CCOC(=O)NC(C)(Cc1ccc(Cl)cc1Cl)C(=O)OCC
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1cc(Cl)ccc1CC(=O)O
+84,14,CCS(=O)(=O)Nc1cc(Cl)ccc1CC(=O)O
+84,15,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,16,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,17,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,18,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,19,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,20,Cc1nn(C)c(C)c1C(O)c1ccc(Cl)cc1
+85,0,O=C(O)c1cc2cc(-c3[nH]c4ncccc4c3Br)ccc2o1
+85,1,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2ccccc12
+85,2,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2ccccc12
+85,3,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2ccccc12
+85,4,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2ccccc12
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,14,COc1ccc2c(c1)C(=NNc1nc(-c3ccccn3)cs1)CC1(CCCCCC1)O2
+85,15,COc1ccc2c(c1)C(c1c(O)ccc3ccccc13)=NC1NN=C(Cl)C1N2
+85,16,COc1ccc2c(c1)C(c1ccco1)=NCc1nnc(C)n1-2
+85,17,COc1ccc2c(c1)C(c1ccco1)=NCc1nnc(C)n1-2
+85,18,COc1ccc2c(c1)C(c1ccco1)=NCc1nnc(C)n1-2
+85,19,COc1ccc2c(c1)C(c1ccco1)=NCc1nnc(C)n1-2
+85,20,COc1ccc2c(c1)C(c1ccco1)=NCc1nnc(C)n1-2
+86,0,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2Cc1ccc(C)cc1
+86,1,COc1ccccc1S(=O)(=O)N1CCC2(CCCCN2)C(C)(C)C1Cc1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1CCC2(CCCCN2)C(C)(C)C1Cc1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1CCC2(CCCCN2)C(C)(C)C1Cc1ccc(C)cc1
+86,4,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2Cc1ccc(F)cc1
+86,5,COc1ccccc1S(=O)(=O)N1CCc2ccccc2C1C(=O)c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1CCc2ccccc2C1c1ccc(C(=O)O)cc1
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,13,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,14,CC1CC(C(=O)O)N2C(=O)C(C=NNc3ccc(F)cc3)C2C1
+86,15,CC1CC(c2ccc(OC(F)(F)F)cc2)N2C(=O)C(C(=O)O)C2C1
+86,16,Cc1nc2ccc(F)cn2c1C(=O)Oc1ccc(-c2ccccc2)cc1
+86,17,Cc1nc2ccc(F)cn2c1C(=O)Oc1ccc(-c2ccccc2)cc1
+86,18,Cc1nc2ccc(F)cn2c1C(=O)Oc1ccc(-c2ccccc2)cc1
+86,19,Cc1ccc(OC(=O)c2c(C)nc3ccccn23)c2c1CCC2
+86,20,Cc1nc2cc(-c3ccccc3)ccn2c1C(=O)Oc1ccc(F)cc1
+87,0,COCCN(CCC(=O)NNC(=O)c1ccccc1)Cc1ccc([N+](=O)[O-])cc1
+87,1,COCc1nnc(NC(=O)CCC(=O)O)s1
+87,2,COCc1nnc(NC(=O)CC(C)=NNC(N)=S)s1
+87,3,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,4,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,5,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,6,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,7,COc1c(NC(=O)CC[N+](=O)[O-])c(OC)c2occc2c1C=NNC(N)=S
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1N=C(S)NCCCN(C)C
+87,14,COc1ccccc1N=C(S)NCCCN(C)C
+87,15,COc1ccc2ccccc2c1N=C(S)NCCCN(C)C
+87,16,COc1ccc2ccccc2c1N=C(S)NCCCN(C)C
+87,17,COc1ccc2ccccc2c1N=C(S)NCCCN(C)C
+87,18,COc1ccccc1N=C(S)NCC(C)(C)N(C)C
+87,19,COc1cccc(N=C(CN(C)C)C(C)=NNC(N)=S)c1
+87,20,COc1cccc(N=C(CN(C)C)C(C)=NNC(N)=S)c1
+88,0,O=C(O)CCCCCNC(=O)CN1C(=O)CSc2ccc(C(=O)O)cc21
+88,1,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCCCC(=O)N1CCc2ccccc2C1
+88,2,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCCCC(=O)N1CCc2ccccc2C1
+88,3,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCC(=O)N1CCC(Cc2ccccc2)CC1
+88,4,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCC(=O)N1CCC(Cc2ccccc2)CC1
+88,5,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCC(=O)N1CCC(c2ccccc2)CC1
+88,6,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OC(F)(F)F)cc1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1
+88,14,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1
+88,15,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCC3CC3c3ccccc3)cc2)C1
+88,16,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C#CC3(O)CCC(F)(F)CC3)cc2)C1
+88,17,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C#CC3(O)CCC(F)(F)CC3)cc2)C1
+88,18,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C#CC3(O)CCC(F)(F)CC3)cc2)C1
+88,19,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C#CC3(O)CCCCC3)cc2)C1
+88,20,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C#CC3(O)CCCCC3)cc2)C1
+89,0,O=C1CNC(=S)N1CCc1ccccc1O
+89,1,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,2,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,3,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,4,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,5,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,6,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,7,O=C1CNC(=S)N1Cc1ccccc1F
+89,8,O=C1CNC(=S)N1Cc1ccccc1F
+89,9,O=C1CNC(=S)N1Cc1ccccc1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,13,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,14,O=c1[nH]c2c(O)cccc2n1Cc1ccccc1Cl
+89,15,O=c1[nH]c2c(O)cccc2n1Cc1ccccc1Cl
+89,16,O=c1[nH]c2c(O)cccc2n1Cc1ccccc1Cl
+89,17,O=c1[nH]c2nc(O)nc(O)c2n1Cc1ccccc1F
+89,18,O=c1[nH]c2nc(O)nc(O)c2n1Cc1ccccc1F
+89,19,O=C1NCCN1C(c1ccc(Cl)cc1)c1ccccc1F
+89,20,O=C1NCCN1C(c1ccc(Cl)cc1)c1ccccc1F
+90,0,COc1ccc(OC(=O)C(C)Oc2ccc(Cl)cc2)cc1
+90,1,COc1ccc(OC(=O)C(C)Oc2ccc(Cl)cc2)cc1
+90,2,COc1ccc(OC(=O)C(C)Oc2ccc(Cl)cc2)cc1
+90,3,COc1ccc(OC(=O)C(C)Oc2ccc(Cl)cc2)cc1
+90,4,COc1ccc(OC(=O)C(C)Oc2ccc(Cl)cc2)cc1
+90,5,COc1ccc(OC(=O)C(C)Oc2ccc(Cl)cc2)cc1
+90,6,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,7,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,8,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
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+90,15,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
+90,16,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
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+90,20,COc1ccc2c(c1)C(OC(=O)c1ccc(O)cc1)C1(C=C(O)C=CC1)N2
+91,0,O=P(O)(O)C(F)(F)CCC1Oc2ccccc2C(OCC(O)COc2ccc(C(F)(F)F)cc2)C1O
+91,1,O=P(O)(O)C(F)(F)CCC1Oc2ccccc2C(OCC(O)COc2ccc(C(F)(F)F)cc2)C1O
+91,2,O=P(O)(O)C(F)(F)CCC1Oc2ccccc2C(OCC(O)COc2ccc(Cl)c(Cl)c2)C1O
+91,3,O=P(O)(O)C(F)(F)CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+91,4,O=P(O)(O)C(F)(F)CC1OC(OC2C(CO)OC(OCC(O)C(O)C(O)C(O)CO)C(O)C2O)C(O)C(O)C1O
+91,5,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,8,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,13,N=C(N)c1ccc(C2=C(O)C(C(O)CP(=O)(O)O)C3C2=Nc2ccc(O)cc23)cc1
+91,14,N=C(N)c1ccc2cc(C(F)(F)P(=O)(O)OCC3OC(O)C(O)C(O)C3O)ccc2c1
+91,15,COc1cc(C2OCC(=C(C#CC(O)c3ccc(F)cc3)SC)C(=O)C2(O)CO)ccc1O
+91,16,COc1cc(C2OCC(=C(C#CC(O)c3ccc(F)cc3)SC)C(=O)C2(O)CO)ccc1O
+91,17,COc1cc(C2OCC(=C(C#CC(O)c3ccc(F)cc3)SC)C(=O)C2(O)CO)ccc1O
+91,18,CSC(C#Cc1ccc(F)c(F)c1)=C(C#N)P(=O)(OCCO)OCCOC(C)=O
+91,19,CSc1nc2c(c(C(O)(C#Cc3ccc(OC(F)(F)F)cc3)C(F)(F)F)n1)CCCC2
+91,20,CSc1nc2c(c(C(O)c3ccc(OC4CCOCC4)c(F)c3)n1)CC(C)C(C)(C)C2
+92,0,CCC(C)C(NC(=O)c1cccc(Cn2cncn2)c1)C(=O)NCc1cccc(C)c1
+92,1,CCC(C)C(NC(=O)c1cccc(Cn2cncn2)c1)C(=O)NCc1cccc(C)c1
+92,2,CCC(C)C(NC(=O)c1cccc(Cn2cncn2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
+92,3,CCC(C)C(NC(=O)c1cccc(Cn2cncn2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
+92,4,CCC(C)c1nn(Cc2cccc(C(=O)Nc3nccs3)c2)c(=O)n1-c1ccccc1
+92,5,CCC(C)c1nn(-c2cccc(C(=O)NCc3cscn3)c2)c(=O)n1-c1ccccc1
+92,6,CCC(C)c1nn(-c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)c(=O)n1-c1ccccc1
+92,7,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1Cc1ccccc1F
+92,8,CCC(C(=O)NCc1ccc2cnn(-c3ccccc3)c2c1)n1ccnc1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,14,CC(CNc1cc(-c2cccc(C(F)(F)F)c2)nc2ccnn12)n1cncn1
+92,15,CC(CNc1cc(-c2cccc(C(F)(F)F)c2)nc2ccnn12)n1cncn1
+92,16,CC(CNc1cc(-c2cccc(C(F)(F)F)c2)nc2ccnn12)n1cncn1
+92,17,CC(CNc1cc(-c2cccc(C(F)(F)F)c2)nc2ccnn12)n1cncn1
+92,18,CC(CNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccsc12)c1ccccc1
+92,19,CC(CNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccsc12)c1ccccc1
+92,20,CC(Cn1ncnc1-c1ccc2ccc3ccccc3c2c1)NC(=O)c1c(F)cccc1F
+93,0,O=c1cc(CN2CCN(Cc3ccccc3)CC2)oc(C(F)(F)F)c1-c1nc2ccccc2s1
+93,1,O=c1cc(CN2CCN(Cc3ccccc3)CC2)oc(C(F)(F)F)c1-c1nc2ccccc2s1
+93,2,O=C1N=C(CNCC2(N3CCOCC3)CCCCC2)CC(c2ccccc2)N1
+93,3,O=c1nc(NCCCN2CCCCC2)c2ccccc2n1Cc1ccccc1Cl
+93,4,O=c1nc(NCCCN2CCCCC2)c2ccccc2n1Cc1ccccc1Cl
+93,5,O=c1c2sccc2nc(NCc2cccnc2)n1CCc1c[nH]c2ccccc12
+93,6,O=c1[nH]c(N2CCOCC2)nc(CCNc2c3ccccc3nc3ccccc23)c1O
+93,7,O=c1[nH]c(N2CCOCC2)nc(CNCCc2c[nH]c3ccccc23)c1O
+93,8,O=c1[nH]c(N2CCOCC2)nc(CNCCc2c[nH]c3ccccc23)c1O
+93,9,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,13,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,14,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,15,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,16,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,17,Cn1cc(-c2ccnc(NC3CCNC3)n2)c2ccc(C#N)cc21
+93,18,Cn1cc(-c2ccnc(NC3CCNC3)n2)c2ccc(C#N)cc21
+93,19,Cn1cc(-c2ccnc(NC3CCNC3)n2)c2ccc(F)cc21
+93,20,CN(C)CCNc1nc(-c2cccs2)nc2c1ccn2C
+94,0,O=C(COCc1ccc(F)cc1)NC1CCCCC1
+94,1,O=C(COCc1ccc(F)cc1)NC1CCCCC1
+94,2,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,3,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,4,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,5,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,6,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,7,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,12,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,13,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,14,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,15,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,16,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+94,17,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+94,18,O=C(Cn1cc(O)cn1)Nc1ccc(F)cc1
+94,19,O=C(Cn1cc(O)cn1)Nc1ccc(F)cc1
+94,20,O=C(c1ccc(OC(F)(F)F)cc1)N1CCOCC1
+95,0,CNC(=O)CCNc1ccnc2ccccc12
+95,1,CNC(=O)CCNc1ccnc2ccccc12
+95,2,CNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1
+95,3,CNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1
+95,4,CNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1
+95,5,CNC(=O)CCn1cc(Br)cn1
+95,6,CNC(=O)CCn1cc(Br)cn1
+95,7,CNC(=O)CCn1cc(Br)cn1
+95,8,CNC(=O)CCn1cc(Br)cn1
+95,9,CNC(=O)CCn1cc(Br)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,12,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,13,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,14,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,15,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,16,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,17,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,18,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,19,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,20,CNC(=O)c1cc(Oc2ccccc2)ccn1
+96,0,CCOC1OC(C)OOC1(C)CS(=O)(=O)NCCc1cccc(OC)c1
+96,1,CCOC1OC(C)OOC1(C)CSCCCN1CCc2ccccc2C1
+96,2,CCOC1OC(C)OOC1(C)CSCC1CCCN1Cc1ccccc1
+96,3,CCOc1nc2ccccc2cc1CN(Cc1ccccc1)Cc1cccc(OC)c1
+96,4,CCOc1nc2ccccc2cc1CN(Cc1ccccc1)Cc1cccc(OC)c1
+96,5,CCOc1ncc(Oc2cccc(CCN3CCCCC3)c2)nc1C(=O)O
+96,6,CCOc1ncc(Oc2cccc(CCN3CCCCC3)c2)nc1-c1ccccc1
+96,7,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,8,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,9,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,12,CCOc1ccc2c(c1)C(NCc1nc(-c3ccccc3)no1)CCCO2
+96,13,CCOc1ccc2c(c1)C(NCc1nc(-c3ccccc3)no1)CCCO2
+96,14,CCOc1ccc2c(c1)C(NCc1ccc(C)o1)c1ccccc1CO2
+96,15,CCOc1ccc2c(c1)C(NCc1ccc(C)o1)c1ccccc1CO2
+96,16,CC1CCC(N(Cc2ccccc2C(F)(F)F)C2CCC(N3CCCC3)CC2)CC1
+96,17,CC1CCC(N(Cc2ccccc2C(F)(F)F)C2CCC(N3CCCC3)CC2)CC1
+96,18,CC1CCC(N(Cc2ccccc2C(F)(F)F)C2CCC(N3CCCC3)CC2)CC1
+96,19,CC1CCC(n2c(=S)n(Cc3ccccc3C(F)(F)F)c3ccccc32)CC1
+96,20,CC1CCC(n2c(=S)n(Cc3cccc(O)c3)c3ccccc32)CC1
+97,0,COc1cccc(CCC(C)(C(=O)O)C(C)C)c1
+97,1,COc1cccc(CCC(C)(C(=O)O)C(C)C)c1
+97,2,COc1cccc(CCC(C)(C(=O)O)C(C)C)c1
+97,3,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,4,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,5,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,6,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,7,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,8,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,9,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,11,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,12,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,13,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,14,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,15,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,16,COc1ccc(CC(c2cccnc2)c2ccc(Cl)c(Cl)c2)cc1
+97,17,COc1ccc(-c2cc(C(F)(F)F)nc(-c3cccnc3)n2)cc1
+97,18,COc1ccc(-c2cc(C(F)(F)F)nc(-c3cccnc3)n2)cc1
+97,19,COc1ccc(-c2cc(C(F)(F)F)nc(-c3cccnc3)n2)cc1
+97,20,COc1ccc(-c2cc(C(F)(F)F)nc(-c3cccnc3)n2)cc1
+98,0,CCOC(=O)CCCNCC(O)c1ccccc1OCc1ccccc1
+98,1,CCOC(=O)CCCNCC(O)(c1ccccc1)c1ccccc1
+98,2,CCOC(=O)CCNCCC(=O)OCC
+98,3,CCOC(=O)CCNCCC(=O)OCC
+98,4,CCOC(=O)CCNCCC(=O)OCC
+98,5,CCOC(=O)CCNCC(O)c1ccccc1-c1ccccc1
+98,6,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,7,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,8,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,9,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,10,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,11,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,12,CCN(CC)CCNCC(O)c1ccccc1O
+98,13,CCN(CC)CCNCC(O)c1ccccc1O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..205e1eb934c5793bf3f572f3d39b21fe27b48182
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_4.csv
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+44,4,O=C(NCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+44,6,O=C(NCCCc1ccccc1)Oc1ccccc1
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+52,4,CCCCCCCCCCNC(=O)c1ccc2sc3ccccc3c2c1C(=O)O
+52,5,CCCCCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,6,CCCCCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,7,CCCCCCCCCC(=O)Nc1cc2c(cc1C(=O)O)OCC(=O)N2
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+52,15,COc1cc(CCC(=O)Nc2ccccc2C(=O)NO)ccc1OCc1ccccc1
+52,16,COc1cc(CCC(=O)Nc2ccccc2C(=O)NO)ccc1OCc1ccccc1
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+53,2,CN(C)c1ccccc1C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
+53,3,CN(C)c1cccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)c1
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+53,19,CN(C(=O)c1ccc(Oc2ccnc(NS(C)(=O)=O)c2)cc1)C1CC1
+53,20,CN(C(=O)c1ccc(Oc2ccnc(NS(C)(=O)=O)c2)cc1)C1CC1
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+55,12,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
+55,13,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
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+55,16,CC1CCCC2(C1)CC(C)C(c1cnc(CN3CCN(C)CC3)n1Cc1ccccc1)OC21OC(C)(O)OOC1(C)O
+55,17,CC1CCCC2(C1)CC(C)C(c1cnc(CN3CCN(C)CC3)n1Cc1ccccc1)OC21OC(C)(O)OOC1(C)O
+55,18,CC1CCCC2(C1)CC(C)C(c1cnc(CN3CCN(C)CC3)n1Cc1ccccc1)OC21OC(C)(O)OOC1(C)O
+55,19,CC1CCCC2(C1)C1(COOC(C)(O)O1)C(C)C(C)(O)N(Cc1ccc[n+](CC(=O)Nc3ccccc3)c1)C21OC(C)(O)OOC1(C)C
+55,20,CC1CCCC2(C1)C1(COOC(C)(O)O1)C(C)C(C)(O)N(Cc1ccc[n+](CC(=O)Nc3ccccc3)c1)C21OC(C)(O)OOC1(C)C
+56,0,CC(C)(C)CC(NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CCl
+56,1,CC(C)(C)CC(NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
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+56,4,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)n1cccc1
+56,5,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)n1cccc1
+56,6,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)n1cccc1
+56,7,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)n1cccc1
+56,8,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)n1cccc1
+56,9,CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCSC1
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
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+56,13,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,14,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,15,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,16,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,17,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,18,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1nn[nH]n1)C(C)(C)C
+56,19,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
+56,20,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
+57,0,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,1,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,2,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,3,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,4,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,5,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,13,O=S(=O)(Cc1ccc(Cl)cc1)Cc1ccccn1
+57,14,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
+57,15,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
+57,16,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
+57,17,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
+57,18,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
+57,19,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
+57,20,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
+58,0,COC(=O)CCC(=O)c1c(O)cc(O)cc1O
+58,1,COC(=O)CCC(=O)Oc1cc2oc(C)cc(=O)c2cc1C
+58,2,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,3,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,13,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,14,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,15,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,16,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,17,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,18,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,19,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,20,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+59,0,COc1ccccc1NC(=S)Nc1ccc(C)cc1
+59,1,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,2,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,3,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,4,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,5,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,6,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,7,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,8,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,9,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1cccc(N(Cc2ccc(Cl)cc2)C(C)=O)c1
+59,12,COc1cccc(N(Cc2ccc(Cl)cc2)C(C)=O)c1
+59,13,COc1cccc(N(Cc2ccc(Cl)cc2)C(C)=O)c1
+59,14,COc1ccc(N(CC(C)=O)S(C)(=O)=O)cc1Cl
+59,15,COc1ccc(N(CC(N)=O)S(C)(=O)=O)cc1Cl
+59,16,COc1ccc(N(CC(N)=O)S(C)(=O)=O)cc1Cl
+59,17,Oc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
+59,18,Oc1ccc(NC(S)=Nc2ccc(Cl)cc2)cc1
+59,19,Oc1ccc(NC(S)=Nc2ccc(Cl)cc2)cc1
+59,20,Oc1ccc(NC(S)=Nc2ccc(Cl)cc2)cc1
+60,0,O=C(CCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,1,O=C(CCCCCCC(=O)NCCc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)NCCc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)NCc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCNCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,15,O=C(CCCCCCNCP(=O)(O)O)NO
+60,16,O=C(CCCCCNCC(O)COc1ccc(Cl)cc1)Nc1ccccc1
+60,17,O=C(CCCCCNCC(O)COc1ccc(Cl)cc1)Nc1ccccc1
+60,18,O=C(CCCCCNCC(O)COc1ccccc1)NO
+60,19,O=C(CCCCCNCC(O)COc1ccccc1)NO
+60,20,O=C(CCCCCNCC(O)COc1ccccc1)NO
+61,0,CNC(=O)CCCNC(=O)C12CCCCC1C1C(=O)C(C)=C3C4CCC5C(=O)CCC5(C)C4CCC3(C)C1CC2
+61,1,CNC(=O)CCCNC(=O)C12CCCCC1C1C(=O)C(C)=C3C4CCC5C(=O)CCC5(C)C4CCC3(C)C1CC2
+61,2,CNC(=O)CCCNC(=O)C12CCCCC1C1C(=O)C(C)=C3C4CCC5C(=O)CCC5(C)C4CCC3(C)C1CC2
+61,3,CNC(=O)CCCn1ccc2ccc(C(=O)NC3CCC(OC)CC3)cc21
+61,4,CNC(=O)CCCn1ccc2ccc(OC(=O)c3ccc(F)cc3F)cc21
+61,5,CNC(=O)CCCn1ccc2ccc(OC(=O)c3ccc(F)cc3F)cc21
+61,6,CNC(=O)CC1CCC(NC(=O)c2cccc(-c3cncc(N)n3)c2)CC1
+61,7,CNC(=O)CC1CCC(NC(=O)c2cccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)c2)CC1
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,12,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,13,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,14,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,15,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,16,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,17,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,18,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,19,O=C(NC1CCN(CCC2CCC(NC(=O)c3cc(F)ccc3F)CC2)CC1)c1cccc(F)c1
+61,20,O=C(NC1CCC(CNC(=O)c2cc3cc(F)ccc3[nH]2)CC1)c1cccc(F)c1
+62,0,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
+62,1,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
+62,2,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
+62,3,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
+62,4,O=C(O)C1CCCN(C(=O)NCCS(=O)(=O)c2ccccc2)C1
+62,5,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(c2cc(F)n[nH]2)C1
+62,6,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(c2cc(F)n[nH]2)C1
+62,7,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,14,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,15,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+62,16,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+62,17,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+62,18,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+62,19,O=C(Nc1ccc(F)cc1)NC1CCCCC1C(=O)NO
+62,20,O=C(Nc1ccc(F)cc1)NC1CCCCC1C(=O)NO
+63,0,CCCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,1,CCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,4,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,5,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,6,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,14,CCCCCC(=O)c1ccc(OCC(=O)O)cc1
+63,15,CCCCCC(=O)c1ccc(OCC(=O)O)cc1
+63,16,CCCCCC(=O)c1ccc(OCC(=O)O)cc1
+63,17,CCCCCC(=O)c1ccc(OC(F)(F)F)cc1
+63,18,CCCCCC(=O)c1ccc(OC(F)(F)F)cc1
+63,19,CCCCC(C)C(=O)Nc1ccc(OC)c(Cl)c1
+63,20,CCCCC(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
+64,0,CCC(C)(CC)C(=O)NCc1ccccc1
+64,1,CCC(C)(CC)C(=O)NCc1ccccc1
+64,2,CCC(C)(CC)C(=O)NCc1ccccc1
+64,3,CCC(C)(CC)C(=O)NCc1ccccc1
+64,4,CCC(C)C(C)CN
+64,5,CCC(C)C(C)CN
+64,6,CCC(C)C(C)(N)Cc1ccccc1
+64,7,CCC(C)C(C)(N)Cc1ccccc1
+64,8,CCC(C)C(C)(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCCC(=O)NCCc1ccccc1C
+65,1,CCCCCC(=O)NCCc1ccccc1C
+65,2,CCCCCC(=O)NCCc1ccccc1C
+65,3,CCCCCC(=O)NCCc1ccccc1C
+65,4,CCCCCC(=O)NCc1ccccc1C(C)=O
+65,5,CCCCCC(=O)NCc1ccccc1C(C)=O
+65,6,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+66,0,CCOc1ccccc1Nc1nc(-c2nnc(-c3ccccc3C)o2)nc2ccc(N(C)C(C)=O)cc12
+66,1,CCOc1ccccc1Nc1nc(-c2nnc(-c3ccccc3OC)o2)nc2ccc(C(=O)N(C)C)cc12
+66,2,CCOc1ccccc1Nc1nc(-c2nnc(-c3ccccc3OC)o2)nc2ccc(C(=O)N(C)C)cc12
+66,3,CCOc1ccccc1Nc1nc(-c2nnc(-c3ccccc3OC)o2)nc2ccc(C(=O)N(C)C)cc12
+66,4,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,12,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,13,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,14,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,15,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,16,CCOc1ccc2nc(NCC(O)Cn3nc(-c4ccccc4)c(C)cc3=O)sc2c1
+66,17,CCOc1ccc2nc(Nc3cc(N4CCCC4CO)nc(C)n3)sc2c1
+66,18,COc1ccc(Nc2c(NCC3(c4ccccc4)CCCN3CC3CC3)c(=O)c2=O)cc1
+66,19,COc1ccc(Nc2c(NCC3(c4ccccc4)CCCN3CC3CC3)c(=O)c2=O)cc1
+66,20,c1ccc(CN(CCn2nc3ccccc3n2)Cc2ccccc2-n2cncn2)cc1
+67,0,COCCCNC(=O)NCC(C)O
+67,1,COCCCNC(=O)NCCO
+67,2,COCCCNC(=O)NCCO
+67,3,COCCCNC(=O)NCCO
+67,4,COCCCNC(=O)NCCO
+67,5,COC(=O)CCNCC(O)COc1ccccc1
+67,6,COC(=O)CCNCC(O)COc1ccccc1
+67,7,COC(=O)CCNC(N)=NCCO
+67,8,COC(=O)CCNC(N)=NCCO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CNCC(O)COc1ccccc1
+67,19,COC(=O)CNCC(O)COc1ccccc1
+67,20,COC(=O)CNCC(O)COc1ccccc1
+68,0,CCC(CC)C(=O)Nc1cc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3[nH]2)ccn1
+68,1,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,2,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,3,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,4,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CC2)n1
+68,5,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CC2)n1
+68,6,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,8,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)CC1
+68,15,CCC(CC)c1cc2cc(Cl)ccc2n1CCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
+68,16,CCC(CC)c1cc2cc(Cl)ccc2n1CCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
+68,17,CCC(CC)c1cc2cc(OCCN3CCN(CCNC(=O)c4cccc(Cl)c4)CC3)ccc2[nH]1
+68,18,CCC(CC)c1cc2cc(OCCN3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
+68,19,CCC(CC)c1cc2cc(OCCN3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
+68,20,CCC(CC)c1cc2cc(OCCN3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
+69,0,CC(C)NC1=NC(=O)C(=Cc2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)S1
+69,1,CC(C)NC1=NC(=O)C(=Cc2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)S1
+69,2,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,3,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,4,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,5,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,6,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,7,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,13,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,14,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,15,COc1cc(NC(=S)NCCn2nc(C)c3ccccc32)c(Cl)cc1Cl
+69,16,COc1cc(NC(=S)NCCn2nc(C)c3ccccc32)ccc1Br
+69,17,COc1cc(NC(=S)NCCn2nc(C)c3ccccc32)ccc1Br
+69,18,COc1cc(NC(=S)Nc2nc3cc(CN4CCOCC4)ccc3s2)c(Cl)cc1Cl
+69,19,COc1cc(NC(=S)Nc2nc3cc(CN4CCOCC4)ccc3s2)c(Cl)cc1Cl
+69,20,COc1cc(NC(=S)Nc2nc3cc(CN4CCOCC4)ccc3s2)c(Cl)cc1Cl
+70,0,COCC(=O)Nc1cccc2ccccc12
+70,1,COc1cccc(NCP(=O)(O)O)c1OC
+70,2,COc1cccc(NCP(=O)(O)O)c1OC
+70,3,COc1cccc(NCP(=O)(O)O)c1OC
+70,4,COc1cccc(NCP(=O)(O)O)c1OC
+70,5,COc1cccc(NCP(=O)(O)O)c1OC
+70,6,COc1cccc(NCP(=O)(O)O)c1OC
+70,7,COc1cccc(NCP(=O)(O)O)c1OC
+70,8,COc1cccc(NCP(=O)(O)O)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,15,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,16,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,17,COc1cccc(NC(=N)NO)c1
+70,18,COc1cccc(NC(=N)NO)c1
+70,19,COc1ccc(NC(=N)NO)cc1
+70,20,COc1ccc(NC(=N)NO)cc1
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+72,0,COc1cc2occc2c(O)c1O
+72,1,O=C(O)c1ccccc1Cl
+72,2,O=C(O)c1ccccc1Cl
+72,3,O=C(O)c1ccccc1Br
+72,4,O=C(O)c1ccccc1Br
+72,5,O=C(O)c1ccccc1Br
+72,6,O=C(O)c1ccccc1Br
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,1,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,2,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,3,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,4,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,5,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,6,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,7,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,8,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,13,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,14,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,15,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,16,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,17,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,18,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,19,CC(NCC(C)(CNC1CCCC2(CCCCC2)C1)NC(=O)OCC1Cc2ccccc2C1)C(N)=O
+73,20,CC(CNC1CCCC2(CCCCC2)C1)(CNC(CO)C(F)(F)F)NC(=O)N1CCOCC1
+74,0,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,1,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,2,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,3,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,4,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,5,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,6,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,7,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,8,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,13,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+74,14,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+74,15,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,16,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,17,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,18,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,19,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,20,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,17,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,18,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,19,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,20,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+76,0,CNC(=O)CCCc1ccccc1
+76,1,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,2,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=C1SCCCS1)Cc1ccccc1
+76,19,C[N+]1(C)CCN(CCc2ccccc2)CC1
+76,20,C[N+]1(C)CCN(CCc2ccccc2)CC1
+77,0,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,1,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,2,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,3,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,4,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,5,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,6,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,7,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,8,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,16,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,17,O=C(COc1ccccc1Cl)NCCc1c[nH]cn1
+77,18,O=C(COc1ccccc1Cl)NCCc1c[nH]cn1
+77,19,O=C(COc1ccccc1Cl)NCCc1c[nH]cn1
+77,20,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+78,0,CC(C)(C)C(=O)NC1CCCCC1C(=O)O
+78,1,CC(C)(C)C(=O)NC1CCCCC1C(=O)O
+78,2,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,3,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,4,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,20,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+79,0,CCOC(=O)C(Cc1ccccc1)c1cc2ccccc2s1
+79,1,CCOC(=O)C(Cc1ccccc1)c1cc2ccccc2s1
+79,2,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,13,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,14,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,15,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,16,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,17,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,18,CC#CC(Cc1ccccc1)NC(=O)c1ccccn1
+79,19,CC#CC(Cc1ccccc1)NC(=O)c1ccc[nH]1
+79,20,Cc1cc(C(=O)C=Cc2ccccc2)c(C)o1
+80,0,COc1ccccc1OCCCC(=O)Nc1nnc(C)s1
+80,1,COc1ccccc1OCCCC(=O)Nc1nnc(C)s1
+80,2,COc1cc2ccc(=O)oc2cc1OCCC(=O)Nc1nnc(C)s1
+80,3,COc1cc2ccc(=O)oc2cc1OCCC(=O)Nc1nnc(C)s1
+80,4,COc1cc2nc(C(C)C)n(CCC(=O)O)c(=O)c2cc1OC
+80,5,COc1cccc(OC)c1C(=O)C=CC=Cc1ccccc1
+80,6,COc1cccc(OC)c1C(=O)C=CC=Cc1ccccc1
+80,7,COc1cccc(OC)c1C(=O)C=CC=Cc1ccccc1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C(N)Cc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=C(C(=O)NCc2cccs2)c2ccccc2)c1
+81,0,COCCNC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ccccc2)C3)cc1
+81,1,COCCNC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ccccc2)C3)cc1
+81,2,COCCNC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ccccc2)C3)cc1
+81,3,COCCNC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ccccc2)C3)cc1
+81,4,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,5,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,6,COCCNC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)nc2NCc2ccccc2)C1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3ccc(N(C)C)cc3)c3ccccc23)c1
+81,13,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,14,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,15,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,16,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,17,COc1ccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)cc1
+81,18,COc1ccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)cc1
+81,19,COc1ccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)cc1
+81,20,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)cc1
+82,0,COc1ccccc1-c1ccc(-c2ccsc2)cc1
+82,1,COc1ccccc1-c1ccc(-c2ccsc2)cc1
+82,2,COc1ccccc1-c1ccc(-c2ccsc2)cc1
+82,3,COc1ccccc1-c1ccc(-c2ccsc2)cc1
+82,4,COc1cccc(-c2ccc(-c3ccsc3)cc2)c1
+82,5,COc1cccc(-c2ccc(-c3ccsc3)cc2)c1
+82,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,7,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,CCN(CC)CCC(=O)N1c2ccccc2C=Cc2ncccc21
+83,1,CCN(CC)CCC(=O)N1c2ccccc2C=Cc2ncccc21
+83,2,CCN(CC)CCC(=O)N1c2ccccc2C=Cc2ncccc21
+83,3,CCN(CC)CCC(=O)N1c2ccccc2C=Cc2ncccc21
+83,4,CCN(CC)CCC(=O)N1c2ccccc2C=Cc2ncccc21
+83,5,CCN(CC)CCC(=O)N1c2ccccc2C=Cc2ncccc21
+83,6,CCN(CC)CCC(=O)N1c2ccccc2C=Cc2ncccc21
+83,7,CCN(CC)Cc1nccnc1Cl
+83,8,CCN(CC)Cc1nccnc1OC(C)C
+83,9,CCN(CC)Cc1nccnc1OC(C)C
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CNC(=O)C1CC1
+83,14,Cc1nonc1CNC(=O)C1CC1
+83,15,Cc1nonc1CNC(=O)C1CC1
+83,16,Cc1nonc1CNC(=O)C1CC1
+83,17,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,18,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,19,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,20,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+84,0,CCNC(=O)OCc1cccc(Cl)c1C
+84,1,CCNC(=O)OCc1cccc(Cl)c1C
+84,2,CCNC(=O)OCc1cccc(Cl)c1C
+84,3,CCNC(=O)OCc1cccc(Cl)c1C
+84,4,CCNC(=O)OCc1cccc(Cl)c1C
+84,5,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2)cc1C
+84,6,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2)cc1C
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+84,16,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+84,17,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+84,18,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+84,19,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+84,20,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+85,0,COc1cc2c(cc1OC)C1(CC(OC)C(O)C(c3cc4ccc(Br)cc4[nH]3)O1)OC2=O
+85,1,COc1cc2c(cc1OC)C1(CC(OC)C(O)C(c3cc4ccc(Br)cc4[nH]3)O1)OC2=O
+85,2,COc1cc2c(cc1OC)C1(CC(OC)C(O)C(c3cc4ccc(Br)cc4[nH]3)O1)OC2=O
+85,3,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,4,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,5,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,6,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,15,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,17,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,18,O=C1COCC2(CCCN(Cc3ccc(Br)o3)C2)C1
+85,19,O=C1COCC2(CCCN(Cc3ccc(Br)o3)C2)C1
+85,20,O=C1COCC2(CCCN(Cc3ccc(Br)o3)C2)C1
+86,0,CCSc1ccc2ccccc2c1C(=O)c1ccc(OC)c(OC)c1
+86,1,CCSc1ccc2ccccc2c1C(=O)c1ccc(OC)c(OC)c1
+86,2,CCSc1cc2[nH]c3ccccc3c(=O)c2cc1C(=O)c1ccc(OC)c(OC)c1
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+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,15,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,16,COc1ccc(C2CN(S(=O)(=O)c3ccccc3OC)CC2C(=O)O)cc1
+86,17,COc1ccc(C2CN(S(=O)(=O)c3ccccc3OC)CC2C(=O)O)cc1
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+87,1,COc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccccc1
+87,2,COc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccccc1
+87,3,COc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccccc1
+87,4,COc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CCC(=O)c1ccc(O)cc1
+87,6,COc1ccccc1NC(=S)NN=CCC(=O)c1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CCC(=O)c1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1cccc(NC(=S)NN=CC=Cc2ccccc2)c1
+87,13,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)cc1
+87,14,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)cc1
+87,15,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)cc1
+87,16,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)cc1
+87,17,O=C(NN=CC=Cc1ccccc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,18,O=C(NN=CC=C(NO)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
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+87,20,O=C(Nc1ccccc1)C(C=NNC(=O)c1ccc(Cl)cc1)=Cc1ccccc1
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+88,2,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(Cl)cc3)o2)c1
+88,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(Cl)cc3)o2)c1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,16,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc3c(-c4ccccc4)noc3c2)C1
+88,17,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc3c(-c4ccccc4)noc3c2)C1
+88,18,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc3c(-c4ccccc4)noc3c2)C1
+88,19,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc3c(-c4ccccc4)noc3c2)C1
+88,20,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(C2CCN(Cc3cc4ccccc4o3)CC2)C1
+89,0,O=C(NN=Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1
+89,1,O=C1NC(=S)NC1=Cc1cccc(C(F)(F)F)c1
+89,2,O=C1NC(=S)NC1=Cc1ccccc1C(F)(F)F
+89,3,O=C1NC(=S)NC1=Cc1ccccc1C(F)(F)F
+89,4,O=C1NC(=S)NC1=Cc1ccccc1C(F)(F)F
+89,5,O=C1NC(=S)NC1=Cc1ccccc1O
+89,6,O=C1NC(=S)NC1=Cc1ccccc1O
+89,7,O=C1NC(=S)NC1=Cc1ccccc1O
+89,8,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1ccccc1Cl
+89,12,O=C1NCCN1CC(O)c1ccccc1Cl
+89,13,O=C1NCCN1CC(O)c1ccccc1Cl
+89,14,O=C1NCCN1CC(O)c1ccccc1Cl
+89,15,O=C1NCCN1CC(O)c1ccccc1F
+89,16,O=C1NCCN1CC(O)c1c(F)cccc1Cl
+89,17,O=C1NCCN1CC(O)c1c(F)cccc1Cl
+89,18,O=C1NCCN1CC(O)c1c(F)cccc1Cl
+89,19,O=C1NCCN1CC(O)c1c(F)cccc1Cl
+89,20,O=C1NCCN1CC(O)c1c(F)c(Cl)c(Cl)c(Cl)c1Cl
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+90,1,COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])c(O)c1
+90,2,COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])c(O)c1
+90,3,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
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+90,5,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
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+90,7,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,8,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,9,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
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+90,16,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,17,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,18,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
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+90,20,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+91,0,N=C(N)c1cc(C#CC(O)C2OC(O)(C(=O)O)CC(O)C2O)c(F)cc1F
+91,1,N=C(N)c1cc(C#CC(O)C2OC(O)(C(=O)O)CC(O)C2O)c(F)cc1F
+91,2,N=C(N)c1cc(C#CC(O)c2cc(O)c3cc(F)ccc3c2)ccc1O
+91,3,N=C(N)c1cc(C#CC(O)c2cc(O)c3cc(F)ccc3c2)ccc1O
+91,4,N=C(N)c1cc(C#CC(O)c2cc(O)c3cc(F)ccc3c2)ccc1O
+91,5,N=C(N)c1ccc(C#Cc2cnc(Oc3ccc(F)c(F)c3)nc2)cc1
+91,6,N=C(N)c1ccc(C#Cc2cnc(Oc3ccc(F)c(F)c3)nc2)cc1
+91,7,N=C(N)c1ccc(C#Cc2cnc(Oc3ccc(F)c(F)c3)nc2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(O)C(C(O)CP(=O)(O)O)C3C2=Nc2ccc(O)cc23)cc1
+91,14,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,15,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,16,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,17,CS(=O)(=O)c1cc(C#CP(O)(O)=S)ccc1COC1OC(CO)C(O)C(O)C1O
+91,18,CS(=O)(=O)c1cc(C#CP(O)(O)=S)ccc1COC1OC(CO)C(O)C(O)C1O
+91,19,CS(=O)(=O)c1cc(C#CP(O)(=S)OC2C(CO)OC(O)C(O)C2O)ccc1O
+91,20,CS(=O)(=O)c1cc(C#CP(O)(=S)OC2C(CO)OC(O)C(O)C2O)ccc1O
+92,0,CCC(C)C(NC(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1)C(=O)O
+92,1,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1Cc1ccc(F)cc1
+92,2,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1Cc1ccc(F)cc1
+92,3,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1Cc1ccc(F)cc1
+92,4,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1-c1ccccc1
+92,5,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,6,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,7,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,8,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,14,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,15,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc4ccccc4c3)c2)n[nH]c1=S
+92,16,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc4ccccc4c3)c2)n[nH]c1=S
+92,17,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc4ccccc4c3)c2)n[nH]c1=S
+92,18,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc4ccccc4c3)c2)n[nH]c1=S
+92,19,CC(C)c1cccc(Nc2ncnc3c2cnn3CC(C)c2ccccc2)c1
+92,20,CC(C)c1cccc(Nc2ncnc3c2cnn3CC(C)c2ccccc2)c1
+93,0,Cn1c(CN(Cc2ccccc2)Cc2ccccn2)nc2cc(C(=O)Nc3cnccn3)ccc21
+93,1,Cn1c(CN(Cc2ccccc2)Cc2ccccn2)nc2cc(C(=O)Nc3cnccn3)ccc21
+93,2,Cn1c(CN(Cc2ccccc2)Cc2ccccn2)nc2cc(C(=O)Nc3cnccn3)ccc21
+93,3,Cn1c(CN(Cc2ccccc2)Cc2ccccn2)nc2cc(C(=O)NC3CCCC3)ccc21
+93,4,O=c1[nH]c(N2CCOCC2)nc(CCNc2c3ccccc3nc3ccccc23)c1O
+93,5,O=c1[nH]c(N2CCOCC2)nc(CCNc2c3ccccc3nc3ccccc23)c1O
+93,6,O=c1[nH]c(N2CCOCC2)nc(CNCc2ccccn2)c1Cc1ccccc1
+93,7,O=c1[nH]c(N2CCOCC2)nc(CNCc2ccccn2)c1Cc1ccccc1
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,13,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,14,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,15,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,16,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,17,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,18,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,19,O=c1cc(N2CCC(CNc3ncccn3)C2)nc2c(C(F)(F)F)cccn12
+93,20,O=c1c(N2CCC(NCC(F)(F)F)C2)nc(-c2ccccc2)cn1Cc1ccccc1
+94,0,O=C(COc1cccc(F)c1)Nc1ccc(C(F)(F)F)cc1
+94,1,O=C(COc1cccc(F)c1)Nc1ccc(Cl)cc1
+94,2,O=C(COc1cccc(F)c1)Nc1ccc(Cl)cc1
+94,3,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,4,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,5,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,6,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,8,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,14,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,15,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,16,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,17,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,18,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,19,O=C(COc1ccc2c(c1)OCO2)NC1CC1
+94,20,O=C(COc1ccc2c(c1)OCO2)NC1CC1
+95,0,CNC(=O)CCn1cc2ccccc2n1
+95,1,CNC(=O)CCn1cc2ccccc2n1
+95,2,CNC(=O)CCn1cc2ccccc2n1
+95,3,CNC(=O)CCn1cc2ccccc2n1
+95,4,CNC(=O)CCn1cc2ccccc2n1
+95,5,CNC(=O)CCn1cc2ccccc2n1
+95,6,CNC(=O)CCn1cc2ccccc2n1
+95,7,CNC(=O)CCn1cc2ccccc2n1
+95,8,CNC(=O)CCn1cc2ccccc2n1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,15,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,16,CNC(=O)c1ccc(Oc2ccccc2)cn1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..c5a1657828e6354313b4fdb6f39888a7eb987c85
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_5.csv
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+27,13,CCCc1noc(-c2ccc(C(=O)N(C)Cc3ccccn3)cc2)n1
+27,14,CCOC(=O)Cc1ncc2c(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
+27,15,CCOC(=O)c1cncc(-c2ccnc(Nc3ccc(C(C)(C)C)cc3)n2)c1
+27,16,CC(C)(C)c1noc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1
+27,17,CC(C)(C)c1noc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1
+27,18,CN(C)C(C(=O)Nc1ccc(-c2nc(C(C)(C)C)no2)cc1)c1ccc(Cl)cc1
+27,19,CN(C)C(C(=O)Nc1ccc(-c2nc(C(C)(C)C)no2)cc1)c1ccc(Cl)cc1
+27,20,CN(C)C(C(=O)Nc1ccc(-c2nc(C(C)(C)C)no2)cc1)c1ccc(Cl)cc1
+28,0,CCOc1ccc(OC(=O)N=C(N)N)cc1
+28,1,CCOC(Oc1ccccc1Br)C(=O)Nc1ccccc1
+28,2,CCOC(Oc1ccccc1Br)C(=O)Nc1ccccc1
+28,3,CCOC(Oc1c(Br)cc(Br)c(Br)c1Br)C(=O)O
+28,4,CCOC(=O)Nc1nn2c(=O)c3ccccc3nc2s1
+28,5,CCOC(=O)Nc1nn2c(=O)c3ccccc3nc2s1
+28,6,CCOC(=O)N=Nc1ccccc1S(=O)(=O)O
+28,7,CCOC(=O)N=NC(=NNc1ccccc1)c1ccccc1
+28,8,CCOC(=O)N(C(=O)c1ccccc1Br)C1CCCCC1
+28,9,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,10,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,11,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,12,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,13,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,14,CCOC(=O)N(C(=O)OCC)c1c2ccoc2cc2c1sc1ccccc12
+28,15,CC(O)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1[N+](=O)[O-]
+28,16,CC(O)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1[N+](=O)[O-]
+28,17,CC(O)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1NC(=O)c1ccccc1
+28,18,CC(O)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1NC(=O)c1ccccc1
+28,19,CC(O)C(=O)NC(=C(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1OCc1ccccc1
+28,20,COC(=O)N(C(=O)OC)C(=Cc1ccccc1OC(C)=O)C(=O)Nc1ccc(C)cc1
+29,0,CCOc1cccc2c1CCNC2=O
+29,1,CCOc1cccc2c1CCNC2=O
+29,2,COc1cc2c(c(OC)c1)C(=O)NCC2
+29,3,COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
+29,4,COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
+29,5,COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
+29,6,COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
+29,7,COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
+29,8,COc1cc(OC)c2c(=O)[nH]c3ccccc3c2c1
+29,9,COc1cc2c(=O)[nH]c3ccccc3c2cc1OC
+29,10,COc1cc2c(=O)[nH]c3ccc4c(c3c2cc1OC)OCO4
+29,11,COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
+29,12,COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
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+29,16,COC(=O)C1CCN(S(=O)(=O)c2ccc(N)cc2)CC1
+29,17,COC(=O)C1CCN(S(=O)(=O)c2ccc(N)cc2)CC1
+29,18,COC(=O)C1c2cc(OC)ccc2N(S(=O)(=O)c2ccc(N)cc2)CC1c1ccccc1
+29,19,COC(=O)C1CCN(S(=O)(=O)c2ccc(N)cc2)CC1C(=O)OC
+29,20,COC(=O)C1Cc2cc(N=Nc3ccc(O)cc3)ccc2NC1=O
+30,0,CCCCC(C)NC(=O)c1ccccc1
+30,1,CC(C)(C)C(NC(=O)c1ccccc1)C(=O)O
+30,2,CC(C)(C)C(NC(=O)c1ccccc1)C(=O)O
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+30,4,CC(C)(C)C(NC(=O)c1ccccc1)C(=O)O
+30,5,CC(C)(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)O
+30,6,CC(C)(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)O
+30,7,CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
+30,8,CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
+30,9,CC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
+30,10,CC(C)(C)C(=O)NC(=S)NCc1ccccc1
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+31,0,OCCNCc1ccccc1
+31,1,OCCNCc1ccccc1
+31,2,OCCNCc1ccccc1
+31,3,C=CCNCCOCP(=O)(O)O
+31,4,C=CCNCCOCP(=O)(O)O
+31,5,C=CCNCCOCP(=O)(O)O
+31,6,C=CCNCCOCP(=O)(O)O
+31,7,C=CCNCCOCP(=O)(O)O
+31,8,C=CCNCCOCP(=O)(O)O
+31,9,C=CCNC(=S)NCc1ccco1
+31,10,C=CCNC(=S)NCc1ccco1
+31,11,C=CCNC(=S)NCCSc1ccccc1
+31,12,COc1cccc(CN=C(N)N)c1OC
+31,13,COc1cccc(CNCCO)c1OC
+31,14,COc1cccc(CNCCO)c1OC
+31,15,O=C(NCCSCc1ccccc1)C(O)c1ccccc1
+31,16,CNCCC(O)COCP(=O)(O)O
+31,17,CNCCC(O)COCP(=O)(O)O
+31,18,CNC(=O)CCN=C(S)NCc1ccco1
+31,19,CNC(=O)CCN=C(S)NCc1ccco1
+31,20,CNC(=O)CCNC(=O)OCc1ccccc1
+32,0,Fc1ccccc1Oc1ccsc1
+32,1,Fc1ccccc1OC(F)F
+32,2,O=[N+]([O-])C1=CC=CC(O)C1
+32,3,O=[N+]([O-])C1=CC=CC(O)C1
+32,4,O=[N+]([O-])c1ccccc1OC(F)F
+32,5,O=[N+]([O-])c1ccccc1OC(F)F
+32,6,O=[N+]([O-])c1ccccc1OC(F)F
+32,7,O=[N+]([O-])c1ccccc1OC(F)F
+32,8,O=[N+]([O-])c1ccccc1OC(F)F
+32,9,O=[N+]([O-])c1ccccc1OC(F)F
+32,10,O=[N+]([O-])c1ccccc1OC(F)F
+32,11,O=[N+]([O-])C(=C1NCCN1)C(F)(F)F
+32,12,O=[N+]([O-])C(=C1NCCN1)C(F)(F)F
+32,13,O=[N+]([O-])C(=C(O)c1cccs1)C(F)(F)F
+32,14,NS(=O)(=O)c1ccccc1OC(=O)c1cccs1
+32,15,NS(=O)(=O)OC(=Cc1cccs1)P(=O)(O)O
+32,16,NS(=O)(=O)OC(=Cc1cccs1)P(=O)(O)O
+32,17,NS(=O)(=O)OC(=Cc1cccs1)P(=O)(O)O
+32,18,NS(=O)(=O)OC(=Cc1cccs1)C(=O)O
+32,19,NS(=O)(=O)OC(=Cc1cccs1)C(=O)O
+32,20,NS(=O)(=O)OC(=Cc1cccs1)C(=O)O
+33,0,Cc1ccc2c(O)nccc2n1
+33,1,Cc1ccc2c(O)nccc2n1
+33,2,Cc1ccc2c(O)ncc(O)c2n1
+33,3,Cc1ccc2c(O)ncc(O)c2n1
+33,4,Cc1ccc2c(O)ncc(O)c2n1
+33,5,Cc1ccc2c(O)ncc(O)c2n1
+33,6,Cc1ccc2c(OC(C)C)nccc2n1
+33,7,Cc1ncccc1Oc1ncnc(O)c1C
+33,8,Cc1cnc2ccnc(OC(C)C)c2c1
+33,9,Cc1cnccc1Oc1ncnc(O)c1C(=O)O
+33,10,Cc1c(OC2CC(C)(C)CC3(CCCCC3)C2)nc(OC2CCC(O)CC23CCCC2(CCCCC2)C3)c(OC2CC3(CCCCC3)CCC2O)c1OC1CCC(F)CC1
+33,11,Cc1c(OC2CCCC3(CCCCC3)C2)nc(OC2CCC(O)(c3ccccc3)CC23CCCC2(CCCCC2)C3)c(OC2CC3(CCCCC3)CCC2O)c1OC1CCC(F)CC1
+33,12,Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc2ccnc(N(C)C(=O)OC(C)(C)C)c2c1OC1CC(O)(c2ccccc2)CCC12CCCC1(CCCCC1)C2
+33,13,Cc1c(OC2CCCCC23CCC(O)(CO)CC3)nc2ccnc(N(C)C(=O)OC(C)(C)C)c2c1OC1CC(O)(CO)CCC12CCCC1(CCC(C)(C)CC1)C2
+33,14,Cc1csc(-n2nc(C3(O)CCC3)cc2C)n1
+33,15,Cc1csc(-n2nc(C3(O)CCC(F)(F)CC3)cc2O)n1
+33,16,Cc1csc(-n2nc(C(=O)OC(C)C)cc2O)n1
+33,17,Cc1cc(O)n2nc(C(=O)NC3CCCCC34CCCCC4)c(Oc3cccc(O)c3)c2n1
+33,18,Cc1cc(O)n2nc(C(=O)NC3CCCCC34CCCCC4)c(Oc3cccc(OC(F)(F)F)c3)c2n1
+33,19,Cc1cc(O)n2nc(C(=O)NC3CCCCC34CCCCC4)c(NC(=O)c3cccc(OC(F)(F)F)c3)c2n1
+33,20,Cc1cc(O)n2nc(C(=O)NC3CCCCC34CCC(O)CC4)c(NC(=O)c3cccc(OC(F)(F)F)c3)c2n1
+34,0,O=C(NCC1CC1)C1CC(C(=O)N2CCCC2Cn2ccnc2)C1
+34,1,O=C(NCC1CC1)C1CC(C(=O)N2CCCC2Cn2ccnc2)C1
+34,2,O=C1CC2(CNCCOC2)CN1CCC1CCN(C(=O)C2CCC2)CC1
+34,3,CN(C)Cc1noc(CC2CCCC2N2CCN(C(=O)C3CCCC3)CC2)n1
+34,4,CN(C)Cc1noc(CCC(=O)NC2CC3CCC2C3)n1
+34,5,CN(C)Cc1noc(CCC(=O)NC2CC3CCC2C3)n1
+34,6,CN(C)C(=O)CC1CC2(CCN(C(=O)CCc3cccnc3)CC2)c2ccccc21
+34,7,CN(C)C(=O)CC1CC2(CCN(C(=O)CCc3ccsc3)CC2)c2ccccc21
+34,8,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2ccccn2)CC1
+34,9,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,10,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,11,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3c2CCO3)CC1
+34,13,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3c2CCO3)CC1
+34,14,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3c2CCO3)CC1
+34,15,CC1(C)C=CC2CC(C(=O)NCCCCC(OS(C)(=O)=O)C(=O)NCC(=O)O)C(C(=O)Nc3ccc(Br)cn3)C21
+34,16,CC1(C)C=CC2CC(C(=O)NCCCCC(OS(C)(=O)=O)C(=O)NCC(=O)O)C(C(=O)Nc3ccc(Br)cn3)C21
+34,17,CS(=O)(=O)OC(=O)CCC(=O)NCCCN1CCN(c2nccc3c2CCO3)CC1
+34,18,CS(=O)(=O)OC(=O)CCC(=O)NCCCN1CCN(c2nccc3c2CCO3)CC1
+34,19,CS(=O)(=O)OC(=O)C(CCCCN)NC(=O)C(Cc1c(SCC(NC(=O)CCC(NC(=O)C(N)CCCNC(=N)N)C(=O)O)C(=O)O)[nH]c2ccccc12)NC(=O)C1CCCC1
+34,20,NS(=O)(=O)OC(=O)CCCCCNC(=O)C1=NOC2(COCCN(CC(F)(F)F)C2)C1
+35,0,O=C(CCN1CC=C(c2ccccc2)CC1)N1CCN(c2nc3ccccc3s2)CC1
+35,1,O=C(CCN1CC=C(c2ccccc2Br)CC1)N1CCCCCCC1
+35,2,O=C(CCN1CC=C(c2ccccc2Br)CC1)N1CCCCCCC1
+35,3,O=C(CCN1CC=C(c2ccccc2Br)CC1)NCc1cccs1
+35,4,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)N1CCCC1
+35,5,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1cnccn1
+35,6,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1cnccn1
+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1cnccn1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)cc1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,12,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,13,O=C(Cc1ccccc1Br)NCCN1CCN(Cc2ccc3cn[nH]c3c2)CC1
+35,14,O=C(Cc1ccccc1Br)NCCN1CCN(Cc2ccc3cn[nH]c3c2)CC1
+35,15,O=C(Cc1ccccc1Br)NCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
+35,16,O=C(Cc1ccccc1Br)NCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
+35,17,CS(=O)(=O)CCC(NC(=O)c1cccc(NCc2cccc(-c3cccc(NC(=O)c4ccccc4)c3)n2)c1)C(=O)O
+35,18,CS(=O)(=O)CCC(=O)Nc1cccc(Cn2cnc3c(NCc4cccc(F)c4)ncnc32)c1
+35,19,CS(=O)(=O)CCC(=O)Nc1cccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3ccccc32)c1
+35,20,CS(=O)(=O)CCC(=O)Nc1cccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc3ccccc32)c1
+36,0,Clc1ccc(C2CC2)cc1Cl
+36,1,Clc1ccc(C2CC2)cc1Cl
+36,2,Clc1ccc(C2CC2)cc1Cl
+36,3,Clc1ccc(C2CC2)cc1Cl
+36,4,FC1CC1c1ccc(Br)cc1
+36,5,Cc1ccc(C2CC2Cl)cc1
+36,6,Cc1ccc(C2CC2Cl)cc1
+36,7,Cc1ccc(C=CC#N)cc1
+36,8,Cc1ccc(C=CC#N)cc1Cl
+36,9,Cc1ccc(C=CC#N)cc1Cl
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(C=CC#N)cc1F
+36,12,NCc1ccc(Cl)cc1Cl
+36,13,Nc1ccc(C=Cc2ccc(F)cc2F)cc1
+36,14,Nc1ccc(C=Cc2ccc(F)cc2F)cc1
+36,15,Nc1ccc(C=Cc2ccc(F)cc2F)cc1
+36,16,Nc1ccc(C=Cc2ccc(F)cc2F)cc1
+36,17,Nc1ccc(C(=O)COc2ccc(Cl)cc2Cl)cc1
+36,18,NC(Cc1ccc(Cl)cc1Cl)C(=O)O
+36,19,NC(Cc1ccc(Cl)cc1Cl)C(=O)O
+36,20,NC(Cc1ccc(Cl)cc1Cl)C(=O)O
+37,0,COc1cccc(-c2ccc(-c3cccnc3)cc2)c1
+37,1,COc1cccc(-c2ccc(C(C)=O)cc2)c1
+37,2,COc1cccc(C(c2ccccc2)c2ccsc2)c1
+37,3,COc1cccc(C(c2ccc(Cl)cc2)c2ccsc2)c1
+37,4,COc1cccc(C(c2ccc(Cl)cc2)c2cccs2)c1
+37,5,COc1cccc(C(c2ccc(Cl)cc2)c2cccs2)c1
+37,6,COc1cccc(C(c2ccc(Cl)cc2)(c2cccs2)C(C#N)C#N)c1
+37,7,COc1cccc(C(C)(C)c2csc3c2CCCC3)c1
+37,8,COc1cccc(C(C)(C)c2csc3c2CCCC3)c1
+37,9,COc1cccc(C(C)(C)c2csc(-c3ccccc3)c2)c1
+37,10,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,11,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,12,COC(=O)c1cccc(C(c2ccc(Cl)cc2)c2cccs2)c1
+37,13,COC(=O)c1cccc(C(C)(C)C)c1OC(=O)c1cccs1
+37,14,COC(=O)c1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,15,COC(=O)C(c1ccc(C)cc1)C(c1ccc(Cl)cc1)c1cccs1
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+37,17,COC(=O)C(c1ccc(C)cc1)C(c1ccc(Cl)cc1)c1ccc(Br)[nH]1
+37,18,COC(=O)C(c1ccc(C)cc1)C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])[nH]1
+37,19,COC(=O)C(c1ccc(C)cc1)C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])[nH]1
+37,20,COC(=O)C(c1ccc(C)cc1)C(c1ccc(Cl)cc1)c1[nH]c(C)c(C(C)=O)c1C
+38,0,N#Cc1c(N2CCCC2)nc2c(c1-c1ccccc1)CCC2
+38,1,COCCC1c2[nH]c3ccccc3c2CCN1C=O
+38,2,COCCn1c(=O)c(C#N)c(O)c2ccccc21
+38,3,COCCn1c(=O)c(C#N)c(O)c2ccccc21
+38,4,COCCSc1ncc(C=O)c(N)n1
+38,5,COCCSc1ncc(C=O)c(NC2CCCC2)n1
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+38,7,COCC1c2ccsc2CCN1CCCO
+38,8,COCC1c2ccsc2CCN1CCCO
+38,9,COCC1c2cc(C(=O)O)sc2CCN1CCCO
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+56,1,CCCCCC(c1ccccc1)n1cc(C(C)(O)c2cccnc2)nn1
+56,2,CC(C)(C)CCn1c(-c2ccco2)n[nH]c1=S
+56,3,CC(C)(C)CCn1c(-c2ccco2)n[nH]c1=S
+56,4,CC(C)(C)CCn1c(C(F)(F)F)nn(Cc2ccccc2)c1=O
+56,5,CC(C)NC(CC(C)(C)C)C(=O)NCc1ccc(Cl)cc1
+56,6,CC(C)NC(CC(C)(C)C)C(=O)NCc1ccc(Cl)cc1
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+57,1,O=C(Cc1ccccn1)Nc1ccccc1
+57,2,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,3,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,4,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,5,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,7,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(Cl)c1)Nc1nccc2[nH]ncc12
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+58,4,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,5,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,6,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,7,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,8,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,9,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+59,6,COc1cccc(-n2ncnc2C(F)(F)F)c1
+59,7,COc1cccc(NC(=S)n2ccnc2)c1OC
+59,8,COc1ccccc1N1CCN(C(C)=O)CC1
+59,9,COc1ccccc1N1CCN(C(C)=O)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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+59,14,O=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1
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+59,16,CN(C)c1cccc(NC(S)=Nc2ccc(Cl)cc2)c1
+59,17,CN(C)c1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
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+59,19,CN(C)c1cccc(NC(S)=Nc2ccc(C(F)(F)F)cc2)c1
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+60,1,OCCCCCCCCN=C=S
+60,2,O=C(CCCCCCP(=O)(O)O)NO
+60,3,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
+60,4,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
+60,5,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
+60,6,O=C(CCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
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+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,CNC(=O)C1CCCCC1C(=O)NCCNc1ccnc2cc(Cl)ccc12
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+61,13,CNC(=O)C1CCCCC1C(=O)NCCNc1ccnc2cc(Cl)ccc12
+61,14,CNC(=O)C(=O)NCC1CCC(CNC(=O)c2cc(F)ccc2NCC(=O)O)CC1
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+61,20,N=C(N)NC(=O)CC1CCC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)ccc21
+62,0,O=CNCc1n[nH]c2c1CCC2
+62,1,O=C(NCc1cn2ccccc2n1)c1ccc(F)cc1
+62,2,O=C(NCc1cn2ccccc2n1)c1ccc(F)cc1
+62,3,O=C(NCc1cn2ccccc2n1)c1ccc(Oc2ccccc2)cc1
+62,4,O=C(NCc1cn2ccccc2n1)c1ccc(Oc2ccccc2)cc1
+62,5,O=C(NCc1cn2ccccc2n1)Nc1ccc(F)cc1
+62,6,O=C(NCc1cn2ccccc2n1)Nc1ccc(Oc2ccccc2)cc1
+62,7,O=C(NCc1cn2ccccc2n1)Nc1ccc(OC(F)(F)F)cc1
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+62,9,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
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+69,9,COc1cc(NC(=S)NCCN2CCOCC2)ccc1C=Cc1nc2ccc(Cl)cc2s1
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+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,13,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CN(C)CCNC(=O)Cn1ncc2c(Nc3ccc(Cl)cc3)ncnc21
+69,16,CN(C)CCNC(=O)Cn1nc(-c2ccc(N3CCCC3=O)cc2)oc1=O
+69,17,CN(C)CCNC(=O)Cn1nc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)c(F)c2)oc1=O
+69,18,CN(C)C(=O)Nc1nc2ccc(Nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(C(F)(F)F)cc4)n3)cc2s1
+69,19,CN(C)C(=O)Nc1nc2ccc(Nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(C(=O)N5CCOCC5)cc4)n3)cc2s1
+69,20,CN(C)C(=O)Nc1nc2ccc(Nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(C(=O)N5CCOCC5)cc4)n3)cc2s1
+70,0,O=P(O)(O)C(NCCO)P(=O)(O)O
+70,1,O=P(O)(O)C(NCCO)P(=O)(O)O
+70,2,COc1ccccc1NCP(=O)(O)O
+70,3,COc1ccccc1NCP(=O)(O)O
+70,4,COc1ccccc1NCP(=O)(O)O
+70,5,COc1ccccc1NCP(=O)(O)O
+70,6,COc1ccccc1NCP(=O)(O)O
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1ccccc1NCP(=O)(O)O
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(NC(=S)Nc1cccc2ccccc12)c1ccc(F)cc1
+70,15,CN(C)CCNC(P(=O)(O)O)P(=O)(O)O
+70,16,CN(C)CCNC(P(=O)(O)O)P(=O)(O)O
+70,17,CN(C)CCNC(P(=O)(O)O)P(=O)(O)O
+70,18,CN(C)CCNC(P(=O)(O)O)P(=O)(O)O
+70,19,CN(C)CCNC(=O)Oc1ccc(OC(F)(F)F)cc1
+70,20,CN(C)CCNC(=O)Oc1ccc(OC(F)(F)F)cc1
+71,0,Cn1ccnc1-c1ccccc1
+71,1,Cn1ccnc1-c1ccccc1
+71,2,Cn1cc(-c2ccccc2)cc1Cl
+71,3,Cn1ccc(-c2ccc(Cl)cc2)c1
+71,4,Cn1ccc(-c2ccc(Cl)cc2)c1
+71,5,Cn1ccc(-c2ccc(Cl)cc2)c1
+71,6,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,7,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,8,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,17,Cn1c(=O)sc2c(=O)n(Cc3ccc(Cl)cc3)cnc21
+71,18,Cn1c(=O)sc2c(=O)n(Cc3ccc(Cl)cc3)cnc21
+71,19,Cn1c(=O)sc2c(=O)n(Cc3ccc(Cl)cc3)cnc21
+71,20,Cn1c(=O)sc2c(=O)n(Cc3ccc(Cl)cc3)c(-c3ccccc3)nc21
+72,0,N#Cc1ccccc1Cl
+72,1,N#Cc1ccccc1Cl
+72,2,N#Cc1ccccc1Cl
+72,3,N#Cc1ccccc1Br
+72,4,N#Cc1ccccc1Br
+72,5,N#Cc1ccccc1Br
+72,6,N#Cc1ccccc1Br
+72,7,COc1cc(O)c(Cl)cc1O
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Nc1ccccc1Cl)c1ccco1
+72,14,O=C(Nc1ccccc1Cl)c1ccco1
+72,15,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,16,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,17,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,18,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,19,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,20,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+73,0,CCCNc1cc(C)nc(N)n1
+73,1,CCCNc1cc(C)nc(N)n1
+73,2,CCCNC(Cn1ccnc1)C(F)(F)F
+73,3,CCCN(Cc1cccnc1)C(=O)NC1CCCC1
+73,4,CCCN(Cc1cnccn1)C(=O)Nc1cccnc1
+73,5,CCCN(CCN(C)C)C(=O)c1cnccn1
+73,6,CCCN(CCN(C)C)C(=O)c1cnccn1
+73,7,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,8,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,9,CCC(NCC(N)C(C)C)C1CCCCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,12,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,13,CC(CNC(=O)OC(C)(C)C)NCC(C)(C)c1ccccn1
+73,14,CC(CNC(=O)OC(C)(C)C)NCC(c1cccnc1)N1CCOCC1
+73,15,CC(CO)NC(=O)NCC(c1cccnc1)N1CCOCC1
+73,16,CC(CO)NC(=O)NCC(c1cccnc1)N1CCOCC1
+73,17,CC(=O)NCC(N)C(=O)NC(CC(N)=O)C(=O)O
+73,18,CC(=O)NCC(N)C(=O)NC(CC(N)=O)C(=O)O
+73,19,CC(=O)NC(CO)C(=O)NC(CC(N)=O)C(N)=O
+73,20,CC(=O)NC(CO)C(=O)NC(CC(N)=O)C(N)=O
+74,0,CNc1nc(C2CCCN2Cc2cccs2)cs1
+74,1,CN1CCCCC1Cn1cnc2ccccc2c1=O
+74,2,CN1CCCCC1Cn1cnc2ccccc2c1=O
+74,3,CN1CCc2ccccc2C1Cn1cnc2ccccc2c1=O
+74,4,CN1CCN(Cc2cc3c(C(=O)O)cccc3s2)CC1
+74,5,CN1CCN(Cc2cc3c(C(=O)O)cccc3s2)CC1
+74,6,CN1CCN(Cc2cc3c(C(=O)O)cccc3s2)CC1
+74,7,CN1CCN(Cc2cc3c(C(=O)O)cccc3s2)CC1
+74,8,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1C2CCC1C(=O)N(CCCNc1c3ccccc3nc3ccccc13)C2
+74,12,CN1C2CCC1C(=O)N(CCCNc1c3ccccc3nc3ccccc13)C2
+74,13,Cn1c(=O)n(C)c2cc(C=CC(=O)N3CCc4ccccc4C3)ccc21
+74,14,Cn1c(=O)n(C)c2cc(CNC(=O)c3cc4ccccc4o3)ccc21
+74,15,Cn1c(=O)n(C)c2cc(C(=O)NCC3COc4ccccc4O3)ccc21
+74,16,Cn1c(=O)n(C)c2cc(C(=O)NCCN3CCc4ccccc4C3)ccc21
+74,17,Cn1c(=O)n(C)c2cc(C(=O)NCCN3CCc4ccccc4C3)ccc21
+74,18,CN1C(=O)NC(=O)C1=Cc1cccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)c1
+74,19,CN(C)S(=O)(=O)c1cccc(C(=O)NCCN2c3ccccc3Sc3ccccc32)c1
+74,20,NC(=O)NN=Cc1cccc(NC(=O)c2oc3ccc(C(F)(F)F)cc3c2-c2ccccc2)c1
+75,0,COc1ccccc1I
+75,1,COc1ccccc1I
+75,2,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+75,3,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+75,4,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,5,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,6,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,7,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,8,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CN(C)C=C[N+](=O)[O-]
+75,14,CN(C)C=C[N+](=O)[O-]
+75,15,CN(C)C=C[N+](=O)[O-]
+75,16,CN(C)C=C[N+](=O)[O-]
+75,17,CN(C)S(=O)(=O)NC(=O)c1c(F)cccc1F
+75,18,CN(C)S(=O)(=O)NC(=O)c1c(F)cccc1F
+75,19,CN(C)S(=O)(=O)NC(=O)c1c(F)cccc1F
+75,20,CN(C)S(=O)(=O)NC(=O)c1c(F)cccc1F
+76,0,c1ccc(CC2SCCCS2)cc1
+76,1,c1ccc(CC2SCCCS2)cc1
+76,2,C1=C(CC2SCCCS2)CCCC1
+76,3,O=C1C=CC(=O)C(c2ccccc2)=C1Cc1ccccc1
+76,4,O=c1oc2ccccc2cc1Cc1ccccc1
+76,5,O=c1oc2ccccc2cc1Cc1ccccc1
+76,6,O=c1oc2ccccc2cc1Cc1ccccc1
+76,7,O=c1oc2ccccc2cc1Cc1ccccc1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,CN1C(=C2SCCCS2)CSC1CCc1ccccc1
+76,15,CN(CCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,16,CN(CCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,17,CN(CCCc1ccccc1)C1CSC(C)(C)O1
+76,18,CN(CCCc1ccccc1)C(=S)NCCc1ccccc1
+76,19,CN(CC=Cc1ccccc1)C(=O)CCC(=O)O
+76,20,CN(CC=Cc1ccccc1)C(=O)CCC(=O)O
+77,0,COc1ccc(CCn2ccnc2)cc1OC
+77,1,COc1ccc(CCn2ccnc2)cc1OC
+77,2,COc1ccc(CCn2ccnc2C)cc1OC
+77,3,COc1ccc(CCn2ccnc2C)cc1OC
+77,4,COc1ccc(CCN2CCN(C)CC2)cc1OC
+77,5,O=C(NCCc1ccccc1Cl)c1ccco1
+77,6,O=C(NCCc1ccccc1Cl)c1ccco1
+77,7,O=C(NCCc1ccccc1Cl)c1occc1-c1ccccc1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,13,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,14,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,15,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,16,O=C(NCCC(O)c1ccccc1Cl)c1ccc(-c2ccccc2Cl)s1
+77,17,O=C(NCCC(O)c1ccccc1Cl)c1ccc(-c2ccccc2Cl)s1
+77,18,CN(C)CCCOC(=O)c1c(Sc2ccccc2Cl)cccc1C(C)(C)C
+77,19,CN(C)CCCOC(=O)c1c(Sc2ccccc2Cl)cccc1C(C)(C)C
+77,20,CN(C)CCCN(C)Cc1ccc(-c2c(O)cccc2C(C)(C)C)o1
+78,0,CCCCC(O)(c1ccncc1)c1ccc(F)cc1
+78,1,CCCCC(O)(c1ccc(F)cc1)C1CCCCC1
+78,2,CCCCC(=O)NC1CCCCC1C
+78,3,CC(C)(C)CN1CC(=O)c2ccccc2C1
+78,4,CC(C)(C)CN1CCCC(=O)C1=O
+78,5,CC(C)(C)CN1CCc2ccc(O)cc2C1=O
+78,6,CC(C)(C)CNC(=O)c1cc(-c2ccc(F)cc2)co1
+78,7,CC(C)(C)CNC(=O)c1cc(-c2ccc(F)cc2)co1
+78,8,CC(C)(C)NC(=O)C1CCc2ccc(O)cc2C1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,13,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,14,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N1CCC(O)CC1
+78,15,CC(C)(C)NC(=O)C(C1CCCCC1)N(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
+78,16,CC(C)(C(=O)NCc1ccco1)C(O)c1ccc(-c2ccc(F)cc2)cc1
+78,17,CC(C)(C(=O)NCC1(O)CCCCC1)c1ccc(-c2ccc(F)cc2)cc1
+78,18,CC(C)(C(=O)NCC1(O)CCCCC1)c1ccc(-c2ccc(F)cc2)cc1
+78,19,CC(C)(C(=O)NCC1(O)CCCCC1)c1ccc(-c2ccc(F)cc2)cc1
+78,20,CC(C)(C(=O)NCC1(O)CCCCC1)c1ccc(-c2ccc(F)c(F)c2)cc1
+79,0,C(#Cc1ccccc1)c1ccccc1
+79,1,C(#Cc1ccccc1)c1ccccc1
+79,2,CCOc1cc(Cc2nccs2)ccc1C
+79,3,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,4,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,5,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,6,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,7,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CC(C)=CCc1oc2ccccc2c1-c1ccccc1
+79,13,CC(C)=CCc1oc2ccccc2c1-c1ccccc1
+79,14,CC(C)=CC(=O)c1sc2ccccc2c1C
+79,15,CC(C)=CC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,16,CC(C)S(=O)(=O)Cc1csc(-c2ccccc2)n1
+79,17,CC(C)S(=O)(=O)CC(=O)NCc1csc(-c2ccccc2)n1
+79,18,CC(C)S(=O)(=O)CC(=O)NCc1csc(-c2ccccc2)n1
+79,19,CC(C)S(=O)(=O)CC(=O)NCc1csc(-c2ccccc2)n1
+79,20,CC(C)S(=O)(=O)CC(=O)NCc1csc(-c2ccccc2)n1
+80,0,COc1ccc(C=CC(=O)Nc2nncs2)cc1
+80,1,COc1ccc(C=CC(=O)Nc2nncs2)cc1
+80,2,COc1ccc(C=CC(=O)Nc2nncs2)cc1
+80,3,COc1ccc(C=CC(=O)Nc2nncs2)cc1
+80,4,COc1ccc(C=CC(=O)Nc2nncs2)cc1
+80,5,COc1ccc(C=CC(=O)Nc2nncs2)cc1OC
+80,6,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)N)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nnc(C)s2)c1
+80,14,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nnc(C)s2)c1
+80,15,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nnc(C)s2)c1
+80,16,COc1ccc(Cl)cc1NC(=O)CC(=O)NCC(C)c1ccccc1
+80,17,COC(=O)c1sc(C(=O)NCC(C)C)cc1NC(=O)c1ccccc1OC
+80,18,COC(=O)c1sc(NC(=O)CCC(=O)O)c(C(=O)OC)c1C
+80,19,COC(=O)c1sc(NC(=O)CCC(=O)O)c(C(=O)OC)c1C
+80,20,COC(=O)c1sc(NC(=O)CC(=O)NCc2ccccc2OC)c(C(=O)OC)c1C
+81,0,c1ccc(OCCNc2ncnc3c2CCN(c2ccccc2)C3)cc1
+81,1,N#CCN1CCC(Nc2ncc3cc(-c4ccccc4)ccc3n2)CC1
+81,2,N#CCN1CCC(Nc2ncc3cc(-c4ccccc4)ccc3n2)CC1
+81,3,N#CCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1
+81,4,N#CCN1CCC(NC(=O)c2ccc3cc(O)ccc3c2)CC1
+81,5,COCCN1CCC(NC(=O)c2ccc3cc(OC)ccc3c2)CC1
+81,6,COCCN1CCC(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1
+81,7,COCCN1CCC(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(N(C)C)cc2)c2c(Nc3cccc(Cl)c3)ncnc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
+81,16,COc1ccccc1NC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)CC(C)C)C(C)C
+81,17,COc1ccccc1NC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C
+81,18,COc1ccccc1NC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C
+81,19,COc1ccccc1NC(=O)N(C)CC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
+81,20,COc1ccccc1NC(=O)N(C)CC(=O)Nc1ccc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc1
+82,0,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,1,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,2,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,3,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,4,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,5,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,6,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,7,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,8,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,12,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,13,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1
+82,14,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1
+82,15,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1
+82,16,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1
+82,17,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1
+82,18,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1OC
+82,19,O=C(Nc1ccsc1C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
+82,20,O=C(Nc1ccsc1C(=O)NCc1ccccc1)c1ccccc1
+83,0,CCCCCN1CCC=CC(=O)C1
+83,1,CCCCCN1CC(=O)C=Cc2cccnc21
+83,2,CCCCCN1CC(=O)C=Cc2cccnc21
+83,3,CCCCn1nnc(-c2cncc(Cl)c2)n1
+83,4,CCCc1nnc(NC(=O)c2cccnc2)s1
+83,5,CCCc1nnc(NC(=O)c2cccnc2)s1
+83,6,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,7,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,8,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,CC(C)CNC(=O)C1C(C)(C)C1(C)C
+83,13,CC(C)CNC(=O)C1C(C)(C)C1(C)C
+83,14,CC(C)CNC(=O)C1C(C)(C)C1(C)C
+83,15,CC(C)(CNC(=O)C1CC1c1ccccn1)C(F)(F)F
+83,16,CC(C)NC(=O)CC(NS(=O)(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
+83,17,CC(C)NC(=O)CC(NS(=O)(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
+83,18,CC(C)NC(=O)CC(NS(=O)(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
+83,19,CC(C)NC(=O)CC(NS(=O)(=O)c1cccnc1)C(=O)O
+83,20,CC(C)(NC(=O)CC(NS(=O)(=O)c1cccc(Cl)n1)C(C)(C)C)C(=O)O
+84,0,CCNc1cccc(Cl)c1C#N
+84,1,CCNc1cccc(Cl)c1C#N
+84,2,CCNC(=O)Oc1cc(C)c(Cl)cc1C
+84,3,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,4,CCNS(=O)(=O)c1cc(C)c(Cl)cc1C
+84,5,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,6,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,13,CCS(=O)(=O)NC(C)(C)c1ccc(Cl)c(OCc2ccccc2)c1
+84,14,CCS(=O)(=O)NC(C)(C)c1ccc(Cl)c(OCc2ccc(Cl)cc2)c1
+84,15,CC(O)(OCc1cccc(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
+84,16,CC(O)(OCc1cccc(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1Cl
+84,17,CC(N)SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,18,CC(N)(SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F)C(=O)O
+84,19,CC(N)(SC(=O)C=Cc1ccc(Cl)cc1Cl)C(=O)O
+84,20,CC(N)SC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+85,0,N#CC1Cc2c([nH]c3ccc(Br)cc23)CN1
+85,1,N#CC1Cc2c([nH]c3ccc(Br)cc23)CN1
+85,2,N#CC1Cc2c([nH]c3ccc(Br)cc23)CN1
+85,3,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1
+85,4,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1
+85,5,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1
+85,6,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1OC
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,9,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
+85,18,O=C(c1ccoc1)N1CCC2CN(Cc3cccc(Oc4ccc(Cl)cn4)c3)CCC21
+85,19,O=C(c1ccoc1)N1CCC2CN(Cc3cccc(Oc4ccc(Cl)cn4)c3)CCC21
+85,20,O=C(Nn1cc(C(=O)O)c2ccccc2c1=O)c1ccc(Oc2ccc(Br)cn2)cc1
+86,0,CCSc1cccc(-c2cc(=O)[nH]c3ccccc23)c1
+86,1,CCSc1cccc(-c2cc(=O)[nH]c3ccccc23)c1
+86,2,CCSc1cccc(-c2ccc3nncn3n2)c1
+86,3,CCSc1ccccc1-c1ccc2nnc(C)n2n1
+86,4,CCSc1ccccc1-c1ccc2nnc(C)n2n1
+86,5,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1
+86,6,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+86,7,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+86,8,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)c(O)c1
+86,9,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)c(O)c1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)C1
+86,13,Cc1c(C(=O)c2ccc(O)cc2)c(-c2ccc(F)cc2)c(C(=O)O)n1C
+86,14,Cc1c(C(=O)c2ccc(O)cc2)c(-c2ccc(F)cc2)c(C(=O)O)n1C
+86,15,CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
+86,16,CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
+86,17,CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
+86,18,CN1C(=O)c2cccn2CC1C(O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
+86,19,Cn1c(=O)c(=O)[nH]c2cc(C(O)c3ccc(-c4ccc(F)cc4)cc3)ccc21
+86,20,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)ccc21
+87,0,c1ccc(CN=C(c2ccccc2)c2cccc3ccccc23)cc1
+87,1,O=[N+]([O-])CC(=NCc1ccccc1)N1CCCC1
+87,2,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,3,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,4,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,5,COc1cccc(C=NNC(=S)NCc2ccccc2)c1
+87,6,COc1ccccc1C=NNC(=S)NCc1ccccc1
+87,7,COc1ccccc1C=NNC(=S)NCc1ccccc1
+87,8,COc1cc2ccccc2cc1C=NNC(=S)NCc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,13,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,14,O=C(NN=CC=Cc1ccccc1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
+87,15,O=C(NN=CC=Cc1ccccc1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
+87,16,O=C(NN=CC=Cc1ccccc1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
+87,17,O=C(NN=CC=Cc1ccccc1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
+87,18,O=C(NNC(=S)NCCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
+87,19,O=C(NNC(=S)NCCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
+87,20,O=C(NNC(=S)NCCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
+88,0,N#Cc1ccccc1CN1C(=O)c2ccc(-c3ccsc3)cc2C1C(=O)O
+88,1,N#Cc1ccccc1CN1C(=O)CCC1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,2,O=Cc1cccc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c3cccnc32)c1
+88,3,O=Cc1cccc(CN2C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C23CCCCC3)c1
+88,4,O=Cc1cc(CN2C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C23CCCCC3)ccc1O
+88,5,O=Cc1cc(CN2C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C23CCCCC3)ccc1OC(F)(F)F
+88,6,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cc(Cl)ccc2Cl)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cc(Cl)ccc2Cl)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(OC(F)(F)F)cc3)o2)c1
+88,13,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
+88,14,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c1
+88,15,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c1
+88,16,O=C(NCCc1c[nH]c2ccc(O)cc12)c1cccc(C(=O)NCC2(c3cccc(Br)c3)CC2)c1
+88,17,O=C(NCCN1CCOCC1)c1ccc(NC(=O)c2cccc(C(=O)NCC3(c4cccc(Br)c4)CC3)c2)cc1
+88,18,O=C(NCCc1ccc(Cl)cc1)c1cccc(NC(=O)C2CC2(CNC(=O)c2cccc(O)c2O)c2ccccc2)c1
+88,19,O=C(NCCc1ccc(Cl)cc1)c1cccc(NC(=O)C2CC2(CNC(=O)c2cccc(O)c2-c2ccc(Cl)cc2)c2ccccc2)c1
+88,20,O=C(O)CNC(=O)C1CC1(CNC(=O)c1ccc2[nH]nc(-c3cccc(Oc4ccc(C(F)(F)F)cc4Cl)c3)c2c1)c1ccccc1
+89,0,O=C1NC(=Nc2ccccc2F)c2ccccc21
+89,1,O=C1NC(=NCc2c(F)c(F)c(F)c(Cl)c2F)c2ccccc21
+89,2,O=C1CCC(=Nc2c(F)cc(F)c(F)c2C(F)(F)F)N1
+89,3,O=C1CNC(=S)N1Cc1ccccc1
+89,4,O=C1CNC(=S)N1Cc1ccccc1
+89,5,O=C1CNC(=S)N1Cc1ccccc1F
+89,6,O=C1CNC(=S)N1Cc1ccccc1F
+89,7,O=C1CNC(=S)N1Cc1ccccc1F
+89,8,O=C1CNC(=S)N1Cc1ccccc1F
+89,9,O=C1CNC(=S)N1Cc1ccccc1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,13,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,14,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,15,O=C1NCCN1CC(O)c1cccc(C(F)(F)F)c1
+89,16,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)c1cccc(O)c1
+89,17,O=C1NC(=O)C(CNc2cccc(C(F)(F)F)c2)(c2ccccc2)N1
+89,18,O=C1NC(=O)C(CNc2cccc(C(F)(F)F)c2)(c2ccc(Cl)cc2)N1
+89,19,CS(=O)(=O)NC(=NC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1
+89,20,CS(=O)(=O)NC(=NC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1
+90,0,c1ccc(C2OCc3ccccc32)cc1
+90,1,Fc1ccc(C2(Oc3ccccc3)CCNC2)cc1
+90,2,Fc1ccc(C2(Oc3ccccc3)CCNC2)cc1
+90,3,CCOc1ccc2cc(O)ccc2c1
+90,4,COc1ccc(OC(C)C(=O)O)cc1
+90,5,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(O)O)cc1
+90,6,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(O)O)cc1
+90,7,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(O)O)cc1
+90,8,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
+90,9,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,12,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,13,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,14,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,15,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,16,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,17,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1
+90,18,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1
+90,19,COC(=O)N1CCC(C(=O)Oc2ccc(OC)cc2)(c2ccccc2)C1
+90,20,COC(=O)N1CCC(C(=O)Oc2ccc(OC)cc2)(C(C)C)C1
+91,0,O=C1CC(CP(=O)(O)O)C(O)C(O)=C1O
+91,1,O=C(c1ccc(O)c(O)c1)c1cccc2c1=NC1(CCCCC1)N=2
+91,2,O=C(c1ccc(O)c(O)c1)c1cccc2c1=NC1(CCCCC1)N=2
+91,3,O=C(c1ccc(O)c(O)c1)c1cccc2c1=NC1(CCCCC1)N=2
+91,4,O=C(c1ccc(O)c(O)c1)c1cccc2nc(O)c(O)nc12
+91,5,O=C(c1ccc(F)c(F)c1)c1ccc2noc(-c3ccc(O)cc3)c2c1
+91,6,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(F)(F)F)c2C1
+91,7,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,8,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..d19e1a58eda497cc180d1c1ed278417e965cf3cd
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_6.csv
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+44,5,O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)Oc1ccccc1
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+48,2,OCC(=S)Nc1ccccc1
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+48,4,OCC(c1cccc(Cl)c1Cl)N1CCOCC1
+48,5,OCC(c1ccccc1)c1cccc(Cl)c1Cl
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+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
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+48,12,OCCCC(c1ccccc1)c1ccccc1
+48,13,CCCCCCC(C)C
+48,14,CCCCCCC(C)C
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+48,16,CCCCCCCC(C)C
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+48,19,CCCCCCCCCC(C)P(=O)(O)O
+48,20,CCCCCCCCCCC(C)(C)C
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+49,1,CN(C)C=Nc1ccc(Nc2nc(Nc3ccc(CCO)cc3)ncc2Cl)cc1
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+49,3,CN(C)C=Nc1ccc(Nc2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2Cl)cc1
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+49,6,CN(C)C=Nc1ccc(Nc2nccc(-c3cnc(COc4ccc(CN5CCOCC5)cc4)s3)n2)cc1
+49,7,CN(C)C=NCCNc1cc(Nc2ccc(CCO)cc2)n2ncc(C#N)c2n1
+49,8,CN(C)C=NCCNc1cc(Nc2ccc(CCO)cc2)n2ncc(C#N)c2n1
+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
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+49,12,CC(O)C(CNCC=Cc1ccc(Cl)cc1)NCCNCCCNCc1ccc(OCCN(C)C)c2ccccc12
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+49,19,CC(C)(N)C(=O)NCCCCCNCCCNCCCNCCCCCCCCNCCCCCCNCc1ccc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)NCCN)cc1
+49,20,CC(C)(N)C(=O)NCCCCCNCCCCNCCCCNCCCNCCCCNCCCN
+50,0,C1CCN(C2(N3CCOCC3)CC2)CC1
+50,1,C1CCN(C2(N3CCOCC3)CC2)CC1
+50,2,O=C1N(c2cccnc2)CCC1(O)C(F)(F)F
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+50,7,CNc1nc(NC2CC2)nc(Cl)c1C
+50,8,CNCC1(O)CC(N)c2ncccc21
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+50,16,CNCCCNC(=O)N1CC(C)OC(C)C1
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+54,4,COc1ccc(Cl)cc1-n1cc(S(=O)(=O)N(C)C2CCCCC2)cn1
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+54,9,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,11,COc1ccc(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1OC
+54,12,COc1ccc(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1OC
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+54,14,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cn2)cc1OC
+54,15,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)CC3)cn2)c1
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+55,0,COc1ccc2c(c1)-n1cccc1C1(CCN(C(=O)Cc3ccc(F)cc3)CC1)N2
+55,1,COc1ccc2c(c1)-n1cccc1C1(CCN(C(=O)Cc3ccc(F)cc3)CC1)N2
+55,2,Cc1cccc(-n2c(S)nnc2C(C#N)c2nc3ccccc3nc2N2CCCCC2)c1
+55,3,Cc1cccc(-n2c(S)nnc2C(Cc2c[nH]cn2)NC(=O)c2ccccn2)c1
+55,4,CC1CCCC2(C1)CC(C)C(O)(C(F)(F)F)N(Cc1ccc[n+](C)c1)C21OC(C)OOC1(C)O
+55,5,CC1CCCC2(C1)CC(C)C(c1ccccc1)(c1cccs1)N(Cc1ccc[n+](C)c1)C21OC(C)OOC1(C)O
+55,6,CC1CCCC2(C1)CC(C)C(c1ccccc1)(c1cccs1)N(Cc1ccc[n+](C)c1)C21OC(C)OOC1(C)O
+55,7,CC1CCCC2(C1)C1(COOC(C)O1)C(C)C(O)(C(F)(F)F)N(Cc1ccc[n+](Cc3ccccc3)c1)C21OC(C)(O)OOC1(C)O
+55,8,CCOC(=O)c1c(-c2nc3ccccc3[nH]2)nc2n(CC)cc(C)n12
+55,9,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,11,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1C
+55,12,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c1C
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+55,14,CCOC(=O)C1CC(C(=O)NCc2ccc(C(=N)N)cc2)c2nn(C)c(=O)n2C2CCCCC12
+55,15,CCOC(=O)C1CC(CC(=O)N2CCNCC2CC)C(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C1c1ccc(Cl)cc1
+55,16,CCCC1CNC(C)CN1CC(=O)N1CCCc2cc(OC)c(OC)cc2C1CC(C)C
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+56,1,O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3o2)cc1
+56,2,O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3o2)cc1
+56,3,COC(=O)CC(NC(C)=O)c1ccc(OC)c(NC(C)=O)c1
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+67,4,O=C(O)CNC(NCC1CCCO1)c1ccccc1
+67,5,O=C(O)CNC(=S)NCC1CCCO1
+67,6,COC(=O)CNC(NCCO)C(Cl)Cl
+67,7,COC(=O)CNCC(O)CO
+67,8,COC(=O)CNCC(O)COc1ccccc1
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNCC(O)COc1ccccc1
+67,12,COCCCNC(=O)NCCOC
+67,13,COCCCNC(=O)NCCCO
+67,14,COCCCNC(=O)NCCCO
+67,15,COCCCNCC(O)COCC1CCCO1
+67,16,COCCCNCCCOC(C)CO
+67,17,CC(C)(C)OCCNCCC(O)CO
+67,18,CCCCCCCCNCC(O)COCCO
+67,19,CCCCCCCCNCCCOCC(O)COc1ccccc1
+67,20,CCCCCCCCNCCCOCC(O)COc1ccccc1
+68,0,Cc1nc2c(c(N3CCN(Cc4cccc(Cl)c4)CC3)n1)CN(C(=O)NCCOc1ccc(Cl)cc1)C2
+68,1,Cc1nccc(-c2nn(CCN3CCN(C)CC3)c3c2CN(C(=O)c2cccc(Cl)c2)CC3)n1
+68,2,Cc1nccc(-c2nn(CCN3CCN(C)CC3)c3c2CN(C(=O)c2cccc(Cl)c2)CC3)n1
+68,3,Cc1nc2c(c(-c3cc(OCCN4CCN(c5ccccn5)CC4)ccc3Cl)n1)CN(C(=O)NC1CC1)C2
+68,4,Cc1ccccc1C(=O)Nc1cc(Cl)ccc1N1CCN(CCCN2CCc3ccccc3C2=O)CC1
+68,5,Cc1ccc2nc(N3CCN(CCCN4CCC(c5ccccc5)CC4)CC3)oc2c1C(=O)Nc1ccc(Cl)cn1
+68,6,CCC(CC)n1ccc2ccc(NC(=O)NCCSCc3ccc(Cl)cc3Cl)cc21
+68,7,CCC(CC)c1ccnn1C1CCN(Cc2cccc(OCCN3CCN(C)CC3)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,12,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,13,CCC(CC)C(=O)NCC1CCN(CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
+68,14,CCC(CC)(CC(=O)NCC1CCN(CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1)c1ccc(Cl)c(Cl)c1
+68,15,CCOC(=O)C(CC)(CC)CC(=O)NCCc1cn(Cc2ccc(CN3CCN(C)CC3)cc2)c2c(Cl)cccc12
+68,16,CCC(CC)CC(=O)NCCc1cn(CCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc12
+68,17,CCCC(CCC)C(=O)NCCCN1CCN(c2cccc(C=CC(=O)c3ccc(OC)c(OC)c3)c2)CC1
+68,18,CCCCCCCCCCCCCCNC(=O)C(Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)NC(=O)C(C)(C)C
+68,19,CCCCCCCCCCCCCCCCNC(=O)C(COCc1cccc(OC)c1)NC(=O)Cc1ccc(O)c(O)c1
+68,20,CCCCCCCCCCCCCCCCNC(=O)C(COCc1cccc(OC)c1)NC(=O)CCCCCCCCCCC
+69,0,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1nc2ccc(Br)cc2s1
+69,1,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1nc2ccc(Br)cc2s1
+69,2,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1nc2ccc(Br)cc2s1
+69,3,O=C(Nc1ccc(Nc2nc3ccccc3s2)cc1)c1cc(=S)cc(N2CCOCC2)o1
+69,4,O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(-n3nc(-c4cccnc4)oc3=O)cc2s1
+69,5,O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(-n3nc(-c4cccnc4)oc3=O)cc2s1
+69,6,CN(C)CCn1nc(Nc2nc3ccc(Cl)cc3s2)c2cnc(Nc3ccccc3)nc21
+69,7,CN(C)CCn1nc(Nc2nc3ccc(Cl)cc3s2)c2cnc(Nc3ccccc3)nc21
+69,8,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)c1=O
+69,9,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(C)=O)ccc21
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCCNC(=O)c2ccc3ncsc3c2)c(=O)c1=O
+69,13,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)c(Cl)c2)S1
+69,14,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCNCC(=O)N3CCCC3)c(Cl)c2)S1
+69,15,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCCNc3ccnc4cc(Cl)ccc34)cc2)S1
+69,16,CC(C)NC(=O)Nc1nc2ccc(Cc3cnc(NC(=O)C4CC4)s3)cc2s1
+69,17,CC(C)NC(=O)CNc1nc2ccc(Cc3n[nH]c(=S)o3)cc2s1
+69,18,CC(C)(C)NC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc21
+69,19,CC(C)(C)NC(=O)CNc1nc2ccc(CC3C(=O)N(CCc4ccccc4)N=C3c3ccccc3)cc2s1
+69,20,CC(C)(C)NC(=O)CNc1nc2ccc(CC3C(=O)N(CCc4ccccc4)N=C3c3ccccc3)cc2s1
+70,0,Oc1ccccc1N=NC1(O)CCOCC1
+70,1,O=C(Nc1ccc(O)cc1)N1CCCC1
+70,2,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+70,3,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+70,4,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,5,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,6,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,7,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,8,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,9,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,12,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,13,COCC(=O)NC1=CC=CC(OC)C1
+70,14,COCC(=O)NC1=CC=CC(OC)C1
+70,15,CCN(CC)CCOC(P(=O)(O)O)P(=O)(O)O
+70,16,CCN(CC)CCOC(P(=O)(O)O)P(=O)(O)O
+70,17,CCN(CC)CCOC(P(=O)(O)O)P(=O)(O)O
+70,18,CCN(CC)CCOCP(=O)(O)O
+70,19,CCN(CC)CCOCP(=O)(O)O
+70,20,CCN(CC)CCCOC(=O)P(=O)(O)O
+71,0,Cn1cc(Nc2ccc(Cl)cc2)c2c(Cl)c(Cl)ccc21
+71,1,Cn1cc(Nc2ccc(Cl)cc2)c2c(Cl)c(Cl)ccc21
+71,2,Cn1cc(Nc2ccc(Cl)cc2)cc1-c1ccccc1
+71,3,Cn1cc(Nc2ccc(Cl)cc2)cc1-c1ccccc1
+71,4,Cn1cc(-c2ccc(Cl)cc2)c(-n2ccnc2)c1
+71,5,Cn1cc(-c2ccc(Cl)cc2)c(-n2ccnc2)c1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=NCc1ccccc1
+71,15,Cn1c(-c2ccc(C#N)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(Cc2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(Cc2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cc1c(Cc2ccc(Cl)cc2)sc(=O)n1Cc1ccccc1
+71,19,Cc1c(Cc2ccc(Cl)cc2)sc(=O)n1Cc1ccccc1
+71,20,Cc1c(Cc2ccc(Cl)cc2)sc(=O)n1Cc1ccccc1
+72,0,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,1,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,2,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,3,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,4,O=C(Oc1c(Cl)cccc1Cl)N1CCOCC1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,13,COc1c(C)cccc1O
+72,14,COc1c(C)cccc1O
+72,15,COCC(=O)Oc1c(Cl)cccc1Cl
+72,16,COCC(=O)Oc1c(Cl)cccc1Cl
+72,17,COCC(=O)c1ccccc1O
+72,18,C=CCOC(=O)c1ccccc1Cl
+72,19,C=CCOC(=O)c1ccccc1Cl
+72,20,C=CCOC(=O)c1ccccc1Cl
+73,0,CC(NC(N)=O)(C(O)c1ccccn1)C1CCCCC12CCCCC2
+73,1,CC(Nc1nn[nH]n1)C(O)c1ccccc1
+73,2,CC(Nc1nn[nH]n1)C(O)(c1ccccc1)c1cccnc1
+73,3,CC(Nc1cnccn1)C(O)(Cn1cncn1)c1ccc(F)c(F)c1F
+73,4,CC(Nc1cnccn1)C(O)(Cn1cncn1)c1ccc(F)c(F)c1F
+73,5,CC(CNC(N)=O)NC(=O)C1CCC1
+73,6,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,7,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,8,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,9,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,12,CCC(N)CNC(C(=O)O)C(C)C
+73,13,CCC(CO)NC(=O)NCC(C)(C)C
+73,14,CCCN(CCC)C(=O)Cn1nnc(-c2ccco2)n1
+73,15,CCCN(CCC)C(=O)Cn1nnc(-c2ccco2)n1
+73,16,CCCN(CCC)C(=O)Cn1nnc(-c2ccco2)n1
+73,17,CCCN(CCC)CC(O)CNC(=O)C(F)(F)F
+73,18,CCCN(CCC)CC(O)CNC(=O)C(C)(C)C
+73,19,CCCN(CCC)CCCNC(=O)C(O)(C(F)(F)F)C(F)(F)F
+73,20,CCCCN(CCCC)C(=O)Cn1nnc(C(C)C)n1
+74,0,CN1CCN(C2=C(Br)C(=O)N(c3ccccc3)C2=O)CC1
+74,1,CN1CCN(c2nc(N)nc3cc(-c4cccs4)ccc23)CC1
+74,2,CN1CCN(c2nc(N)nc3cc(-c4cccs4)ccc23)CC1
+74,3,CN1CCN(c2nc(N)nc3cc(-c4cccs4)ccc23)CC1
+74,4,CN1CCN(c2nc(-c3cccs3)nc3ccc(N(C)C)cc23)CC1
+74,5,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCc3ccccc32)C1
+74,6,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)c4c(c3c2N)CCCC4)CC1
+74,7,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,8,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,9,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3cc4ccccc4nc3c2)CC1
+74,14,CN1CCN(CCCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,15,CN1CCN(CCCC(=O)Nc2ccc3c(N4CCCC4)ccnc3c2)CC1
+74,16,CN1CCN(CCCC(=O)NC2CCCc3ccccc32)C(C)(C)C1=O
+74,17,CN1CCN(CCCC(=O)NCc2cccc3c2OCC3)CC1
+74,18,CN1CCN(CCCCC(=O)Nc2cccc3c2oc2ccccc23)CC1
+74,19,CNC(=O)C=CC(=O)c1cn(Cc2cccc(-c3ccccc3)c2)c2ccccc12
+74,20,CC(N)CCCCC=CCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12
+75,0,O=C(N=Nc1ccccc1F)Nc1ccccc1F
+75,1,O=C(N=Nc1ccccc1F)Nc1ccccc1F
+75,2,O=C(Nc1ccccc1F)NC1CCS(=O)(=O)C1
+75,3,O=C(Nc1ccccc1F)NC1CCS(=O)(=O)C1
+75,4,O=C(Nc1ccccc1F)NC1CCS(=O)(=O)C1
+75,5,O=C(Nc1ccccc1F)NC1CCS(=O)(=O)C1
+75,6,O=C(Nc1ccccc1F)NC1CCS(=O)(=O)C1
+75,7,O=C(Nc1ccccc1F)NC1CCS(=O)(=O)C1
+75,8,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)NCc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)OCc1ccccc1[N+](=O)[O-]
+75,16,CNC(=O)COC(=O)c1c(F)cccc1F
+75,17,CNC(=O)C=Cc1c(F)cccc1F
+75,18,CNC(=O)C=Cc1ccccc1[N+](=O)[O-]
+75,19,CNC(=O)C=Cc1ccccc1[N+](=O)[O-]
+75,20,CNC(=O)COC(=O)c1c(F)cccc1F
+76,0,CSc1nnc(-c2ccccc2)nn1
+76,1,CSc1nnc(-c2ccccc2)nn1
+76,2,CSc1nnc(-c2ccccc2)nn1
+76,3,O=c1[nH]c(=S)[nH]cc1-c1ccccc1
+76,4,O=c1[nH]c(=S)[nH]cc1-c1ccccc1
+76,5,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,6,O=c1nc(-c2ccccc2)ss1
+76,7,O=c1nc(-c2ccccc2)ss1
+76,8,O=c1nc(Cc2ccccc2)ss1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,14,C=C(C)C=CCC(C)C1SCCCS1
+76,15,C=C(C)C=CCC(C)CCCC(C)C
+76,16,C=C(C)C=CCC(C)CCCC(C)C
+76,17,C=C(C)C=CCC(C)CCCC(C)C
+76,18,C=C(C)C=CCC(C)CCCC(C)=CCC
+76,19,C=C(C)C=CCCCCCCCCCC
+76,20,C=CC(=O)NCCCCCCCCC
+77,0,O=C(Nc1ccccc1Cl)c1ccc(-c2ccsc2)o1
+77,1,O=C(Nc1ccccc1Cl)c1ccc(CSc2ccccn2)o1
+77,2,O=C(NCc1ccccc1Cl)c1ccc(Br)o1
+77,3,O=C(NCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,4,O=C(NCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,5,O=C(NCc1ccccc1Cl)c1ccc(CSc2ccccn2)o1
+77,6,O=C(NCc1ccccc1Cl)c1ccc(CSc2ccccn2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,12,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,13,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,14,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,15,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,16,O=C(NCCCCCCS)c1ccccc1Cl
+77,17,COC(=O)CCCCCCN1CCN(C(C)=O)CC1
+77,18,COC(=O)CCCCCCC(=O)Nc1ccccc1Cl
+77,19,COC(=O)CCCCCCCC(=O)Nc1ccccc1Cl
+77,20,CCCCCCCCCCCCCCCCS(=O)(=O)Oc1c(OC)cc(OC)cc1OC
+78,0,CC(C)(NC1CCC2(CCCCC2)CC12CCCCC2)Oc1cc(O)c(N2CCOCC2)cc1C(=O)O
+78,1,CC(C)(Oc1c(F)cccc1N1CCOCC1)C(=O)O
+78,2,CC(C)C(N)C(=O)N1CCC(O)CC1
+78,3,CC(C)(C)n1nc2c(c1N)C(=O)C(=O)c1ccccc1-2
+78,4,CC(C)(C)n1nc2c(c1NC(=O)c1ccco1)CS(=O)C2
+78,5,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,13,CC(C)(C)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)C(=O)NCC1CCCCC1C(=O)O
+78,15,CC(C)(C)C(=O)NCC1CCCCC1C(=O)O
+78,16,CC(C)(C)C(=O)NCCC(=O)Nc1ccc(F)c(F)c1
+78,17,CCCCCCCC(=O)OCC(=O)Nc1ccc(C)c(C)c1
+78,18,CCCCCCCC(=O)OCC(=O)Nc1ccc(C)c(C)c1
+78,19,CCCCCCCCCC(=O)OCC(=O)Nc1ccc(C)c(C)c1
+78,20,CCCCCCCCCC(=O)OCC1(C)CCCC2(C)c3cc(O)ccc3CCC12
+79,0,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
+79,1,COc1cccc2c1C(c1ccccc1)C1=C(CCCC1=O)O2
+79,2,COc1cccc2c1C(c1ccccc1)C1=C(CCCC1=O)O2
+79,3,COc1cccc2c1C(c1ccccc1)C1=C(CCCC1=O)O2
+79,4,COc1cccc2c1C(c1ccccc1)C=C(C)O2
+79,5,COc1cc(-c2csc(-c3ccccc3)n2)cc(OC)c1OC
+79,6,CC(C)Sc1nncc(-c2ccccc2)n1
+79,7,CC(C)Sc1nncc(-c2ccccc2)n1
+79,8,CCOC(=O)c1c(-c2ccccc2)sc2ccccc12
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,12,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,13,CCOC(=O)C(Cc1ccccc1)Cc1cc2ccccc2s1
+79,14,CCOC(=O)C(CCc1ccccc1)C(=O)c1ccc[nH]1
+79,15,CCOC(=O)C(CCc1ccccc1)CC(=O)O
+79,16,CCOC(=O)C(CCCc1ccccc1)C(=O)c1ccccc1
+79,17,CCOC(=O)C(=O)CCCCc1ccccc1
+79,18,CCOC(=O)C(=O)CCCCCc1ccccc1
+79,19,CCOC(=O)C(=O)CCCCCCc1ccccc1
+79,20,CCCCC(=O)CCCCCCCCC(=O)O
+80,0,O=C(Cn1c(=O)ccc2sccc21)Nc1ccccc1
+80,1,O=C(Cn1c(=O)ccc2sccc21)Nc1ccccc1
+80,2,O=C(Nc1ccccc1Br)c1cccn(Cc2ccccc2)c1=O
+80,3,O=C(Nc1ccccc1Br)C(c1cccs1)N(C(=O)c1cccnc1)c1ccccc1
+80,4,COc1ccc(S(=O)(=O)NCC(=O)Nc2nccs2)cc1C
+80,5,COc1ccc(S(=O)(=O)NCC(=O)Nc2nncs2)cc1OC
+80,6,COc1ccc(OC)c(C(=O)C=CN(C)C)c1
+80,7,COc1ccc(OC)c(C=CC(=O)Nc2nncs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)N)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,14,COc1ccc(OC)c(CC(=O)NCC(=O)NCc2cccs2)c1
+80,15,COc1ccc(OC)c(CCC(=O)Nc2nnc(C(C)C)s2)c1
+80,16,COc1ccc(OCCCC(=O)NCC(=O)NCc2ccccc2)cc1
+80,17,COc1ccc(OCCCCCC(=O)NC(C)C(=O)O)cc1
+80,18,COc1ccc(C)cc1NC(=O)CCC(=O)NCc1ccco1
+80,19,COc1ccc(C)cc1NC(=O)CCC(=O)NCCc1ccccc1
+80,20,COc1ccc(C)cc1NC(=O)CCCCC(=O)NCc1ccco1
+81,0,COc1cccc(NC(=O)N2Cc3cnc(N(C)C)nc3C2)c1
+81,1,COc1cccc(NC(=O)N2Cc3nc(N(C)C)nc(Nc4ccccc4)c3C2)c1
+81,2,COc1cccc(NC(=O)N2Cc3nc(N(C)C)nc(-c4ccccc4)c3C2)c1
+81,3,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,4,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,5,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,6,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,7,COc1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(OC)c2)cc1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(c3ncccn3)C4)cc2)c1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,13,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OCc2ccccc2)cc1
+81,14,COCCNC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COCCNC(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(OC)cc4)ncnc23)cc1
+81,16,COCCNC(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(OC)cc4)ncnc23)cc1
+81,17,CCOCCNC(=O)c1ccc(NC(=O)Cc2cccc(Nc3nccc(Nc4ccc(C)cc4)n3)c2)cc1
+81,18,CCOCCNC(=O)c1ccc(CN(C(=O)C2CCN(C(=O)c3ccccc3)CC2)c2cccc(C(C)C)c2)cc1
+81,19,CCOCCNC(=O)CCN(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1cc(OC)cc(OC)c1
+81,20,CCOCCNC(=O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC
+82,0,c1ccc2c(c1)ccc1ccsc12
+82,1,c1ccc2c(c1)ccc1c3c(sc12)CCCC3
+82,2,c1ccc(-c2cc(-n3cnnc3)[nH]n2)cc1
+82,3,c1ccc(-c2cc(-n3cnnc3)[nH]n2)cc1
+82,4,c1ccc(-c2ccc(-n3cnnc3)cc2)cc1
+82,5,c1ccc(-c2ccc(Nc3nccs3)cc2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,12,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,13,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,14,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,15,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,16,COc1cccc(-c2ccc(C=CC(=O)O)cc2)c1
+82,17,COc1cccc(-c2ccc(C=CC(=O)O)cc2)c1
+82,18,COc1cccc(Cc2csc(C(=O)O)c2)c1
+82,19,COc1cccc(Cc2csc(C(=O)NCc3ccccc3)c2)c1
+82,20,COc1cccc(Cc2csc(C(=O)NCc3ccccc3)c2)c1
+83,0,Fc1cccnc1NC(=S)N1CCCC1
+83,1,S=C(Nc1cnccn1)N1CCN(c2ccccn2)CC1
+83,2,Cc1nonc1NC(=O)C1CC1
+83,3,Cc1nonc1NC(=O)C1CC1
+83,4,Cc1nonc1CN(C)c1ncccc1F
+83,5,Cc1nonc1CN(C)C(=O)c1c(Cl)ccnc1Cl
+83,6,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,7,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,8,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,9,Cc1nonc1CNC(=O)C1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)C2CC2)s1
+83,12,CCCc1nnc(NC(=O)C2CC2C)s1
+83,13,CCCc1nnc(NC(=O)CC(C)(C)C)s1
+83,14,CCCc1nnc(NC(=O)CC(C)(C)C)s1
+83,15,CCCc1nnc(NC(=O)CC(C)(C)C)s1
+83,16,CCCCC(=O)NCCC(C)N1CCOCC1
+83,17,CCCCC(=O)NCCC(C)C12CCCCC1CCC2C
+83,18,CCCCCC(=O)NCCC(C)(C)CN(C)C
+83,19,CCCCCCCCCC(=O)Nc1nn[nH]n1
+83,20,CCCCCCCCCC(=O)NCC(C)(C)CO
+84,0,Cc1nn(C)c(Cl)c1-c1ccc(Cl)cc1
+84,1,Cc1nn(C)c(Cl)c1-c1ccc(Cl)cc1
+84,2,Cc1nn(C)c(Cl)c1-c1ccc(Cl)cc1
+84,3,Cc1nn(C)c(Cl)c1-c1ccc(Cl)cc1
+84,4,Cc1nn(C)c(Cl)c1-c1ccc(Cl)cc1
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,14,CCNC(=O)OCc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,15,CCNC(=O)OCCc1ccc(Cl)cc1Cl
+84,16,CCNC(=O)OCCCc1ccc(Cl)cc1Cl
+84,17,CCOC(=O)NC(C)(CCc1ccc(Cl)cc1Cl)C(=O)O
+84,18,CCOC(=O)NCCC(=O)c1ccc(Cl)cc1Cl
+84,19,CCOC(=O)NCCCC(=O)c1ccc(Cl)cc1Cl
+84,20,CCOC(=O)NCCCCC(C)(O)c1ccc(Cl)cc1
+85,0,O=c1[nH][nH]c2c1C(O)N1CCC(O)C1C2
+85,1,O=c1[nH][nH]c2c1C1CCN3CCCC3C1c1oc(Br)cc1-2
+85,2,O=c1[nH][nH]c2c3c4c(oc3c3cc(Br)ccc3c12)CCCC4
+85,3,O=c1[nH][nH]c2c3cc(Br)ccc3c3c4c(oc3c12)CCCC4
+85,4,O=C1CC2(CCN(c3ccc(Cl)c4ccccc34)CC2)Oc2ccc(Br)cc21
+85,5,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,12,COc1cc2[nH]c(C3OCCC(OC)C3O)c(Br)c2cc1OC
+85,13,COC1CC2(OC(=O)CC2C)OC(c2cc3ccc(Br)cc3[nH]2)C1O
+85,14,COC1CCOC(c2[nH]c3cc(Cl)ccc3c2-c2ccc(Br)o2)C1
+85,15,COC1CCOC(c2c(C#N)c3cc(Oc4ccc(Cl)cc4)ccc3n2C)C1
+85,16,COC1CC(COc2ccc(C#N)cn2)OC2C1OC1(C)C=C(C)C(=O)OC21O
+85,17,COC1C(Cc2cc3cc(Br)ccc3[nH]2)OC2(OC(C)(O)OOC2(C)O)C(OC(=O)c2cc3ccccc3[nH]2)C1O
+85,18,COCC12COCCC1CCN(CCc1c[nH]c3ccc(Cl)cc13)C2
+85,19,COCC12COCCC1C(Cc1ccc(OC)c(OC)c1)C1CCC2N1Cc1ccccn1
+85,20,COCC12COCCC1C(CC=C(C)C)C(=O)N1CCc3cc(OC)c(OC)cc3C12
+86,0,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,1,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,2,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,3,CN1CCCc2cc3c(cc21)C(=O)c1ccsc1C3=O
+86,4,CN1CCCc2cc3c(cc21)C(=O)c1c(-c2ccccc2)noc1C3=O
+86,5,CN1CCCc2cc3c(cc21)C(=O)c1c(-c2ccccc2)noc1C3=O
+86,6,COc1ccc2c(c1)Nc1c(cc(C)cc1OC)NC2=O
+86,7,COc1ccc2c(c1)Nc1ccc(C(=O)O)cc1NC2=O
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,CCSc1cc2[nH]c3ccccc3c(=O)c2cc1C(=O)c1ccc(OC)c(OC)c1
+86,13,CCSc1ccccc1C(=O)c1ccc(OC)c(C(=O)O)c1
+86,14,CCSc1ccccc1C(=O)c1ccc(OC)c(C(=O)O)c1
+86,15,CCSc1ccccc1C(=O)C1CN(C(=O)c2ccc(OC)cc2)C1
+86,16,CCSc1ccccc1C(=O)C1CN(C(=O)c2ccc(OC)cc2)C1
+86,17,CCSc1ccccc1C(=O)c1ccc(COc2ccc(F)cc2)cc1
+86,18,CCSC(=O)Cc1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1
+86,19,CCSCC(=O)c1ccc(-c2ccc(-c3c(C)c(=O)c(=O)c3=O)cc2)cc1
+86,20,CCSCC(=O)c1ccc(-c2ccc(C3CN(C(C)=O)C3)cc2)cc1
+87,0,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,1,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,2,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,3,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,4,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1(N2CCCC2)CCCCC1
+87,5,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N1CCCC1
+87,6,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,7,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,8,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CCC(=O)c1ccc(O)cc1
+87,12,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,13,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,14,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,15,COc1c(CNC(=O)CCC(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,16,COc1c(CNC(=O)CCC(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,17,C=CCN(CC=C)C(=O)CCC(=O)NCc1ccc([N+](=O)[O-])cc1
+87,18,C=CCNC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
+87,19,C=CCNC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
+87,20,C=CCNC(=O)C(CCCCCC)NC(=O)C(N)CC(=O)O
+88,0,O=C(NC1CCCCC1)C(CC1(O)C(=O)Nc2ccc(Br)cc21)=NNc1cccc(Cl)c1
+88,1,O=C1Nc2ccc(Br)cc2C1(O)CC(=NNc1cccc(Cl)c1)c1ncc(-c2ccccc2)o1
+88,2,O=C1Nc2ccc(C(=O)NCc3ccco3)cc2C1=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
+88,3,O=C1Nc2cc(C(=O)O)ccc2C1=C(c1cccc(Br)c1)c1c[nH]c2ccc([N+](=O)[O-])cc12
+88,4,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C1
+88,5,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)C1
+88,6,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C(=O)N3CCCCC3C(=O)O)cc2)C1
+88,7,O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccc(OC(F)(F)F)cc2)C1
+88,8,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(C(F)(F)F)cc1
+88,13,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(C(=O)c2c(Cl)cccc2C(=O)O)cc1
+88,14,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCCCc1cccc(O)c1
+88,15,COc1ccccc1CNC(=O)CCC(=O)NN=Cc1cccc(C(F)(F)F)c1C(F)(F)F
+88,16,COc1ccccc1CCN1C(=O)C(CC(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)SC1c1cccc(OC(C)C)c1
+88,17,COc1ccccc1CCNC(=O)C1(Cc2ccc(-c3c(F)cccc3F)cc2)CN(C(=O)CCC(=O)O)CC1C(=O)NC1CCCCC1
+88,18,COc1ccccc1CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,19,COc1ccccc1CCNC(=O)CCC(=O)c1oc2ccc(C(C)(C)C)cc2c1-c1cccc(C(F)(F)F)c1
+88,20,COc1ccc2c(CCC(=O)NCCCCC(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c(OC)ccc2c1
+89,0,O=C1NC(c2ccccc2)(c2ccccc2)CN1c1ccccc1Cl
+89,1,O=C1NC(c2ccccc2)(c2ccccc2)CN1c1ccccc1Cl
+89,2,O=C1NC(c2ccccc2)(c2ccccc2)CN1c1ccccc1Cl
+89,3,O=C1NC(c2ccccc2)(c2ccccc2)CN1c1ccccc1Cl
+89,4,O=C1NCCN1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,5,O=C1NCCN1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,6,O=C1NCCN1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,7,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,8,O=C1NCCN1CC(O)c1ccccc1Cl
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,12,O=C1NC(=S)NC1=Cc1ccccc1C(F)(F)F
+89,13,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,14,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,15,O=C(NN=CC(c1ccccc1)c1ccccc1)Nc1ccccc1F
+89,16,O=C(NCc1ccc(Cl)cc1)NCC(c1ccccc1)c1ccccc1F
+89,17,O=C(NCc1ccc(Cl)cc1)NCC(c1ccccc1)c1ccccc1F
+89,18,O=C(NCC(Cc1ccccc1)c1cccc(F)c1)Nc1ccccc1F
+89,19,O=C(NCCC(c1ccccc1)c1ccccc1F)Nc1ccc(F)c(Cl)c1
+89,20,O=C(NCCC(c1ccccc1)c1ccccc1F)NCc1ccc(F)cc1
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+90,1,COc1ccc2c(c1)C(OC)C1(CCC(O)CC1)N2S(=O)(=O)c1ccccc1
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+91,12,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,13,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,14,N=C(N)c1ccc(C#CC(O)(C#Cc2cccc3cc(O)c(F)cc23)C(F)(F)F)cc1
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+91,16,N=C(N)c1ccc(C#CC#CC#Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(F)c2)cc1
+91,17,N=C(N)c1ccc(C#CC#CC#Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
+91,18,N=C(N)CCC#Cc1c2ccccc2c(C#Cc2ccc(OC(F)(F)F)c(F)c2)c2ccccc12
+91,19,C=C(C)C(=O)OCCCCCCC(O)C#CC#CC(O)C(CO)CC=Cc1ccc(OC)c(OC)c1
+91,20,C=C(C)C(=O)OCCCCCCCCOC(=O)C(C)CCCCCCCCCCCCCC
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+92,2,CC(Cn1ncc2c(Nc3cccc(-c4ccccc4)c3)ncnc21)N(C)C
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+92,8,CC(C)Cn1c(-c2nn(-c3ccccc3)c(-c3ccccc3)c2C#N)n[nH]c1=S
+92,9,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc4ccccc4c3)c2)n[nH]c1=S
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+93,0,O=c1c2cnn(CN3CCCC3)c2nc2oc(-c3ccccc3)nn12
+93,1,O=c1c2cnn(CCN3CCCC3)c2nc2n(-c3ccccc3)cnn12
+93,2,O=c1c2cnn(CCN3CCCC3)c2nc2n(-c3ccccc3)cnn12
+93,3,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCn1cncn1)C2
+93,4,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCn1cncn1)C2
+93,5,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCn1cncn1)C2
+93,6,O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccc3ccccc13)CC2
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc(CNCCc2c[nH]c3ccccc23)c1O
+93,12,O=c1c2sccc2nc(NCc2cccnc2)n1CCc1c[nH]c2ccccc12
+93,13,FC(F)(F)CNCC1=NNC(=S)C1(c1ccccc1)c1ccccc1
+93,14,Fc1ccccc1C=C1C(=S)NN=C1CCN1CCN(c2ncccn2)CC1
+93,15,S=C1NN=C(CCNc2nc(S)nc3ccccc23)C1(c1ccccc1)c1ccccc1
+93,16,S=C1NN=C(CCNc2nc(S)nc3ccccc23)C1(Cc1ccccc1)Cc1ccccc1
+93,17,C=C1C2(C(=O)NCCCN3CCN(c4ncccn4)CC3)CCC(C2)C1(C)C
+93,18,C=C1CCCC(C)(C)C1CCNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
+93,19,C=C1CC2CC(C1C)N(CCCCNC(=O)c1snc(C(N)=O)c1N)C2
+93,20,C=CC(=O)N1CCCC1c1nc2ccccc2n1CCCCC(=O)O
+94,0,O=C1Cc2cc(O)ccc2O1
+94,1,O=C1Cc2cc(O)ccc2O1
+94,2,O=C1Oc2ccc(O)cc2C1N1CCOCC1
+94,3,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccc(F)cc1
+94,4,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccc(F)cc1
+94,5,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)F)cc1
+94,6,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,8,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,13,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,14,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,15,O=C(COCc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,16,COCCc1noc(-c2ccc(OC)c(OC)c2)n1
+94,17,COCCc1noc(CNC(=O)c2ccc(OC)cc2)n1
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+94,19,COCCCNC(=O)c1ccc(-c2ccc(F)cc2)o1
+94,20,COCCCNC(=O)Cc1ccc(OC)c(OC)c1
+95,0,CNc1nc(OC)c2sccc2n1
+95,1,CNc1nc(OC)c2sccc2n1
+95,2,CNc1nc(OC)c2sccc2n1
+95,3,CNc1nc(Oc2ccc(Cl)cc2)c2sccc2n1
+95,4,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,5,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,6,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,7,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)CCn1cc2ccccc2n1
+95,12,CNC(=O)CCn1cc2ccccc2n1
+95,13,NCCCNC(=O)c1ccc2ccccc2n1
+95,14,NCCCNC(=O)c1ccc2ccccc2n1
+95,15,NCCCNC(=O)c1ccc2ccccc2n1
+95,16,CC(C)CCNC(=O)c1ccc2ccccc2n1
+95,17,CC(C)CCNC(=O)c1ccc2ccccc2n1
+95,18,CC(C)CCNC(=O)c1ccc2ccccc2n1
+95,19,CC(C)CCNC(=O)c1ccc(CO)cn1
+95,20,CC(C)CCNC(=O)c1ccc(CO)cn1
+96,0,c1ccc2c(c1)oc1c(N3CCN(C4CCCCC4)CC3)cccc12
+96,1,c1ccc2c(c1)oc1c(NC3CCCCC3)c3c(cc12)OCCO3
+96,2,Oc1ccccc1CN1CCC2(CC1)Oc1ccccc1O2
+96,3,CC12CCC(N3CCN(Cc4ccccc4)C3=O)C(C1)C2(C)C
+96,4,CC1CCC(n2c(=S)n(Cc3ccccc3)c3ccccc32)CC1
+96,5,CC1CCC(n2c(=S)n(Cc3ccccc3)c3ccc(O)cc32)CC1
+96,6,CC1CCC(N(Cc2ccc3c(c2)OCO3)Cc2cccs2)CC1
+96,7,CCOc1ccc2c(c1)C(NCc1ccco1)c1ccc(C(=O)O)cc1CO2
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+96,15,CCOc1cc(C=NNC(=O)Cc2c(C)[nH]c3ccccc23)ccc1OCc1ccccc1
+96,16,CCCCn1cc(C(=O)NCCc2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21
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+97,5,COc1cccc(C(c2cccnc2)C(C)(C)O)c1
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+97,7,COc1cccc(C(CC(C)=O)c2ccc(Cl)cn2)c1
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+98,3,COc1cc(NCC(O)CO)ccc1O
+98,4,COc1cc(NCC(O)CO)ccc1O
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+98,14,CCCCNCCCC(O)c1ccccc1OCc1ccccc1
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+98,17,CCCCCCCNCCCCCC(=O)OCc1ccccc1
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+99,6,CC(=O)Nc1cccc2c1OC(CN(C)S(C)(=O)=O)C(C)CN(C(C)CO)C2=O
+99,7,CC(=O)Nc1cccc2c1OC(CN(C)S(=O)(=O)c1ccccc1Cl)C(C)CN(C(C)CO)C2=O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5d924846a48f3e81062e084490125fb55c5b98da
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_7.csv
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+41,15,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(=O)CCCCCCCC(C)C)OC(=O)C4OC43C12C
+41,16,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(=O)CCCCCCCCC(C)C)OC(=O)C4OC43C12C
+41,17,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(=O)CCCCCCCCCCCCCCCCCCCCCCC(C)C)OCCC3C12C
+41,18,CC(=O)OC12C(=O)CCC(C)(C)C1(C)C1(CCC(C)C(CC(=O)CC(C)CCCC(C)C)C1)C(C)C1(CCC3(C)C(C(C)CCCC(C)C)CCC3(C)C1C)C21CC(CC(C)CCCC(C)CCCC(C)C)CC(C)C1=O
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+42,14,O=[N+]([O-])CSCCN1CCOCC1
+42,15,CN(CC1CC1c1ccccc1)S(C)(=O)=O
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+43,4,O=C(Nc1ccccc1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
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+54,3,COc1ccc2c(c1)-n1cccc1C1(CCN(C(=O)c3cc(Cl)ccc3OC)CC1)N2
+54,4,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,5,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,6,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,7,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,8,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,9,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
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+54,14,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1OC
+54,15,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1OC
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+55,1,CC1CCCC2(C1)C(C)(C)OC(c1cnc(-c3ccccc3)n1Cc1ccc(F)cc1)(N1CCN(C)CC1)C(C)C21CCOC1
+55,2,CC1CCCC2(C1)C(C)(C)OC(c1cnc(-c3ccccc3)n1Cc1ccc(F)cc1)(N1CCN(C)CC1)C(C)C21CCOC1
+55,3,CC1CCCC2(C1)C(C)(C)OC(c1cnc(-c3ccccc3)n1Cc1ccc(F)cc1)(N1CCN(C)CC1)C(C)C21CCOC1
+55,4,CC1CCCC2(C1)CC(C)C(c1cnc(CN3CCN(C)CC3)n1Cc1ccccc1)OC21OC(C)(O)OOC1(C)O
+55,5,CC1CCCC2(C1)CC(C)C(c1cnc(CN3CCN(C)CC3)n1Cc1ccccc1)OC21OC(C)(O)OOC1(C)O
+55,6,CC1CCCC2(C1)CC(C)C(c1cnc(CN3CCN(C)CC3)n1Cc1ccccc1)OC21OC(C)(O)OOC1(C)O
+55,7,CCOC(=O)c1c(-c2nc3cc(C)ccc3[nH]2)nc2n(C(C)C)ccn12
+55,8,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+55,9,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,11,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
+55,12,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
+55,13,CCOC(=O)C12CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1CN(Cc1ncc[nH]1)C2
+55,14,CCOC(=O)C12CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1CN(Cc1ncc[nH]1)C2
+55,15,CCOC(=O)C12CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1CN(Cc1cccnc1)C2
+55,16,CCOC(=O)C12Cc3ccccc3N(C(=O)CCc3c[nH]c(C)n3)CC1CN(C(C)C)C2
+55,17,CCOC(=O)C12Cc3ccccc3N(C(=O)CCc3c[nH]c(C)n3)CC1CN(C(C)C)C2
+55,18,CCCC1CNC(=O)C(Cc2cn(CC(C)C)c(C)n2)N1
+55,19,CCCC1CNC(=O)C(Cc2cn(CC(C)C)c(C)n2)N1
+55,20,CCCC1CNC(=O)C(Cc2cn(CC(C)C)c(C)n2)N1
+56,0,COC(CC(O)C(C)(C)O)C(C)C1CCC2(C)C3C(O)CC4(CNc5ccccc5)C=C(O)CCC4(C)C3CCC12C
+56,1,COC(CC(C)C)C(O)CNc1ccc2oc(-c3ccccc3)nc2c1
+56,2,COC(=O)CC(c1ccccc1)n1c(C)c(C(=O)Nc2ccc(OC)cc2OC)sc1=O
+56,3,CC(C)(C)C(NC(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSCC1C(=O)NC1c2ccccc2CC1O
+56,4,CC(C)(C)C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCSC1
+56,5,CC(C)(C)C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,6,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)C
+56,7,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)C
+56,8,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,11,CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,12,CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,13,CC(C)(C)C(NC(=O)CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,14,CC(C)CC(NC(=O)C(CC(C)(C)C)NC(=O)Cc1ccccc1)C(=O)NCC(=O)O
+56,15,CC(C)(C)CC(NC(=O)CCc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O
+56,16,CC(C)(C)CC(NC(=O)CCc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O
+56,17,CC(C)(C)CC(NC(=O)CCc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O
+56,18,CC(C)(C)CC(=O)NC(CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,19,CC(C)(C)CC(=O)NC(CCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
+56,20,CC(C)(C)CC(=O)NCCCC(=O)Nc1ccc(-c2nn[nH]n2)cc1
+57,0,O=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1
+57,1,O=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1
+57,2,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1
+57,3,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1
+57,4,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1
+57,5,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1
+57,6,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2ncccc2c1
+57,7,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
+57,8,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
+57,9,O=C(Cc1cccc(Cl)c1)Nc1ccc(-c2ccccc2)cn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,15,O=C(CCc1ccccn1)Nc1ccc2cccnc2c1
+57,16,O=C(CCc1ccccn1)Nc1ccc(C(F)(F)F)cc1
+57,17,O=C(CCCc1ccccc1)Nc1ccccn1
+57,18,O=C(CCCc1ccccc1)Nc1ccccn1
+57,19,O=C(CCCc1ccccn1)Nc1ccc(F)cc1
+57,20,O=C(CCCc1ccccn1)Nc1ccc(F)cc1
+58,0,O=C(OCc1ccccc1)c1cc2c(c(O)c1O)Oc1cc(O)c(O)c(O)c1OC2=O
+58,1,O=C(OCc1ccccc1)c1cc2c(c(O)c1O)Oc1cc(O)c(O)c(O)c1OC2=O
+58,2,O=C(OCc1ccccc1)c1cc2c(c(O)c1O)Oc1cc(O)c(O)c(O)c1OC2=O
+58,3,O=C(NCc1ccccc1)c1cc2c(c(O)c1O)Oc1cc(O)c(O)c(O)c1OC2=O
+58,4,O=C(NCc1ccccc1)c1cc2c(c(O)c1O)Oc1cc(O)c(O)c(O)c1OC2=O
+58,5,O=C(NCc1ccccc1)c1cc2c(cc1O)Oc1ccc(O)cc1OC2=O
+58,6,O=C(NCc1ccccc1)c1oc(=O)c2c(O)cc(O)cc2c1O
+58,7,COC(=O)CSc1c(C=O)cc(O)c(O)c1C(=O)O
+58,8,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)O
+58,9,COC(=O)C=Cc1cc(O)c(O)c(C(=O)O)c1
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,16,COC(=O)C=CC(=O)CC(=O)c1ccccc1O
+58,17,COC(=O)C=CCC(=O)c1c(O)cc(O)cc1O
+58,18,COC(=O)C=CCC(=O)c1c(O)cc(O)cc1O
+58,19,COC(=O)C=CCCC(=O)c1c(O)cc(O)cc1O
+58,20,COC(=O)C=CCCC(=O)c1c(O)cc(O)cc1O
+59,0,Oc1cc(N2CCN(c3ccc(Cl)cc3)CC2)c2cnn(C(=S)Nc3ccc(Cl)cc3)c2c1
+59,1,O=[N+]([O-])c1cnn(-c2c(O)c(N3CCN(c4ccc(Cl)cc4)CC3)cc(N3CCN(c4ccc(Cl)cc4)CC3)c2N2CCN(c3ccc(Cl)cc3)CC2)c1
+59,2,O=[N+]([O-])c1cnn(-c2c(O)c(N3CCN(c4ccc(Cl)cc4)CC3)cc(N3CCN(c4ccc(Cl)cc4)CC3)c2N2CCN(c3ccc(Cl)cc3)CC2)c1
+59,3,Oc1cccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
+59,4,Oc1cccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
+59,5,Oc1cccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
+59,6,Oc1cccc(N(C(S)=Nc2ccc(Cl)cc2)c2ccccn2)c1
+59,7,Oc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1
+59,8,COc1cccc(N(Cc2ccc(Cl)cc2)C(C)=O)c1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,12,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,13,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,14,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,15,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,16,COc1ccccc1NC(=S)Nc1ccc(C)cc1
+59,17,COc1ccccc1NC(=S)Nc1ccc(C)cc1
+59,18,COc1ccccc1NC(=O)c1ccc(Cl)nc1
+59,19,COc1ccccc1NC(=O)c1ccc(Cl)nc1
+59,20,COc1ccccc1NC(=O)c1ccc(Cl)nc1
+60,0,O=C(CCCC(O)(P(=O)(O)O)P(=O)(O)O)NCc1ccc(Cl)cc1
+60,1,O=C(CCCC(O)(P(=O)(O)O)P(=O)(O)O)NCc1ccc(Cl)cc1
+60,2,O=C(CCCCCN(CCCl)CCCl)Nc1ccc([N+](=O)[O-])cc1
+60,3,O=C(CCCCCN(CCCl)CCCl)Nc1ccc([N+](=O)[O-])cc1
+60,4,O=C(CCCCCN(CCCl)CCCl)Nc1ccc([N+](=O)[O-])cc1
+60,5,O=C(CCCCCN(CCCl)CCCl)Nc1ccc([N+](=O)[O-])cc1
+60,6,O=C(CCCCCNC(S)=NCc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCNC(S)=NCc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCP(=O)(O)O)NCc1ccc(Cl)cc1
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)NCc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)NCCc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,15,O=C(CCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,16,O=C(CCCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,17,O=C(CCCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,18,O=C(CCCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,19,CCCCCCCCCCCCCCCCP(=O)(O)O
+60,20,CCCCCCCCCCCCCCCCP(=O)(O)O
+61,0,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1
+61,1,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
+61,2,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(NC(=O)C2CCC(O)CC2)c1
+61,3,O=C(Nc1cccc(Oc2cncc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)n2)c1)c1ccco1
+61,4,O=C(Nc1cccc(-c2cncc(Oc3cccc(NC(=O)C4CCCC4)c3)n2)c1)c1ccc(Br)o1
+61,5,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2)CC1)c1cc2cc(NS(=O)(=O)C3CC3)ccc2[nH]1
+61,6,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2)CC1)c1cc2cc(NS(=O)(=O)C3CC3)ccc2[nH]1
+61,7,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2)CC1)c1cc2cc(NS(=O)(=O)C3CC3)ccc2[nH]1
+61,8,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,9,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,CNC(=O)CC1CCC(NC(=O)c2cccc(NC(=O)c3cnc4ccccc4n3)c2)CC1
+61,12,CNC(=O)CC1CCC(NC(=O)Cc2c[nH]c3cc(F)ccc23)CC1
+61,13,CNC(=O)CCCNC(=O)C12CCC3C(=C(C)C4C5C(C)CC(C(C)C)C5CCC4(C)C3C)C1CC(C)(C)CC2
+61,14,CNC(=O)CCCNC(=O)C12CCC3C(=C(C)C4C5C(C)CC(C(C)C)C5CCC4(C)C3C)C1CC(C)(C)CC2
+61,15,CNC(=O)CCCNC(=O)C12CCC3C(=C(C)C4C5C(C)CC(C(C)C)C5CCC4(C)C3C)C1CC(C)(C)CC2
+61,16,CNC(=O)CCCNC(=O)C12CCC3C(=C(C)C4C5CC(C)C(C(C)C=CC(C)C(C)C)C5CCC4(C)C3C)C1CC(C)(C)CC2
+61,17,CNC(=O)CCCNC(=O)C1CCCCC1C(=O)NC1Cc2ccccc2C1
+61,18,CNC(=O)CCCNC(=O)C1CCCCC1C(=O)NC1Cc2ccccc2C1
+61,19,CNC(=O)CCCNC(=O)C1CCCCC1C(=O)NC1Cc2ccccc2C1
+61,20,CNC(=O)CCCNC(=O)CC1c2ccc(F)cc2C(=O)c2c(F)cccc21
+62,0,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,1,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,2,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,3,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,4,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,5,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,6,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCCS(=O)(=O)N1CCCCC1)Nc1ccc(C(F)(F)F)cc1
+62,12,O=C(NCCS(=O)(=O)N1CCCCC1)Nc1ccc(C(F)(F)F)cc1
+62,13,O=C(NCCS(=O)(=O)N1CCCCC1)Nc1ccc(C(F)(F)F)cc1
+62,14,O=C(NCCS(=O)(=O)c1ccc(F)cc1)NCc1cc[nH]n1
+62,15,O=C(NCCS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1
+62,16,O=C(NCCS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1
+62,17,O=C(NCCS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1
+62,18,O=C(NCCC(=O)N1CCCCCC1)Nc1ccc(OC(F)(F)F)cc1
+62,19,O=C(NCCC(=O)N1CCCCCC1)Nc1ccc(OC(F)(F)F)cc1
+62,20,O=C(NCCC(=O)N1CCCCCC1)Nc1ccc(OC(F)(F)F)cc1
+63,0,CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c(Cl)c2)cc1
+63,1,CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c(Cl)c2)cc1
+63,2,CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c(Cl)c2)cc1
+63,3,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
+63,4,CCCCC(C)C(=O)Nc1ccc(OC)c(OC)c1
+63,5,CCCCC(C)C(=O)Nc1ccc(OC)c(OC)c1
+63,6,CCCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,7,CCCCCC(=O)c1ccc(OC(F)(F)F)cc1
+63,8,CCCCCC(=O)c1ccc(OCC(=O)O)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,13,CCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,16,CCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,17,CCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,18,CCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,19,CCCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,20,CCCCCCCCCCC(=O)c1ccc(O)c(O)c1
+64,0,CC(=O)CC(N)c1ccccc1
+64,1,CC(=O)CC(N)c1ccccc1
+64,2,CC(=O)CC(N)c1ccccc1
+64,3,CC(=O)CCN(C)c1ccccc1
+64,4,CCC(C)C(N)(CO)c1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(C)(N)Cc1ccccc1
+64,12,CCC(C)C(C)NCc1ccccc1
+64,13,CCC(C)C(C)CN
+64,14,CCC(C)CC(=O)NCc1ccccc1
+64,15,CCC(C)CC(=O)NCc1ccccc1
+64,16,CCC(C)CC(=O)NCc1ccccc1
+64,17,CCC(C)CC(=O)NCc1ccccc1
+64,18,CCC(C)CC(=O)NCc1ccccc1
+64,19,CCC(C)(CCCC(C)C)NC=O
+64,20,CCC(C)(CC)C(=O)NCCc1ccccc1
+65,0,CCOC(=O)c1ccc(C(=NO)c2ccccc2)cc1
+65,1,CCOC(=O)c1ccc(C(c2ccccc2)C(O)c2ccccc2)cc1
+65,2,CCOC(=O)c1ccc(C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
+65,3,CCOC(=O)c1ccc(C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
+65,4,CCOC(=O)c1ccc(C(C)=NNC(N)=S)cc1
+65,5,CCOC(=O)CC(c1ccccc1)C(c1ccccc1)P(=O)(OCC)OCC
+65,6,CCCCC(=O)Nc1ccccc1C(C)C
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,12,CCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,13,CCCCCC(=O)NCCc1ccccc1C
+65,14,CCCCCC(=O)NCCc1ccccc1C
+65,15,CCCCCC(=O)NCCc1ccccc1C
+65,16,CCCCCC(=O)NCCCc1ccccc1
+65,17,CCCCCCCC(=O)NCCc1ccccc1
+65,18,CCCCCCCCCC(=O)CC(=O)c1ccccc1
+65,19,CCCCCCCCCC(=O)CC(=O)c1ccccc1
+65,20,CCCCCCCCCC(=O)CC(=O)c1ccccc1
+66,0,OCC1OC(n2cnc3c(Nc4ccccc4Nc4nc5ccccc5o4)nc(Cl)nc32)C(O)C1O
+66,1,OCC1OC(n2cnc3c(Nc4ccccc4Nc4nc5ccccc5o4)nc(Cl)nc32)C(O)C1O
+66,2,OCC1OC(n2cnc3c(Nc4ccccc4Nc4nc5ccccc5o4)nc(Cl)nc32)C(O)C1O
+66,3,OCC1OC(n2cnc3c(Nc4nc5c(C(F)(F)F)cccc5s4)ncnc32)C(O)C1O
+66,4,COc1ccc(N2CCC(n3cc(C(C)(C)C)nn3)C2=O)cc1
+66,5,COc1ccc(N2CCC(CNc3nncc(-c4c(C)cc(C)cc4C)n3)C2=O)cc1
+66,6,COc1ccc(Nc2c(-c3ccccc3N(C)CCN(C)C)c(C)nc3ncnn23)cc1
+66,7,CCOc1ccc(N2CCC(CNc3nncc(-c4c(C)cc(C)cc4C)n3)C2)cc1
+66,8,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,9,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(Cc4ccccc4OC)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(NC(=O)CCn2nc(-c3ccccc3Cl)ccc2=O)cc1
+66,15,CCOc1ccc(NC(=O)CCn2nc(-c3ccccc3Cl)ccc2=O)cc1
+66,16,CCOc1ccc(NC(=O)CCn2nc(-c3ccccc3Cl)ccc2=O)cc1
+66,17,CCOc1ccc(NC(=O)CCn2nc(-c3ccccc3C)oc2=O)cc1
+66,18,CCOc1ccc(NC(=O)CCn2nc(-c3ccccc3C(F)(F)F)oc2=O)cc1
+66,19,CCOc1ccc(NC(=O)CCCn2nc(-c3ccccc3F)oc2=O)cc1
+66,20,CCOc1ccc(NC(=O)CCCn2nc(-c3ccccc3F)oc2=O)cc1
+67,0,O=C(O)CN(CCOc1ccccc1)C(=S)NC1CCCCC1
+67,1,O=C(O)CN(CCOc1ccccc1)C(=S)NC1CCCCC1
+67,2,O=C(O)CN(CCOCc1ccccc1)C(=S)NC1CCCCC1
+67,3,O=C(O)CN(CCOCc1ccccc1)C(=S)NC1CCCCC1
+67,4,O=C(O)CNC(NCC1CCCO1)c1ccccc1
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCCO
+67,12,COC(=O)CCNCC(O)COc1ccccc1
+67,13,COC(=O)CCNCC(O)COc1ccccc1
+67,14,COCCCNC(=O)NCCO
+67,15,COCCCNC(=O)NCCCO
+67,16,COCCCNC(=O)NCCCO
+67,17,COCCCNCC(O)COCc1ccccc1
+67,18,COCCCNCC(O)COCc1ccccc1
+67,19,COCCCNCC(O)COCc1ccccc1
+67,20,COCCCNCCCNC(=O)OC(C)(C)C
+68,0,CCC(c1c(Cl)cccc1Cl)C(CN1CCN(C2CCN(Cc3ccc(OC)cc3)CC2)CC1)c1ccc(OCCCCO)cc1
+68,1,CCC(c1c(Cl)cccc1Cl)C(CN1CCN(C2CCN(Cc3ccc(OC)cc3)CC2)CC1)c1ccc(OCCCCO)cc1
+68,2,CCC(c1c(Cl)cccc1Cl)C(CN1CCN(C2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)CC1)c1ccc(O)cc1
+68,3,CCC(CC)c1ccnn1C1CCN(Cc2cccc(OCCN3CCN(C)CC3)c2)CC1
+68,4,CCC(CC)c1ccnn1C1CCN(Cc2cccc(OCCN3CCN(C)CC3)c2)CC1
+68,5,CCC(CC)c1ccnn1C1CCN(Cc2cccc(OCCN3CCN(C)CC3)c2)CC1
+68,6,CCC(CC)c1cc2cc(OCCN3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
+68,7,CCC(CC)c1cc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(F)(F)F)c(OC)c3)CC2)n1
+68,12,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(F)(F)F)c(OC)c3)CC2)n1
+68,13,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,14,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,15,CCC(CC)C(=O)NCCc1cn(CCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
+68,16,CCC(CC)C(=O)NCCCn1c(-c2cccc(Cl)c2)cc2cc(N3CCN(CCO)CC3)ncc21
+68,17,CCC(CC)C(=O)NCCCn1c(-c2cccc(Cl)c2)cc2cc(N3CCN(CCO)CC3)ncc21
+68,18,CCC(CC)CC(=O)NCCCn1ccc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21
+68,19,CCC(CC)CC(=O)NCCCn1c(-c2cccc(Cl)c2)cc2cc(S(=O)(=O)NCCCCCCCCN)ccc21
+68,20,CCC(CC)CC(=O)NCCCNc1cccc(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
+69,0,O=C(Nc1ccc(N2CCOCC2)cc1)C1CN(CC=Cc2ccccc2)CC12CCN(Cc1ccccc1)C2
+69,1,O=C(Nc1ccc(N2CCOCC2)cc1)c1nc2ccc(Nc3c(NCc4ccccc4)c(=O)c3=O)cc2s1
+69,2,O=C(Nc1ccc(N2CCOCC2)cc1)c1nc2ccc(Nc3c(NCc4ccccc4)c(=O)c3=O)cc2s1
+69,3,O=C(Nc1ccc(N2CCOCC2)cc1)c1nc2ccc(Nc3c(NCc4ccccc4)c(=O)c3=O)cc2s1
+69,4,COc1cc(NC(=S)Nc2ccc3nc(NCCN4CCOCC4)sc3c2)ccc1Br
+69,5,COc1cc(NC(=S)Nc2ccc3nc(NCCN4CCOCC4)sc3c2)ccc1Br
+69,6,COC(=O)c1cc(Nc2nc3nc(Nc4ccc(Cl)cc4)nc(NCCN4CCOCC4)c3s2)ccc1Cl
+69,7,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(C)=O)ccc21
+69,8,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(C)=O)ccc21
+69,9,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCCNC(=O)c2ccc(Cl)cc2Cl)c(=O)c1=O
+69,13,CC(C)Nc1c(NCCNC(=O)c2ccc(Cl)cc2Cl)c(=O)c1=O
+69,14,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2Cl)S1
+69,15,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,16,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,17,CC(C)NC(=O)Nc1nc2ccc(CCNC(=O)C3CC3)cc2s1
+69,18,CC(C)NC(=O)NCCCn1nc(-c2ccc(Cl)cc2)oc1=O
+69,19,CC(C)NC(=O)NCCCn1nc(-c2ccc(Cl)cc2)oc1=O
+69,20,CC(C)NC(=O)NCCCn1nc(-c2ccc(Cl)cc2)oc1=O
+70,0,O=P(O)(O)C(Nc1ccccc1)Oc1ccccc1O
+70,1,O=P(O)(O)C(Nc1ccccc1O)P(=O)(O)O
+70,2,O=P(O)(O)C(Nc1ccccc1O)P(=O)(O)O
+70,3,O=P(O)(O)C(Nc1ccccc1O)P(=O)(O)O
+70,4,O=P(O)(O)C(NC(O)CO)P(=O)(O)O
+70,5,O=P(O)(O)C(O)NC(CO)P(=O)(O)O
+70,6,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,7,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,8,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NCP(=O)(O)O)c1OC
+70,12,COc1cccc(NCP(=O)(O)O)c1OC
+70,13,COc1cccc(NCP(=O)(O)O)c1OC
+70,14,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,15,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,16,COCC(=O)Nc1cccc2ccccc12
+70,17,COCC(=O)Nc1cccc2ccccc12
+70,18,COCC(=O)Nc1cccc2ccccc12
+70,19,CCN(CC)CCOC(=O)P(=O)(O)O
+70,20,CCN(CC)CCOC(=O)P(=O)(O)O
+71,0,Cn1c(Nc2ccc(Cl)cc2)c(-c2ccccc2)sc1=O
+71,1,Cn1c(Nc2ccc(Cl)cc2)c(-c2ccccc2)sc1=O
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,19,Cn1c(Cc2ccc(Cl)cc2)csc1=O
+71,20,Cn1c(Cc2ccc(Cl)cc2)csc1=O
+72,0,O=C(Oc1ccccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(OCc1ccccc1)c1ccco1
+72,14,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,15,COc1c(C)cccc1O
+72,16,COc1c(C)cccc1O
+72,17,COc1c(C)cccc1O
+72,18,COc1c(C)cccc1O
+72,19,COc1c(C)cccc1O
+72,20,COCC(=O)Nc1ccccc1Cl
+73,0,CC(CN1CCCCC1)NC(=S)NC1C2(CCCC3(CCCCC3)C2)CC2(CCC(O)(c3ccccc3)CC2)C(C)C12CCCCC2
+73,1,CC(CN1CCCCC1)NC(=S)NC1C2(CCCC3(CCCCC3)C2)CC2(CCC(F)(F)CC2)C(F)C12CCCC1(CCCCC1)C2
+73,2,CC(CN1CCCCC1)NC(=S)NC1C2(CCCC3(CCCCC3)C2)CC2(CCC(F)(F)CC2)C(F)C12CCCC1(CCCCC1)C2
+73,3,CC(CN1CCCCC1)NC(=S)NC1C2(CCCC3(CCCCC3)C2)CC2(CCC(F)(F)CC2)C(F)C12CCCC1(CCCCC1)C2
+73,4,CC(CN1CCCCC1)NC(=S)NC1C2(CCCC3(CCCCC3)C2)CC2(CCC(F)(F)CC2)C(F)C12CCCC1(CCCCC1)C2
+73,5,CC(C)NCC(C)OC1(CN2CCOCC2)CCCCC1
+73,6,CC(C)NCC(C)OC(CN1CCOCC1)c1ccccc1
+73,7,CC(C)NCC(C)OC(=O)Nc1ccccn1
+73,8,CC(C)NCC(C)OC(=O)Nc1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,12,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,13,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,14,CCC(N)CNC(C(=O)O)C(C)C
+73,15,CCC(N)CNC(=O)c1cnccn1
+73,16,CCCN(CCC)C(=O)NCC(F)(F)F
+73,17,CCCN(CCC)C(=O)NCC(F)(F)F
+73,18,CCCN(CCC)C(=O)Cn1nnc(-c2ccncc2)n1
+73,19,CCCN(CCC)C(=O)Cn1nnc(-c2ccncc2)n1
+73,20,CCCN(CCC)C(=O)Cn1nnc(-c2ccncc2)n1
+74,0,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cc2ccccc2o1
+74,1,CN1CCN(c2nc3ccccc3c3c2sc2ccc(C(=O)N4CCCCC4)cc23)CC1
+74,2,CN1CCN(c2nc3ccccc3c3c2sc2ccc(C(=O)N4CCCCC4)cc23)CC1
+74,3,CN1CCN(c2nc3ccccc3c3c2sc2ccc(C(=O)N4CCCCC4)cc23)CC1
+74,4,CN1CCN(Cc2coc3cc(N4CCCCC4)c4ccccc4c23)CC1
+74,5,CN1CCN(Cc2coc3cc(N4CCCCC4)c4ccccc4c23)CC1
+74,6,CN1CCN(Cc2coc3cc(N4CCCCC4)c4ccccc4c23)CC1
+74,7,CN1CCN(C(=O)c2cc3ccc(CN4CCCC4)cc3s2)CC1
+74,8,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccc3ccccc3c2)C1
+74,9,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,12,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,13,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,14,CN1CCN(CCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
+74,15,CN1CCN(CCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
+74,16,CN1CCN(CCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
+74,17,CN1CCN(CCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
+74,18,CN1CCN(CCCC(=O)NC2C=CS(=O)(=O)C2)CC1
+74,19,CN1CCN(CCCC(=O)NC2C=CS(=O)(=O)C2)CC1
+74,20,CN1CCN(CCCC(=O)NC2C=CS(=O)(=O)C2)CC1
+75,0,O=C(Nc1ccccc1F)N1CCN(c2c(O)cccc2O)CC1
+75,1,O=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1F
+75,2,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,3,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,4,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,5,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,6,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,7,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,8,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)NC1CCS(=O)(=O)C1
+75,16,CNC(=O)NC1CCS(=O)(=O)C1
+75,17,CNC(=O)NCc1ccccc1F
+75,18,CNC(=O)NCc1ccccc1F
+75,19,CNC(=O)NCc1ccccc1F
+75,20,CNC(=O)NCc1ccccc1F
+76,0,ON=C(Cc1ccccc1)C1SCCCS1
+76,1,ON=CC1CSCCS1
+76,2,O=c1[nH]c(=S)[nH]c(Cc2ccccc2)c1-c1ccccc1
+76,3,O=c1[nH]c(=S)[nH]c(Cc2ccccc2)c1-c1ccccc1
+76,4,O=c1nc(-c2ccccc2)ss1
+76,5,O=c1nc(-c2ccccc2)ss1
+76,6,O=c1nc(Cc2ccccc2)ss1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,CNC(=O)CCC1SCCCS1
+76,15,CNC(=O)CCCC1SCCCS1
+76,16,CNC(=O)CCCC1SCCCS1
+76,17,CNC(=O)CCCC1SCCCS1
+76,18,CNC(=O)CCCCc1ccccc1
+76,19,CNC(=O)CCCCc1ccccc1
+76,20,CNC(=O)CCCCC1SCCCS1
+77,0,O=C(c1ccccc1O)N1CCN(Cc2ccccc2Cl)CC1
+77,1,O=C(COc1ccccc1Cl)N1CCN(Cc2ccccc2Cl)CC1
+77,2,O=C(COc1ccccc1Cl)NN=Cc1ccc(C(F)(F)F)s1
+77,3,O=C(COc1ccccc1Cl)NN=Cc1ccc(C(F)(F)F)s1
+77,4,O=C(COc1ccccc1Cl)NN=Cc1ccc(C(F)(F)F)s1
+77,5,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,6,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,7,O=C(COCc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,12,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,13,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,14,O=C(NCCCc1ccccc1Cl)c1ccco1
+77,15,O=C(NCCCc1ccccc1Cl)c1ccco1
+77,16,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,17,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,18,O=C(NCCCCc1ccccc1)c1ccc(Cl)o1
+77,19,O=C(NCCCCc1ccccc1)c1cccnc1Cl
+77,20,O=C(NCCCCCCn1ccnc1)Oc1c(Cl)cccc1Cl
+78,0,CC(C)Oc1c2c(nn1C(C)(C)C)Cc1ccccc1-c1ccccc1-2
+78,1,CC(C)(C)n1nc(C(=O)Nc2ccc(O)cc2)c2c1-c1ccccc1SC2
+78,2,CC(C)(C)n1nc(C(=O)Nc2ccc(O)cc2)c2c1-c1ccccc1SC2
+78,3,CC(C)(C)n1nc(C(=O)Nc2ccc(F)cc2)c(Oc2ccccc2)c1O
+78,4,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,14,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,15,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,16,CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1
+78,17,CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1
+78,18,CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1
+78,19,CC(C)(C)C(=O)NCCC(=O)Nc1ccc(F)cc1
+78,20,CC(C)(C)C(=O)NCCC(=O)Nc1ccc(F)cc1
+79,0,COc1ccc2oc(-c3ccccc3)c(CO)c(=O)c2c1
+79,1,COc1cccc2c1C(c1ccccc1)C=C(c1ccccc1)O2
+79,2,COc1cccc2c1C(c1ccccc1)C=C(c1ccccc1)O2
+79,3,COc1cc(-c2nnc(-c3ccccc3)c3ccccc23)cc(OC)c1OC
+79,4,COc1cc(-c2nnc(-c3ccccc3)c3ccccc23)cc(OC)c1OC
+79,5,COc1cc(-c2nnc(-c3ccccc3)c3ccccc23)cc(OC)c1OC
+79,6,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+79,7,CCOC(=O)c1c(C(C)C)sc2ccccc12
+79,8,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C(=O)CCc1ccccc1
+79,15,CCOC(=O)C(=O)CCc1ccccc1
+79,16,CCOC(=O)C(=O)CCc1ccccc1
+79,17,CC=CC(=O)CCc1csc(C)n1
+79,18,CC=CC(=O)CCc1csc(C)n1
+79,19,CC=CC(=O)CCCc1ccccc1
+79,20,CC=CC(=O)CCCc1ccccc1
+80,0,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)cc1
+80,1,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2nncs2)cc1
+80,2,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2nncs2)cc1
+80,3,COc1ccc(OC)c(C(=O)C=CN(C)Cc2ccccc2)c1
+80,4,COc1ccc(OC)c(C(=O)C=CN(C)Cc2ccccc2)c1
+80,5,COc1ccc(OC)c(C(=O)C=CN(C)Cc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=C(C(=O)NCc2ccccc2)C(=O)c2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,15,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,16,COc1ccc(OC)c(CCC(=O)Nc2nncs2)c1
+80,17,COc1ccc(OC)c(CCC(=O)Nc2nncs2)c1
+80,18,COc1ccc(OCCCC(=O)Nc2nncs2)cc1
+80,19,COc1cccc(NC(=O)CCC(=O)NC2CCS(=O)(=O)C2)c1
+80,20,COc1cccc(NC(=O)CCC(=O)NCc2cccs2)c1
+81,0,COc1cccc(NC(=O)N2CCc3cc(Oc4nccc(C(F)(F)F)n4)ccc32)c1
+81,1,COc1cccc(NC(=O)N2CCc3cc(Oc4nccc(C(F)(F)F)n4)ccc32)c1
+81,2,COc1cccc(NC(=O)N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c1
+81,3,COc1cccc(NC(=O)N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c1
+81,4,COc1cccc(NC(=O)N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c1
+81,5,COc1cccc(NC(=O)N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c1
+81,6,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)c1
+81,7,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC(C)C)cc3)c3c(Nc4cccc(Cl)c4)ncnc23)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,13,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,14,COCCNC(=O)Nc1ccc(-c2nc3c(c(Nc4ccc(OC)cc4)n2)CCNC3)cc1
+81,15,COCCNC(=O)Nc1ccc(-c2nc3c(c(Nc4ccc(OC)cc4)n2)CNC3)cc1
+81,16,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,17,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,18,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(C)cc3)n2)cc1
+81,19,COCCNC(=O)Cn1c(=O)cc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
+81,20,COCCNC(=O)Cn1c(=O)cc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
+82,0,c1ccc(-c2cc3c(-c4ccccc4)cccc3o2)cc1
+82,1,c1ccc(Nc2cc(-c3ccccc3)on2)cc1
+82,2,c1ccc(Nc2cc(-c3ccccc3)on2)cc1
+82,3,c1ccc(Nc2cc(-c3ccccc3)on2)cc1
+82,4,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,14,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,15,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1
+82,16,COc1cccc(-c2csc(NCc3ccccc3)n2)c1
+82,17,COc1cccc(-c2csc(NCc3ccccc3)n2)c1
+82,18,COc1cccc(C=CC(=O)c2ccccc2)c1
+82,19,COc1cccc(C=CC(=O)c2ccccc2)c1
+82,20,COc1cccc(C=CC(=O)c2ccccc2)c1
+83,0,COc1cnc(C2(O)CCN(C(=O)c3cccnc3)CC2)cn1
+83,1,Cc1nonc1CN(C)C(=O)c1cnccc1Br
+83,2,Cc1nonc1CN(C)C(=O)c1cnccc1Br
+83,3,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,4,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,5,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,6,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,7,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,8,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1Cl
+83,12,CCN(CC)CCC(=O)N1CCC=Cc2ncccc21
+83,13,CCN(CC)CCC(=O)Nc1nn[nH]n1
+83,14,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,15,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,16,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,17,CCCCNC(=O)Cc1nn[nH]n1
+83,18,CCCCNC(=O)Cc1nn[nH]n1
+83,19,CCCCNC(=O)Cc1nn[nH]n1
+83,20,CCCCNC(=O)Cc1nn[nH]n1
+84,0,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1Cc1ccc(Cl)cc1
+84,1,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1CCC(=O)O
+84,2,Cc1nn(C)c(OCc2ccc(Cl)cc2)c1C(C)(C)C
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCCc1ccc(Cl)cc1Cl
+84,18,CCNC(=O)OCCc1ccc(Cl)cc1Cl
+84,19,CCNC(=O)OCCCc1ccc(Cl)cc1Cl
+84,20,CCNC(=O)OCCCc1ccc(Cl)cc1Cl
+85,0,O=C1c2cc(Br)ccc2OC2CC3C(O)C(O)C(c4ccc(Br)cc4)N3CC12
+85,1,O=C1CC2(CCN(C3CCOCC3)CC2)Oc2ccc(Br)cc21
+85,2,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,3,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,4,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,5,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,12,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,13,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,14,COC1CC2(CCOC2=O)OC(c2[nH]c3cc(Br)ccc3c2Br)C1O
+85,15,COC1CCOC(c2[nH]c3cc(Cl)cc(Cl)c3c2Br)C1O
+85,16,COC1C(O)C(c2c(Cl)c3cc(Br)ccc3n2C)OC2OC(=O)CC21
+85,17,COC1C2COC(c3c(Cl)c4cc(Br)ccc4n3C)C1(O)CO2
+85,18,COC1CC(COc2ccc(C#N)cn2)OC2C(O)COC12
+85,19,COC1C(COc2ccc(C#N)cn2)OC2CC(=O)c3ccccc3CC2C1O
+85,20,COC1C(COc2ccc(C#N)cn2)OC2CC(=O)c3ccccc3CC2C1O
+86,0,COc1ccc2cc(-c3ccc(O)c(OC)c3)c(=O)n(C(C)=O)c2c1
+86,1,COc1ccc2cc(-c3ccc(O)c(OC)c3)c(=O)[nH]c2c1
+86,2,COc1ccc2cc(-c3ccc(O)c(OC)c3)c(=O)[nH]c2c1
+86,3,COc1ccc2cc(-c3ccc(O)c(OC)c3)c(=O)[nH]c2c1
+86,4,COc1ccc(C2Nc3cc(OC)ccc3C3C=CC(C)(C)C32)cc1
+86,5,COc1ccc(C2Nc3cc(OC)ccc3C3C=CC(C)(C)C32)cc1
+86,6,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,13,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,14,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,15,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
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+87,2,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,3,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,4,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,5,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,6,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,7,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,8,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+87,13,COc1ccccc1NC(=O)CC(C)=NNC(N)=S
+87,14,COc1ccccc1NC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
+87,15,COc1c(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1NC(=O)CCC(=O)Nc1ccccc1
+87,16,COc1c(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1NC(=O)CCC(=O)Nc1ccccc1
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+87,20,COc1c(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1NC(=O)CCC(=O)NCc1ccccc1
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+88,2,O=C(C1CC(=O)N(c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)C1)N1CCN(c2ccccc2OCc2ccccc2)CC1
+88,3,O=C(O)C(Cc1ccc(N2CC(C(=O)N3CCN(c4ccccc4O)CC3)CC2=O)cc1)C(=O)O
+88,4,O=C(C1CC(=O)N(c2ccc(OCCCOc3ccc(Cl)cc3)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,5,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C#CC3(O)CCCN4CCCCC43)cc2)C1
+88,6,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C#CC3(O)CCCN4CCCCC43)cc2)C1
+88,7,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCCCN3CCC(O)(c4ccccc4)CC3)cc2)C1
+88,8,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc(-c3nc4c(Cl)cccc4[nH]3)cc2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,12,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)CCc2ccc(Cl)cc2)c1
+88,13,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccc(-c2ccccc2C(F)(F)F)cc1
+88,14,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCCCCC(=O)Nc1cccc(Cl)c1
+88,15,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCCCCC(=O)Nc1cccc(Cl)c1
+88,16,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCc1ccc(Cl)cc1Cl
+88,17,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCCc1csc(-c2cccc(Br)c2)n1
+88,18,O=C(NCCCC(=O)N1c2ccccc2Sc2ccccc21)c1cccc(C(=O)Nc2ccc(Br)cc2)c1
+88,19,COc1ccccc1CNC(=O)CCC(=O)NNC(=O)c1cccc(C(F)(F)F)c1
+88,20,COc1ccccc1CNC(=O)CCC(=O)NNC(=O)c1cccc(C(F)(F)F)c1
+89,0,O=C1NC(c2ccccc2)(c2ccccc2)CN1c1cccc(C(F)(F)F)c1
+89,1,O=C1NCCN1C(c1ccccc1)c1cccc(O)c1
+89,2,O=C1NCCN1C(c1ccccc1)c1cccc(O)c1
+89,3,O=c1[nH]c2ccccc2n1C(c1ccccc1)c1cccc(Cl)c1
+89,4,O=c1[nH]c2ccccc2n1C(c1ccccc1)c1cccc(Cl)c1
+89,5,O=C1NCCN1C(c1ccccc1)c1cccc(Cl)c1
+89,6,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,7,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=C1NCCN1CC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
+89,13,O=C(CN1CCNC1=O)c1ccccc1F
+89,14,O=C(NN=Cc1ccccc1F)NC(c1ccccc1)c1ccccc1
+89,15,O=C(NN=Cc1ccccc1F)NC(c1ccccc1)c1ccccc1
+89,16,O=C(NN=Cc1ccccc1F)NC(c1ccccc1)c1ccccc1
+89,17,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+89,18,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+89,19,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+89,20,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+90,0,COc1ccc2c(c1)C(O)(c1ccc(O)c(OC)c1)C1(CCC(O)CC1)N2
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+90,2,COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)C1(CCC(O)CC1)N2
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+90,4,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3C(OC(C)=O)C23CCC(O)C2(CNc4ccccc42)C3)cc1
+90,5,COc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1
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+90,7,COc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1
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+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
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+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
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+90,15,COc1cccc(OC(=O)c2ccc(Cl)cc2)c1
+90,16,COc1cccc(OC(=O)C(C)(C)OC)c1
+90,17,COc1cccc(OC(=O)C(C)(C)OC)c1
+90,18,COc1cccc(OC(=O)C(C)(C)C)c1
+90,19,COc1cccc(OC(=O)C(C)(C)C)c1
+90,20,CCOC(=O)c1cc2cc(O)ccc2[nH]1
+91,0,CS(=O)(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
+91,1,CS(=O)(=O)c1cc(C(O)COP(=O)(O)O)c2cc(OCc3ccc(F)c(F)c3)ccc2c1
+91,2,CS(=O)(=O)c1cc(C(O)(C#Cc2ccc(OC(F)(F)F)cc2)C(F)(F)F)c2nccnc2c1
+91,3,CS(=O)(=O)c1cc(C(O)(C#Cc2ccc(OC(F)(F)F)cc2)C(F)(F)F)ccc1F
+91,4,CS(=O)(=O)c1cc(C(O)(C#Cc2ccc(F)c(F)c2)C(F)(F)F)c2ccccc2c1
+91,5,CS(=O)(=O)c1cc(C(O)(C#Cc2ccc(F)c(F)c2)C(F)(F)F)c2ccccc2c1
+91,6,CS(=O)(=O)c1cc(C2=C(O)OC(CO)(CO)CC2=O)ccc1O
+91,7,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CO)ccc1COC1OC(CO)C(O)C(O)C1O
+91,8,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CO)ccc1COC1OC(CO)C(O)C(O)C1O
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,12,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,13,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,14,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,15,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,16,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,17,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2)cc1
+91,18,N=C(N)c1ccc(C#CC#Cc2cnc(O)nc2O)cc1
+91,19,N=C(N)c1ccc(C#CC#Cc2cnc(O)nc2O)cc1
+91,20,N=C(N)c1ccc(C#CC#Cc2cnc(O)nc2O)cc1
+92,0,CC(C)c1n[nH]c2c(Nc3cccc(C(N)=O)c3)ncnc12
+92,1,CC(C)c1n[nH]c2c(Nc3cccc(C(N)=O)c3)ncnc12
+92,2,CC(C)c1n[nH]c2c(Nc3cccc(C(N)=O)c3)ncnc12
+92,3,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,4,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,5,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,6,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,7,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,8,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)NCc1ccc2cnn(-c3ccccc3)c2c1)n1ccnc1
+92,12,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(c1ccccc1)c1ccccc1
+92,13,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1CC
+92,14,CCC(C)C(Nc1ncnc2ccc(-c3sc(C)nc3C)cc12)C(=O)O
+92,15,CCC(C)C(NC(=O)c1cccc(Cn2c(C)c[nH]c2=O)c1)C(=O)O
+92,16,CCC(C)C(NC(=O)c1cccc(Cn2c(C)c[nH]c2=O)c1)C(=O)O
+92,17,CCC(C)C(NC(=O)Cn1c(-c2ccccc2)c(C)nc(Nc2cccc(C)c2)c1=O)C(=O)O
+92,18,CCC(C)C(NC(=O)Cc1ccc2cn[nH]c2c1)C(=O)Nc1nncs1
+92,19,CCC(C)CNC(=O)c1cccc(Cn2c(C)c[nH]c2=O)c1
+92,20,CCC(C)CNC(=O)Cc1csc(Nc2cccc(C)c2)n1
+93,0,Oc1ccc2c(c1)nc(N(CCN1CCCC1)Cc1ccccc1)c1cccn12
+93,1,Oc1ccc2nc(N(CCN3CCCC3)Cc3ccccc3)c3nnc(C(F)(F)F)n3c2c1
+93,2,Oc1ccc2nc(N(CCN3CCOCC3)Cc3ccccc3)c3nnc(C(F)(F)F)n3c2c1
+93,3,Oc1ccc2nc(N(CCN3CCOCC3)Cc3ccccc3)c3nnc(C(F)(F)F)n3c2c1
+93,4,O=c1[nH]c(N2CCCC2)nc2c1cnn2CCCN1CCOCC1
+93,5,O=c1[nH]c(N2CCCC2)nc2c1cnn2CCCN1CCOCC1
+93,6,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCn1cncn1)CC2
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCn1cncn1)CC2
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,12,O=c1cc(NCc2cccnc2)nc2c(-c3nc4ccccc4s3)cccn12
+93,13,Cn1cc(CN(Cc2cccnc2)Cc2nnnn2-c2ccccc2)c2ccccc21
+93,14,Cn1cc(CNC(=O)c2cnccn2)c2ccc(CN3CCN(c4ccccn4)CC3)cc21
+93,15,Cn1cc(CNC(=O)CCn2cncn2)c2ccccc21
+93,16,Cn1cc(CNC(=O)CCn2cncn2)c2ccccc21
+93,17,CNc1cc(Cn2sc3nc(C)cc(C)c3c2=O)ncn1
+93,18,CNc1cc(CNC(=O)c2cnc(C)cn2)nc(-c2ccccc2)n1
+93,19,CNc1nccnc1C(=O)NCCCn1cncn1
+93,20,CNc1nccnc1C(=O)NCCCn1cncn1
+94,0,O=C(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OCCO2
+94,1,O=C(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OCCO2
+94,2,O=C(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OCCO2
+94,3,O=C(COc1ccc2c(c1)OCO2)N1CCC(O)CC1
+94,4,O=C(COc1ccc2c(c1)OCO2)N1CCC(O)CC1
+94,5,O=C(COc1ccc2c(c1)OCO2)N1CCC(O)CC1
+94,6,O=C(COc1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1
+94,7,O=C(COc1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1
+94,8,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,12,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,13,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,14,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,15,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,16,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,17,O=C(COCc1ccc(F)cc1)Nc1ccncc1
+94,18,O=C(CNC(=O)c1ccco1)Nc1ccc(F)cc1
+94,19,O=C(CNC(=O)c1ccco1)Nc1ccc(F)cc1
+94,20,O=C(CNCc1ccco1)Nc1ccc(F)cc1
+95,0,Fc1ccc(Nc2nccc(Oc3ccc(Cl)cc3)n2)cc1
+95,1,Fc1ccc(Nc2nccc(Oc3ccc(Cl)cc3)n2)cc1
+95,2,FC(F)(F)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
+95,3,FC(F)(F)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
+95,4,FC(F)(F)c1ccc(Nc2ncc(Br)cn2)cc1
+95,5,CNC(=O)c1cc(Oc2ccc(Cl)cc2)ccn1
+95,6,CNC(=O)c1cc(Oc2ccc(Cl)cc2)ccn1
+95,7,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,8,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,9,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)CCn1cc(Br)cn1
+95,12,CNC(=O)CCn1cc(Br)cn1
+95,13,CNC(=O)CCn1cc(Br)cn1
+95,14,NCCCNC(=O)c1ccc2ccccc2n1
+95,15,NCCCNC(=O)c1ccccn1
+95,16,NCCCNC(=O)c1ccccn1
+95,17,NCCCNC(=O)c1ccccn1
+95,18,NCCCNC(=O)c1ccccn1
+95,19,NCCCNC(=O)c1ccccn1
+95,20,NCCCNC(=O)c1ccccn1
+96,0,Oc1nnc(-c2ccccc2)n1-c1cc(OCc2ccccc2)c(-c2ccccc2)cc1C1CCCCC1
+96,1,CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCN(Cc1ccccc1)c1ccccc1
+96,2,CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCN(Cc1ccccc1)Cc1ccccc1
+96,3,CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCN(c1ccccc1)c1ccccc1
+96,4,CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCN(c1ccccc1)c1ccccc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..af892008b324e11a8047d234ab3183c298ed307c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_8.csv
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+23,19,O=C(CSc1ccccc1Cl)C(=O)Oc1ccccc1
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+25,5,CC(C)CN(c1cc(O)ccn1)C1CCOCC1O
+25,6,CC(C)CN(c1cc(O)ccn1)C1CCOCC1=O
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+25,20,COc1ccccc1C(=O)Nc1cccc2cccnc12
+26,0,CCCCCCCC(O)C#CC1(O)CCCCC1
+26,1,CCCCCCCCOC(C)C1=CC(O)CC1
+26,2,CCCCCCCCOC(C)C1=CCCC1
+26,3,CCCCCCCCOC(C)C1=CCCC1
+26,4,CCCCCCCCOS(C)(=O)=O
+26,5,CCCCCCCCOS(C)(=O)=O
+26,6,CCCCCCCCOS(C)(=O)=O
+26,7,CCCCCCCCOS(C)(=O)=O
+26,8,CCCCCCCCOS(C)(=O)=O
+26,9,CCCCCCCCOS(C)(=O)=O
+26,10,CCCCCCCCOS(C)(=O)=O
+26,11,CCCCCCCCOS(C)(=O)=O
+26,12,CCCCCCCCOS(C)(=O)=O
+26,13,CCCCCCCCS(=O)(=O)O
+26,14,CCCCCCCCS(=O)(=O)O
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+26,19,CCCCCCCCS(=O)(=O)O
+26,20,CCCCCCCCS(=O)(=O)O
+27,0,CCCCc1cc(N2CCC(CC)(c3ccc(OC)cc3)CC2)nc(N)n1
+27,1,CCCCc1cc(N2CCC(CC)(c3ccc(OC)cc3)CC2)nc(N)n1
+27,2,CCCCc1cc(N2CCC(CC)(c3ccc(OC)cc3)CC2)nc(N)n1
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+27,5,CCCCc1noc(C(C)N2CCC(N(C)C)CC2)n1
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+27,7,CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C
+27,8,CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C
+27,9,CCCCC1c2ncn(C)c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,10,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
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+28,2,CCOC(=O)N(C(=N)Nc1ccccc1Br)C1CCCC(c2ccccc2)C1
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+28,4,CCOC(=O)N(C(=N)Nc1ccccc1Br)C1CCCCC1
+28,5,CCOC(=O)N(C(=N)Nc1ccccc1Br)C1CCCCC1
+28,6,CCOC(=O)N(C(=N)Nc1ccccc1Br)c1ccccc1C
+28,7,CCOC(=O)N(C(=O)OCC)c1ccccc1Sc1nc2ccccc2s1
+28,8,CCOC(=O)N(C(=O)OCC)c1ccc2ccc[n+]([O-])c2c1
+28,9,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,10,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
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+59,8,COc1cccc(N(CC(C)n2ccnc2)S(C)(=O)=O)c1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)=O)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,14,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,15,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,16,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,17,COc1ccccc1NC(=O)c1ccc(Cl)cc1
+59,18,COc1ccccc1NC(=O)c1ccc(Cl)cc1
+59,19,COc1ccccc1NC(=O)c1ccc(Cl)cc1
+59,20,COc1ccccc1NC(=O)c1ccc(Cl)cc1
+60,0,O=C(CCCCCNCC(O)COc1ccccc1)NCC(F)(F)F
+60,1,O=C(CCCCCNCC(O)COc1ccccc1)NCC(F)(F)F
+60,2,O=C(CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)NCc1ccccc1
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,15,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,16,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,17,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,18,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,19,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,20,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+61,0,O=C(Cn1cc(C(=O)C(=O)NC2C3(CCCCC3)CC3(CCC(F)(F)CC3)C(O)C23CCCCC3)c2ccccc21)NCc1cccc(F)c1
+61,1,O=C(Cn1cc(C(=O)C(=O)NC2C3(CCCCC3)CC3(CCC(F)(F)CC3)C(O)C23CCCCC3)c2ccccc21)NCc1cccc(F)c1
+61,2,O=C(Cn1cc(C=CC(=O)N2CCC(F)(F)CC2)c2ccccc21)Nc1cccc(F)c1
+61,3,O=C(Cn1cc(C=CC(=O)c2cccc(F)c2)c2ccccc21)NC1C2(CCC(O)CC2)CC(F)(F)CC12CCC(O)CC2
+61,4,O=C(Cn1cc(C=CC(=O)c2cccc(F)c2)c2ccccc21)NC1C2(CCC(O)CC2)CC(F)(F)CC12CCC(O)CC2
+61,5,O=C(Cn1cc(C=CC(=O)c2cccc(F)c2)c2ccccc21)NC1C2(CCC(O)CC2)CC(F)(F)CC12CCC(O)CC2
+61,6,O=C(NCC1CCC(C(=O)NCCN2CCOCC2)CC1)c1cccc(F)c1F
+61,7,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2ccc(Br)cn2)CC1
+61,8,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,9,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
+61,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
+61,13,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
+61,14,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
+61,15,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1F
+61,16,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1F
+61,17,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1
+61,18,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1
+61,19,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1
+61,20,O=C(NCCCn1c2c(c3ccc(F)cc31)C(=O)CCC2)c1cccc(F)c1
+62,0,O=C(NCC1CCNCC1)c1ccn(-c2ccc(OC(F)(F)F)cc2)n1
+62,1,O=C(NCC1CCNCC1)c1ccn(-c2ccc(OC(F)(F)F)cc2)n1
+62,2,O=C(NCC1CCNCC1)c1ccn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
+62,3,O=C(NCC1CCNCC1)c1ccn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
+62,4,O=C(NCC1CCNCC1)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
+62,5,O=C(NCC1CCNCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
+62,6,O=C(NCC1CCNCC1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
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+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
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+62,14,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,15,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,16,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,17,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,18,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,19,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,20,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+63,0,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,1,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
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+63,4,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,5,CCCCCCCC(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
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+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
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+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
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+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
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+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
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+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,20,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
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+64,1,CCC(C)C(CO)NCc1ccccc1
+64,2,CCC(C)C(CO)NCc1ccccc1
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+64,4,CCC(C)C(C)NCc1ccccc1
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+66,0,c1ccc(C(Nc2cc(N3CCCC3)ncn2)c2ccccc2CNCCc2ccccn2)cc1
+66,1,CCOc1ccc2nc(NC(Cc3cn(C)c4ccccc34)C(=O)O)sc2c1
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+67,0,COC(C)CNCC(O)COC(C)C
+67,1,COC(=O)CCNC(N)=NCCO
+67,2,COC(=O)CCNC(N)=NCCO
+67,3,COC(=O)CCNC(N)=NCCO
+67,4,COC(=O)CCNC(N)=NCCO
+67,5,COC(=O)CCNC(N)=NCCO
+67,6,COC(=O)CCNC(N)=NCCO
+67,7,COC(=O)CCNC(N)=NCCO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(=S)NCC1CCCO1
+67,14,COC(=O)CCNC(=S)NCC1CCCO1
+67,15,COC(=O)CCNC(=O)NCC1CCCO1
+67,16,COC(=O)CCNC(=O)NCC1CCCO1
+67,17,COC(=O)CNCC(O)COc1ccccc1
+67,18,COCCNC(=O)CN(CCO)C1CCCCC1
+67,19,COCCNC(=O)COCC(C)C
+67,20,COCCNC(=O)COCC(=O)O
+68,0,CCC(CC)C(CN1CCN(c2cc(OC)ccn2)CC1)NC(=O)CNC(=O)c1cccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1
+68,1,CCC(CC)C(CN1CCN(c2cc(OC)ccn2)CC1)NC(=O)CNC(=O)c1cccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1
+68,2,CCC(CC)C(=O)N1CCCC(Nc2cc(-c3ccc(OCCN(C)C)cc3)cc(-c3ccc(Cl)cc3)n2)C1
+68,3,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(NC(=O)CCCCCCC(=O)O)c2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C4CC4)nc4cc(NC(=O)Cc5ccccc5)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,13,CCC(CC)C(=O)Nc1ccc2nc(CCNc3ccnc4cc(Cl)ccc34)[nH]c2c1
+68,14,CCC(CC)C(=O)Nc1ccc2nc(CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)[nH]c2c1
+68,15,CCC(CC)C(=O)Nc1ccc2nc(CCNS(=O)(=O)c3cccc(Cl)c3)n(Cc3ccc(C)o3)c2c1
+68,16,CCC(CC)C(=O)Nc1cccc(-c2nc3cc(Cl)c(Cl)cc3n2C2CCC(C(=O)O)CC2)c1
+68,17,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,18,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,19,CCC(CC)NC(=O)c1cccc(CN2CCN(c3ccc(Oc4cc(Cl)cc(C(F)(F)F)c4)cc3)CC2)n1
+68,20,CCC(CC)NC(=O)c1cccc(CN2CCN(c3ccc(Oc4cc(Cl)cc(C(F)(F)F)c4)cc3)CC2)n1
+69,0,CC(C)Nc1c(Nc2ccc(NC(=S)NCCc3ccccn3)c(Cl)c2)c(=O)c1=O
+69,1,CC(C)Nc1c(Nc2ccc(NC(=S)NCCc3ccccn3)c(Cl)c2)c(=O)c1=O
+69,2,CC(C)Nc1c(Nc2ccc(NC(=S)NCCc3ccccn3)c(Cl)c2)c(=O)c1=O
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+69,13,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+69,14,COC(=O)Cn1nc(-c2nc3ccc(NC(=O)Nc4ccccc4)cc3s2)c2c(N)ncnc21
+69,15,COC(=O)Cn1nc(-c2nc3ccc(NC(=O)Nc4ccccc4)cc3s2)c2c(N)ncnc21
+69,16,COC(=O)Nc1nc2ccc(Cn3nc(-c4ccc(Cl)cc4)oc3=O)cc2s1
+69,17,COC(=O)Nc1nc2ccc(Cn3nc(-c4ccc(Cl)cc4)oc3=O)cc2s1
+69,18,COC(=O)Nc1nc2ccc(Cn3nc(-c4ccc(Cl)cc4)oc3=O)cc2s1
+69,19,COC(=O)Nc1nc2ccc(Cn3nc(-c4ccc(Cl)cc4)oc3=O)cc2s1
+69,20,COC(=O)Nc1nc2ccc(Cn3nc(-c4ccc(Cl)cc4)oc3=O)cc2s1
+70,0,O=P(O)(O)C(CO)NC(O)C(O)C(O)CO
+70,1,O=P(O)(O)C(CO)NC(O)C(O)c1ccccc1
+70,2,O=P(O)(O)C(CO)NC(O)C(O)c1ccccc1
+70,3,O=P(O)(O)C(CO)NC(O)C(O)c1ccccc1
+70,4,O=C(NC(CO)C(F)(F)F)Oc1cccc2ccccc12
+70,5,O=C(NC(CO)C(F)(F)F)Oc1cccc2ccccc12
+70,6,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,7,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,8,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,COc1ccccc1NC(=S)NC1CCOCC1
+70,13,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,14,COc1ccccc1NCP(=O)(O)O
+70,15,COc1ccccc1NCP(=O)(O)O
+70,16,COc1ccccc1NCP(=O)(O)O
+70,17,COc1ccccc1NCP(=O)(O)O
+70,18,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,19,COc1ccccc1NC(=O)COc1ccc(F)cc1
+70,20,COc1ccccc1NC(=O)COc1ccc(F)cc1
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,16,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,17,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,18,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,19,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,20,CN1C(=O)CNc2cc(Cl)ccc21
+72,0,O=C(c1ccco1)N1CCOCC1
+72,1,O=C(c1ccco1)N1CCOCC1
+72,2,O=C(c1ccco1)N1CCOCC1
+72,3,O=C(c1ccco1)N1CCOCC1
+72,4,O=C(c1ccco1)N1CCOCC1
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+73,0,CC(CNC(N)=O)C(O)CNC(C)(C)C
+73,1,CC(CNC(N)=O)c1nc(C(C)(C)C)no1
+73,2,CC(CNC(N)=O)c1nc(C(C)(C)C)no1
+73,3,CC(CNC(N)=O)c1nc(C(C)(C)C)no1
+73,4,CC(CNC(N)=O)c1nc(C(C)(C)C)no1
+73,5,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,6,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,7,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,8,CC(C)NCC(C)NC(=O)c1cnc(O)cn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+73,13,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+73,14,CCN(CC)CC(O)CNC(=O)N1CCOCC1
+73,15,CCN(CC)CC(=O)Nc1nn[nH]n1
+73,16,CCN(CC)CC(=O)Nc1nn[nH]n1
+73,17,CCN(CC)CC(=O)Nc1nn[nH]n1
+73,18,CCN(CC)CCNC(=O)c1cccnc1
+73,19,CCN(CC)CCNC(=O)c1cccnc1
+73,20,CCN(CC)CCNC(=O)c1cccnc1
+74,0,CN(CC1COc2ccccc2O1)C(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21
+74,1,CN(CC1COc2ccccc2O1)C(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21
+74,2,CN(CC1COc2ccccc2O1)C(=O)CN1CC(n2cccn2)CC1c1ccccn1
+74,3,CN(CC1COc2ccccc2O1)C(=O)CN1CCC2(CCN(c3ncccn3)CC2)C1=O
+74,4,CN(CC1COc2ccccc2O1)C(=O)CN1Cc2ccccc2C1=O
+74,5,CN(CC1COc2ccccc2O1)C(=O)Cn1c(=O)c(-c2ccccc2)nc2ccccc21
+74,6,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,7,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,8,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)c3ccccc3)CC21
+74,9,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,14,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,15,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,16,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,17,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,18,CN1CCN(CCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)CC1
+74,19,CN1CCN(CCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)CC1
+74,20,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1
+75,0,CN(C)C=C(c1ccccn1)n1nnc2ccccc21
+75,1,CN(C)C=C[N+](=O)[O-]
+75,2,CNC(=O)NC1(c2ccccc2F)CCCCC1
+75,3,CNC(=O)NC1(c2ccccc2F)CCCCC1
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)Nc1ccccc1I
+75,16,CNC(=O)Nc1ccccc1I
+75,17,CNC(=O)Nc1ccccc1I
+75,18,CNC(=O)Nc1ccccc1I
+75,19,CNS(=O)(=O)c1nnc(Nc2ccccc2F)s1
+75,20,CNS(=O)(=O)c1nnc(Nc2ccccc2F)s1
+76,0,C[N+](C)(CCCCNC(c1ccccc1)c1ccccc1)C1CCCC1
+76,1,C[N+](C)(CCCCNC(c1ccccc1)c1ccccc1)C1CCCC1
+76,2,C[N+](C)(CCCCNC(c1ccccc1)c1ccccc1)C1CCCC1
+76,3,C[N+](C)(C)CCCCNC(c1ccccc1)c1ccccc1
+76,4,C[N+](C)(C)CCCCNC(c1ccccc1)c1ccccc1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(NCCc1ccccc1)C1=CSCCO1
+76,18,O=C(NCCc1ccccc1)C1=CSCCO1
+76,19,O=C(NCCCc1ccccc1)c1csnn1
+76,20,O=C(NCCCc1ccccc1)c1csnn1
+77,0,O=C(Cc1ccccc1Cl)NCC1CCCN(Cc2ccco2)C1
+77,1,O=C(Cc1ccccc1Cl)NCC1CCCN(Cc2ccco2)C1
+77,2,O=C(Cc1ccccc1Cl)NCC1CCN(Cc2ccoc2)CC1
+77,3,O=C(Cc1ccccc1Cl)NCCSC(c1ccccc1)c1ccccc1
+77,4,O=C(Cc1ccccc1Cl)NCCSC(c1ccccc1)c1ccccc1
+77,5,O=C(Cc1ccccc1Cl)NCCSC(c1ccccc1)c1ccccc1
+77,6,O=C(Cc1ccccc1Cl)NCCSC(=S)N1CCCCC1
+77,7,O=C(Cc1ccccc1Cl)NCCSC(=S)N1CCCCC1
+77,8,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(Cl)s1
+78,0,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
+78,1,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
+78,2,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
+78,3,CC(C)(C)C(N)C(=O)NC1CCCC(c2ccccc2)C1
+78,4,CC(C)(C)C(=O)NC1CCCC(C(N)=O)C1c1ccccc1
+78,5,CC(C)(C)C(=O)NC1CCCC(C(N)=O)C1c1ccccc1
+78,6,CC(C)(C)C(=O)NC1CCCC(C(N)=O)C1c1ccccc1
+78,7,CC(C)(C)C(=O)NC1C2(CCCC3(CCCCC3)C2)C(c2ccc(F)cc2)C(C#N)(c2ccccc2)C2(CCCCN2)C12CCCCN2
+78,8,CC(C)(C)C(=O)NC1C2(CCCC3(CCCCC3)C2)C(c2ccc(F)cc2)C(C#N)(c2ccccc2)C2(CCCCN2)C12CCCCN2
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,15,CC(C)(C)NC(=O)C1CCC(=O)c2cc(O)ccc21
+78,16,CC(C)(C)NC(=O)C1CCC(=O)c2cc(O)ccc21
+78,17,CC(C)(C)NC(=O)C1CCC(=O)c2cc(O)ccc21
+78,18,CC(C)(C)NC(=O)C1CCC(=O)c2cc(O)ccc21
+78,19,CC(C)(C)NC(=O)C1CCC(=O)c2cc(O)ccc21
+78,20,CC(C)(C)NC(=O)C1CCC(=O)c2cc(F)ccc21
+79,0,CC(C)c1cc2c(-c3ccccc3)nc(C3CCCCC3)nc2s1
+79,1,CC(C)c1cc2c(-c3ccccc3)nc(C3CCCCC3)nc2s1
+79,2,CC(C)c1cc2c(-c3ccccc3)nc(C3CCCCC3)nc2s1
+79,3,CC(C)c1cc2c(-c3ccccc3)nc(C3CCCCC3)nc2s1
+79,4,CC(C)c1cc2c(-c3ccccc3)nc(C3CCCCC3)nc2s1
+79,5,CC(C)=Cc1c(C(C)C)sc2ccccc12
+79,6,CC(C)=Cc1c(C(C)C)sc2ccccc12
+79,7,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,17,CCOC(=O)C1=C(C)C(c2ccccc2)CC(=O)O1
+79,18,CCS(=O)(=O)CCc1csc(C)n1
+79,19,CCS(=O)(=O)CCc1csc(C)n1
+79,20,CCS(=O)(=O)CCc1csc(C)n1
+80,0,COc1cc(C(=O)NC(Cc2cccs2)C(=O)O)cc(OC)c1OC
+80,1,COc1cc(C(=O)NC(Cc2cccs2)C(=O)O)cc(OC)c1OC
+80,2,COc1ccc(C(=O)NC(C)Cc2cccs2)c(OCCN(C)C)c1
+80,3,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,4,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,5,COc1ccc(OC)c(C=C(C(=O)C=Cc2cccs2)C(=O)c2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C(=Cc2cccs2)C(=O)Nc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,15,COc1cccc(OC)c1C(=O)C=Cc1cccs1
+80,16,COc1cccc(OC)c1C(=O)C=Cc1cccs1
+80,17,COc1cccc(OC)c1C(=O)C=Cc1ccccc1N(C)C
+80,18,COc1cccc(OC)c1C(=O)C=Cc1ccccc1N(C)C
+80,19,COc1cccc(OC)c1C=CC(=O)C=Cc1ccccc1
+80,20,COc1ccccc1OCCC(=O)Nc1nnc(C)s1
+81,0,COCCN(c1nccc(Nc2ccc(OC)cc2)n1)C1CCN(C(=O)C(Cc2ccccc2)NC(=O)C(C)(C)N)CC1
+81,1,COCCN(c1nccc(Nc2ccc(OC)cc2)n1)C1CCN(C(=O)C(Cc2ccccc2)NC(=O)C(C)(C)N)CC1
+81,2,COCCN1CC(N(C)C(=O)Nc2ccc(C(C)C)cc2)CC1C(=O)NC1CCCCC1
+81,3,COCCN1CCC(NC(=O)Nc2ccc(-c3nc(OC)c4ccccc4n3)cc2)C1
+81,4,COCCN1CCC(NC(=O)Nc2ccc(-c3nc(OC)c4ccccc4n3)cc2)C1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC(C)C)cc3)c3nc(NCc4ccccn4)ncc23)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,19,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,20,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(C)=O)C3)cc1
+82,0,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,14,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,15,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+82,16,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+82,17,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+82,18,COc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,19,COc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,20,COc1cccc(-c2ccc(-c3ccccc3)s2)c1
+83,0,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,1,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,2,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,3,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,4,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,5,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,6,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,7,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CCCC3(CCCCC3)C2)n1
+83,8,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CCCC3(CCCCC3)C2)n1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1Cl
+83,12,CCN(CC)Cc1nccnc1Cl
+83,13,CCN(CC)Cc1nccnc1Cl
+83,14,CCN(CC)Cc1nccnc1Cl
+83,15,CCN(CCC(=O)N1CCCCCC1)C1CC1
+83,16,CCNC(=O)CC1(C#N)CCCC1
+83,17,CCNC(=O)Cc1snnc1C
+83,18,CCNC(=O)Cc1snnc1C
+83,19,CCNC(=O)Cc1snnc1C
+83,20,CCNC(=O)CC1CCS(=O)(=O)C1
+84,0,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1
+84,1,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
+84,2,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
+84,3,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,4,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,5,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,6,CCS(=O)(=O)Nc1ccc(Cl)c(C#Cc2cccnc2)c1
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+85,0,O=C(c1[nH]c2ccc(Cl)cc2c1-c1ccco1)N1CCC2C(O)COCC2C1
+85,1,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccco3)CC12
+85,2,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccco3)CC12
+85,3,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,4,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,5,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,6,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,14,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,15,O=C(Oc1cccc2cccnc12)c1cc2cc(Br)cc(Br)c2[nH]1
+85,16,O=C(Oc1cccc2cccnc12)c1cc2cc(Br)ccc2[nH]1
+85,17,O=C(Oc1cccc2cccnc12)c1ccc(-c2cc3ccc(Cl)cc3[nH]2)cc1
+85,18,O=C(Oc1cccc2cccnc12)c1cccc(Br)c1Br
+85,19,O=C(Oc1cccc2cccnc12)c1cccc(Br)c1Br
+85,20,O=C(Oc1cccc2cccnc12)c1cccc(Br)c1Br
+86,0,COc1ccc(C(C)(O)c2cc3ccc(OC)cc3[nH]c2=O)cc1
+86,1,COc1ccc(C(C)(O)c2cc3ccc(OC)cc3[nH]c2=O)cc1
+86,2,COc1ccc(C2CN(S(=O)(=O)c3ccccc3OC)CC2C(=O)O)cc1
+86,3,COc1ccc(C2CN(S(=O)(=O)c3ccccc3OC)CC2C(=O)O)cc1
+86,4,COc1ccc(C2CN(S(=O)(=O)c3ccccc3OC)CC2C(=O)O)cc1
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C(=O)O)cc2)C(C)(O)C1
+86,6,COc1ccccc1S(=O)(=O)N1CCC(c2ccc(C(=O)O)cc2)C1
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccc2ccccc2c1S(=O)(=O)c1ccc(C(=O)O)cc1
+86,18,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)cc1
+86,19,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)cc1
+86,20,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+87,0,COc1cc(C=NNC(=S)NCC(N)Cc2ccccc2)ccc1OCc1ccccc1
+87,1,COc1cc(C=NNC(=S)NCC(N)Cc2ccccc2)ccc1OCc1ccccc1
+87,2,COc1cc(C=NNC(=S)NCC(C)C)ccc1OCC(N)=O
+87,3,COc1cc(C=NNC(=S)NCC(C)C)ccc1OCC(N)=O
+87,4,COc1cc(C=NNC(=S)NCC(C)C)ccc1OCC(N)=O
+87,5,COc1cc(C=NNC(=S)NCC(C)C)ccc1OCC(=O)Nc1ccccc1
+87,6,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCc1ccccc1
+87,7,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,8,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,15,COc1ccccc1NC(=O)CC[N+](C)(C)C
+87,16,COc1ccccc1NC(=O)CC[N+](C)(C)C
+87,17,COc1ccccc1NC(=O)CC[N+](C)(C)C
+87,18,COc1ccccc1NC(=O)CC[N+](C)(C)C
+87,19,COc1ccccc1NC(=O)CC[N+](C)(C)C
+87,20,COc1ccccc1NC(=O)CC[N+](C)(C)C
+88,0,O=C(O)C1CCCN1CC(=O)N1CCC(CO)(CCCOc2cccc(-c3nc4ccccc4[nH]3)c2)CC1
+88,1,O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)NC(=O)C1c2ccccc2CCN1C(=O)CN1CCCC1C(=O)O
+88,2,O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)NC(=O)C1c2ccccc2CCN1C(=O)CN1CCCC1C(=O)O
+88,3,O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)NC(=O)C1c2ccccc2CCN1C(=O)CN1CCCC1C(=O)O
+88,4,O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)NC(=O)C1c2ccccc2CCN1C(=O)CN1CCCC1C(=O)O
+88,5,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,6,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,7,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,13,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,14,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,15,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,16,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
+88,17,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
+88,18,O=C(CCCN1C(=O)c2ccc(F)cc2C1=O)N1CCN(c2cccc(Br)c2)CC1
+88,19,O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(Br)c1C(=O)O
+88,20,O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(Br)c1C(=O)O
+89,0,O=c1[nH]c2c(C(F)(F)F)cccc2n1CC(O)C(F)(F)F
+89,1,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,2,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,3,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,4,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,5,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1F
+89,6,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1F
+89,7,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1Cl
+89,8,O=C1NCCN1CC(O)c1ccccc1Cl
+89,9,O=C1NCCN1CC(O)c1ccccc1Cl
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,13,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,14,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,15,O=C1NC(=S)NC1=Cc1ccccc1F
+89,16,O=C1NC(=S)NC1=Cc1ccccc1F
+89,17,O=C1NC(=S)NC1=Cc1ccccc1F
+89,18,O=C1NC(=S)NC1=Cc1ccccc1F
+89,19,O=C1NC(=S)NC1=Cc1ccccc1F
+89,20,O=C1NC(=S)NC1=Cc1ccccc1F
+90,0,COc1ccc(OP2(=S)NCC(O)(C(C)C)CO2)cc1
+90,1,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC(C)C)cc1
+90,2,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC(C)C)cc1
+90,3,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC(C)=O)cc1
+90,4,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC(C)=O)cc1
+90,5,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC(C)=O)cc1
+90,6,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC(C)=O)cc1
+90,7,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,13,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
+90,14,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
+90,15,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
+90,16,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
+90,17,COc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
+90,18,COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
+90,19,COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
+90,20,COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
+91,0,N=C(C#CC(O)c1ccc(F)cc1)N1CCCC1COC1OC(CO)C(O)C(O)C1O
+91,1,N=C(C#Cc1cnc(O)nc1)N1CCC(OCc2ccc(C(F)(F)F)c(F)c2)C1
+91,2,N=C(C#Cc1cnc(O)nc1)N1CCC(OCc2ccc(C(F)(F)F)c(F)c2)C1
+91,3,N=C(C#Cc1cnc(O)nc1)N1CCC(OCc2ccc(C(F)(F)F)c(F)c2)C1
+91,4,N=C(C#Cc1cnc(O)nc1)N1CCC(OCc2ccc(C(F)(F)F)c(F)c2)C1
+91,5,N=C(C#Cc1cnc(O)nc1)N1CCC(OCc2ccc(C(F)(F)F)c(F)c2)C1
+91,6,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COC1OC(CO)C(O)C(O)C1O
+91,7,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1nc(O)cc(C(F)(F)F)n1
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1nc(O)cc(C(F)(F)F)n1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,12,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,13,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,14,CS(=O)(=O)CC1Sc2cc(O)cc(O)c2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,15,CS(=O)(=O)CC1Sc2cc(O)cc(O)c2C1OC(=O)c1ccc(C(F)(F)F)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2baba4a2c41236f363ebb9aedae3cfaf3baf4f1c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/manipulated_data/direction_9.csv
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+12,4,O=C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+14,9,CN(C)CCCn1sc2ccccc2c1=O
+14,10,CN(C)CCCn1sc2ccccc2c1=O
+14,11,CN(C)CCCN1CCCCCCC1
+14,12,CN(C)CCCN1CCCCCCC1
+14,13,CN(C)CCC1C(=O)NC(=S)NC1=O
+14,14,CN(C)CCC1C(=O)NC(=S)NC1=O
+14,15,CN(C)CCC1C(=O)NC(=S)NC1=O
+14,16,CN(CCc1nnn[nH]1)S(=O)(=O)c1cccc2ccccc12
+14,17,CN(CCc1nnn[nH]1)S(=O)(=O)c1cccc2ccccc12
+14,18,CN(CCc1nnn[nH]1)S(=O)(=O)c1cccc2ccccc12
+14,19,CN(CCc1nnn[nH]1)S(=O)(=O)c1cccc2ccccc12
+14,20,CN(CC1CCSCC1)N=O
+15,0,CN(C)CCCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
+15,1,COC(=O)CCCCCNC(=O)Nc1ccc(C)c(C)c1
+15,2,COC(=O)CCCCCNC(=O)Nc1ccc(C)c(C)c1
+15,3,COC(=O)CCCCCNC(=O)Nc1ccc(C)c(C)c1
+15,4,COC(=O)CCCCCNC(=O)Nc1ccc(C)cc1
+15,5,COC(=O)CCCCCNC(=O)Nc1ccc(C)cc1
+15,6,COC(=O)CCCCCNC(=O)Nc1ccc(C)cc1
+15,7,COC(=O)CCCCNC(=O)c1ccc(-n2cnnn2)cc1
+15,8,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
+15,9,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
+15,10,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
+15,11,COC(=O)CCC(NC(=O)Cn1c(S)nc2ccccc21)C(=O)OC
+15,12,COC(=O)CCC(NC(=O)Cn1c(S)nc2ccccc21)C(=O)OC
+15,13,COC(=O)CCC(NC(=O)Cn1c(S)nc2ccccc21)C(=O)OC
+15,14,COC(=O)CCC(NC(=O)Cn1c(S)nc2ccccc21)C(=O)OC
+15,15,COC(=O)CC(NC(=O)CSCc1ccccc1)c1ccc(N2CCNCC2)cc1
+15,16,COC(=O)c1ccccc1NC(=O)CCNS(=O)(=O)c1ccc(C)cc1
+15,17,COC(=O)c1ccccc1NC(=O)CSCc1nc2ccccc2[nH]1
+15,18,COC(=O)c1ccccc1NC(=O)CSCc1nc2ccccc2[nH]1
+15,19,COC(=O)c1ccccc1NC(=O)CSCc1nc2ccccc2[nH]1
+15,20,COC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1
+16,0,CCOc1ccc2ccnc(N)c2c1C(=O)Nc1ccccc1Cl
+16,1,CCOc1ccc2ccnc(N)c2c1C(=O)Nc1ccccc1Cl
+16,2,CCOc1ccc2ccnc(N)c2c1C(=O)Nc1ccccc1Cl
+16,3,CCOc1ccc2cc(O)ncc2c1C(=O)Nc1ccccc1Cl
+16,4,CCOc1cc2oc(C)c(C#N)c2cc1C(=O)Nc1ccccc1F
+16,5,CCOc1cc2oc(C)cc2cc1C(=O)Nc1ccccc1F
+16,6,CCOc1ccccc1C(=O)n1nc(C)c(Br)c1C
+16,7,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,8,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,9,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,10,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,11,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,12,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,13,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,14,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,15,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,16,CCOc1cccc2sc(SCC(=O)O)nc12
+16,17,CCOc1ccccc1S(=O)(=O)n1nc(-c2ccco2)cc1I
+16,18,CCOc1ccccc1S(=O)(=O)n1ccnc1Br
+16,19,CCOc1ccccc1S(=O)(=O)n1ccnc1Br
+16,20,CCOc1ccccc1S(=O)(=O)N1CCN(C2CCCCC2)C(=O)C1
+17,0,CN(C)CCCCCCCCCCCCCCCC(=O)O
+17,1,CN(C)CCCCCCCCCCCCCCCC(=O)O
+17,2,CN(C)CCCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+17,3,CN(C)CCCCCCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+17,4,CN(C)CCCCCCCCCCCC(=O)Nc1ccc(O)cc1
+17,5,CN(C)CCCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+17,6,CN(C)CCCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+17,7,CN(C)CCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+17,8,CN(C)CCCCCCCCCC(=O)Nc1ccc(Cl)cc1
+17,9,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,10,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,11,CN(C)CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,12,CN(C)CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,13,CN(C)CCCCCCCC(=O)NN=Cc1ccc(F)cc1
+17,14,CN(C)CCCCCCCC(=O)NN=Cc1ccc(F)cc1
+17,15,CN(C)CCCCCCC(=O)NN=Cc1ccc(O)cc1
+17,16,CN(C)C(=O)CCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1
+17,17,CN(C)C(=O)CCCCCN=C(N)NCc1ccc(Cl)cc1
+17,18,CN(C)C(=O)CCCCCN=C(S)Nc1ccc(F)cc1
+17,19,CN(C)C(=O)CCCCCN=C(S)Nc1ccc(F)cc1
+17,20,CN(C)C(=O)CCCCCN=C(S)Nc1ccc(F)cc1
+18,0,O=C(C=Cc1ccc(-c2ccc(F)cc2F)c(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1)NO
+18,1,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCNc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
+18,2,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCNc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
+18,3,O=C(Nc1ccc(-c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1)c1ccc(F)c(F)c1
+18,4,O=C(Nc1ccc(-c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1)c1ccc(F)c(F)c1
+18,5,O=C1c2ccc(-n3cc(-c4ccc(F)cc4)nn3)cc2C(=O)N1CCc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
+18,6,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
+18,7,COc1ccc(C=C2Cc3ccc(C(=O)Nc4ccc(-c5nnn[nH]5)cc4)cc3C2=O)c(OC)c1OC
+18,8,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,9,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,10,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,11,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,12,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)C32)cc1OC
+18,13,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)C32)cc1OC
+18,14,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)C32)cc1OC
+18,15,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(Cc4ccc(C(=O)N(C)C)cc4)C(=O)C32)cc1OC
+18,16,COc1ccc(-c2ccc(N3C(=O)C4Sc5[nH]c(=O)sc5C(c5ccc(OC)c(OC)c5)C4C3=O)cc2)cc1
+18,17,COc1ccc(-c2ccc(N3C(=O)C4Sc5[nH]c(=O)sc5C(c5ccc(OC)c(OC)c5)C4C3=O)cc2)cc1
+18,18,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C32)cc1OC
+18,19,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C32)cc1OC
+18,20,COc1ccc(-c2c[n+](CC(=O)c3ccc(Oc4ccc(I)cc4)cc3)cn2C)cc1OC
+19,0,COc1cc(OC)c(C(=O)NC2CC23CCN(c2ncccn2)CC3)cc1Cl
+19,1,COc1cc(OC)c(C(=O)NC2CC23CCN(c2ncccn2)CC3)cc1Cl
+19,2,COc1cc(OC)c(C(=O)NC2CC3CCC(C2)N3C(C)C)cc1OC
+19,3,COc1cc(OC)cc(C(=O)NC2CCCN(c3ccc(F)cc3)C2=O)c1
+19,4,COc1cc(OC)cc(C(=O)N2CCC(Nc3cccnn3)CC2)c1
+19,5,COc1cc(OC)cc(C(=O)N2CCC(Nc3cccnn3)CC2)c1
+19,6,COc1cc(OC)cc(C(=O)N2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
+19,7,COc1cc(OC)c(S(=O)(=O)N2CCC(NC(C)c3ccncc3)CC2)cc1Cl
+19,8,COc1cc(OC)cc(S(=O)(=O)N2CCC(NC(=S)Nc3ccc(F)cc3)CC2)c1
+19,9,COc1cc(S(=O)(=O)NC2CCCN(C(C)=O)C2)ccc1OCC1CC1
+19,10,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,11,COc1cc(S(=O)(=O)N2CCC(N3CCN(C(C)=O)CC3)CC2)c(OC)cc1Cl
+19,12,COc1ccc(S(=O)(=O)N2CCN(C3C(O)CCCC34CCCCC4)CC2)cc1Cl
+19,13,COc1ccc(S(=O)(=O)N2CCN(C3C(O)CCCC34CCCCC4)CC2)cc1Cl
+19,14,COc1ccc(S(=O)(=O)N2CCN(C3CCCCC3O)CC2)cc1Cl
+19,15,COc1ccc(S(=O)(=O)N2CCN(C3CCCCC3O)CC2)cc1Cl
+19,16,COc1ccc(S(=O)(=O)N2CCN(C3c4ccccc4CC(C)(C)C3O)CC2)cc1
+19,17,COc1ccc(S(=O)(=O)N2CCN(C3c4ccccc4CC(C)(C)C3O)CC2)cc1
+19,18,COc1ccc(S(=O)(=O)N2CCN(C3CC=CC3(O)c3ccc(Cl)cc3)CC2)cc1
+19,19,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
+19,20,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
+20,0,O=C(NCc1ccc(Cl)c(Cl)c1)C1c2ccccc2Oc2ccccc21
+20,1,O=C(NCc1ccc(Cl)c(Cl)c1)C1c2ccccc2Oc2ccccc21
+20,2,O=C(NCc1ccc(Cl)c(Cl)c1)C1c2ccccc2Oc2ccccc21
+20,3,O=C1C(=O)c2ccccc2C=C1Cl
+20,4,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,5,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,6,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,7,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,8,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,9,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,10,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,11,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,12,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,13,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,14,O=C1C=CC(=O)c2cc(Br)ccc21
+20,15,O=C1C=CC(=O)c2cc(Br)ccc21
+20,16,O=C1C=CC(=O)c2cc(Br)ccc21
+20,17,O=C1C=CC(=O)c2cc(Br)ccc21
+20,18,O=C1C=C2CCCCCCC2C(=O)N1
+20,19,O=C1C=C2CCCCCCC2C(=O)N1
+20,20,O=C1C=C2CCCCCCC2C(=O)N1
+21,0,NC(=O)c1cc2c(cc1CCC(=O)NCc1ccc(Cl)cc1)OCO2
+21,1,NC(=O)c1cc2c(cc1CCC(=O)NCc1ccc(Cl)cc1)OCO2
+21,2,NC(=O)c1ccccc1CCC(O)Cc1ccc2ccccc2c1
+21,3,NC(=O)c1ccccc1CCC(O)CN1Cc2ccccc2C1
+21,4,NC(=O)c1ccccc1CCC(O)CN1Cc2ccccc2C1
+21,5,NC(=O)c1cc2c(cc1CCC(O)CN1Cc3ccccc3C1)OCO2
+21,6,NC(=O)c1ccccc1Cc1nnc(COc2ccc(Cl)cc2)n1C1CCCCC1
+21,7,NC(=O)c1ccccc1Cc1nnc(COc2ccccc2)n1C1CC1
+21,8,NC(=O)c1ccccc1Cc1nnc(SCC(=O)O)n1Cc1ccccc1
+21,9,NC(=O)c1ccccc1Cc1nnc(SCc2ccc(Br)cc2)[nH]1
+21,10,NC(=O)c1ccccc1Cc1nnc(SCc2ccc(Br)cc2)[nH]1
+21,11,NC(=O)c1ccccc1-c1nnc(SCCCO)n1Cc1ccco1
+21,12,NC(=O)c1ccccc1-c1nnc(SCCCO)n1-c1ccccc1
+21,13,NC(=O)c1ccccc1-c1nnc(SCCCOc2ccccc2)n1C1CC1
+21,14,NC(=O)c1ccccc1-c1nnc(SCCCOc2ccccc2)n1C1CC1
+21,15,NC(=O)c1ccccc1-c1nnc(SCC#Cc2ccccc2)n1Cc1ccco1
+21,16,NC(=O)c1ccccc1-c1nnc(SCC#Cc2ccccc2)n1-c1ccccc1
+21,17,NC(=O)c1ccccc1-c1nnc(SCC#Cc2ccccc2)n1-c1ccccc1
+21,18,NC(=O)c1ccccc1-c1nnc(SCC#Cc2ccccc2)n1-c1ccccc1
+21,19,NC(=O)c1cccc(-c2nnc(SCC#CCO)n2-c2ccccc2)c1
+21,20,NC(=O)c1cccc(-c2nnc(SCC#CCO)n2-c2ccccc2)c1
+22,0,CNC(=O)C(NC(=O)C(CCc1ccccc1)NC(CCc1ccc(OC)c(OC)c1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)C(C)C)C(C)C
+22,1,CNC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C
+22,2,CNC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C
+22,3,CNC(=N)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NCCc2ccc(C(F)(F)F)cc2)cc1
+22,4,CNC(=N)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NCCc2ccc(O)c(O)c2)cc1
+22,5,CNC(=N)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NCCc2ccc(O)c(O)c2)cc1
+22,6,CNC(=N)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NCCc2ccccc2)cc1
+22,7,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)Cc1ccccc1
+22,8,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)Cc1ccccc1
+22,9,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)Cc1ccccc1
+22,10,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)c1ccccc1
+22,11,CN=c1sc(C(=O)NCC(O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)c(N)n1Cc1ccccc1
+22,12,CN=c1sc(C(=O)NC(Cc2ccccc2)C(O)C(=O)NCCCNC(=O)C(C)(C)C)c2sc(S(N)(=O)=O)nn12
+22,13,CN=c1sc(C(=O)NC(Cc2ccccc2)C(O)C(=O)NCCCNC(=O)C(C)(C)C)c2sc(S(N)(=O)=O)nn12
+22,14,CN=c1sc(C(=O)NC(Cc2ccccc2)C(O)C(=O)NCCCNC(=O)C(C)(C)C)c2sc(S(N)(=O)=O)nn12
+22,15,CN=c1sc(C(=O)NC(Cc2ccccc2)C(O)C(=O)NCCCNC(=O)C(C)(C)C)c2sc(S(N)(=O)=O)nn12
+22,16,CN=c1sc(C(=O)NC(Cc2ccccc2)C(O)C(=O)NCCCNC(=O)C(C)(C)C)c2sc(S(N)(=O)=O)nn12
+22,17,CN=c1sc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(SCC(=O)NCCSSCCNC(=O)CCC(=O)O)n1C
+22,18,CN=c1scc(S(=O)(=O)NC(CC(=O)OCc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)C(F)(F)F)n1C
+22,19,CC(C)CC(NC(=O)C(N)CCSC=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)CN(CC(=O)O)S(=O)(=O)c1cn(C)cn1
+22,20,CC(C)CC(NC(=O)C(N)CCSC=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)CN(CC(=O)O)S(=O)(=O)c1cn(C)cn1
+23,0,CS(=O)(=O)NC(Cc1ccccc1)C(=O)O
+23,1,CS(=O)(=O)NC(Cc1ccccc1)C(=O)O
+23,2,O=C(c1ccon1)N1CCC(Cc2ccccc2)(C(=O)O)CC1
+23,3,O=C(O)C1(c2ccccc2)CCN(Cc2ccon2)CC1
+23,4,O=C(O)C1(c2ccccc2)CCN(Cc2ccon2)CC1
+23,5,O=C(O)C1(O)C(Cc2ccccc2)NC2(CCCCN2)C(c2ccccc2)C12CCNCC2
+23,6,O=C(O)C1(O)C(Cc2ccccc2)NC2(CCCCN2)C(c2ccccc2)C12CCNCC2
+23,7,O=C(O)C1(O)C(Cc2ccccc2)NC2(CCCCN2)C(c2ccccc2)C12CCNCC2
+23,8,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,9,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,10,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,11,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,12,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,13,O=C(Oc1ccccc1)C(CS)Cc1ccccc1
+23,14,O=C(Oc1ccccc1)C(CS)Cc1ccccc1
+23,15,O=C(Oc1ccccc1)C(CS)Cc1ccccc1
+23,16,O=C(Oc1ccccc1)C(SCCS)c1ccccc1
+23,17,O=C(Oc1ccccc1)C(SCCS)c1ccccc1
+23,18,O=C(Oc1ccccc1)C(SCCS)c1ccccc1
+23,19,O=C(Oc1ccccc1)C(SCCS)c1ccccc1
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+35,4,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCn1cnc(-c2ccccc2Cl)c1
+35,5,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCn1cnc(-c2ccccc2)c1-c1ccccc1
+35,6,O=C(CCCn1c(=O)cc(C(=O)Nc2ccccc2Cl)c2ccccc21)NCc1ccccc1
+35,7,O=C(CCCN1CCN(c2cccc3c(=O)cc(-c4ccccc4)oc23)CC1)NCc1ccccc1
+35,8,O=C(CCCN1CCN(c2cccc3c(=O)cc(N4CCOCC4)oc23)CC1)NCc1ccccc1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,12,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCNC1=O
+35,13,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCNC1=O
+35,14,O=C(CC1C(=O)NCCN1Cc1ccccc1-n1cccc1)NCc1ccccc1Cl
+35,15,O=C(CC1C(=O)NCCN1Cc1ccccc1-n1ccnc1)NCc1cccc2ccccc12
+35,16,O=C(CC1C(=O)NCCN1Cc1ccccc1-n1ccnc1)NCc1cccc2ccccc12
+35,17,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NCCc1ccccc1
+35,18,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Br)NCC1CCCO1
+35,19,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Br)NCC1CCCO1
+35,20,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Br)NCC1CCCO1
+36,0,NCCc1ccc(Cl)cc1Cl
+36,1,NCCc1ccc(Cl)cc1Cl
+36,2,NCCc1ccc(Cl)cc1Cl
+36,3,NCCc1ccc(Cl)cc1Cl
+36,4,NCCc1ccc(Cl)cc1Cl
+36,5,NCCc1ccc(Cl)cc1Cl
+36,6,NCCc1ccc(Cl)cc1Cl
+36,7,NCCc1ccc(Cl)cc1Cl
+36,8,Cc1ccc(C=CC#N)cc1Cl
+36,9,Cc1ccc(C=CC#N)cc1Cl
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(-c2nnsc2Cl)cc1F
+36,12,Cc1ccc(-c2nnsc2Cl)cc1F
+36,13,Cc1ccc(-c2nsnc2O)cc1
+36,14,Cc1ccc(-c2nsnc2O)cc1
+36,15,Cc1ccc(-c2nsnc2O)cc1
+36,16,Cc1ccc(-c2nsnc2O)cc1
+36,17,Cc1ccc(-c2nsnc2O)cc1
+36,18,Cc1ccc(-c2nc3cc[nH]cc-3n2)cc1Cl
+36,19,Cc1ccc(-c2nc3cc[nH]cc-3n2)cc1Cl
+36,20,Cc1ccc(-c2nc3cc[nH]cc-3n2)cc1Cl
+37,0,COc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)OCO2
+37,1,COc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)OCO2
+37,2,COc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)OCO2
+37,3,COc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)OCO2
+37,4,COc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)OCO2
+37,5,COc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)OCO2
+37,6,COc1cccc(C(C)(C)C)c1C(=O)c1ccc(Cl)cc1
+37,7,COc1cccc(C(C)(C)C)c1C(=O)c1ccc(Cl)cc1
+37,8,COc1cccc(C(C)(C)C)c1C(=O)c1ccc(Cl)cc1
+37,9,COc1cccc(C(C)(C)C)c1C(=O)c1ccc(Cl)cc1
+37,10,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,11,COc1cccc(C(C)(C)c2csc(-c3ccc(Cl)cc3)c2)c1
+37,12,COc1cccc(C(C)(C)c2ccsc2[N+](=O)[O-])c1
+37,13,COc1cccc(C(C)(C)c2csc(S(C)(=O)=O)c2)c1
+37,14,COc1cccc(C(C)Sc2nc(=O)cc(C)[nH]2)c1OC
+37,15,COc1cccc(C(C)Sc2nc(=O)cc(C)[nH]2)c1OC
+37,16,COc1cccc(C(c2ccc(S(C)(=O)=O)cc2)c2ccsc2)c1OC
+37,17,COc1cccc(C(c2ccc(S(C)(=O)=O)cc2)c2ccsc2)c1OC
+37,18,COc1cccc(C(c2ccc(S(C)(=O)=O)cc2)c2ccsc2)c1OC
+37,19,COc1cccc(C(c2ccc(S(C)(=O)=O)cc2)c2ccsc2)c1OC
+37,20,COc1cccc(C(c2ccsc2)S(=O)(=O)c2ccc(Cl)cc2)c1OC
+38,0,COCC(=O)NCCC1Oc2cccc(Cl)c2C(N)C1c1ccccc1
+38,1,COCC(=O)NCCC1CC(N)CC(c2ccccc2)O1
+38,2,COCC(=O)NCCc1c(C)n(C)c2ccccc12
+38,3,COCC(=O)NCCc1c(C)n(C)c2ccccc12
+38,4,COCC(=O)NCCc1c[nH]c2ccccc12
+38,5,COCC(=O)NCCc1c[nH]c2ccccc12
+38,6,COc1c(C)c(O)c(CC=C(C)C)c2c1C(=O)N(CCO)C2=O
+38,7,COc1c(C)c(O)c(CC=C(C)C)c2c1C(=O)N(CCO)C2=O
+38,8,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,9,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,11,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,13,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(=NNc1ccccc1)C(c1ccccc1)O2
+38,14,COc1cc2c(cc1OC)C(=O)C(Cn1c(C)nc3ccccc31)=CC2=O
+38,15,COc1cc2c(cc1OC)C(=O)C(CSc1ncnc3ccccc13)=CC2=O
+38,16,COc1cc2c(cc1OC)C(c1ccccc1)=C(CCN(C)C)C2=O
+38,17,COc1cc2c(cc1OC)C1=C(CN(CCc3ccccc3)CC1)C2=O
+38,18,COc1cc2c(cc1OC)C1=C(CN(CCc3ccccc3)CC1)C2=O
+38,19,COc1cc2c(cc1OC)C1=C(CN(CCc3ccccc3)CC1)C2=O
+38,20,COc1cc2c(cc1OC)C1=C(CN(CCc3ccccc3)CC1)C2=O
+39,0,C=CCNC(c1ccc(Cl)cc1)c1ccc(O)c(OC)c1
+39,1,C=CCNC(c1ccc(Cl)cc1)c1ccc(O)c(OC)c1
+39,2,C=CCNC(c1ccc(OC)c(OC)c1)C(F)(F)F
+39,3,C=CCNC(c1ccc(OC)c(OC)c1)C(F)(F)F
+39,4,C=CCNC(c1ccc(F)cc1)c1ccc(OC)c(OC)c1
+39,5,C=CCNC(c1ccc(F)cc1)c1ccc(OC)c(OC)c1
+39,6,C=CCNC(c1ccc(O)cc1)c1ccc(OC)c(OC)c1
+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,13,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,14,C=CCn1c(OCc2ccc(F)cc2)nnc1C(F)(F)F
+39,15,C=CCn1c(Oc2ccc(F)cc2)nnc1C(F)(F)F
+39,16,FC(F)(F)Oc1ccc(N=Cc2ccccc2)cc1
+39,17,FC(F)(F)Oc1ccc(N=Cc2ccccc2)cc1
+39,18,Oc1ccc(ON=Cc2ccccc2)cc1
+39,19,Oc1ccc(ON=Cc2ccccc2)cc1
+39,20,Oc1ccc(ON=Cc2ccccc2)cc1
+40,0,CCCCN(Cc1ccccc1)C(=O)c1ccc(OC)cc1
+40,1,CCCCN(Cc1ccccc1)C(=O)c1ccc(OC)cc1
+40,2,CCCCN(Cc1ccccc1)C(=O)c1ccc(OC)cc1
+40,3,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,4,CCCCN1C(=O)Nc2ccccc2C1(O)c1ccccc1
+40,5,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(O)cc1
+40,6,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(O)cc1
+40,7,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,8,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,9,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCN(Cc1ccccc1)N=Cc1ccc(O)cc1
+40,12,CCCN(Cc1ccccc1)N=CSc1ccc(Br)cc1
+40,13,CCCN(Cc1ccccc1)N=CSc1ccc(OC)cc1
+40,14,CCCN=C(S)NN=Cc1ccc(O)cc1
+40,15,CCCN=C(S)NN=Cc1ccc(O)cc1
+40,16,CCCN=C(S)NN=Cc1ccc(O)cc1
+40,17,CCCN=C(S)NN=Cc1ccc(O)cc1
+40,18,CCCN=C(S)NN=Cc1ccc(O)cc1
+40,19,CCCn1c(S)nnc1SCCS(=O)(=O)c1ccccc1
+40,20,CCCn1c(SCS(=O)(=O)c2ccccc2)nnc1-c1cccc2ccccc12
+41,0,CC(=O)OC12C(C)(C)C(=O)CCC1(C)C1(CCC(C)C(CC(=O)CC(C)CCCC(C)C)C1)C(C)C1(CCC3(C)CCC4(C)C(C(C)CCCC(C)C)CCC4(C)C3C1C)C21CC(C)C(C)C(CC(C)CCCC(C)CCCC(C)C)C1
+41,1,CC(=O)OC12C(C)(C)C(=O)CCC1(C)C1(CCC(C)C(CC(=O)CC(C)CCCC(C)C)C1)C(C)C1(CCC3(C)CCC4(C)C(C(C)CCCC(C)C)CCC4(C)C3C1C)C21CC(C)C(C)C(CC(C)CCCC(C)CCCC(C)C)C1
+41,2,CC(=O)OC1C(C)C2(CCC(C)C(CC(=O)CC(C)CCCC(C)C)C2)C(C)C2(CCC3(C)CCC4(C)C(C(C)CCCC(C)C)CCC4(C)C3C2C)C12CC(CC(C)CCCC(C)CCCC(C)C)CC(C)C2C
+41,3,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,4,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,5,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,6,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,7,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,8,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
+41,17,Cc1onc(C(=O)O)c1C(=O)NC(CCC(=O)O)C(=O)O
+41,18,Cc1onc(C(=O)O)c1C(=O)NC(CCC(=O)O)C(=O)O
+41,19,Cc1onc(C(=O)O)c1C(=O)NC(CCC(=O)O)C(=O)O
+41,20,Cc1onc(C(=O)O)c1C(=O)NC(CCC(=O)O)C(=O)O
+42,0,N=C(NCC1(c2ccc(Cl)cc2)CC1)Nc1ccncc1
+42,1,N=C(NCC1(c2ccc(Cl)cc2)CC1)Nc1ccncc1
+42,2,N=C(NCC1(c2ccc(Cl)cc2)CCC1)Nc1ccncc1
+42,3,N=C(NOC(=O)Cc1ccc(Cl)cc1)c1ccncc1
+42,4,N=C(NOC(=O)Cc1ccc(Cl)cc1)c1ccncc1
+42,5,O=C(NNC(=S)NCc1ccncc1)c1ccc(Cl)cc1
+42,6,O=C(NNC(=S)NCc1ccncc1)c1ccc(Cl)cc1
+42,7,O=C(NNC(=S)NCc1ccncc1)c1ccc(Cl)cc1
+42,8,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cn(CC2CC2)cn1
+42,12,O=[N+]([O-])c1cn(CCOc2ccc(Cl)cc2)cn1
+42,13,O=[N+]([O-])c1cn(CCOc2ccc(Cl)cc2)cn1
+42,14,O=[N+]([O-])c1cn(CCOc2ccc(Cl)cc2)cn1
+42,15,O=[N+]([O-])c1cn(CCOc2ccc(Cl)cc2)cn1
+42,16,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,17,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,18,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,19,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,20,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+43,0,O=C(NCc1ccccc1)N1CCCC1
+43,1,O=C(NCc1ccccc1)N1CCCC1
+43,2,O=C(NCc1ccccc1)N1CCCC1
+43,3,O=C(NCc1ccccc1)N1CCCC1
+43,4,O=C(NCc1ccccc1)N1CCCC1
+43,5,O=C(NCc1ccccc1)N1CCCC1
+43,6,O=C(NCc1ccccc1)N1CCCC1
+43,7,O=C(NCc1ccccc1)N1CCCC1
+43,8,O=C(Nc1ccccc1)C1CCCN1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)N1CCCNCC1
+43,15,O=C(Nc1ccccc1)N1CCCNCC1
+43,16,O=C(Nc1nnc[nH]1)c1ccccc1
+43,17,O=C(Nc1nnc[nH]1)c1cccs1
+43,18,O=C(Nc1nnc[nH]1)c1cccs1
+43,19,O=C(Nc1nnc[nH]1)c1cccs1
+43,20,O=C(c1ccccc1)N1CCCn2cncc2C1
+44,0,O=C(NCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCCc1ccccc1)c1ccccc1
+44,6,O=C(NCCCc1ccccc1)c1ccccc1
+44,7,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,8,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)OCc1ccccc1
+44,16,O=C(NCCS(=O)(=O)c1ccccc1)c1ccccc1
+44,17,O=C(NCCS(=O)(=O)c1ccccc1)c1ccccc1
+44,18,O=C(NCCS(=O)(=O)c1ccccc1)c1ccccc1
+44,19,O=C(NCCS(=O)(=O)c1ccccc1)c1ccccc1
+44,20,O=C(NCCS(=O)(=O)c1ccccc1)c1ccccc1
+45,0,CC(C)CCCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1
+45,1,CC(C)(CCC(=O)NCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)NCC(=O)Nc1ccccc1C(=O)O
+45,2,CC(C)CC(N)CC(=O)NCC1OC(=O)N(c2ccccc2C(N)=O)C1=O
+45,3,CC(C)CC(N)C(=O)NCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N
+45,4,CC(C)CC(N)C(=O)NCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N
+45,5,CC(C)CC(N)C(=O)NCCC1CCC(NC(=O)C=Cc2ccccc2O)CC1
+45,6,CC(C)=CCCC(C)=CCNCC1OC(=O)N(c2cnn(Cc3ccccc3)c2)C1Cc1ccccc1
+45,7,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,8,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,9,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,13,CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2O)CC1
+45,14,CC(C)=CCC(O)C(C)CNC1CCC(NCC2CCC(C(=O)O)CC2)CC1
+45,15,CC(C)=CCC(O)C(C)CN1CCC(NC(=O)c2cccn2C)CC1
+45,16,CC(C)=CCOc1ccccc1CN(C)CCc1n[nH]c(=O)c2ccccc12
+45,17,CC(C)=CCOc1ccccc1CN(C)Cc1cccn1CC(=O)O
+45,18,CC(C)Cn1c2c(c(O)c(CCC(=O)NC3CCC(N4CCNCC4)CC3)c1=O)CCC2
+45,19,CC(C)Cn1ccc(O)c(CCC(=O)NC2C(O)C(O)C3OCOC3C2O)c1=O
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+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
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+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
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+67,6,COCCCNC(=O)NCC(O)c1ccccc1
+67,7,COCC(C)NCC(O)COCc1ccccc1
+67,8,COC(=O)CCNC(N)=NCC1CCOC1
+67,9,COC(=O)CCNC(N)=NCC1CCOC1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CNCC(O)COCc1ccccc1
+67,14,COC(=O)CNCC(O)COc1ccccc1
+67,15,COC(=O)CNCC(O)COc1ccccc1
+67,16,COC(=O)COCCN(CCO)C(C)C
+67,17,COC(=O)COCCN(CCO)C(C)C
+67,18,COC(=O)COCCN(CCO)C(C)C
+67,19,COC(=O)COCCN(CCO)C1CCCCC1
+67,20,COC(=O)COCN(CCO)CCO
+68,0,CCC(CC)CC(=O)NCc1cccc(Nc2c(C(N)=O)c(C)nc3c2C(=O)N(Cc2ccc(Cl)cc2)C3)c1
+68,1,CCC(CC)CC(=O)Nc1cccc(CNc2ccc(C(=O)NCCN(C)C)cn2)c1Cl
+68,2,CCC(CC)(CC(=O)Nc1cccc(CNc2ccc(C(=O)NCCN(C)C)cn2)c1)C(=O)O
+68,3,CCC(CC)(CC(=O)Nc1cccc(Cn2c(-c3cccnc3)cc3ccc(NC(=O)CN(C)C)cc32)c1)C(=O)O
+68,4,CCC(CC)C(=O)Nc1cc(NCc2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc(N2CCC(CCO)CC2)n1
+68,5,CCC(CC)C(=O)Nc1cc(NCc2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc(N2CCC(CO)CC2)n1
+68,6,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(F)(F)F)c(OC)c3)CC2)n1
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(F)(F)F)c(OC)c3)CC2)n1
+68,8,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CC2)n1
+68,9,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Sc4ccc(Cl)cc4)nc4ccncc43)c2)CC1
+68,13,CCC(CC)c1nccn1CCOc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1
+68,14,CCC(CC)c1nccn1CCOc1ccc(NC(=O)c2cc(Cl)ccc2-n2cnnn2)cc1
+68,15,CCC(CC)c1nccn1CCOc1ccc(NC(=O)c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1
+68,16,CCC(CC)c1nccn1C1CCN(CCCOc2cccc(NC(=O)c3ccc(Cl)cc3)c2)CC1
+68,17,CCC(CC)c1nccn1C1CCN(CCOc2ccc(C(=O)C=Cc3ccccc3Cl)cc2)CC1
+68,18,CCC(CC)N1CCN(c2nc3ccccc3n2CC2CCC(C(=O)Nc3cccc(OC)c3)CC2)CC1
+68,19,CCC(c1ccc(Cl)cc1)c1c(Cl)cccc1NC(=O)NCCSCc1cn2nc(S(N)(=O)=O)sc2n1
+68,20,CCC(c1ccc(Cl)cc1)c1c(Cl)cccc1NC(=O)NCCSCc1cn2nc(S(N)(=O)=O)sc2n1
+69,0,CN(C)CCNc1c(NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c(=O)c1=O
+69,1,CN(C)CCNc1c(NCc2ccc(C(=O)N3CCOCC3)cc2)c(=O)c1=O
+69,2,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,3,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,4,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1nc2ccc(NC(=O)CN3CCOC(c4ccccc4)C3)cc2s1
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1)c1ccc(Cl)cc1Cl
+69,14,CC(Nc1c(Nc2ccc(CN3CCN(C)CC3)cc2)c(=O)c1=O)C(=O)OCc1ccccc1
+69,15,CC(Nc1c(Nc2ccc(CN3CCN(C)CC3)cc2)c(=O)c1=O)C(=O)OCc1ccccc1
+69,16,CC(Nc1c(Nc2ccc(CN3CCN(C)CC3)cc2)c(=O)c1=O)C(=O)OCc1ccccc1
+69,17,CC(Nc1c(Nc2ccc(CN3CCN(C)CC3)cc2)c(=O)c1=O)C(=O)OCc1ccccc1
+69,18,CC(Nc1c(Nc2ccc(CN3CCN(C)CC3)cc2)c(=O)c1=O)C(=O)OCc1ccccc1
+69,19,CC(Nc1c(Nc2ccc(CN3CCN(C)CC3)cc2)c(=O)c1=O)C(=O)OCc1ccccc1
+69,20,CC(Nc1c(Nc2ccc(CN3CCN(C)CC3)cc2)c(=O)c1=O)C(=O)OCc1ccccc1
+70,0,O=C(NCCN(c1ccccc1)c1ccccc1)C(F)(F)F
+70,1,O=C(NCCN(c1ccccc1)c1ccccc1)C(F)(F)F
+70,2,O=C(NCC1(O)CCOCC1)c1ccc(F)cc1
+70,3,O=C(NCC1(O)CCOCC1)c1ccc(F)cc1
+70,4,O=C(NCC1(O)CCOCC1)Nc1ccc(F)cc1
+70,5,O=C(NCC1(O)CCOCC1)Nc1ccc(F)cc1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,COc1ccccc1NC(=N)NO
+70,13,COc1ccccc1NC(=N)NO
+70,14,COc1ccccc1NC(=N)NO
+70,15,COc1ccccc1NC(=N)NO
+70,16,COc1ccccc1N=C(S)N(C)C
+70,17,COc1ccccc1N=C(S)N(C)C
+70,18,COc1ccccc1N=C(S)N(C)C
+70,19,COc1ccccc1N=C(S)N(C)C
+70,20,COc1ccccc1N=C(S)N(C)C
+71,0,Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccccc1
+71,1,Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccccc1
+71,2,Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)sc1=S
+71,4,Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)sc1=S
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,CN1CSc2c1ncn(-c1ccccc1)c2=O
+71,19,CN1CSc2c1ncn(-c1ccccc1)c2=O
+71,20,CN1CSc2c1ncn(-c1ccccc1)c2=O
+72,0,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,1,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,2,O=C(Nc1ccccc1Cl)c1ccco1
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Nc1ccccc1Cl)c1ccco1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,7,O=C(O)c1ccccc1Br
+72,8,O=C(O)c1ccccc1Br
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,COc1ccc(O)c(OC)c1
+72,16,COc1ccc(O)c(OC)c1
+72,17,COc1ccc(O)c(OC)c1
+72,18,COc1ccc2ccc(=O)oc2c1OC
+72,19,COc1ccc2ccc(=O)oc2c1OC
+72,20,COc1ccc2ccc(=O)oc2c1OC
+73,0,CC(C)(CNCC(N)C(=O)O)C(N)C(=O)O
+73,1,CC(C)(C)CNC(=O)NCC(C)(C)N1CCOCC1
+73,2,CC(C)(C)CNC(=O)NCC(C)(C)N1CCOCC1
+73,3,CC(C)(NCC(O)CN1CCOCC1)C(N)=O
+73,4,CC(C)(NCC(O)CN1CCOCC1)C(N)=O
+73,5,CC(C)(NCC(O)CN1CCOCC1)C(N)=O
+73,6,CC(C)(NCC(O)CN1CCOCC1)C(N)=O
+73,7,CC(C)(NCC(O)CN1CCOCC1)C(N)=O
+73,8,CC(CNCC(F)(F)F)NC(=O)c1ccnn1C
+73,9,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)c1cnccn1
+73,13,CCC(NCC(N)C(=O)O)c1cnccn1
+73,14,CCC(NCC(N)CS)C(=O)O
+73,15,CCC1(NCC(O)C(F)(F)F)CCCC(n2ccnc2)C1
+73,16,CCC(NC(=O)C1CCC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
+73,17,CCC(NC(=O)C1CCC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
+73,18,CCC(NC(=O)C1CCC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
+73,19,CCC(NC(=O)NCc1cccnc1)(C1CC2(CCCCC2)CC2(CCCCC2)C1)C(O)C(F)(F)F
+73,20,CCC(NC(=O)NCc1cccnc1)(C(O)C(F)(F)F)C1CCCCC1(F)F
+74,0,CN(CC=Cc1ccccc1)C(=O)c1ccc2[nH]nc(-c3cccc4ccccc34)c2c1
+74,1,CN(CC=Cc1ccccc1)C(=O)c1ccc2[nH]nc(-c3cccc4ccccc34)c2c1
+74,2,CN(CC=Cc1ccccc1)C(=O)c1ccc2[nH]nc(-c3cccc4ccccc34)c2c1
+74,3,CN(CC=Cc1ccccc1)C(=O)c1cc2ccc(C(F)(F)F)cc2[nH]1
+74,4,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,5,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,6,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,7,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,8,CN1CC2(CCN(C(=O)c3ccccc3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,9,CN1CC2(CCN(C(=O)c3ccccc3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,12,CN1CCN(C(=O)c2cc3ccc(CN4CCCC4)cc3s2)CC1
+74,13,CN1CCN(C(=O)c2cc3ccc(CN4CCCCC4)cc3s2)CC1
+74,14,CN1CCN(C(=O)c2cc3ccc(CN4CCCCC4)cc3s2)CC1
+74,15,CN1CCN(C(=O)c2cc3ccc(CN4CCCCC4)cc3s2)CC1
+74,16,CN1CCN(C(=O)c2sc3ccccc3c2Sc2nnc(-c3ccccc3)[nH]2)CC1
+74,17,CN1CCN(C(=O)c2sc3ccccc3c2Sc2nnc(-c3ccccc3)[nH]2)CC1
+74,18,CN1CCN(C(=O)c2sc3ccccc3c2Sc2nnc(-c3ccccc3)[nH]2)CC1
+74,19,CN1CCN(C(=O)c2sc3ccccc3c2Sc2nnc(-c3ccccc3)[nH]2)CC1
+74,20,CN1CCN(C(=O)c2sc3ccccc3c2Sc2nncn2Cc2ccccc2)CC1
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)N=C(S)Nc1ccccc1F
+75,14,CNC(=O)N=C(S)Nc1ccccc1F
+75,15,CNC(=O)OC1CCc2ccccc2S1
+75,16,CNC(=O)OC1CCc2ccccc2S1
+75,17,CNC(=O)OC1CCc2ccccc2S1
+75,18,CNS(=O)(=O)c1nnc(SC)s1
+75,19,CNS(=O)(=O)c1nnc(SC)s1
+75,20,CNS(=O)(=O)c1nnc(SC)s1
+76,0,O=C(C=CCCc1ccccc1)c1cccc2c1OCO2
+76,1,O=C(C=CCCc1ccccc1)c1cccc2c1OCO2
+76,2,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,4,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,5,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=c1nc(Cc2ccccc2)ss1
+76,14,O=c1nc(Cc2ccccc2)ss1
+76,15,O=c1nc(Cc2ccccc2)ss1
+76,16,O=c1nc(Cc2ccccc2)ss1
+76,17,O=c1nc(Cc2ccccc2)ss1
+76,18,O=c1nc(Cc2ccccc2)ss1
+76,19,O=c1nc(Cc2ccccc2)ss1
+76,20,O=c1nc(Cc2ccccc2)ss1
+77,0,O=C(NCCCc1ccccc1)c1cccnc1Cl
+77,1,O=C(NCCCc1ccccc1)c1cccnc1Cl
+77,2,O=C(NCCCc1ccccc1)c1cccnc1Cl
+77,3,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,4,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,5,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,6,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,7,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,8,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,9,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)o1
+77,16,O=C(CSCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,17,O=C(CSc1nnc(-c2ccco2)[nH]1)NCc1ccccc1Cl
+77,18,O=C(CSc1nnc(-c2ccco2)[nH]1)N1CCN(c2ccccc2)CC1
+77,19,O=C(CSc1nnc(-c2ccco2)[nH]1)N1CCN(c2ccccc2)CC1
+77,20,O=C(CSc1nnc(-c2ccco2)[nH]1)N1CCN(c2ccccc2)CC1
+78,0,CC(C)(C)C(=O)NCc1ccc(F)c(C(F)(F)F)c1
+78,1,CC(C)(C)C(=O)NCc1ccc(F)c(C(F)(F)F)c1
+78,2,CC(C)(C)C(=O)NCc1ccc(F)c(C(F)(F)F)c1
+78,3,CC(C)(C)C(=O)NCc1ccc(F)c(C(F)(F)F)c1
+78,4,CC(C)(C)C(=O)NCc1ccc(F)c(C(F)(F)F)c1
+78,5,CC(C)(C)C(=O)NCc1ccc(F)c(C(F)(F)F)c1
+78,6,CC(C)(C)C(=O)NC1C(C)(Cl)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,7,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
+78,18,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
+78,19,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
+78,20,CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)o1
+79,0,CC(C)=CCCC(C)=CCc1ccccc1
+79,1,CC(C)=CCCC(C)=CC(=O)c1ccccc1
+79,2,CC(C)=CCCC(C)=CC(=O)c1ccccc1
+79,3,CC(C)=CCCC(C)=CC(=O)c1ccccc1
+79,4,CCOC(=O)C(Cc1ccccc1)C(=O)c1ccccc1
+79,5,CCOC(=O)C(Cc1ccccc1)C(=O)c1ccccc1
+79,6,CCOC(=O)C(Cc1ccccc1)C(=O)c1ccccc1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,13,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,14,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,15,CCOC(=O)c1sc2ccccc2c1C(=O)OCC
+79,16,CCOC(=O)c1sc2ccccc2c1C(=O)OCC
+79,17,CCOC(=O)c1c(C=NO)sc2ccccc12
+79,18,CCS(=O)(=O)c1nc2ccccc2nc1-c1cccs1
+79,19,CCS(=O)(=O)c1nc2ccccc2nc1-c1cccs1
+79,20,CCS(=O)(=O)c1nc2ccccc2nc1-c1cccs1
+80,0,COc1ccc(C)cc1NC(=O)CCC(=O)Nc1c(Cl)cccc1Cl
+80,1,COc1ccc(C)cc1NC(=O)CCNC(=O)C(C)(C)C
+80,2,COc1ccc(C)cc1NC(=O)CCNC(=O)c1ccco1
+80,3,COc1ccc(C)cc1NC(=O)CCNC(=O)c1ccco1
+80,4,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,5,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,6,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,15,COc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(C)s2)cc1
+80,16,COc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(C)s2)cc1
+80,17,COc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(C)s2)cc1
+80,18,COc1ccc(S(=O)(=O)NCC(=O)NN=Cc2cccs2)cc1
+80,19,COc1ccc(S(=O)(=O)NCC(=O)NN=Cc2cccs2)cc1
+80,20,COc1ccc(S(=O)(=O)NCC(=O)NN=Cc2cccs2)cc1
+81,0,COCCNC(=O)c1ccc(NC(=O)c2cccc(N(C)C)c2)cc1
+81,1,COCCNC(=O)c1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1
+81,2,COCCNC(=O)c1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1
+81,3,COCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
+81,4,COCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+81,5,COCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+81,6,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,7,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,15,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,16,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,17,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,18,COc1cccc(NC(=O)N2CCCN(Cc3ccc(OC)c(OC)c3)CC2)c1
+81,19,COc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2)c1
+81,20,COc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(O)c4ccccc4n3)cc2)c1
+82,0,COc1cccc(-c2ccc(C(=O)Nc3nccs3)cc2)c1
+82,1,COc1cccc(-c2ccc(C(=O)Nc3cccnc3)cc2)c1
+82,2,COc1cccc(-c2ccc(C(=O)Nc3cccnc3)cc2)c1
+82,3,COc1cccc(-c2ccc(C(=O)Nc3cccnc3)cc2)c1
+82,4,COc1cccc(-c2csc(NC(C)=O)n2)c1
+82,5,COc1cccc(-c2csc(NC(C)=O)n2)c1
+82,6,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,7,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+82,15,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+82,16,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,17,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,18,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,19,c1ccc(-c2ccc(Sc3nnc[nH]3)s2)cc1
+82,20,c1ccc(-c2ccc(Sc3nnc[nH]3)s2)cc1
+83,0,CCN(CC)CCC(=O)Nc1cccc(Cl)n1
+83,1,CCN(CC)CCC(=O)Nc1cccc(Cl)n1
+83,2,CCN(CC)CCC(=O)Nc1c(Cl)nc(Cl)c(Cl)c1Cl
+83,3,CCN(CC)CCC(=O)Nc1c(Cl)nc(Cl)c(Cl)c1Cl
+83,4,CCN(CC)CCC(=O)Nc1c(Cl)nc(Cl)c(Cl)c1Cl
+83,5,CCN(CC)CCC(=O)Nc1c(Cl)nc(Cl)c(Cl)c1Cl
+83,6,CCN(CC)CCC(=O)Nc1c(Cl)ccnc1Cl
+83,7,CCN(CC)Cc1nccnc1N(C)C
+83,8,CCN(CC)Cc1nccnc1Cl
+83,9,CCN(CC)Cc1nccnc1Cl
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,14,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,15,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,16,Cc1nonc1CN1CCN(C(=O)c2cccnc2)CC1
+83,17,Cc1nonc1CN1CCN(C(=O)C2CCC2)CC1
+83,18,Cc1nonc1CN1CCN(C(=O)C2CCC2)CC1
+83,19,Cc1nonc1CSc1nc2ncccn2n1
+83,20,Cc1nonc1CSc1nc2ncccn2n1
+84,0,CCNC(=O)OCc1cc(C)c(C)cc1C
+84,1,CCNC(=O)OCc1cc(C)c(C)cc1C
+84,2,CCNC(=O)OCc1cc(C)c(C)cc1C
+84,3,CCNC(=O)OCc1ccc(Cl)cc1C
+84,4,CCNC(=O)OCc1ccc(Cl)cc1C
+84,5,CCNC(=O)OCc1ccc(Cl)cc1C
+84,6,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,7,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2)cc1C
+84,8,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2)cc1C
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,18,CCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)C2CS(=O)(=O)CC21
+84,19,CCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)C2CS(=O)(=O)CC21
+84,20,CCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)C2CS(=O)(=O)CC21
+85,0,O=C(c1cn(Cc2ccc(Cl)cc2)c2c(Cl)cc(Cl)cc2c1=O)N1CCC2(CCCCO2)CC1
+85,1,O=C(c1cn(Cc2ccc(Cl)cc2)c2c(Cl)cc(Cl)cc2c1=O)N1CCC2(CCCCO2)CC1
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,13,COC1CCOC2CC(c3ccc(Cl)cc3)N(S(=O)(=O)c3cccc4cccnc34)CC12
+85,14,COC1CCOC2CC(c3ccc(Cl)cc3)N(S(=O)(=O)c3cccc4cccnc34)CC12
+85,15,COC1CCOC2CC(c3ccc(Cl)cc3)N(S(=O)(=O)c3cccc4cccnc34)CC12
+85,16,COC1CCOC2CC(c3ccc(Cl)cc3)N(S(=O)(=O)c3cccc4cccnc34)CC12
+85,17,COC1CCOC2CC(c3ccc(Cl)cc3)N(S(=O)(=O)c3cccc4cccnc34)CC12
+85,18,COC1CCOC2CCN(S(=O)(=O)c3cccc4nonc34)C(c3ccc(Cl)cc3)C12
+85,19,COC1CCOC2(CC(O)CN(N=Cc3ccc([N+](=O)[O-])o3)C2)C1
+85,20,COc1ccc2oc(S(=O)(=O)c3cccc4nonc34)c(C)c2c1
+86,0,COc1c(F)cccc1-c1ccc(C(=O)N2CCc3ccccc32)cc1
+86,1,COc1c(F)cccc1-c1ccc(C(=O)O)c(C(=O)O)c1
+86,2,COc1c(F)cccc1-c1ccc(C(=O)O)c(C(=O)O)c1
+86,3,COc1c(F)cccc1-c1ccc(C(=O)O)c(C(=O)O)c1
+86,4,COc1ccccc1S(=O)(=O)N1CC(C(=O)O)C(c2ccc(C)cc2)C1
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,12,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,13,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,14,CC1CCCC2(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C(=O)N12
+86,15,CC1CCCC2(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C(=O)N12
+86,16,CC1CCCC2(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C(=O)N12
+86,17,CC1Cc2ccc(C(=O)CSc3nncn3C)cc2CN1
+86,18,CC1Cc2ccc(C(=O)Sc3nnc(-c4ccccc4)[nH]3)cc2CN1
+86,19,Cc1nc2ccccn2c1C(=O)ON=Cc1ccc(S(C)(=O)=O)cc1
+86,20,Cc1nc2ccccn2c1-c1nnc(SCC(=O)O)n1-c1ccccc1
+87,0,COc1c(C)cccc1NC(=S)NCCc1ccc(Cl)cc1
+87,1,COc1c(C)cccc1NC(=S)NCCc1ccc(Cl)cc1
+87,2,COc1c(C)cccc1NC(=S)NCCc1ccc(Cl)cc1
+87,3,COc1cc([N+](=O)[O-])c(O)c(CNC(=O)CC(N)Cc2ccc(Cl)cc2)c1OC
+87,4,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1CNC(=O)CC(N)Cc1ccc(Cl)cc1
+87,5,COc1c(CNC(=O)CC(N)Cc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,6,COc1c(C=NNC(=S)NCc2ccccc2)c(C(=O)O)c2ccccc2c1OC
+87,7,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,8,COc1c(NC(=O)CC(C)=NNC(N)=S)c(OC)c2ccoc2c1[N+](=O)[O-]
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,13,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,14,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,15,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,16,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,17,COc1ccccc1N=C(S)NNC(=O)CC[n+]1ccccc1
+87,18,COc1ccccc1N=C(S)NNC(=O)CC[n+]1ccccc1
+87,19,COc1ccccc1N=C(S)NNC(=O)CC[n+]1ccccc1
+87,20,COc1ccccc1N=C(S)NNC(=O)CCSC
+88,0,O=C(CCN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+88,1,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(C(=O)N2CCCC2C(=O)O)cc1
+88,2,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(C(=O)N2CCCC2C(=O)O)cc1
+88,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1cccc(C(F)(F)F)c1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1cccc(C(F)(F)F)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,14,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1
+88,15,O=C1c2ccccc2C(=O)N1CC(CSc1cccc(Br)c1)=NNc1cccc(C(F)(F)F)c1
+88,16,O=C1c2ccccc2C(=O)N1CC(CSc1ccc(Br)cc1)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
+88,17,O=C1c2ccccc2C(=O)N1CC(CSc1ccc(Br)cc1)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
+88,18,O=C1c2ccccc2C(=O)N1CC(CSc1ccc(Br)cc1)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
+88,19,O=C1c2ccccc2C(=O)N1Cc1csc2nc(-c3cccc(OCc4ccccc4)c3)c(-c3ccccc3)n12
+88,20,O=C1c2ccccc2C(=O)N1Cc1csc2nc(-c3cccc(OCc4ccccc4)c3)c(-c3ccccc3)n12
+89,0,O=C(NCC1(c2cccc(F)c2)CC1)Nc1ccccc1Cl
+89,1,O=C(NCC1(c2ccccc2F)CC1)Nc1ccc(Cl)cc1
+89,2,O=C(NCC1(c2ccccc2F)CCCC1)Nc1ccc(Cl)cc1
+89,3,O=C(NCC1(c2ccccc2F)CCCC1)Nc1ccc(Cl)cc1
+89,4,O=C(Nc1ccccc1Cl)NC(Cc1ccccc1)C(=O)O
+89,5,O=C(Nc1ccccc1F)NC(Cc1ccccc1)C(=O)O
+89,6,O=C(Nc1ccccc1F)NC(Cc1ccccc1)C(=O)O
+89,7,O=C(Nc1ccccc1F)NC(Cc1ccccc1)C(=O)O
+89,8,O=C1CNC(=S)N1Cc1ccccc1F
+89,9,O=C1CNC(=S)N1Cc1ccccc1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NCCN1CC(O)c1ccccc1Cl
+89,13,O=C1NCCN1CC(O)c1ccccc1F
+89,14,O=C1NCCN1CC(O)c1ccccc1F
+89,15,O=C1NCCN1CC(O)c1ccccc1F
+89,16,O=C1NCCN1CC(O)c1ccccc1F
+89,17,O=C1NCCN1CC(O)c1cccc([N+](=O)[O-])c1
+89,18,O=C1NC(=NN=Cc2ccccc2O)C(c2ccccc2)(c2ccccc2)N1
+89,19,O=C1NC(=NN=Cc2ccccc2O)C(c2ccccc2)(c2ccccc2)N1
+89,20,O=C1NCC(=NN=Cc2cccc([N+](=O)[O-])c2)N1
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+91,1,N=C(N)c1ccc(COC(=O)C2(Cc3ccc(F)c(F)c3)c3ccccc3Oc3cc(Cl)ccc32)cc1
+91,2,N=C(N)c1ccc(COC(=O)c2cc3ccc(O)cc3cc2C(F)(F)F)cc1
+91,3,N=C(N)c1ccc(COC(=O)c2cc3ccc(O)cc3cc2C(F)(F)F)cc1
+91,4,N=C(N)c1ccc(COC(=O)c2cc3ccc(O)cc3cc2C(F)(F)F)cc1
+91,5,N=C(N)c1ccc(C#Cc2cnc(Oc3ccc(F)c(F)c3)nc2)cc1
+91,6,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,7,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,8,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,9,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(OCC(C#CP(=O)(O)O)SC2OC(CO)C(O)C(O)C2O)cc1
+91,13,CS(=O)(=O)c1cc(C#CP2(=S)OCC(O)(C(O)C(O)CO)O2)ccc1Cl
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+91,15,CS(=O)(=O)c1cc(C#CP(O)(=S)S)ccc1COC1OC(CO)C(O)C(O)C1O
+91,16,CS(=O)(=O)c1cc(C#CP(O)(=S)S)ccc1OC1OC(CO)C(O)C(O)C1O
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+92,2,CCC(C)C(NC(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1)C(=O)Nc1nncs1
+92,3,CCC(C)C(Nc1c(Nc2cccc(C(C)C)c2)c(=O)c1=O)C(=O)O
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+92,8,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,9,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
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+92,14,CCC(C(=O)Nc1cccc(-c2nnc3ncc(-c4ccccc4)nn23)c1)n1cccn1
+92,15,CCC(C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)n1ccnc1
+92,16,CCC(C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)n1ccnc1
+92,17,CCC(C(=O)Nc1ccc2ncc(-c3cccs3)nc2c1)n1cc(-c2ccccc2)cn1
+92,18,CCC(C(=O)N1CCN(c2cccc(-c3csc4ccccc34)c2)CC1)n1cccn1
+92,19,CCC(C(=O)N1CCN(c2cccc(-c3csc4ccccc34)c2)CC1)n1cccn1
+92,20,CCC(C(=O)N1CCN(c2cccc(-c3csc4ccccc34)c2)CC1)n1cccn1
+93,0,CNc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3Cl)C2)n1
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+93,2,CNc1cc(-c2nn(CCN(C)C)c3ncnc(N)c23)nc(C)n1
+93,3,Cn1cc(CNC(=O)c2cnccn2)c2ccc(CN3CCCC3)cc21
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+93,5,Cn1cc(CNC(Cc2ccccc2)C(=O)Nc2cnccn2)c2ccc(Cl)cc21
+93,6,O=c1c2[nH]c3ccccc3c2nc(NCc2cccnc2)n1CCc1ccccc1
+93,7,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,8,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,9,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,14,O=c1[nH]c(N2CCN(CC3CCOCC3)CC2)nc2cc(-c3ccccc3)sc12
+93,15,O=c1[nH]c(N2CCN(CC3CCOCC3)CC2)nc2cc(-c3ccccc3)sc12
+93,16,O=c1[nH]c(N2CCN(CC3CCOCC3)CC2)nc2cc(-c3ccccc3)sc12
+93,17,O=c1c2ncn(CCN3CCCC3)c2nc2oc(-c3ccccc3)nn12
+93,18,OCCN1CCN(Cc2nc3c4ccccc4ncn3n2)CC1
+93,19,OCCN1CCN(Cc2nc3c4ccccc4ncn3n2)CC1
+93,20,c1ccc2c(c1)ncn1nc(SCCN3CCNCC3)nc21
+94,0,O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,1,O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,2,O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,3,O=C(CNC(=O)c1ccc(F)cc1)OCc1ccc(Cl)cc1
+94,4,O=C(CNc1ccc(F)c(Cl)c1)c1ccco1
+94,5,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,6,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,8,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,14,O=C(COc1ccc(F)cc1)N1CCC(Oc2cccnc2)CC1
+94,15,O=C(COc1ccc(F)cc1)N1CCC(Oc2cccnc2)CC1
+94,16,O=C(COc1ccc(F)cc1)N1CCC(Oc2cccnc2)CC1
+94,17,O=C(COc1ccc(F)cc1)N1CCC(Oc2cccnc2)CC1
+94,18,O=C(COc1ccc(F)cc1)N1CCC(Oc2cccnc2)CC1
+94,19,O=C(COc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1
+94,20,O=C(COc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1
+95,0,NCCCNC(=O)c1ccc(Cl)cc1
+95,1,CNC(=O)CCNC(=O)c1ccc(Cl)cc1
+95,2,CNC(=O)CCNc1ccc(OC)cn1
+95,3,CNC(=O)CCNc1ccc(OC)cn1
+95,4,CNC(=O)CCn1cc2c(n1)CCCC2
+95,5,CNC(=O)CCn1ncc2ccccc21
+95,6,CNC(=O)CCn1ncc2ccccc21
+95,7,CNC(=O)CCn1cc2ccccc2n1
+95,8,CNC(=O)CCn1cc(Br)cn1
+95,9,CNC(=O)CCn1cc(Br)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,15,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,16,CNC(=O)CSc1nccc(OC)n1
+95,17,CNC(=O)CSc1nccc(OC)n1
+95,18,CNC(=O)CSc1nccc(OC)n1
+95,19,CNC(=O)CSc1nccn1-c1ccccc1
+95,20,CNC(=O)CSc1nccn1-c1ccccc1
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+96,2,CCOc1nc(-c2cccc(NC(=O)Cc3cccc(OC)c3)c2)cnc1N
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+96,4,CCOc1nc(-c2cccc(NC(=O)C3CCCO3)c2)cnc1N
+96,5,CCOc1nc(-c2cccc(OCC(N)=O)c2)cnc1NCc1ccccc1
+96,6,CCOc1nc(-c2cccc(OCC(N)=O)c2)cnc1NCc1ccccc1
+96,7,CCOc1cc(C2=NOC(=Cc3cccc(OC)c3)N2)ccc1OCC(=O)O
+96,8,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1cccc(OC)c1)CO2
+96,9,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1cccc(OC)c1)CO2
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+96,11,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,12,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,13,CCOc1ccc2c(c1)C(NCc1nc(-c3ccccc3)no1)CCCO2
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+99,13,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(C(=O)O)sc3CC2)cc1
+99,14,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3[nH]c(-c4ccccc4)nc(=O)c3CC2)cc1
+99,15,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3[nH]c(-c4ccccc4)nc(=O)c3CC2)cc1
+99,16,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3[nH]c(-c4ccccc4)nc(=O)c3CC2)cc1
+99,17,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)cc1
+99,18,CC(=O)N1CCc2c(sc3nnn(-c4ccccc4C)c(=O)c23)C1
+99,19,CC(=O)N1CCc2c(sc3nnn(-c4ccccc4C)c(=O)c23)C1
+99,20,CC(=O)N1CCc2c(sc3nnn(-c4ccccc4OC(C)C)c(=O)c23)C1
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c8d61e759b10ca6a1c0178669fc197c26ea6c20e
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/output.txt
@@ -0,0 +1,717 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=Direction_Embedding_01 --contrastive_SSL=contrastive_SSL_01 --alpha_step_option=random --alpha_step_option_random_num=1 --SSL_noise_level=2 --alpha_01=1 --alpha_02=0 --alpha_03=1 --output_folder=results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100
+Sat Aug 27 07:43:47 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=2.0, alpha=3.0, alpha_01=1.0, alpha_02=0.0, alpha_03=1.0, alpha_split_num=21, alpha_step_option='random', alpha_step_option_random_num=1, atom_vocab=<hgraph.vocab.Vocab object at 0x2b15d2850fd0>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_01', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='Direction_Embedding_01', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 21.74 seconds, Data: Sat Aug 27 07:44:42 2022
+Loading from results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_01/10_100_random_1_1_0_1_2_100/generated_latent_z.npy.
+alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
+
  0%|          | 0/100 [00:00<?, ?it/s]epoch: 0	loss: 1.307643447608485
+
  1%|          | 1/100 [00:00<00:10,  9.73it/s]epoch: 1	loss: 1.3062948042261744
+epoch: 2	loss: 1.3052281324429575
+
  3%|▎         | 3/100 [00:00<00:09, 10.13it/s]epoch: 3	loss: 1.3032539705591535
+epoch: 4	loss: 1.3014380810378672
+
  5%|▌         | 5/100 [00:00<00:08, 10.79it/s]epoch: 5	loss: 1.299607648007334
+epoch: 6	loss: 1.2977503227317762
+
  7%|▋         | 7/100 [00:00<00:08, 11.27it/s]epoch: 7	loss: 1.295160900030115
+epoch: 8	loss: 1.2960930711004226
+
  9%|▉         | 9/100 [00:00<00:08, 11.36it/s]epoch: 9	loss: 1.2938067712963701
+epoch: 10	loss: 1.2902744435539062
+
 11%|█         | 11/100 [00:00<00:07, 11.40it/s]epoch: 11	loss: 1.2897331201374795
+epoch: 12	loss: 1.2874180341322004
+
 13%|█▎        | 13/100 [00:01<00:07, 11.31it/s]epoch: 13	loss: 1.2854382118519305
+epoch: 14	loss: 1.2837505281931187
+
 15%|█▌        | 15/100 [00:01<00:07, 11.33it/s]epoch: 15	loss: 1.2841833019485405
+epoch: 16	loss: 1.282525075207865
+
 17%|█▋        | 17/100 [00:01<00:07, 11.33it/s]epoch: 17	loss: 1.2799910431520696
+epoch: 18	loss: 1.2763772292360727
+
 19%|█▉        | 19/100 [00:01<00:07, 11.34it/s]epoch: 19	loss: 1.2742047285769542
+epoch: 20	loss: 1.2740162044113221
+
 21%|██        | 21/100 [00:01<00:06, 11.39it/s]epoch: 21	loss: 1.2725833691820874
+epoch: 22	loss: 1.2704724047536566
+
 23%|██▎       | 23/100 [00:01<00:06, 11.43it/s]epoch: 23	loss: 1.2698481206062384
+epoch: 24	loss: 1.2656319860403848
+
 25%|██▌       | 25/100 [00:02<00:06, 11.42it/s]epoch: 25	loss: 1.2653293792497426
+epoch: 26	loss: 1.2634614637054231
+
 27%|██▋       | 27/100 [00:02<00:06, 11.62it/s]epoch: 27	loss: 1.2610431954855645
+epoch: 28	loss: 1.258167210603516
+
 29%|██▉       | 29/100 [00:02<00:05, 11.88it/s]epoch: 29	loss: 1.2576300307264272
+epoch: 30	loss: 1.2559459150688266
+
 31%|███       | 31/100 [00:02<00:05, 11.73it/s]epoch: 31	loss: 1.2529507945723304
+epoch: 32	loss: 1.252025767973767
+
 33%|███▎      | 33/100 [00:02<00:05, 11.55it/s]epoch: 33	loss: 1.2493220722101392
+epoch: 34	loss: 1.2458595014832337
+
 35%|███▌      | 35/100 [00:03<00:05, 11.51it/s]epoch: 35	loss: 1.245341605175247
+epoch: 36	loss: 1.2443053823893169
+
 37%|███▋      | 37/100 [00:03<00:05, 11.46it/s]epoch: 37	loss: 1.2428251851806276
+epoch: 38	loss: 1.2427621202548105
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 39%|███▉      | 39/100 [00:03<00:05, 11.43it/s]epoch: 39	loss: 1.2399625956129268
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 41%|████      | 41/100 [00:03<00:05, 11.37it/s]epoch: 41	loss: 1.2385043607450807
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 43%|████▎     | 43/100 [00:03<00:04, 11.41it/s]epoch: 43	loss: 1.2343477860746361
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 45%|████▌     | 45/100 [00:03<00:04, 11.39it/s]epoch: 45	loss: 1.2325258301862463
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 47%|████▋     | 47/100 [00:04<00:04, 11.32it/s]epoch: 47	loss: 1.2292188495930496
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 49%|████▉     | 49/100 [00:04<00:04, 11.32it/s]epoch: 49	loss: 1.2269630599336239
+epoch: 50	loss: 1.2254546428144522
+
 51%|█████     | 51/100 [00:04<00:04, 11.32it/s]epoch: 51	loss: 1.2241631789178162
+epoch: 52	loss: 1.221543066690065
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 53%|█████▎    | 53/100 [00:04<00:04, 11.33it/s]epoch: 53	loss: 1.222233485126468
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 55%|█████▌    | 55/100 [00:04<00:03, 11.37it/s]epoch: 55	loss: 1.220236449274712
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 57%|█████▋    | 57/100 [00:04<00:03, 11.21it/s]epoch: 57	loss: 1.2152840669889386
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 59%|█████▉    | 59/100 [00:05<00:03, 11.16it/s]epoch: 59	loss: 1.2127705778536635
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 61%|██████    | 61/100 [00:05<00:03, 11.25it/s]epoch: 61	loss: 1.2109996860210588
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 63%|██████▎   | 63/100 [00:05<00:03, 11.32it/s]epoch: 63	loss: 1.208664964755617
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 65%|██████▌   | 65/100 [00:05<00:03, 11.58it/s]epoch: 65	loss: 1.207145541054608
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 67%|██████▋   | 67/100 [00:05<00:02, 11.52it/s]epoch: 67	loss: 1.205639034855458
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 69%|██████▉   | 69/100 [00:06<00:02, 11.43it/s]epoch: 69	loss: 1.203225436840305
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 71%|███████   | 71/100 [00:06<00:02, 11.38it/s]epoch: 71	loss: 1.201596711697187
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 73%|███████▎  | 73/100 [00:06<00:02, 11.54it/s]epoch: 73	loss: 1.198704149040946
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 75%|███████▌  | 75/100 [00:06<00:02, 11.53it/s]epoch: 75	loss: 1.1993862530569255
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 77%|███████▋  | 77/100 [00:06<00:01, 11.52it/s]epoch: 77	loss: 1.196538342397925
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 79%|███████▉  | 79/100 [00:06<00:01, 11.51it/s]epoch: 79	loss: 1.1952097395022894
+epoch: 80	loss: 1.1946490115871278
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 81%|████████  | 81/100 [00:07<00:01, 11.52it/s]epoch: 81	loss: 1.1933594578756606
+epoch: 82	loss: 1.192549712843458
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 83%|████████▎ | 83/100 [00:07<00:01, 11.46it/s]epoch: 83	loss: 1.1933962283280455
+epoch: 84	loss: 1.1926752946395114
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 85%|████████▌ | 85/100 [00:07<00:01, 11.40it/s]epoch: 85	loss: 1.1910195709273432
+epoch: 86	loss: 1.190550769933745
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 87%|████████▋ | 87/100 [00:07<00:01, 11.40it/s]epoch: 87	loss: 1.1893156723712004
+epoch: 88	loss: 1.1894254290891706
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 89%|████████▉ | 89/100 [00:07<00:00, 11.38it/s]epoch: 89	loss: 1.1890755775265638
+epoch: 90	loss: 1.1878511436498642
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 91%|█████████ | 91/100 [00:07<00:00, 11.42it/s]epoch: 91	loss: 1.1884161363203445
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 93%|█████████▎| 93/100 [00:08<00:00, 11.36it/s]epoch: 93	loss: 1.1867728875822596
+epoch: 94	loss: 1.1870959486084793
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 95%|█████████▌| 95/100 [00:08<00:00, 11.33it/s]epoch: 95	loss: 1.1848990735329297
+epoch: 96	loss: 1.1840676129951486
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 97%|█████████▋| 97/100 [00:08<00:00, 11.37it/s]epoch: 97	loss: 1.1846796119817895
+epoch: 98	loss: 1.184690780128235
+
 99%|█████████▉| 99/100 [00:08<00:00, 11.38it/s]epoch: 99	loss: 1.1821897625137698
+
100%|██████████| 100/100 [00:08<00:00, 11.44it/s]
+
+direction basis list: torch.Size([10, 32])
+tensor([[-0.0229, -0.0253,  0.0715, -0.0521,  0.0588,  0.0544,  0.1191,  0.0114,
+         -0.0366,  0.2181,  0.1468,  0.2480,  0.0065, -0.0347, -0.0881, -0.1007,
+         -0.2466,  0.0989,  0.0406, -0.1094, -0.0206, -0.0182, -0.0974,  0.1776,
+         -0.0040,  0.0467, -0.1066, -0.0092,  0.0464,  0.0218,  0.1203, -0.1889],
+        [-0.0909, -0.0806, -0.1320,  0.0017, -0.1280, -0.1433,  0.0731, -0.0228,
+         -0.0525, -0.0390,  0.1156,  0.0095,  0.0450, -0.1446,  0.1388,  0.0025,
+         -0.1402,  0.0518, -0.0095,  0.0559,  0.0028, -0.1542, -0.0039, -0.1557,
+          0.1294,  0.0547,  0.1450, -0.0154,  0.0178, -0.0135, -0.0505, -0.0714],
+        [ 0.0510,  0.0442, -0.0521,  0.0214, -0.0389,  0.0590, -0.1330, -0.0072,
+          0.1083,  0.0217,  0.0963, -0.1057, -0.1084,  0.0471, -0.0695,  0.0172,
+          0.0097, -0.0157, -0.0594,  0.0444, -0.2432, -0.0760, -0.0753, -0.1006,
+         -0.0160, -0.1871, -0.1078, -0.1724, -0.0164,  0.0426,  0.0166, -0.0128],
+        [-0.0450, -0.0492, -0.0436, -0.0707,  0.0535, -0.1688,  0.0080,  0.0739,
+         -0.0602,  0.0553,  0.1077,  0.1240,  0.0454, -0.0117, -0.0480,  0.0201,
+         -0.0748,  0.1629, -0.0639, -0.1135, -0.0371, -0.2792,  0.2381,  0.0231,
+         -0.0259,  0.0219, -0.2934, -0.0249, -0.0230, -0.0299, -0.0129, -0.1280],
+        [ 0.0776,  0.0647, -0.0889, -0.0199,  0.1104, -0.1252,  0.0107, -0.0374,
+         -0.0797,  0.1955,  0.1129, -0.0940,  0.0404, -0.0758,  0.1047,  0.1245,
+         -0.0006, -0.0187, -0.0498, -0.0261,  0.0059, -0.1789,  0.0645,  0.0798,
+         -0.0527, -0.0723, -0.1731, -0.1125,  0.0925,  0.2111,  0.0158, -0.0316],
+        [ 0.2745, -0.0135, -0.0302, -0.0118,  0.0707, -0.0144,  0.0326,  0.0113,
+         -0.0910, -0.0321, -0.0594,  0.1130,  0.0115, -0.0061,  0.0518, -0.0302,
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+         -0.0873, -0.0929,  0.0349, -0.1150,  0.1545,  0.0969,  0.1291,  0.0127],
+        [ 0.0754,  0.0282,  0.1558, -0.0151,  0.0717,  0.1513,  0.0589, -0.0870,
+          0.1316, -0.0110, -0.1257, -0.1881, -0.0612,  0.1011,  0.0349,  0.2011,
+         -0.0087, -0.1201,  0.0068, -0.0753,  0.0150,  0.0934,  0.0435, -0.0123,
+          0.0108, -0.0311,  0.1091, -0.0133,  0.0682,  0.1743, -0.0045,  0.0283],
+        [-0.0082, -0.0656,  0.0032,  0.1148,  0.1013,  0.1044,  0.2263, -0.0368,
+          0.1140,  0.0331,  0.0207, -0.0304,  0.0559,  0.1318, -0.0095,  0.0324,
+          0.1249,  0.0201, -0.0040,  0.0054, -0.0194,  0.0064, -0.1399,  0.0331,
+         -0.0931, -0.0213, -0.0309,  0.0680,  0.0294, -0.1205,  0.0334, -0.0617],
+        [ 0.0145, -0.0454,  0.1114,  0.2091, -0.0487,  0.0326,  0.0126, -0.0306,
+          0.0214,  0.1416, -0.0129, -0.0314,  0.1493, -0.0026,  0.0849,  0.1387,
+         -0.0936, -0.0764,  0.1820, -0.0801, -0.0491, -0.0028, -0.0524, -0.0652,
+         -0.2073, -0.0064, -0.0830,  0.1359, -0.0275, -0.1802,  0.1634, -0.0097],
+        [-0.0998, -0.0729,  0.0035,  0.1924, -0.1271,  0.0817, -0.2525,  0.0510,
+         -0.1067, -0.0995,  0.0045, -0.0885,  0.0304, -0.0491,  0.0134,  0.0318,
+         -0.1034, -0.2207,  0.1389, -0.0819, -0.0877, -0.1284,  0.0965,  0.0188,
+          0.1492, -0.1206, -0.1363, -0.0892,  0.0261,  0.0755, -0.0277,  0.0698]],
+       device='cuda:0')
+valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
+invalid count: 0
+(2, 0)	tanimoto	direction-0	success ratio: 12.0
+(2, 0.2)	tanimoto	direction-0	success ratio: 46.0
+(3, 0)	tanimoto	direction-0	success ratio: 12.0
+(3, 0.2)	tanimoto	direction-0	success ratio: 46.0
+(4, 0)	tanimoto	direction-0	success ratio: 12.0
+(4, 0.2)	tanimoto	direction-0	success ratio: 46.0
+(5, 0)	tanimoto	direction-0	success ratio: 12.0
+(5, 0.2)	tanimoto	direction-0	success ratio: 46.0
+invalid count: 0
+(2, 0)	tanimoto	direction-1	success ratio: 9.0
+(2, 0.2)	tanimoto	direction-1	success ratio: 35.0
+(3, 0)	tanimoto	direction-1	success ratio: 9.0
+(3, 0.2)	tanimoto	direction-1	success ratio: 35.0
+(4, 0)	tanimoto	direction-1	success ratio: 9.0
+(4, 0.2)	tanimoto	direction-1	success ratio: 35.0
+(5, 0)	tanimoto	direction-1	success ratio: 8.0
+(5, 0.2)	tanimoto	direction-1	success ratio: 34.0
+invalid count: 0
+(2, 0)	tanimoto	direction-2	success ratio: 13.0
+(2, 0.2)	tanimoto	direction-2	success ratio: 48.0
+(3, 0)	tanimoto	direction-2	success ratio: 13.0
+(3, 0.2)	tanimoto	direction-2	success ratio: 48.0
+(4, 0)	tanimoto	direction-2	success ratio: 11.0
+(4, 0.2)	tanimoto	direction-2	success ratio: 46.0
+(5, 0)	tanimoto	direction-2	success ratio: 10.0
+(5, 0.2)	tanimoto	direction-2	success ratio: 45.0
+invalid count: 0
+(2, 0)	tanimoto	direction-3	success ratio: 7.0
+(2, 0.2)	tanimoto	direction-3	success ratio: 36.0
+(3, 0)	tanimoto	direction-3	success ratio: 7.0
+(3, 0.2)	tanimoto	direction-3	success ratio: 36.0
+(4, 0)	tanimoto	direction-3	success ratio: 7.0
+(4, 0.2)	tanimoto	direction-3	success ratio: 36.0
+(5, 0)	tanimoto	direction-3	success ratio: 5.0
+(5, 0.2)	tanimoto	direction-3	success ratio: 34.0
+invalid count: 0
+(2, 0)	tanimoto	direction-4	success ratio: 23.0
+(2, 0.2)	tanimoto	direction-4	success ratio: 61.0
+(3, 0)	tanimoto	direction-4	success ratio: 19.0
+(3, 0.2)	tanimoto	direction-4	success ratio: 57.0
+(4, 0)	tanimoto	direction-4	success ratio: 15.0
+(4, 0.2)	tanimoto	direction-4	success ratio: 53.0
+(5, 0)	tanimoto	direction-4	success ratio: 10.0
+(5, 0.2)	tanimoto	direction-4	success ratio: 47.0
+invalid count: 0
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+(2, 0.2)	MolWt	direction-6	success ratio: 2.0
+(3, 0)	MolWt	direction-6	success ratio: 0.0
+(3, 0.2)	MolWt	direction-6	success ratio: 2.0
+(4, 0)	MolWt	direction-6	success ratio: 0.0
+(4, 0.2)	MolWt	direction-6	success ratio: 2.0
+(5, 0)	MolWt	direction-6	success ratio: 0.0
+(5, 0.2)	MolWt	direction-6	success ratio: 2.0
+invalid count: 0
+(2, 0)	MolWt	direction-7	success ratio: 0.0
+(2, 0.2)	MolWt	direction-7	success ratio: 5.0
+(3, 0)	MolWt	direction-7	success ratio: 0.0
+(3, 0.2)	MolWt	direction-7	success ratio: 5.0
+(4, 0)	MolWt	direction-7	success ratio: 0.0
+(4, 0.2)	MolWt	direction-7	success ratio: 5.0
+(5, 0)	MolWt	direction-7	success ratio: 0.0
+(5, 0.2)	MolWt	direction-7	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-8	success ratio: 9.0
+(2, 0.2)	MolWt	direction-8	success ratio: 24.0
+(3, 0)	MolWt	direction-8	success ratio: 8.0
+(3, 0.2)	MolWt	direction-8	success ratio: 23.0
+(4, 0)	MolWt	direction-8	success ratio: 5.0
+(4, 0.2)	MolWt	direction-8	success ratio: 20.0
+(5, 0)	MolWt	direction-8	success ratio: 4.0
+(5, 0.2)	MolWt	direction-8	success ratio: 19.0
+invalid count: 0
+(2, 0)	MolWt	direction-9	success ratio: 2.0
+(2, 0.2)	MolWt	direction-9	success ratio: 7.0
+(3, 0)	MolWt	direction-9	success ratio: 2.0
+(3, 0.2)	MolWt	direction-9	success ratio: 7.0
+(4, 0)	MolWt	direction-9	success ratio: 2.0
+(4, 0.2)	MolWt	direction-9	success ratio: 7.0
+(5, 0)	MolWt	direction-9	success ratio: 1.0
+(5, 0.2)	MolWt	direction-9	success ratio: 6.0
+invalid count: 0
+(2, 0)	qed	direction-0	success ratio: 1.0
+(2, 0.2)	qed	direction-0	success ratio: 9.0
+(3, 0)	qed	direction-0	success ratio: 1.0
+(3, 0.2)	qed	direction-0	success ratio: 9.0
+(4, 0)	qed	direction-0	success ratio: 1.0
+(4, 0.2)	qed	direction-0	success ratio: 9.0
+(5, 0)	qed	direction-0	success ratio: 1.0
+(5, 0.2)	qed	direction-0	success ratio: 9.0
+invalid count: 0
+(2, 0)	qed	direction-1	success ratio: 0.0
+(2, 0.2)	qed	direction-1	success ratio: 3.0
+(3, 0)	qed	direction-1	success ratio: 0.0
+(3, 0.2)	qed	direction-1	success ratio: 3.0
+(4, 0)	qed	direction-1	success ratio: 0.0
+(4, 0.2)	qed	direction-1	success ratio: 3.0
+(5, 0)	qed	direction-1	success ratio: 0.0
+(5, 0.2)	qed	direction-1	success ratio: 3.0
+invalid count: 0
+(2, 0)	qed	direction-2	success ratio: 0.0
+(2, 0.2)	qed	direction-2	success ratio: 9.0
+(3, 0)	qed	direction-2	success ratio: 0.0
+(3, 0.2)	qed	direction-2	success ratio: 9.0
+(4, 0)	qed	direction-2	success ratio: 0.0
+(4, 0.2)	qed	direction-2	success ratio: 9.0
+(5, 0)	qed	direction-2	success ratio: 0.0
+(5, 0.2)	qed	direction-2	success ratio: 9.0
+invalid count: 0
+(2, 0)	qed	direction-3	success ratio: 0.0
+(2, 0.2)	qed	direction-3	success ratio: 5.0
+(3, 0)	qed	direction-3	success ratio: 0.0
+(3, 0.2)	qed	direction-3	success ratio: 5.0
+(4, 0)	qed	direction-3	success ratio: 0.0
+(4, 0.2)	qed	direction-3	success ratio: 5.0
+(5, 0)	qed	direction-3	success ratio: 0.0
+(5, 0.2)	qed	direction-3	success ratio: 5.0
+invalid count: 0
+(2, 0)	qed	direction-4	success ratio: 6.0
+(2, 0.2)	qed	direction-4	success ratio: 13.0
+(3, 0)	qed	direction-4	success ratio: 2.0
+(3, 0.2)	qed	direction-4	success ratio: 9.0
+(4, 0)	qed	direction-4	success ratio: 1.0
+(4, 0.2)	qed	direction-4	success ratio: 8.0
+(5, 0)	qed	direction-4	success ratio: 1.0
+(5, 0.2)	qed	direction-4	success ratio: 8.0
+invalid count: 0
+(2, 0)	qed	direction-5	success ratio: 0.0
+(2, 0.2)	qed	direction-5	success ratio: 2.0
+(3, 0)	qed	direction-5	success ratio: 0.0
+(3, 0.2)	qed	direction-5	success ratio: 2.0
+(4, 0)	qed	direction-5	success ratio: 0.0
+(4, 0.2)	qed	direction-5	success ratio: 2.0
+(5, 0)	qed	direction-5	success ratio: 0.0
+(5, 0.2)	qed	direction-5	success ratio: 2.0
+invalid count: 0
+(2, 0)	qed	direction-6	success ratio: 0.0
+(2, 0.2)	qed	direction-6	success ratio: 2.0
+(3, 0)	qed	direction-6	success ratio: 0.0
+(3, 0.2)	qed	direction-6	success ratio: 2.0
+(4, 0)	qed	direction-6	success ratio: 0.0
+(4, 0.2)	qed	direction-6	success ratio: 2.0
+(5, 0)	qed	direction-6	success ratio: 0.0
+(5, 0.2)	qed	direction-6	success ratio: 2.0
+invalid count: 0
+(2, 0)	qed	direction-7	success ratio: 0.0
+(2, 0.2)	qed	direction-7	success ratio: 3.0
+(3, 0)	qed	direction-7	success ratio: 0.0
+(3, 0.2)	qed	direction-7	success ratio: 3.0
+(4, 0)	qed	direction-7	success ratio: 0.0
+(4, 0.2)	qed	direction-7	success ratio: 3.0
+(5, 0)	qed	direction-7	success ratio: 0.0
+(5, 0.2)	qed	direction-7	success ratio: 3.0
+invalid count: 0
+(2, 0)	qed	direction-8	success ratio: 3.0
+(2, 0.2)	qed	direction-8	success ratio: 15.0
+(3, 0)	qed	direction-8	success ratio: 2.0
+(3, 0.2)	qed	direction-8	success ratio: 14.0
+(4, 0)	qed	direction-8	success ratio: 1.0
+(4, 0.2)	qed	direction-8	success ratio: 13.0
+(5, 0)	qed	direction-8	success ratio: 1.0
+(5, 0.2)	qed	direction-8	success ratio: 13.0
+invalid count: 0
+(2, 0)	qed	direction-9	success ratio: 0.0
+(2, 0.2)	qed	direction-9	success ratio: 4.0
+(3, 0)	qed	direction-9	success ratio: 0.0
+(3, 0.2)	qed	direction-9	success ratio: 4.0
+(4, 0)	qed	direction-9	success ratio: 0.0
+(4, 0.2)	qed	direction-9	success ratio: 4.0
+(5, 0)	qed	direction-9	success ratio: 0.0
+(5, 0.2)	qed	direction-9	success ratio: 4.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 46.0, ('tanimoto', 0, 3, 0.2): 46.0, ('tanimoto', 0, 4, 0.2): 46.0, ('tanimoto', 0, 5, 0.2): 46.0, ('tanimoto', 0, 2, 0): 12.0, ('tanimoto', 0, 3, 0): 12.0, ('tanimoto', 0, 4, 0): 12.0, ('tanimoto', 0, 5, 0): 12.0, ('tanimoto', 1, 2, 0.2): 35.0, ('tanimoto', 1, 3, 0.2): 35.0, ('tanimoto', 1, 4, 0.2): 35.0, ('tanimoto', 1, 5, 0.2): 34.0, ('tanimoto', 1, 2, 0): 9.0, ('tanimoto', 1, 3, 0): 9.0, ('tanimoto', 1, 4, 0): 9.0, ('tanimoto', 1, 5, 0): 8.0, ('tanimoto', 2, 2, 0.2): 48.0, ('tanimoto', 2, 3, 0.2): 48.0, ('tanimoto', 2, 4, 0.2): 46.0, ('tanimoto', 2, 5, 0.2): 45.0, ('tanimoto', 2, 2, 0): 13.0, ('tanimoto', 2, 3, 0): 13.0, ('tanimoto', 2, 4, 0): 11.0, ('tanimoto', 2, 5, 0): 10.0, ('tanimoto', 3, 2, 0): 7.0, ('tanimoto', 3, 2, 0.2): 36.0, ('tanimoto', 3, 3, 0): 7.0, ('tanimoto', 3, 3, 0.2): 36.0, ('tanimoto', 3, 4, 0): 7.0, ('tanimoto', 3, 4, 0.2): 36.0, ('tanimoto', 3, 5, 0): 5.0, ('tanimoto', 3, 5, 0.2): 34.0, ('tanimoto', 4, 2, 0): 23.0, ('tanimoto', 4, 2, 0.2): 61.0, ('tanimoto', 4, 3, 0): 19.0, ('tanimoto', 4, 3, 0.2): 57.0, ('tanimoto', 4, 4, 0): 15.0, ('tanimoto', 4, 4, 0.2): 53.0, ('tanimoto', 4, 5, 0.2): 47.0, ('tanimoto', 4, 5, 0): 10.0, ('tanimoto', 5, 2, 0.2): 30.0, ('tanimoto', 5, 3, 0.2): 30.0, ('tanimoto', 5, 4, 0.2): 30.0, ('tanimoto', 5, 5, 0.2): 30.0, ('tanimoto', 5, 2, 0): 1.0, ('tanimoto', 5, 3, 0): 1.0, ('tanimoto', 5, 4, 0): 1.0, ('tanimoto', 5, 5, 0): 1.0, ('tanimoto', 6, 2, 0.2): 10.0, ('tanimoto', 6, 3, 0.2): 10.0, ('tanimoto', 6, 4, 0.2): 10.0, ('tanimoto', 6, 5, 0.2): 10.0, ('tanimoto', 6, 2, 0): 0.0, ('tanimoto', 6, 3, 0): 0.0, ('tanimoto', 6, 4, 0): 0.0, ('tanimoto', 6, 5, 0): 0.0, ('tanimoto', 7, 2, 0): 6.0, ('tanimoto', 7, 2, 0.2): 38.0, ('tanimoto', 7, 3, 0): 6.0, ('tanimoto', 7, 3, 0.2): 38.0, ('tanimoto', 7, 4, 0): 6.0, ('tanimoto', 7, 4, 0.2): 38.0, ('tanimoto', 7, 5, 0): 5.0, ('tanimoto', 7, 5, 0.2): 37.0, ('tanimoto', 8, 2, 0.2): 57.0, ('tanimoto', 8, 3, 0.2): 56.0, ('tanimoto', 8, 4, 0.2): 53.0, ('tanimoto', 8, 5, 0.2): 50.0, ('tanimoto', 8, 2, 0): 15.0, ('tanimoto', 8, 3, 0): 14.0, ('tanimoto', 8, 4, 0): 11.0, ('tanimoto', 8, 5, 0): 8.0, ('tanimoto', 9, 2, 0.2): 35.0, ('tanimoto', 9, 3, 0.2): 35.0, ('tanimoto', 9, 4, 0.2): 35.0, ('tanimoto', 9, 5, 0.2): 32.0, ('tanimoto', 9, 2, 0): 7.0, ('tanimoto', 9, 3, 0): 7.0, ('tanimoto', 9, 4, 0): 7.0, ('tanimoto', 9, 5, 0): 4.0, ('MolLogP', 0, 2, 0.2): 9.0, ('MolLogP', 0, 3, 0.2): 9.0, ('MolLogP', 0, 4, 0.2): 9.0, ('MolLogP', 0, 5, 0.2): 9.0, ('MolLogP', 0, 2, 0): 1.0, ('MolLogP', 0, 3, 0): 1.0, ('MolLogP', 0, 4, 0): 1.0, ('MolLogP', 0, 5, 0): 1.0, ('MolLogP', 1, 2, 0.2): 6.0, ('MolLogP', 1, 3, 0.2): 6.0, ('MolLogP', 1, 4, 0.2): 6.0, ('MolLogP', 1, 5, 0.2): 6.0, ('MolLogP', 1, 2, 0): 0.0, ('MolLogP', 1, 3, 0): 0.0, ('MolLogP', 1, 4, 0): 0.0, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 2, 2, 0.2): 8.0, ('MolLogP', 2, 3, 0.2): 8.0, ('MolLogP', 2, 4, 0.2): 7.0, ('MolLogP', 2, 5, 0.2): 6.0, ('MolLogP', 2, 2, 0): 2.0, ('MolLogP', 2, 3, 0): 2.0, ('MolLogP', 2, 4, 0): 1.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0.2): 7.0, ('MolLogP', 3, 3, 0.2): 7.0, ('MolLogP', 3, 4, 0.2): 7.0, ('MolLogP', 3, 5, 0.2): 7.0, ('MolLogP', 3, 2, 0): 0.0, ('MolLogP', 3, 3, 0): 0.0, ('MolLogP', 3, 4, 0): 0.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0): 7.0, ('MolLogP', 4, 2, 0.2): 19.0, ('MolLogP', 4, 3, 0): 3.0, ('MolLogP', 4, 3, 0.2): 15.0, ('MolLogP', 4, 4, 0.2): 14.0, ('MolLogP', 4, 5, 0.2): 11.0, ('MolLogP', 4, 4, 0): 2.0, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0.2): 2.0, ('MolLogP', 5, 3, 0.2): 2.0, ('MolLogP', 5, 4, 0.2): 2.0, ('MolLogP', 5, 5, 0.2): 2.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 2, 0.2): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 3, 0.2): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 4, 0.2): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0.2): 1.0, ('MolLogP', 7, 3, 0.2): 1.0, ('MolLogP', 7, 4, 0.2): 1.0, ('MolLogP', 7, 5, 0.2): 1.0, ('MolLogP', 7, 2, 0): 0.0, ('MolLogP', 7, 3, 0): 0.0, ('MolLogP', 7, 4, 0): 0.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0): 6.0, ('MolLogP', 8, 2, 0.2): 14.0, ('MolLogP', 8, 3, 0): 5.0, ('MolLogP', 8, 3, 0.2): 13.0, ('MolLogP', 8, 4, 0): 4.0, ('MolLogP', 8, 4, 0.2): 12.0, ('MolLogP', 8, 5, 0.2): 10.0, ('MolLogP', 8, 5, 0): 2.0, ('MolLogP', 9, 2, 0.2): 4.0, ('MolLogP', 9, 3, 0.2): 4.0, ('MolLogP', 9, 4, 0.2): 4.0, ('MolLogP', 9, 5, 0.2): 4.0, ('MolLogP', 9, 2, 0): 0.0, ('MolLogP', 9, 3, 0): 0.0, ('MolLogP', 9, 4, 0): 0.0, ('MolLogP', 9, 5, 0): 0.0, ('TPSA', 0, 2, 0.2): 14.0, ('TPSA', 0, 3, 0.2): 14.0, ('TPSA', 0, 4, 0.2): 14.0, ('TPSA', 0, 5, 0.2): 14.0, ('TPSA', 0, 2, 0): 1.0, ('TPSA', 0, 3, 0): 1.0, ('TPSA', 0, 4, 0): 1.0, ('TPSA', 0, 5, 0): 1.0, ('TPSA', 1, 2, 0): 1.0, ('TPSA', 1, 2, 0.2): 5.0, ('TPSA', 1, 3, 0): 1.0, ('TPSA', 1, 3, 0.2): 5.0, ('TPSA', 1, 4, 0): 1.0, ('TPSA', 1, 4, 0.2): 5.0, ('TPSA', 1, 5, 0): 1.0, ('TPSA', 1, 5, 0.2): 5.0, ('TPSA', 2, 2, 0.2): 7.0, ('TPSA', 2, 3, 0.2): 7.0, ('TPSA', 2, 4, 0.2): 6.0, ('TPSA', 2, 5, 0.2): 5.0, ('TPSA', 2, 2, 0): 3.0, ('TPSA', 2, 3, 0): 3.0, ('TPSA', 2, 4, 0): 2.0, ('TPSA', 2, 5, 0): 1.0, ('TPSA', 3, 2, 0): 5.0, ('TPSA', 3, 2, 0.2): 9.0, ('TPSA', 3, 3, 0): 5.0, ('TPSA', 3, 3, 0.2): 9.0, ('TPSA', 3, 4, 0): 5.0, ('TPSA', 3, 4, 0.2): 9.0, ('TPSA', 3, 5, 0): 4.0, ('TPSA', 3, 5, 0.2): 8.0, ('TPSA', 4, 2, 0): 12.0, ('TPSA', 4, 2, 0.2): 20.0, ('TPSA', 4, 3, 0): 8.0, ('TPSA', 4, 3, 0.2): 16.0, ('TPSA', 4, 4, 0): 6.0, ('TPSA', 4, 4, 0.2): 14.0, ('TPSA', 4, 5, 0): 5.0, ('TPSA', 4, 5, 0.2): 13.0, ('TPSA', 5, 2, 0.2): 10.0, ('TPSA', 5, 3, 0.2): 10.0, ('TPSA', 5, 4, 0.2): 10.0, ('TPSA', 5, 5, 0.2): 10.0, ('TPSA', 5, 2, 0): 2.0, ('TPSA', 5, 3, 0): 2.0, ('TPSA', 5, 4, 0): 2.0, ('TPSA', 5, 5, 0): 2.0, ('TPSA', 6, 2, 0.2): 3.0, ('TPSA', 6, 3, 0.2): 3.0, ('TPSA', 6, 4, 0.2): 3.0, ('TPSA', 6, 5, 0.2): 3.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 7, 2, 0.2): 4.0, ('TPSA', 7, 3, 0.2): 4.0, ('TPSA', 7, 4, 0.2): 4.0, ('TPSA', 7, 5, 0.2): 4.0, ('TPSA', 7, 2, 0): 0.0, ('TPSA', 7, 3, 0): 0.0, ('TPSA', 7, 4, 0): 0.0, ('TPSA', 7, 5, 0): 0.0, ('TPSA', 8, 2, 0): 7.0, ('TPSA', 8, 2, 0.2): 18.0, ('TPSA', 8, 3, 0): 6.0, ('TPSA', 8, 3, 0.2): 17.0, ('TPSA', 8, 4, 0): 5.0, ('TPSA', 8, 4, 0.2): 16.0, ('TPSA', 8, 5, 0.2): 14.0, ('TPSA', 8, 5, 0): 3.0, ('TPSA', 9, 2, 0.2): 8.0, ('TPSA', 9, 3, 0.2): 8.0, ('TPSA', 9, 4, 0.2): 8.0, ('TPSA', 9, 5, 0.2): 8.0, ('TPSA', 9, 2, 0): 2.0, ('TPSA', 9, 3, 0): 2.0, ('TPSA', 9, 4, 0): 2.0, ('TPSA', 9, 5, 0): 2.0, ('HeavyAtomCount', 0, 2, 0.2): 25.0, ('HeavyAtomCount', 0, 3, 0.2): 25.0, ('HeavyAtomCount', 0, 4, 0.2): 25.0, ('HeavyAtomCount', 0, 5, 0.2): 25.0, ('HeavyAtomCount', 0, 2, 0): 4.0, ('HeavyAtomCount', 0, 3, 0): 4.0, ('HeavyAtomCount', 0, 4, 0): 4.0, ('HeavyAtomCount', 0, 5, 0): 4.0, ('HeavyAtomCount', 1, 2, 0): 2.0, ('HeavyAtomCount', 1, 2, 0.2): 9.0, ('HeavyAtomCount', 1, 3, 0): 2.0, ('HeavyAtomCount', 1, 3, 0.2): 9.0, ('HeavyAtomCount', 1, 4, 0): 2.0, ('HeavyAtomCount', 1, 4, 0.2): 9.0, ('HeavyAtomCount', 1, 5, 0): 1.0, ('HeavyAtomCount', 1, 5, 0.2): 8.0, ('HeavyAtomCount', 2, 2, 0.2): 19.0, ('HeavyAtomCount', 2, 3, 0.2): 19.0, ('HeavyAtomCount', 2, 4, 0.2): 19.0, ('HeavyAtomCount', 2, 5, 0.2): 17.0, ('HeavyAtomCount', 2, 2, 0): 3.0, ('HeavyAtomCount', 2, 3, 0): 3.0, ('HeavyAtomCount', 2, 4, 0): 3.0, ('HeavyAtomCount', 2, 5, 0): 1.0, ('HeavyAtomCount', 3, 2, 0): 2.0, ('HeavyAtomCount', 3, 2, 0.2): 7.0, ('HeavyAtomCount', 3, 3, 0): 2.0, ('HeavyAtomCount', 3, 3, 0.2): 7.0, ('HeavyAtomCount', 3, 4, 0): 2.0, ('HeavyAtomCount', 3, 4, 0.2): 7.0, ('HeavyAtomCount', 3, 5, 0.2): 6.0, ('HeavyAtomCount', 3, 5, 0): 1.0, ('HeavyAtomCount', 4, 2, 0): 9.0, ('HeavyAtomCount', 4, 2, 0.2): 14.0, ('HeavyAtomCount', 4, 3, 0): 5.0, ('HeavyAtomCount', 4, 3, 0.2): 10.0, ('HeavyAtomCount', 4, 4, 0): 2.0, ('HeavyAtomCount', 4, 4, 0.2): 7.0, ('HeavyAtomCount', 4, 5, 0): 1.0, ('HeavyAtomCount', 4, 5, 0.2): 6.0, ('HeavyAtomCount', 5, 2, 0.2): 10.0, ('HeavyAtomCount', 5, 3, 0.2): 10.0, ('HeavyAtomCount', 5, 4, 0.2): 10.0, ('HeavyAtomCount', 5, 5, 0.2): 10.0, ('HeavyAtomCount', 5, 2, 0): 0.0, ('HeavyAtomCount', 5, 3, 0): 0.0, ('HeavyAtomCount', 5, 4, 0): 0.0, ('HeavyAtomCount', 5, 5, 0): 0.0, ('HeavyAtomCount', 6, 2, 0.2): 1.0, ('HeavyAtomCount', 6, 3, 0.2): 1.0, ('HeavyAtomCount', 6, 4, 0.2): 1.0, ('HeavyAtomCount', 6, 5, 0.2): 1.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0.2): 6.0, ('HeavyAtomCount', 7, 3, 0.2): 6.0, ('HeavyAtomCount', 7, 4, 0.2): 6.0, ('HeavyAtomCount', 7, 5, 0.2): 6.0, ('HeavyAtomCount', 7, 2, 0): 0.0, ('HeavyAtomCount', 7, 3, 0): 0.0, ('HeavyAtomCount', 7, 4, 0): 0.0, ('HeavyAtomCount', 7, 5, 0): 0.0, ('HeavyAtomCount', 8, 2, 0): 11.0, 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+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 23.0 & 7.0 & 12.0 & 11.0 & 9.0 & 6.0\\
+result 2 0.20 & 61.0 & 19.0 & 20.0 & 28.0 & 24.0 & 15.0\\
+result 3 0.00 & 19.0 & 5.0 & 8.0 & 10.0 & 8.0 & 2.0\\
+result 3 0.20 & 57.0 & 15.0 & 17.0 & 27.0 & 23.0 & 14.0\\
+result 4 0.00 & 15.0 & 4.0 & 6.0 & 7.0 & 5.0 & 1.0\\
+result 4 0.20 & 53.0 & 14.0 & 16.0 & 25.0 & 20.0 & 13.0\\
+result 5 0.00 & 12.0 & 2.0 & 5.0 & 4.0 & 4.0 & 1.0\\
+result 5 0.20 & 50.0 & 11.0 & 14.0 & 25.0 & 20.0 & 13.0\\
+end
+Sat Aug 27 08:20:40 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
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+oid sha256:b32c5064c723dca6ca12b62009bf19a821f8ff1e7f5d641fb03ce9af11e7acc5
+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..9ff6f0d6fcd866140578a8bb064ccaaa23d7e9d1
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
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+45,0,CC(C)=CCCC(C)=CCOc1ccccc1NC(=O)CCCCCNC(=O)OCc1ccccc1
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+45,4,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
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+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+47,1,NC(CC(=O)O)C(=O)CCc1ccccc1F
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+47,3,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,4,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,5,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,6,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,7,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,8,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,12,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,13,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,14,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,15,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,16,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,17,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1nc2ccccc2[nH]1
+47,18,CN(CCCc1ccccc1)C(=O)C(C)(C)Sc1nc2ccccc2[nH]1
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+47,20,CN(CCCc1ccccc1)C(=O)C(C)(C)Sc1nc2ccccc2[nH]1
+48,0,COc1ccc(CC(C)C)cc1
+48,1,COc1ccc(CC(C)C)cc1
+48,2,COc1ccc(CC(C)C)cc1
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+48,4,OCCC(c1ccccc1)c1ccc(F)cc1
+48,5,OCCC(c1ccccc1)c1ccc(F)cc1
+48,6,OCCC(c1ccccc1)c1ccc(F)cc1
+48,7,OCCC(c1ccccc1)c1ccc(F)cc1
+48,8,OCCC(c1ccccc1)c1ccc(F)cc1
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
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+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=Cc1c(O)cc(O)c(C(=O)c2c(O)cc(O)cc2O)c1O
+58,16,COC(=O)C=Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O
+58,17,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+58,18,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+58,19,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+58,20,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+59,0,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,1,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,2,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,3,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,4,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,5,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,6,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1cc2cccnc2cc1N1CCN(C(C)=O)CC1
+59,15,COc1cc2ncccc2cc1N1CCN(C(C)=O)CC1
+59,16,COc1cc2ncccc2cc1N1CCN(C(C)=O)CC1
+59,17,COc1ccccc1-n1cnc(C(N)=O)n1
+59,18,COc1ccccc1-n1cnc(C(N)=O)n1
+59,19,COc1ccc2[nH]c(C(C)O)nc2c1-n1cncn1
+59,20,COc1ccccc1N(C)c1nc(C)cc(O)n1
+60,0,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,1,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,2,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,3,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,4,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,5,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,6,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,7,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccccc1)NN=Cc1ccccn1
+60,18,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+60,19,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+60,20,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+61,0,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1ccc(F)cc1
+61,1,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,2,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,3,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,4,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,5,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccc(F)cc12)C1CCC(O)CC1
+61,6,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccc(F)cc12)C1CCC(O)CC1
+61,7,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC2CCCC2)c1
+61,8,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC2CCCC2)c1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,12,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,13,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,14,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,15,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,16,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2nc(C(F)(F)F)c3c2CCCC3)c1
+61,17,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2nc(C(F)(F)F)c3c2CCCC3)c1
+61,18,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,19,O=C(NCC1CCCCC1)c1cccc(C(=O)NC2CCc3cc(OCCN4CCCCC4)ccc32)n1
+61,20,O=C(NC1CCC(NC(=O)c2cccc(C(=O)NCC3CCCCC3)n2)C1)c1cccc(F)c1
+62,0,O=C(NCCS(=O)(=O)N1CCc2cc(F)ccc2C1)Nc1ccc(F)cc1
+62,1,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,2,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,3,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,4,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,5,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,6,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,7,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,13,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,14,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,15,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,16,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,17,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,18,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,19,O=C(NCc1ccccc1)N1CCC2(CC1)C(O)CC2OCc1ccccc1
+62,20,O=C(NCc1ccccc1)N1CCC2(CC1)C(O)CC2OCc1ccccc1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,13,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,16,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,17,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,1,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,2,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,3,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,4,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,5,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,6,CCCCC(=O)NC(Cc1ccccc1C)C(=O)O
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3Cl)C2)cc1
+66,1,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3Cl)C2)cc1
+66,2,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3Cl)C2)cc1
+66,3,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,4,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)c(C)c1
+66,18,CCOc1ccc(Nc2nc(C(C)C)nc3cc4c(c(NCCN(C)C)c23)CCCC4)cc1
+66,19,CCOc1ccc(Nc2nc(C(C)C)nc3cc(Nc4ccnc(NCCN(C)C)n4)ccc23)cc1
+66,20,CCOc1ccc(Nc2nc(C(C)C)nc3cc(Nc4ccnc(NCCN(C)C)n4)ccc23)cc1
+67,0,COC(=O)CCNC(=S)NCc1ccco1
+67,1,COC(=O)CCNC(=S)NCc1ccco1
+67,2,COC(=O)CCNC(=S)NCc1ccco1
+67,3,COC(=O)CCNC(=S)NCc1ccco1
+67,4,COC(=O)CCNC(=S)NCC1CCCO1
+67,5,COC(=O)CCNC(=S)NCC1CCCO1
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(N)=NCC1CCOC1
+67,17,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,18,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,19,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,20,COCC(C)NCCN(C(C)C)C1CCCCC1
+68,0,CCC(Cc1cccc(Cl)c1)NC(=O)CN1CCN(Cc2ccc(OCC3CC3(F)F)cc2)CC1
+68,1,CCC(Cc1cccc(Cl)c1)NC(=O)C1CCN(CCOc2ccc(NC(=O)CCCCC3CCSS3)cc2)CC1
+68,2,CCC(Cc1cccc(Cl)c1)NC(=O)C1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
+68,3,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCOc1ccc(Cl)cc1Cl)n2CC1CCC(N)CC1
+68,4,CCC(CC)C(=O)Nc1nc2cc(-c3cccnc3Oc3cccc(CN4CCN(C)CC4)c3)ccc2[nH]1
+68,5,CCC(CC)C(=O)Nc1nc2cc(-c3cccnc3Oc3cccc(NC(=O)CCCCCCC(=O)O)c3)ccc2[nH]1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,20,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+69,0,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccc(Cl)cc1
+69,1,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccc(Cl)cc1
+69,2,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccc(Cl)cc1
+69,3,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccccc1
+69,4,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccccc1
+69,5,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+69,6,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCCC3)c(NCCN3CCCC3)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCCC3)c(NCCN3CCCC3)c2)c(=O)c1=O
+69,20,O=C(NCCN1CCOCC1)c1ccc2nc(NC(=O)c3nccs3)sc2c1
+70,0,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,1,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,2,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,3,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,4,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,5,COc1ccccc1NCP(=O)(O)O
+70,6,COc1ccccc1NCP(=O)(O)O
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,9,COc1ccccc1NC(=S)NC1CCOCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,17,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,18,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,19,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,20,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+71,0,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,1,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,2,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,3,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,15,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,17,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,18,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,19,Cn1cc(-c2ccccc2)cc1-c1ccccc1
+71,20,Cn1cc(-c2ccccc2)cc1-c1ccccc1
+72,0,O=C(Oc1ccccc1Cl)c1ccco1
+72,1,O=C(Oc1ccccc1Cl)c1ccco1
+72,2,O=C(Oc1ccccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(O)c1ccccc1Br
+72,13,O=C(O)c1ccccc1Br
+72,14,O=C(O)c1ccccc1Br
+72,15,O=C(O)c1ccccc1Br
+72,16,O=C(O)c1ccccc1Br
+72,17,O=C(O)c1ccccc1Br
+72,18,O=C(O)c1ccccc1Br
+72,19,O=C(c1ccco1)N1CCOCC1
+72,20,O=C(c1ccccc1)N1CCOCC1
+73,0,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,1,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,2,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,3,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,4,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,5,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,6,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(C)NCC(C)NC(=O)c1cnccn1
+73,13,CC(C)NCC(C)NC(=O)c1cnccn1
+73,14,CC(C)NCC(C)NC(=O)c1cnccn1
+73,15,CC(C)NCC(C)NC(=O)c1ccnn1C
+73,16,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,17,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,18,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,19,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,20,CCC(CNC)NC(=O)c1cnn(C(C)C)c1
+74,0,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,1,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,2,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,3,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,4,CN1CCN(C(=O)Cc2csc3cc(Br)ccc23)CC1
+74,5,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,6,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,7,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,8,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,13,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,14,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,15,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,16,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,17,CN1CCN(Cc2cc3ccccc3s2)C(C(=O)N2CCC(C(N)=O)CC2)C1
+74,18,CN1CCN(Cc2cccc3ccccc23)C2(CCN(C(=O)c3cccn3C)CC2)C1=O
+74,19,CN1CCN(C(=O)NC2CCC(N3CCCC3)CC2)C(Cc2ccccc2)C1=O
+74,20,CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1csc3ccccc13)CC2
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,16,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,17,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,18,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,19,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,20,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+76,0,CNC(CCC1SCCCS1)c1ccccc1
+76,1,O=C(C=Cc1cc(Cl)c(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,2,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,3,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,4,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,5,O=C(C=Cc1c(F)cccc1-c1ccccc1)c1ccccc1
+76,6,O=C(C=Cc1c(F)cccc1-c1ccccc1)c1ccccc1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(Cc1ccccc1)NCCc1ccccc1
+77,0,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,1,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,2,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,3,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,13,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,14,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,15,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,16,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,17,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,18,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,19,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,20,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+78,0,CC(C)(C)NC(=O)COc1ccc(F)c(Cl)c1
+78,1,CC(C)(C)NC(=O)COc1ccc(F)c(Cl)c1
+78,2,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC1C(NC(=O)C(C)(C)C)CCC2(CCCC(C)(C)C2)C1(C)C
+78,17,CC1C(NC(=O)C(C)(C)C)CCC2(CCCC(C)(C)C2)C1(C)C
+78,18,CC1C(NC(=O)C(C)(C)C)CCC2(CCCC(C)(C)C2)C1(C)C
+78,19,CC1CC2(CCCC(C)(C)C2)C2C(C)(C(=O)O)CCCC2(C)C1NC(=O)C(C)(C)C
+78,20,CC1CC2(CCCC(C)(C)C2)C2CCC(C)(C)CC2(C)C1NC(=O)C(C)(C)C
+79,0,Cc1cc(C(=O)C=Cc2ccccc2)c(C)o1
+79,1,Cc1cc(C(=O)C=Cc2ccccc2)c(C)o1
+79,2,CCOC(=O)C1=CC(c2ccccc2)C(C#N)C(=O)O1
+79,3,CCOC(=O)C1=CC(c2ccccc2)C(C#N)C(=O)O1
+79,4,CCOC(=O)C1=CC(c2ccccc2)C(C#N)C(=O)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,15,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,16,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,17,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,18,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,19,CC(C)(C)n1ccc(C(=O)c2ccccc2)c1
+79,20,CC(C)(C)n1ccc(C(=O)c2ccccc2)c1
+80,0,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,1,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,2,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,3,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,4,COc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1OC
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,16,COc1ccc(O)c(C(=O)C=Cc2cccs2)c1
+80,17,COc1ccc(O)c(C(=O)C=Cc2cccs2)c1
+80,18,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+80,19,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+80,20,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+81,0,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,2,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,3,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,4,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,8,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,9,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,16,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,17,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC(C)C)cc3)c2n1
+81,18,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC(C)C)cc3)c2n1
+81,19,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC4CCNCC4)cc3)c2n1
+81,20,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC4CCNCC4)cc3)c2n1
+82,0,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,4,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,Cc1nonc1CC(=O)NC1CC1
+83,1,Cc1nonc1CC(=O)NC1CC1
+83,2,Cc1nonc1CC(=O)NC1CC1
+83,3,Cc1nonc1CC(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)NC1CC1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1N(C)C
+83,13,CCN(CC)Cc1nccnc1N(C)C
+83,14,CCN(CC)Cc1nccnc1N(C)C
+83,15,CCN(CC)Cc1nccnc1N(C)C
+83,16,CCN(CC)Cc1nccnc1N(C)C
+83,17,CCN(CC)Cc1nccnc1N(C)C
+83,18,CCN(CC)Cc1nccnc1N(C)C
+83,19,CCN(CC)Cc1nccnc1N(C)C
+83,20,C=CCN(Cc1cnccn1)C(=O)c1ccsc1
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,15,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,16,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,17,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,18,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,19,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,20,CCNC(=O)Oc1cc(C)c(C)cc1C
+85,0,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCC(O)C12)c1ccco1
+85,1,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCC(O)C12)c1ccco1
+85,2,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCCC12)c1ccc(Br)o1
+85,3,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCCC12)c1ccc(Br)o1
+85,4,O=C(OC1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2-n2c(Cl)nnc21)c1ccco1
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,13,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,15,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,17,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,18,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,19,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc3ccccc3c21
+85,20,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc3ccccc3c21
+86,0,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,1,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,2,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,3,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,4,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,5,COc1ccccc1S(=O)(=O)N1CCCC1c1ccc(C)c(O)c1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1C(c2ccccc2)C=CC(C)(C)C1c1ccccc1
+86,17,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,18,COc1ccc2c(cc(C(=O)O)c(=O)n2C)c1Sc1ccc(C(=O)O)cc1
+86,19,COc1ccc2c(cc(C(=O)O)c(=O)n2C)c1Sc1ccc(C(=O)O)cc1
+86,20,COc1ccc2c(c1Sc1ccc(C(=O)O)cc1)C(C)=CC(C)(C)N2
+87,0,COc1cccc(NC(=S)NN=CCC(=O)c2ccc(Cl)cc2)c1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,14,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,15,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,16,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,17,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,18,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,19,O=C(NCc1ccccc1)C(=Cc1cccc2ccccc12)NC(=O)c1cccs1
+87,20,O=C(Cn1c(=O)[nH]c2ccccc21)NN=CC(O)c1ccccc1
+88,0,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
+88,1,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
+88,2,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,3,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,4,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,5,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,6,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,7,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,8,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,9,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,13,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(-c2noc(C3(c4ccc(Cl)cc4)CC3)n2)c1
+88,14,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(-c2noc(C(c3ccccc3)c3ccc(Cl)cc3)n2)c1
+88,15,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)OCCCc2c[nH]cn2)c1
+88,16,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,17,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,18,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,19,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,20,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+89,0,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,16,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,17,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,18,O=C1N(Cc2ccccc2)C(=S)NC1(c1ccccc1)c1ccccc1
+89,19,O=C1N(Cc2ccccc2)C(=S)NC1(c1ccccc1)c1ccccc1
+89,20,O=C1N(Cc2ccccc2)C(=S)NC1(c1ccccc1)c1ccccc1
+90,0,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,1,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,2,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,3,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,4,COc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
+90,5,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
+90,6,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,7,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,12,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,13,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,14,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,15,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,16,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,17,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,18,COc1ccc(OC(C)C(=O)O)cc1OC
+90,19,COc1ccc(OC(C)C(=O)O)c2c1[nH]c1ccccc12
+90,20,COc1ccc(OC(C)C(=O)O)c2c1[nH]c1ccccc12
+91,0,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)P(=O)(OCCCl)OCC(Cl)(Cl)Cl)cc1
+91,1,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)P(=O)(OCCCl)OCC(Cl)(Cl)Cl)cc1
+91,2,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)P(=O)(OCCCl)OCC(Cl)(Cl)Cl)cc1
+91,3,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)P(=O)(OCCCl)OCC(Cl)(Cl)Cl)cc1
+91,4,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)C2CCOCC2)cc1
+91,5,CS(=O)(=O)c1ccc(C#CP(=S)(OCC(F)(F)F)OC2OC(CO)C(O)C(O)C2O)cc1
+91,6,CS(=O)(=O)c1ccc(C#CP(=S)(OCC2OC(O)C(O)C(O)C2O)OC(CO)CO)cc1
+91,7,CS(=O)(=O)c1ccc(C#CP(=S)(OCC2OC(O)C(O)C(O)C2O)OC(CO)CO)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..05eaebbea50f217aab82c4c2dbcca4507f09309b
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_1.csv
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+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+23,16,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
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+34,18,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,19,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,20,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+35,1,O=C(C=Cc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1)NO
+35,2,O=C(Cc1ccccc1Br)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
+35,3,O=C(Cc1ccccc1Br)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
+35,4,O=C(Cc1ccccc1Br)NCCN1CCN(Cc2ccc3ccccc3c2)CC1
+35,5,O=C(Cc1ccccc1Nc1ncnc2c(C(F)(F)F)cccc12)NCc1cccs1
+35,6,O=C(Cc1ccccc1Nc1ncnc2c(C(F)(F)F)cccc12)NCc1cccs1
+35,7,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,8,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
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+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
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+40,19,CCCCN1C(=O)N(c2ccccc2)C2(CCN(Cc3ccccc3)CC2)C1=O
+40,20,CCCCN1C(=O)N(c2ccccc2)C2(CCN(Cc3ccccc3)CC2)C1=O
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+42,2,CSc1c(Cl)ncnc1NCc1ccco1
+42,3,CSc1c(Cl)ncnc1NCc1ccco1
+42,4,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccco1
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+42,7,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccco1
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+43,1,CNC(c1ccccc1)P(=O)(O)O
+43,2,CNC(c1ccccc1)P(=O)(O)O
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+43,4,O=C(Nc1ccccc1)C1CCCN1
+43,5,O=C(Nc1ccccc1)C1CCCN1
+43,6,O=C(Nc1ccccc1)C1CCCN1
+43,7,O=C(Nc1ccccc1)C1CCCN1
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+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
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+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)N1CCCC1
+43,18,O=C(Nc1ccccc1)N1CCCC1
+43,19,O=C(Nc1ccccc1)N1CCCC1
+43,20,O=C(Nc1ccccc1)N1CCCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1O
+44,1,O=C(NCCc1ccccc1)c1ccccc1O
+44,2,O=C(NCCc1ccccc1)c1ccccc1O
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1
+44,14,O=C(NCCc1ccccc1)c1ccccc1
+44,15,O=C(NCCc1ccccc1)c1ccccc1
+44,16,O=C(NCCc1ccccc1)c1ccccc1
+44,17,O=C(NCCc1ccccc1)c1ccccc1
+44,18,O=C(NCCc1ccccc1)c1ccccc1
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+45,0,NCCCCOC(=O)CNC(=O)C1CCC(CNC(=O)OCc2ccccc2)CC1
+45,1,C=C(CO)CNC1CCc2cc(OC)c(OC)cc2C1CCC(=O)NC(CO)Cc1ccccc1
+45,2,C=C(C)CNC(=O)C1CCC(CNC(=O)c2c(-c3ccccc3OC)noc2C)CC1
+45,3,C=C(C)CNC(=O)C1CCC(CNC(=O)c2c(-c3ccccc3OC)noc2C)CC1
+45,4,C=C(C)CNC(=O)C1CCC(CNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1
+45,5,C=C(C)CNC(=O)C1CCC(CNC(=O)Cn2ccc(OCc3c(C)cc(C)cc3C)cc2=O)CC1
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+66,7,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,18,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+66,19,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+66,20,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(N)=NCC1CCOC1
+67,17,COC(=O)CCNC(N)=NCC1CCOC1
+67,18,COC(=O)CCNC(N)=NCC1CCOC1
+67,19,COC(=O)CCNC(N)=NCC1CCOC1
+67,20,COC(C)CNCC(O)COc1ccccc1
+68,0,CCC(CC)c1cc(OCCN2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c2cc(-c3ccc(OC)cc3)ccc2n1
+68,1,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,2,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,3,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,4,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,5,CCC(CC)c1cccc(NC(=O)NCc2cccc(OCc3ccc(C(F)(F)F)cn3)c2)n1
+68,6,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,8,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,13,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,14,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,15,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,16,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,17,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,18,CCC(CC)C(=O)NC1CCCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)C1=O
+68,19,CCC(CC)C(=O)N1CCN(c2cccc(CNc3ccc(C(=O)NCCN(C)C)cn3)c2)CC1
+68,20,CCC(C)C(CN1CCN(Cc2cccc(Cl)c2)CC1)NC(=O)CNS(=O)(=O)c1ccc(-c2ccc3ccccc3n2)cc1
+69,0,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,1,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,2,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,3,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,4,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,5,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,6,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,7,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,13,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,14,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,15,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,16,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,17,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,18,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,19,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,20,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+70,0,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,1,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,2,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,3,CNC(=O)Oc1cccc2ccccc12
+70,4,CNC(=O)Oc1cccc2ccccc12
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,14,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,15,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,16,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,17,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,18,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,19,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+70,20,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+71,0,Cn1c(-c2ccc(Cl)cc2)nc(Nc2ccccc2)c1-c1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)nc(Nc2ccccc2)c1-c1ccccc1
+71,2,Cn1cc(-c2ccc(Cl)cc2)nc1N
+71,3,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,4,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,5,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,6,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,1,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,2,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,3,O=C(c1ccco1)N1CCOCC1
+72,4,O=C(c1ccco1)N1CCOCC1
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,17,O=C(O)c1ccccc1Br
+72,18,N#CC(=O)N1CCOCC1
+72,19,N#CC(=O)N1CCOCC1
+72,20,N#CC(=O)N1CCOCC1
+73,0,CC(CNCC(F)(F)F)(OC(=O)NC1CCCCC12CCCCC2)C1CCCCC12CCCCC2
+73,1,CC(CNCC(F)(F)F)(OC(=O)NC1CCCCC12CCCCC2)C1CCCCC12CCCCC2
+73,2,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
+73,3,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
+73,4,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
+73,5,CC(CNC(C)(C)C)OC(=O)NC1CCCC1
+73,6,CC(CNC(C)(C)C)OC(=O)NC1CCCC1
+73,7,CC(CNC(C)(C)C)OC(=O)NC1CCCC1
+73,8,CC(CNC(C)(C)C)NC(=O)OCC1Cc2ccccc2C1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)c1cnccn1
+73,13,CCC(NCC(N)C(C)C)c1cnccn1
+73,14,CCC(NCC(N)C(C)C)c1cnccn1
+73,15,CCC(NCC(N)C(C)C)c1cnccn1
+73,16,CCC(NCC(N)C(C)C)c1cnccn1
+73,17,CCC(NCC(N)C(C)C)c1cnccn1
+73,18,CCC(NCC(N)C(C)C)c1cnccn1
+73,19,CCC(NC(C)CNC(=O)c1cnccn1)c1cnn(C)c1
+73,20,CCC(NC(C)CNC(=O)c1cnccn1)c1cnn(C)c1
+74,0,CN1CC(C)(C)N(CCCNc2c3c(nc4ccccc24)CCCC3)C(=O)C1(C)C
+74,1,CN1CC(C)(C)N(CCCNc2c3c(nc4ccccc24)CCCC3)C(=O)C1(C)C
+74,2,CN1CCN(CCC2=CS(=O)(=O)c3ccccc32)C2(CCN(C3CCOCC3)CC2)C1=O
+74,3,CN1CCN(CCC2=CS(=O)(=O)c3ccccc32)C2(CCN(C3CCOCC3)CC2)C1=O
+74,4,CN1CCN(CCC2=CS(=O)(=O)c3ccccc32)C2(CCN(C3CCOCC3)CC2)C1=O
+74,5,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)C2(CCNCC2)C1=O
+74,6,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,7,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,15,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,16,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,17,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,18,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,19,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,20,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,16,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,17,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,18,COC(=O)Nc1nc2c(F)cccc2s1
+75,19,COC(=O)Nc1nc2c(F)cccc2s1
+75,20,COC(=O)Nc1nc2c(F)cccc2s1
+76,0,C[N+](C)(C)CCCC(=O)O
+76,1,C[N+](C)(C)CCCC(=O)O
+76,2,C[N+](C)(C)CCCC(=O)Nc1ccccc1
+76,3,C[N+](C)(C)CCCCN
+76,4,C[N+](C)(C)CCCCN
+76,5,C[N+](C)(C)CCCCN
+76,6,C[N+](C)(C)CCCCN
+76,7,C[N+](C)(C)CCCCN
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(NCCc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,14,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,15,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,16,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,17,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,18,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,19,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,20,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+78,0,CC(C)(CC(=O)NC1CCC(O)(O)CC1)c1ccc(F)cc1
+78,1,CC(C)(CC(=O)NC1CCC(O)(O)CC1)c1ccc(F)cc1
+78,2,CC(C)(CC(=O)NC1CCC(F)(F)CC1)c1ccc(O)cc1
+78,3,CC(C)(CC(=O)NC1CCC(F)(F)CC1)c1ccc(O)cc1
+78,4,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1O
+78,5,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,6,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,7,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,8,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,14,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,15,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,16,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,17,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,18,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,19,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,20,CC(C)(C)OC(=O)NCc1c[nH]nc1-c1ccc(F)cc1
+79,0,CC=C(C)Cc1csc2ccccc12
+79,1,CC=C(C)Cc1cc2ccccc2s1
+79,2,CC=C(C)Cc1cc2ccccc2s1
+79,3,CC=C(C)CC1=Nc2ccccc2CC1
+79,4,CC=C(C)C(=O)c1c2c(nc3ccccc13)CCCC2
+79,5,CC=C(C)C(=O)c1cc2ccccc2s1
+79,6,CC=C(C)C(=O)c1cc2ccccc2s1
+79,7,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,15,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,16,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,17,CCOC(=O)c1sc(Cc2ccccc2)nc1C
+79,18,CCOC(=O)C(Cc1ccccc1)c1cc2ccccc2s1
+79,19,CCOC(=O)c1nnc2ccnn2c1Cc1ccccc1
+79,20,CCOC(=O)c1nnc2ccnn2c1Cc1ccccc1
+80,0,COc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2C)cc1OC
+80,1,COc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2C)cc1OC
+80,2,COc1ccc(NC(=O)CC(=O)NCc2ccco2)cc1OC
+80,3,COc1ccc(NC(=O)CC(=O)Nc2nnc(C)s2)cc1OC
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,15,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,16,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,17,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,18,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,19,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,20,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+81,0,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N3CCOCC3)nc12
+81,1,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N3CCOCC3)nc12
+81,2,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N3CCOCC3)nc12
+81,3,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,4,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,5,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,6,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,7,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,8,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,15,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,16,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,18,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,19,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,20,COCCN1CCN(C(=O)c2ccc(Nc3ncc4ccccc4n3)cc2)CC1
+82,0,Fc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,1,c1ccc(-c2ccc(OCCn3ccnc3)cc2)cc1
+82,2,c1ccc(-c2ccc(OCCn3ccnc3)cc2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,20,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+83,0,NCCCN=C(S)Nc1cccc(Cl)n1
+83,1,NCCCN=C(S)Nc1cccc(Cl)n1
+83,2,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,3,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,4,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,5,CC=CC(=O)CN(C)c1nn[nH]n1
+83,6,CC=CC(=O)CN(C)c1nn[nH]n1
+83,7,CC=CC(=O)CN(C)c1nn[nH]n1
+83,8,CC=CC(=O)CN1CCN(c2ncccn2)CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,13,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,14,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,15,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,16,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,17,CC(C)CN1C(C)(C)CCS1(=O)=O
+83,18,CC(C)CN1C(C)(C)CCS1(=O)=O
+83,19,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+83,20,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,18,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,19,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,20,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+85,0,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,1,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,2,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,3,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,4,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,5,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,14,COC1CCC2(CCN(Cc3ccc(C)o3)CC2)OC1
+85,15,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,16,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,17,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,18,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,19,COC1COCC2(CCC(=O)N(Cc3ccc4ccccc4n3)C2)C1
+85,20,COC1COCC2(CCCN(Cc3ccc4ccccc4n3)C2)C1
+86,0,CN1c2ccc(O)cc2C2C=CCC2C1c1ccc(O)c(O)c1
+86,1,CN1c2ccc(O)cc2CCC1c1ccc(O)c(C(=O)O)c1
+86,2,CN1c2ccc(O)cc2CCC1c1ccc(O)c(C(=O)O)c1
+86,3,CN1Cc2ccccc2C(c2ccc(O)c(C(=O)O)c2)C1
+86,4,CN1Cc2ccccc2C(c2ccc(O)c(C(=O)O)c2)C1
+86,5,CN1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2C(C(=O)O)C1
+86,6,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,7,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,C=CCN(CC=C)C(=O)C(c1ccccc1)c1ccc(OC)cc1
+87,1,COc1cc([N+](=O)[O-])cc(C=NNC(=O)C(N)CC(=O)O)c1OC
+87,2,COc1cc([N+](=O)[O-])cc(C=NNC(=S)NCC(=O)O)c1OC
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,17,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,18,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,19,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,20,COc1ccc(NC(=S)NN=CCCc2ccccc2)cc1
+88,0,[N-]=[N+]=NC(Cc1cc(O)c(O)c(C(=O)O)c1)C(=O)NC(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)O
+88,1,[N-]=[N+]=NC(Cc1cc(O)c(O)c(C(=O)O)c1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
+88,2,[N-]=[N+]=NC(Cc1cc(O)c(O)c(C(=O)O)c1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
+88,3,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccc(O)cc2)c2ncc(-c3ccc(OC(F)(F)F)cc3)[nH]2)C1
+88,4,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccc(O)cc2)c2ncc(-c3ccc4c(c3)OCO4)[nH]2)C1
+88,5,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccc(O)cc2)c2ncc(-c3ccc4c(c3)OCO4)[nH]2)C1
+88,6,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(F)cc3)CC2)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..62556c25679e56f63896f5bb182db199dfe543cc
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_2.csv
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+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,17,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,18,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,19,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,20,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+42,0,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,1,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,2,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,3,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,4,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,14,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,15,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,16,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,17,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,18,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,19,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,20,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+43,0,O=C(Nc1ccccc1)c1nnc[nH]1
+43,1,O=C(Nc1ccccc1)c1nnc[nH]1
+43,2,O=C(Nc1ccccc1)c1nnc[nH]1
+43,3,O=C(Nc1ccccc1)c1nnc[nH]1
+43,4,O=C(Nc1ccccc1)c1nnc[nH]1
+43,5,O=C(Nc1ccccc1)c1nnc[nH]1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)c1nnc[nH]1
+43,18,O=C(Nc1ccccc1)c1nnc[nH]1
+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)c1nnc[nH]1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,1,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,2,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,3,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,4,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,5,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,6,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,13,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,14,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,15,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,16,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,17,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,18,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,19,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,20,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+46,0,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,1,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,2,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,3,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,4,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,5,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,6,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,7,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,8,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,9,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,12,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,13,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,14,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,15,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,16,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,17,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,18,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,19,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,20,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+47,0,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,1,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,2,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,3,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,4,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,5,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,6,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,7,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,13,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,14,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,15,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,16,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,17,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,18,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,19,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,20,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+48,0,OCCC(c1ccccc1)c1ccc(F)cc1
+48,1,OCCC(c1ccccc1)c1ccc(F)cc1
+48,2,OCCC(c1ccccc1)c1ccc(F)cc1
+48,3,OCCC(c1ccccc1)c1ccc(F)cc1
+48,4,OCCC(c1ccccc1)c1ccc(F)cc1
+48,5,OCCC(c1ccccc1)c1ccc(F)cc1
+48,6,OCCC(c1ccccc1)c1ccc(F)cc1
+48,7,OCCC(c1ccccc1)c1ccc(F)cc1
+48,8,OCCC(c1ccccc1)c1ccc(F)cc1
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccc(F)cc1
+48,14,OCCC(c1ccccc1)c1ccc(F)cc1
+48,15,OCCC(c1ccccc1)c1ccc(F)cc1
+48,16,OCCC(c1ccccc1)c1ccc(F)cc1
+48,17,OCCC(c1ccccc1)c1ccc(F)cc1
+48,18,OCCC(c1ccccc1)c1ccc(F)cc1
+48,19,OCCC(c1ccccc1)c1ccc(F)cc1
+48,20,OCCC(c1ccccc1)c1ccc(F)cc1
+49,0,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,1,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,2,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,3,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,4,CC(N)C(=O)NCCOc1ccc(CNc2ccc(C#N)c3ccccc23)cc1
+49,5,CC(N)C(=O)NCCOc1ccc(CNc2ccc(C#N)c3ccccc23)cc1
+49,6,CC(N)C(=O)NCCOc1ccc(CNc2ccc(C#N)c3ccccc23)cc1
+49,7,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,8,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,12,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,13,CC(O)C(N)CNCC=Cc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,14,CC(O)C(N)CNCC=Cc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,15,CC(O)C(N)CNCC=Cc1ccc(Cn2ccc(OCc3ccc(C(F)(F)F)cc3)cc2=O)cc1
+49,16,CC(O)C(N)CNCC=Cc1ccc(Cn2ccc(OCc3ccc(C(F)(F)F)cc3)cc2=O)cc1
+49,17,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,18,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,19,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,20,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+50,0,CNCC(O)C(N)C(=O)O
+50,1,CNCC(O)C(N)C(=O)O
+50,2,CNCC(O)C(N)C(=O)O
+50,3,CNCC(O)C(N)C(=O)O
+50,4,CNCC(O)C(N)C(=O)O
+50,5,CNCC(O)C(N)C(=O)O
+50,6,CNCC(O)C(N)C(=O)O
+50,7,CNCC(O)C(N)C(=O)O
+50,8,CNCC(O)C(N)C(=O)O
+50,9,CNCC(O)C(N)C(=O)O
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC(O)C(N)C(=O)O
+50,12,CNCC(O)CN1CCOCC1
+50,13,CNCC(O)CN1CCOCC1
+50,14,CNCC(O)CN1CCOCC1
+50,15,CNCC1(O)CCC(N)C1(C)Cl
+50,16,CNCC1(O)CCC(N)C1(C)Cl
+50,17,CNCC1(O)CCC(N)C1(C)Cl
+50,18,CNCC1(O)CCC(N)C1(C)Cl
+50,19,CNCC1(O)CCC(N)C1(C)Cl
+50,20,CNCC1(O)CCC(N)C1(C)Cl
+51,0,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,1,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,2,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,3,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,4,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,5,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,6,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,7,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,8,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,12,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,13,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,14,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,15,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,16,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,17,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,18,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,19,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,20,CC(=O)NCCC(NC(C)=O)C(=O)O
+52,0,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,1,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,2,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,3,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,4,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,5,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,6,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,7,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,8,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
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+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,17,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,18,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,19,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,20,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
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+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+61,4,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
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+61,13,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,14,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,15,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,16,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,17,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+61,18,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+61,19,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+61,20,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+62,0,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,1,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,2,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,3,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,4,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,5,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,6,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,19,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+62,20,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(C)(N)Cc1ccccc1
+64,1,CCC(C)C(C)(N)Cc1ccccc1
+64,2,CCC(C)C(C)(N)Cc1ccccc1
+64,3,CCC(C)C(C)(N)Cc1ccccc1
+64,4,CCC(C)C(C)(N)Cc1ccccc1
+64,5,CCC(C)C(C)(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,1,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,1,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,2,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,3,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,4,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,18,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,19,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,20,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NO
+67,19,COC(=O)CCNC(N)=NO
+67,20,COC(=O)CCNC(N)=NO
+68,0,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(OC)CC1)n2Cc1cccc(Cl)c1
+68,1,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(OC)CC1)n2Cc1cccc(Cl)c1
+68,2,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,3,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,17,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,18,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,19,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,20,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+69,0,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,1,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,2,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,3,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,20,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+70,0,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,1,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,2,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,3,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,14,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,15,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,16,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,17,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,18,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,19,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,20,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,2,CC(CNC(C)(C)C)NC(=O)C1CCC1
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+73,7,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
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+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
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+73,15,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
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+73,17,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,18,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
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+73,20,CC1CCC2(C(C)CNC(=O)NCC(F)(F)F)CCCCC12
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+74,2,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,3,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,4,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,5,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,6,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,7,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,15,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,16,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,17,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,18,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,19,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,20,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1F
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)Nc1ccccc1I
+75,16,CNC(=O)Nc1ccccc1I
+75,17,CNC(=O)Nc1ccccc1I
+75,18,CNC(=O)Nc1ccccc1I
+75,19,CNC(=O)Nc1ccccc1I
+75,20,CNC(=O)NC1CCS(=O)(=O)C1
+76,0,O=C(C=Cc1ccccc1)C1SCCCS1
+76,1,O=C(C=Cc1ccccc1)C1SCCCS1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+78,0,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,1,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,2,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,18,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,19,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,20,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+79,0,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,1,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,2,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
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+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
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+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
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+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
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+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
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+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
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+81,14,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,15,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
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+81,17,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,18,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,19,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,20,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,19,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,20,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+83,0,CCN(CC)Cc1nccnc1Cl
+83,1,CCN(CC)Cc1nccnc1Cl
+83,2,CCN(CC)Cc1nccnc1Cl
+83,3,CCN(CC)Cc1nccnc1Cl
+83,4,CCN(CC)Cc1nccnc1OC(C)C
+83,5,CCN(CC)Cc1nccnc1OC(C)C
+83,6,CCN(CC)Cc1nccnc1OC(C)C
+83,7,CCN(CC)Cc1nccnc1OC(C)C
+83,8,CCN(CC)Cc1nccnc1OC(C)C
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CC(=O)NC1CC1
+83,15,Cc1nonc1CC(=O)NC1CC1
+83,16,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,17,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,18,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,19,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,20,CCCc1nnc(NC(=O)c2cnccc2F)s1
+84,0,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,1,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,2,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,1,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,18,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,19,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,20,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+86,0,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,1,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,15,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,16,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,17,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,18,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,19,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,20,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,1,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,2,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,3,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,4,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,5,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,6,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,16,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,17,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,18,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,19,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,20,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+89,0,O=C1CNC(=S)N1Cc1ccccc1F
+89,1,O=C1CNC(=S)N1Cc1ccccc1F
+89,2,O=C1CNC(=S)N1Cc1ccccc1F
+89,3,O=C1CNC(=S)N1Cc1ccccc1F
+89,4,O=C1CNC(=S)N1Cc1ccccc1F
+89,5,O=C1CNC(=S)N1Cc1ccccc1F
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NCCN1CC(O)c1ccccc1Cl
+89,13,O=C1NCCN1CC(O)c1ccccc1Cl
+89,14,O=C1NCCN1CC(O)c1ccccc1Cl
+89,15,O=C1NCCN1CC(O)c1ccccc1Cl
+89,16,O=C1NCCN1CC(O)c1ccccc1Cl
+89,17,O=C1NCCN1CC(O)c1ccccc1Cl
+89,18,O=C1NCCN1CC(O)c1ccccc1Cl
+89,19,O=C1NCCN1CC(O)c1ccccc1Cl
+89,20,O=C1NCCN1CC(O)c1ccccc1Cl
+90,0,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,1,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,2,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,3,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,4,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,5,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,6,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,7,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,8,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,13,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,14,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,15,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,16,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,17,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,18,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,19,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,20,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+91,0,CS(=O)(=O)CC#Cc1ccc(F)c(OC(CO)C(O)CO)c1
+91,1,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,2,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,3,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,4,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,5,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,6,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,7,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,14,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,15,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,16,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,17,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,18,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,19,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,20,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+92,0,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,1,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,2,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,3,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,4,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,5,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,15,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,16,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,17,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,18,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,19,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,20,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+93,0,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,1,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,2,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,3,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,4,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,5,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,6,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,14,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,15,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,16,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,17,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,18,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,19,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,20,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1a7f0bc946ccea8ac22d928a38bcca19dd4021fc
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_3.csv
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+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
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+38,4,COCC(=O)N1CC2c3ccccc3CC(CO)N(C(=O)COC)C2C1
+38,5,COCC(=O)N1CC2c3ccccc3CC(CO)N(C(=O)COC)C2C1
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+38,8,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
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+38,13,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,14,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
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+38,20,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+39,0,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,1,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,2,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,3,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,4,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,5,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,6,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCNc1ccc(OC(C)(C)C)cc1
+39,15,C=CCNc1ccc(OC(C)(C)C)cc1
+39,16,C=CCNc1ccc(OC(C)(C)C)cc1
+39,17,C=CCNc1ccc(OC(C)(C)C)cc1
+39,18,C=CCNc1ccc(OC(C)(C)C)cc1
+39,19,C=CCNc1ccc(OC(C)(C)C)cc1
+39,20,C=CCNc1ccc(OC(C)(C)C)cc1
+40,0,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,1,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,2,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,3,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,4,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,5,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,6,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,7,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,8,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,9,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
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+40,16,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
+40,17,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
+40,18,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
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+41,1,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+41,6,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,17,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,18,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,19,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,20,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+42,1,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,2,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,3,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,4,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,14,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,15,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,16,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,17,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,18,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,19,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,20,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+43,0,O=C(Nc1ncccn1)c1ccccc1
+43,1,O=C(Nc1ccccc1)C1CCCN1
+43,2,O=C(Nc1ccccc1)C1CCCN1
+43,3,O=C(Nc1ccccc1)C1CCCN1
+43,4,O=C(Nc1ccccc1)C1CCCN1
+43,5,O=C(Nc1ccccc1)C1CCCN1
+43,6,O=C(Nc1ccccc1)C1CCCN1
+43,7,O=C(Nc1ccccc1)C1CCCN1
+43,8,O=C(Nc1ccccc1)C1CCCN1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)N1CCC1
+43,15,O=C(Nc1ccccc1)N1CCC1
+43,16,O=C(Nc1ccccc1)N1CCC1
+43,17,O=C(Nc1ccccc1)N1CCC1
+43,18,O=C(Nc1ccccc1)N1CCC1
+43,19,O=C(Nc1ccccc1)N1CCC1
+43,20,O=C(Nc1ccccc1)N1CCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,1,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,2,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,3,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,4,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,5,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,6,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,13,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
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+45,19,CC(C)=CCCC(C)=CCNCC1OC(=O)N(c2cnn(Cc3ccccc3)c2)C1Cc1ccccc1
+45,20,CC(C)=CCCC(C)=CCNCC1OC(=O)N(c2cnn(Cc3ccccc3)c2)C1Cc1ccccc1
+46,0,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccccn2)CC1
+46,1,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccccn2)CC1
+46,2,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,3,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,4,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,5,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,6,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,7,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,8,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,12,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,13,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,14,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,15,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,16,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,17,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,18,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,19,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,20,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+47,0,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,1,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,2,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,3,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,4,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,5,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,6,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,7,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,13,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,14,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,15,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,16,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,17,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,18,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,19,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,20,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+48,0,OCCC(c1ccccc1)c1ccc(F)cc1
+48,1,OCCC(c1ccccc1)c1ccc(F)cc1
+48,2,OCCC(c1ccccc1)c1ccc(F)cc1
+48,3,OCCC(c1ccccc1)c1ccc(F)cc1
+48,4,OCCC(c1ccccc1)c1ccc(F)cc1
+48,5,OCCC(c1ccccc1)c1ccc(F)cc1
+48,6,OCCC(c1ccccc1)c1ccc(F)cc1
+48,7,OCCC(c1ccccc1)c1ccc(F)cc1
+48,8,OCCC(c1ccccc1)c1ccc(F)cc1
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccc(F)cc1
+48,14,OCCC(c1ccccc1)c1ccc(F)cc1
+48,15,OCCC(c1ccccc1)c1ccc(F)cc1
+48,16,OCCC(c1ccccc1)c1ccc(F)cc1
+48,17,OCCC(c1ccccc1)c1ccc(F)cc1
+48,18,OCCC(c1ccccc1)c1ccc(F)cc1
+48,19,OCCC(c1ccccc1)c1ccc(F)cc1
+48,20,OCCC(c1ccccc1)c1ccc(F)cc1
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+59,1,COc1ccccc1N1CCN(C(c2ccccc2)c2ccccn2)CC1
+59,2,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,3,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,4,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,5,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,6,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1ccccc1N1CCN(C(C)=O)CC1
+59,15,COc1ccccc1N1CCN(C(C)=O)CC1
+59,16,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,17,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,18,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,19,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,20,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+60,0,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,19,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,20,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+61,0,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,1,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,2,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,3,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,4,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,5,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,6,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,7,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,8,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,9,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
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+61,13,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
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+61,15,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,16,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1nccc2ccccc12
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+61,18,O=C(O)c1cn(-c2nc(CCNC(=O)c3c(F)cccc3F)cs2)nc1Nc1ccc(F)cc1
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+67,0,COC(=O)CCNC(N)=NO
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+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NCC1CCOC1
+67,19,COC(=O)CCNC(N)=NCC1CCOC1
+67,20,COC(=O)CCNC(N)=NCC1CCOC1
+68,0,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,1,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
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+68,18,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CNCCc4ccc(Cl)cc4)o3)[nH]c2c1
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+69,2,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,3,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,4,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,5,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,6,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,7,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cnc(N5CCOCC5)nc43)cc2s1
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+69,19,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+69,20,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+70,0,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,1,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,2,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,3,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NCP(=O)(O)O)c1OC
+70,13,COc1cccc(NCP(=O)(O)O)c1OC
+70,14,COc1ccccc1NCP(=O)(O)O
+70,15,COc1ccccc1NCP(=O)(O)O
+70,16,COc1ccccc1NCP(=O)(O)O
+70,17,COc1ccccc1NCP(=O)(O)O
+70,18,COc1ccccc1NCP(=O)(O)O
+70,19,COc1ccccc1NCP(=O)(O)O
+70,20,COc1ccccc1NCP(=O)(O)O
+71,0,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,1,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,2,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,3,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,2,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,3,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,4,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,5,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,16,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,17,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,18,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,19,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,20,CC(CNC(C)(C)C)NC(=O)C1CCC1
+74,0,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,1,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,2,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,3,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,4,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,5,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,6,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,7,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,13,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,14,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,15,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,16,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,17,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,18,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1Cc1ccccc1
+74,19,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1Cc1ccccc1
+74,20,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1Cc1ccccc1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)NC1CCS(=O)(=O)C1
+75,16,CNC(=O)NC1CCS(=O)(=O)C1
+75,17,CNC(=O)NC1CCS(=O)(=O)C1
+75,18,CNC(=O)NC1CCS(=O)(=O)C1
+75,19,CNC(=O)NC1CCS(=O)(=O)C1
+75,20,CNC(=O)NC1CCS(=O)(=O)C1
+76,0,O=C(C=Cc1ccccc1)Cc1nc2ccccc2s1
+76,1,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,2,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,4,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=c1nc(Cc2ccccc2)ss1
+76,19,O=c1nc(Cc2ccccc2)ss1
+76,20,O=c1nc(Cc2ccccc2)ss1
+77,0,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,1,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,2,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,3,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccsc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(Br)s1
+78,0,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,1,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,2,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,3,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,4,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,20,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+79,0,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,1,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,2,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,3,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,4,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,5,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,6,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,7,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+79,19,CCOC(=O)c1c[nH]c(Cc2ccccc2)nc1=O
+79,20,CCOC(=O)c1c[nH]c(Cc2ccccc2)nc1=O
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,1,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(N(C)C)cc2)c2ccccc12
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+81,18,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+81,19,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+81,20,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,20,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+83,0,CCCC(=O)Nc1nc2ccccc2nc1C(F)(F)F
+83,1,CCCC(=O)NCC(c1cccnc1)N1CCOCC1
+83,2,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,3,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,4,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,5,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,6,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nsnc1Oc1ccccn1
+83,13,CCN(CC)Cc1nsnc1O
+83,14,CCN(CC)Cc1nsnc1O
+83,15,CCN(CC)Cc1nsnc1O
+83,16,CCN(CC)Cc1nsnc1O
+83,17,CCN(CC)Cc1nsnc1O
+83,18,CCN(CC)Cc1nsnc1O
+83,19,CCN(CC)Cc1nsnc1O
+83,20,CCN(CC)Cc1nsnc1O
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CC(CO)c2c1cc(Cl)c1ccccc21
+85,1,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CC(CO)c2c1cc(Cl)c1ccccc21
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,15,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,16,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,17,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,18,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,19,COc1ccc(-c2cc(O)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1OC
+85,20,COc1ccc(-c2cc(O)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1OC
+86,0,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,1,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,16,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,17,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,18,COc1ccccc1S(=O)(=O)N1C(C#N)C(c2ccc(-c3ccccc3)cc2)C1CO
+86,19,COc1ccccc1S(=O)(=O)N1C(C#N)C(c2ccc(-c3ccccc3)cc2)C1CO
+86,20,COc1ccccc1S(=O)(=O)N1C(C#N)C(c2ccc(-c3ccccc3)cc2)C1CO
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccn2)c1
+88,1,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,2,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,3,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,4,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,5,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,6,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,16,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,17,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,18,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,19,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,20,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+89,0,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,16,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,17,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,18,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,19,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,20,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+90,0,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,1,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,2,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,3,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,4,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,5,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,6,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,7,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,13,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,14,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,15,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,16,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,17,COc1ccc(OC(C)C(=O)O)cc1OC
+90,18,COc1ccc(OC(C)C(=O)O)cc1OC
+90,19,COc1ccc(OC(C)C(=O)O)cc1OC
+90,20,COc1ccc(OC(C)C(=O)O)cc1OC
+91,0,O=P(O)(O)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)c3nonc23)cc1
+91,1,O=P(O)(O)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)c3nonc23)cc1
+91,2,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,3,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)Cc3ccccc32)cc1
+91,4,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)Cc3cc(O)c(O)cc32)cc1
+91,5,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)Cc3cc(O)c(O)cc32)cc1
+91,6,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,7,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,14,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,15,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,16,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,17,N=C(N)c1ccc(C2=C(C(O)(C#CP(=O)(O)O)C(=O)O)Cc3cc(O)c(O)cc32)cc1
+91,18,N=C(N)c1ccc(C2=C(C(O)(C#CP(=O)(O)O)C(=O)O)Cc3cc(O)c(O)cc32)cc1
+91,19,N=C(N)c1ccc(C2=C(C(O)(C#CP(=O)(O)O)C(=O)O)Cc3cc(O)c(O)cc32)cc1
+91,20,N=C(N)c1ccc(C2=C(C(O)(C#CP(=O)(O)O)C(=O)O)Cc3cc(O)c(O)cc32)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..201477b4009f5d0e984f10f5b769f114c2a7876c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_4.csv
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+43,4,O=C(Nc1ccccc1)c1nnc[nH]1
+43,5,O=C(Nc1ccccc1)c1nnc[nH]1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
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+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)c1nnc[nH]1
+43,18,O=C(Nc1ccccc1)c1nnc[nH]1
+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)N1CCCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
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+45,3,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,4,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,5,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,6,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,13,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,14,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,15,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,16,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,17,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,18,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,19,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,20,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+46,0,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,1,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,2,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,3,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,4,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,5,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,6,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,7,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
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+56,11,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,12,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,13,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,14,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,15,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,16,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,17,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,18,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,19,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,20,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+57,0,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,1,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,2,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,3,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,4,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,5,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,15,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,16,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,17,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,18,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,19,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,20,O=C(CCc1cccc(F)c1)Nc1ccccn1
+58,0,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,1,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,2,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,3,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,17,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,18,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,19,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,20,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+59,0,COc1ccccc1N1CCN(C(C)=O)CC1
+59,1,COc1ccccc1N1CCN(C(C)=O)CC1
+59,2,COc1ccccc1N1CCN(C(C)=O)CC1
+59,3,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,4,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,5,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,6,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,7,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,8,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,9,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,13,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,14,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,15,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,16,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,17,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,18,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,19,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,20,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+60,0,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,19,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,20,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+61,0,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,1,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,2,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,3,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,4,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,12,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,13,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,14,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,15,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,16,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,17,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,18,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,19,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,20,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+62,0,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,1,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,2,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,3,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,4,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,5,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,19,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,20,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,20,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+64,0,CCC(C)C(C)NCc1ccccc1
+64,1,CCC(C)C(C)NCc1ccccc1
+64,2,CCC(C)C(C)NCc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,1,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,1,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,2,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,3,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,4,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,18,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,19,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,20,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NO
+67,19,COC(=O)CCNC(N)=NO
+67,20,COC(=O)CCNC(N)=NO
+68,0,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,1,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,2,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,3,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,4,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,20,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+69,0,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,1,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,2,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,20,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+70,0,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,1,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,2,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,3,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,4,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,5,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,6,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,7,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,8,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,17,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,18,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,19,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,20,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(O)c1ccccc1Br
+72,1,O=C(O)c1ccccc1Br
+72,2,O=C(O)c1ccccc1Br
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(=O)O)C(=O)O
+73,1,CCC(NCC(N)C(=O)O)C(=O)O
+73,2,CCC(NCC(N)C(=O)O)C(=O)O
+73,3,CCC(NCC(N)C(=O)O)c1cnccn1
+73,4,CCC(NCC(N)C(=O)O)c1cnccn1
+73,5,CCC(NCC(N)C(=O)O)c1cnccn1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,16,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,17,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,18,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,19,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,20,CC(CNC(C)(C)C)NC(=O)C1CCC1
+74,0,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,1,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,2,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,3,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,4,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,5,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,15,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,16,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,17,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,18,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,19,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,20,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=C(C=Cc1ccccc1)C1SCCCS1
+76,1,O=C(C=Cc1ccccc1)C1SCCCS1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+78,0,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,1,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,2,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,3,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,4,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,20,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+79,0,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,1,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,2,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,1,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,6,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,7,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,8,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,12,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,13,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,14,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,15,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,16,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,17,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,18,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,19,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,20,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,CCN(CC)Cc1nccnc1OC(C)C
+83,1,CCN(CC)Cc1nccnc1OC(C)C
+83,2,CCN(CC)Cc1nccnc1OC(C)C
+83,3,CCN(CC)Cc1nccnc1OC(C)C
+83,4,CCN(CC)Cc1nccnc1OC(C)C
+83,5,CCN(CC)Cc1nccnc1OC(C)C
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CC(=O)NC1CC1
+83,15,Cc1nonc1CC(=O)NC1CC1
+83,16,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,17,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,18,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,19,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,20,CCCc1nnc(NC(=O)c2cnccc2F)s1
+84,0,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,1,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,2,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,1,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,2,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,3,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,4,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,18,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,19,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,20,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+86,0,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,1,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,2,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,3,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,4,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,1,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,2,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,3,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,4,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,5,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,6,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,16,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,17,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,18,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,19,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,20,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+89,0,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,1,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,2,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,3,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,4,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,5,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1848fc4b823fc88cdf2b9a5ec70e51c4a2300050
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_5.csv
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+14,2,NCCCC1CCCN1
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+14,6,CN(CCc1cccc2ccccc12)C1CCNC1
+14,7,CN(CCc1cccc2ccccc12)C1CCNC1
+14,8,CN(CCc1cccc2ccccc12)[NH2+][O-]
+14,9,CN(C)CCCN1CCCCCCC1
+14,10,CN(C)CCCn1sc2ccccc2c1=O
+14,11,CN(C)CCCn1sc2ccccc2c1=O
+14,12,CN(C)CCCn1sc2ccccc2c1=O
+14,13,CN(C)CCCn1sc2ccccc2c1=O
+14,14,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
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+18,2,O=c1c(Cc2ccc(I)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc2c(c1)OCO2
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+20,1,O=C1C=C2CCCCCC2c2cc3ccccc3nc21
+20,2,O=C1C=C2CCCCCC2c2cc3ccccc3nc21
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+20,4,O=C1C=CCc2cc3cc(Cl)ccc3nc21
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+33,8,Cc1cnc2ccnc(OC(C)C)c2c1
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+34,3,NS(=O)(=O)c1ccc(CCCCCn2ccc3ncccc3c2=O)nc1
+34,4,CN(C(=O)CCCC1C2CCC(C2)C1(C)C)C1CCC(CCN2CCN(c3ccccn3)CC2)CC1
+34,5,CN(C)C(=O)c1ccc(CC2CCC(CS(=O)(=O)N3CCSCC3)C2C(=O)O)nc1
+34,6,CN(C)C(=O)C1CCCC1Cc1nnc(C2CCCN(C(=O)C3CCCC3)C2)o1
+34,7,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCCN1CCN(c2ccccn2)CC1
+34,8,CN(C)C(=O)C1C2C=CC3(CCC4CCCCC4C23)C1C(=O)NCCCCN1CCN(c2ccccn2)CC1
+34,9,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,10,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,11,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)CSCC(=O)NCCCn1ccc2ccc(F)cc2c1=O
+34,13,CN(C)C(=O)COCC12CCC(C1)C(C(=O)NCCCN1CCN(c3ccccn3)CC1)C2(C)C
+34,14,CN(C)C(=O)COCC12CCC(C1)C(C(=O)NCCN1CCN(c3ccccn3)CC1)C2(C)C
+34,15,CN(C)C(=O)COC(=O)CCCNC(=O)C1CCCN(C(=O)C2CC2)C1
+34,16,CN(C)C(=O)COC(=O)CCN1CCN(C(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)C(CC2CCCC2)C1
+34,17,CN(C)C(=O)COC(=O)CCNC(=O)C1CCCN(CC2CC2)C1
+34,18,CN(C)C(=O)COC(=O)CNC(=O)C1C2C=CC3(C(=O)CCCC23)C1C(=O)Nc1ccc(Br)cn1
+34,19,CN(C)C(=O)COC(=O)CNC(=O)C1C2C=CC3(C(=O)c4ccccc4CC23)C1C(=O)Nc1ccc(Br)cn1
+34,20,CN(C)C(=O)OCC(=O)NCCCNC(=O)C(N)CCCCNC(=O)CC1(C#N)CC1
+35,0,[O-][S+](c1ccccc1)c1cccc(CCc2nnc(CN3CCCC3)o2)c1
+35,1,[O-][S+](c1cccc(CCc2csc3ccccc23)c1)C1CCNCC1
+35,2,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCCC1
+35,3,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCCC1
+35,4,O=S(=O)(c1ccccc1CCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12
+35,5,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCOCC1
+35,6,O=C(Cc1cc2c(cc1CN1CCN(Cc3ccccc3)CC1)OCO2)NCc1cccc2ccccc12
+35,7,O=C(Cc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1)NCCC1=CCCCC1
+35,8,O=C(Cc1ccccc1-n1cnc2ccccc2c1=O)NCCCn1ccnc1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(CCn1cnc2c(CN3CCCC3)cccc2c1=O)NCc1ccc(Cl)cc1
+35,12,O=C(CCN1CCN(Cc2ccccc2Br)CC1)NCCN1CCCC1=O
+35,13,O=C(CCN1CCN(Cc2cccc(NC(=O)c3ccccc3Cl)c2)CC1)NCc1ccccc1
+35,14,O=C(CCN1CCN(Cc2cccc(NC(=O)c3ccccc3Cl)c2)CC1)NCc1ccccc1
+35,15,O=C(COC(=O)CCn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1ccccc1Cl
+35,16,O=C(O)c1ccc(Cn2c(=O)n(CCNC3CCCc4ccccc43)c(=O)c3ccccc32)cc1
+35,17,O=C(Cn1c(=O)n(Cc2ccccc2Br)c(=O)c2cccnc21)Nc1cccc(C(=O)O)c1
+35,18,O=C(Cn1c(=O)n(Cc2ccccc2Br)c(=O)c2ccccc21)Nc1cccc(C(=O)O)c1
+35,19,O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1ccccc1Cl
+35,20,O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cccc(Br)c1
+36,0,Fc1cc(Br)ccc1Cc1cccnc1
+36,1,Fc1cc(Br)ccc1Cc1cccnc1
+36,2,Fc1cc(Br)ccc1Cc1cccnc1
+36,3,Fc1cc(Br)ccc1Cc1cccnc1
+36,4,Clc1cc(-c2csnn2)ccc1Br
+36,5,Clc1cc(-c2csnn2)ccc1Br
+36,6,Fc1cc(Br)ccc1-c1csnn1
+36,7,NCc1ccc(CCl)cc1
+36,8,Cc1ccc(-c2nnsc2Cl)cc1Cl
+36,9,Cc1ccc(-c2nnsc2Cl)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(C=CC#N)cc1F
+36,12,Cc1ccc(C=CC(=O)O)c(Cl)c1
+36,13,Cc1ccc(C=C2CC2=O)c(F)c1
+36,14,Cc1ccc(C=C(Br)C#N)c(F)c1
+36,15,Cc1ccc(C(=O)OCCCl)c(F)c1
+36,16,Cc1ccc(C(=O)OCC#N)cc1Cl
+36,17,Cc1ccc(C(=O)NC2CC2)c(F)c1
+36,18,Cc1ccc(C(=O)NC2CC2)c(O)c1
+36,19,CC(COc1ccc(Cl)cc1Cl)NC=O
+36,20,CC(C)CNC(=O)Oc1ccc(Cl)cc1Cl
+37,0,Clc1cccc(-c2ccc(-c3cccnc3)cc2-c2ccccc2)c1
+37,1,Clc1cccc(-c2ccc(-c3cccnc3)cc2-c2ccccc2)c1
+37,2,Oc1cccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cccs2)c1
+37,3,Oc1cccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cccs2)c1
+37,4,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
+37,5,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
+37,6,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
+37,7,COc1cccc(C(c2ccc(Cl)cc2)(c2cccs2)C(C#N)C#N)c1
+37,8,COc1cccc(C(C)(C)c2csc(-c3ccccc3)c2)c1
+37,9,COc1cccc(C(C)(C)c2csc(-c3ccc(Cl)cc3)c2)c1
+37,10,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,11,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,12,COc1ccccc1C(C)(C)c1csc(C(=O)O)c1
+37,13,COc1ccccc1C(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C
+37,14,COC(=O)c1cccc(C(C)S(=O)(=O)c2ccc(Cl)cc2)c1
+37,15,COC(=O)c1ccccc1C(C)Oc1ccc(Cl)cc1
+37,16,COC(=O)CC(Sc1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1
+37,17,COC(=O)CC(Oc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
+37,18,COC(=O)CC(OC(C)=O)c1ccc([N+](=O)[O-])c(OC)c1
+37,19,COC(=O)COc1cc(C(=O)OC)ccc1[N+](=O)[O-]
+37,20,COC(=O)COc1cc(C(=O)OC)ccc1[N+](=O)[O-]
+38,0,COc1cccc(C2=NC(Cc3ccccc3)C(=O)NC2=O)c1
+38,1,COc1ccccc1C1=NC(Cc2ccccc2)C(=O)NC1=O
+38,2,COc1ccc2ccccc2c1-c1nc2ccccc2[nH]c1=O
+38,3,COc1ccc2ccccc2c1-c1nc2ccccc2[nH]c1=O
+38,4,COc1ccccc1C1N=C(C)c2c(n[nH]c2-c2ccccc2)C1C#N
+38,5,COc1ccccc1CSc1nc(C)c2c(C)n(-c3ccccc3)nc2n1
+38,6,COc1ccccc1CSc1nc(C)c2c(C)n(-c3ccccc3)nc2n1
+38,7,COc1cc2c(cc1CS(=O)(=O)CCN)CCC1C2CCC2(C)C(=O)CCC12
+38,8,COc1c(C)c(O)c(C2C(C=O)=C(O)C(=O)N2Cc2ccccc2)c(O)c1C
+38,9,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,11,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,13,COCC(=O)NC1CCC2Cc3cnn(-c4ccccc4)c3C=C2C1C
+38,14,COCC(=O)NC12C(=O)N(Cc3ccccc3)C(=O)N(C)C1C(O)C1(CCCN1)CC2C
+38,15,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,16,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,17,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,18,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,19,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,20,COCCN(CCOC)C(=O)Cn1ccc(=O)[nH]c1=O
+39,0,c1ccc(-c2ccc(C3CC3)cc2)cc1
+39,1,c1ccc(-c2ccc(C3CC3)cc2)cc1
+39,2,Fc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
+39,3,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,4,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,5,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,6,Fc1ccc(COc2ccc(-c3ccccc3)cc2)cc1
+39,7,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,8,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,9,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,13,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,14,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,15,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,16,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,17,C=CCOc1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1
+39,18,C=CCOc1ccc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)cc1
+39,19,C=CCOc1ccc(NC(=O)NC(C)c2ccc(OC)cc2)cc1
+39,20,C=CCOC(=O)NC(NC(C)=O)(C(=O)OCC)C(F)(F)F
+40,0,CCCc1nc2ccccc2[nH]1
+40,1,CCCc1nc2ccccc2[nH]1
+40,2,CCCc1nc2ccccc2[nH]1
+40,3,CCCC1=NC(Sc2ccccc2)C(=O)N1Cc1ccccc1
+40,4,CCCC1=NC(Sc2ccccc2)C(=O)N1Cc1ccccc1
+40,5,CCCc1nc2cc(O)ccc2n1Cc1ccccc1
+40,6,CCCc1nc2cc(O)ccc2n1Cc1ccccc1
+40,7,CCCCn1c(=O)c2ccccc2n2c(S)nnc12
+40,8,CCCCn1c(=O)c2ccccc2n2c(S)nnc12
+40,9,CCCCn1c(=O)c2ccccc2n2c(S)nnc12
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,12,CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,13,CCCNC(=O)c1ccc(Oc2ccccc2)c(OCc2ccccc2)c1
+40,14,CCCNC(=O)c1ccc(Oc2ccccc2)c(OCc2ccccc2)c1
+40,15,CCCNC(=O)NN=Cc1ccc(O)cc1
+40,16,CCCNC(=O)NN=Cc1ccc(O)cc1
+40,17,CCCNC(=O)N(C)Cc1ccc(Oc2ccccc2)cc1
+40,18,CCCNC(=O)N(C)CCOc1ccccc1
+40,19,CCCNC(=O)N(C)CCOc1ccc(Oc2ccccc2)cc1
+40,20,CCCNC(=O)Nc1ccc(OC)c(S(=O)(=O)N(CC)c2ccccc2)c1
+41,0,Cc1nc(C(C)C)sc1CCC(=O)CCC(=O)O
+41,1,Cc1nc(C(C)C)sc1CCC(=O)CC(CC(=O)O)C(=O)O
+41,2,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,3,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,4,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,5,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,6,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,7,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCCCC(=O)O
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCCCC(=O)O
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C
+41,13,CC(=O)OC1C(C)C2(CCC(C)(C)O2)C2(C)CCCC(C)(C)C2C1(O)CCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(N)=O
+41,14,CC(=O)OC12CC3C(C)(C)C(OC(=O)C(C)CCCC(C)CCCC(C)C)CCC3(C)C3(CCC(C)(C)O3)C1(C)O2
+41,15,CC(=O)OC12CC3C(C)(C)C(OC(=O)C(C)CCCC(C)CCCC(C)C)CCC3(C)C3(CCC(C)(C)O3)C1(C)O2
+41,16,CC(=O)OC1C(C)C2(CC(OC(=O)CCC(=O)O)C(C)(C)O2)C(C)CC1(O)C(=O)C=CC(C)CCCC(C)CCCC(C)CCCC(C)C
+41,17,CC(=O)OC1CC2C(C)C(C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(OC(C)=O)C(OC(=O)CC(C)C)C2(C)C2(CO2)C1
+41,18,CC(=O)OC1C(C(C)C(=O)CCC(C)CC(=O)CC(C)C)C(C)C2CCC=C(C)C2(C)C1OC(=O)CC(C)C
+41,19,CC(=O)OC1C(O)C(C)C(C)(C)C(C)C1C(C)(O)C(=O)CCC(C)CCC=C(C)CCC=C(C)C
+41,20,CC(=O)OCOC(=O)C(C)CC(O)C(N)CC(CCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
+42,0,ON=Cc1ccc(Cl)nc1
+42,1,ON=Cc1ncc(Cl)cc1Cl
+42,2,Sc1nnc(-c2ccncc2)o1
+42,3,Sc1nnc(-c2ccncc2)o1
+42,4,Sc1nnc(-c2ccncc2)o1
+42,5,CSc1ccc(-c2cccnc2)nn1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1ccco1)c1ccncc1
+42,13,O=C(NNC(=S)Nc1cccnc1)c1ccc(Cl)cc1
+42,14,O=C(NNC(=S)Nc1cccnc1)c1ccc(Cl)cc1
+42,15,O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1
+42,16,O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1
+42,17,O=C(NC(=S)Nc1ccc(OC(F)F)cc1)c1cccnc1
+42,18,O=C(NC(=Cc1ccco1)C(=O)N1CCOCC1)c1ccccc1
+42,19,O=C(NC(=Cc1ccco1)C(=O)N1CCOCC1)c1ccccc1
+42,20,O=C(NC(=Cc1ccco1)C(=O)N(c1ccccc1)c1ccccc1)N1CCOCC1
+43,0,c1ccc(CN2CCCCC2)cc1
+43,1,CN1CCCC1c1ccccc1
+43,2,CN1CCCC1c1ccccc1
+43,3,CN1CCCC1c1ccccc1
+43,4,CN1CCCC1c1ccccc1
+43,5,O=C(Nc1ccccc1)c1cccnc1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,12,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,13,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,14,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,15,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,16,O=C(Nc1ccccc1)NC1(c2ccccc2)CCC1
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+64,7,CCC(CC)(CN)Cc1ccccc1
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+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)C(=O)NCc1ccccc1
+64,13,CCC(C)C(N)C(=O)NCc1ccccc1
+64,14,CCC(C)C(N)C(=O)NCc1ccccc1
+64,15,CCC(C)C(N)C(=O)NCc1ccccc1
+64,16,CCC(C)C(N)C(=O)NCc1ccccc1
+64,17,CCC(C)(C)NC(=O)NCc1ccccc1
+64,18,CC(=O)CCOC(=O)Nc1ccccc1
+64,19,CC(=O)CCOC(=O)Nc1ccccc1
+64,20,CC(=O)OCCCNC(=O)Nc1ccccc1
+65,0,Cc1ccc(CCc2cnc(C)nc2C)cc1
+65,1,CCCc1ccc(CCC(C)C)cc1
+65,2,CCCc1ccc(CCC(C)C)cc1
+65,3,CCCc1ccc(CC(C)C)cc1C(=O)O
+65,4,CCCCC(Cc1ccccc1)C(=O)c1ccccc1C
+65,5,CCCCC(Cc1ccccc1)C(=O)c1ccccc1C(F)(F)F
+65,6,CCCCC(Cc1ccccc1)C(=O)c1ccccc1O
+65,7,CCCCC(=O)NCCc1ccccc1C
+65,8,CCCCC(=O)NCCc1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,15,CCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O
+65,16,CCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O
+65,17,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
+65,18,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+65,19,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+65,20,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+66,0,c1ccc2c(CN3CCCC3c3nnc(C4CC4)o3)cccc2c1
+66,1,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,2,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,3,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,4,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,5,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,6,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,7,CCOc1ccc2nc(NCCc3c(C)nc4ncnn4c3C)sc2c1
+66,8,CCOc1ccc2nc(NCCc3c(C)nc4nc(C)nn4c3C)sc2c1
+66,9,CCOc1ccc2nc(NCCCn3nc(C)c(O)c(C)c3=O)sc2c1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,12,CCOc1ccc(NC(=S)NCCCn2ncc(N3CCN(c4ccccc4OC)CC3)c(Cl)c2=O)cc1
+66,13,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3C)ccc2=O)cc1
+66,14,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3C)ccc2=O)cc1
+66,15,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3OC)ccc2=O)cc1
+66,16,CCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3C(F)(F)F)oc2=O)cc1
+66,17,CCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3C(F)(F)F)oc2=O)cc1
+66,18,CCOc1ccc(NC(=O)NCCN(CC)Cc2cc3c(cc2Br)OCO3)cc1
+66,19,CCOc1ccc(NC(=O)NC(Cc2ccccc2Cl)C(O)CNCc2ccccc2OC)cc1
+66,20,CCOC(=O)NC1CCN(C(=O)CNC(=O)c2ccccc2OCC(C)C)C1
+67,0,OC(CCCN(Cc1ccccc1)C1CCCCC1)c1ccco1
+67,1,OC(CCCNC1CCCC2(CCCCC2)C1)(CCCNC1CCCC2(CCCCC2)C1)CCNCC1CCCO1
+67,2,O=C(NCCCOc1ccccc1)C1CCCN1
+67,3,O=C(NCCCOc1ccccc1)C1CCCN1
+67,4,O=C(NCCCOc1ccccc1)C1CCCN1
+67,5,O=C(O)CNCCCO
+67,6,COC(=O)CCNCC(O)COc1ccccc1
+67,7,COC(=O)CCNCC(O)COc1ccccc1
+67,8,COC(=O)CCNCC(O)COc1ccccc1
+67,9,COC(=O)CCNC(=S)NCC1CCCO1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCCO
+67,12,COC(=O)CCNC(N)=NCCO
+67,13,COC(=O)CNCC(O)COCc1ccccc1
+67,14,COC(=O)COCCNC(N)=NO
+67,15,COC(=O)COCCNC(N)=NO
+67,16,COC(=O)COCCNC(=O)NC(C)C
+67,17,COC(=O)COCCNC(=O)NC(C)C
+67,18,COC(=O)COCCNC(=O)NC(C)C
+67,19,COC(=O)COCCNC(=O)NC(O)C(C)C
+67,20,COC(=O)COCCNC(=O)NC(O)C(O)C(O)CO
+68,0,Cc1cccc(CCc2cccc(-c3[nH]c(CNCc4ccc(Cl)c(Cl)c4)nc3-c3ccc(Cl)cc3)c2)n1
+68,1,Cc1ccc2c(cc(C)n2Cc2ccc(Cl)cc2)c1-c1nc(-c2cccc(CCN3CCN(C)CC3)c2)cnc1N
+68,2,CCc1nccc(-c2cc(Cc3ccc(N4CCN(CCO)CC4)cc3)cc(-c3ccc(Cl)cc3)n2)n1
+68,3,CCc1nccc(-c2cc(CCN3CCN(Cc4cccc(OC)c4)CC3)ccn2)n1
+68,4,CCC(Cc1ccc2ccccc2n1)C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,5,CCC(CC)c1cccc(CN2CCN(Cc3cccc(OCC(=O)O)c3)C(CCO)C2)n1
+68,6,CCC(CC)c1cccc(N2CCN(CCc3ccc(OCCN(C)C)c(OC)c3)CC2)n1
+68,7,CCC(CC)c1cccc(N2CCN(CCCNC(=O)c3cccc(OC)c3OC)CC2)n1
+68,8,CCC(CC)c1cccc(N2CCN(Cc3cccc(OCCN(C)C)c3)CC2)n1
+68,9,CCC(CC)c1cccc(N2CCN(CCCn3c4c(c5cc(OC)ccc53)CN(C(=O)C3CC3)CC4)CC2)c1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,13,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,14,CCC(CC)C(=O)NC1CCN(CCNC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(CCNC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
+68,16,CCC(C)C(NC(=O)CNC1CC(NC(=O)Cc2ccc(OC)c(OC)c2)CC(c2cccc(Cl)c2)C1)C(=O)OC
+68,17,CCC(C)C(NC(=O)CNC(=O)c1cc(OCc2ccccc2)ccn1)C(=O)NCc1cccc(OCC2CC2CNC(C)=O)c1
+68,18,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(N)=O
+68,19,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(=N)N)c1)C(=O)NC(CSc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
+68,20,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC1CCN(Cc2ccc3cc(OC)c(OC)cc3c2)CC1
+69,0,S=C1NN=C(Cc2ccc(Cl)cc2)C1=CC=Cc1ccccc1
+69,1,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,2,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,3,S=C(NCc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)=N1
+69,4,S=C(NCc1ccc(Cl)cc1)N1N=C(c2nc3ccccc3s2)CC1c1ccc(Cl)cc1
+69,5,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)CCl)ccc21
+69,6,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,7,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,8,CC(C)Nc1c(Nc2ccc(-c3nc4cccnc4s3)c(C(F)(F)F)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)c(Cl)cc21
+69,13,COC(=O)CNc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,14,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,15,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,16,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,17,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,18,COC(=O)NCCNC(=O)Nc1nc2cc3nc(NC(=O)C4CC4)sc3cc2s1
+69,19,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+69,20,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+70,0,O=P(O)(O)Cc1ccccc1O
+70,1,O=P(O)(O)Cc1ccccc1O
+70,2,O=P(O)(O)Cc1ccccc1O
+70,3,O=P(O)(O)Cc1ccccc1O
+70,4,O=P(O)(O)CNc1cccc(O)c1O
+70,5,O=P(O)(O)CNc1cccc(O)c1O
+70,6,OCC1(Nc2cccc3ccccc23)CCCCC1
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1ccccc1NCP(=O)(O)O
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,12,O=C(NC1=C(O)C=C(O)C(O)C1)c1ccccc1
+70,13,O=C(OCNC(=O)P(=O)(O)O)c1ccc(F)cc1
+70,14,COC(=O)NC1=CC=CC(OC(N)=O)C1
+70,15,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,16,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,17,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,18,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,19,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,20,COC(=O)NCNC(O)P(=O)(O)O
+71,0,NC1=NCCNC(c2ccccc2)=C1
+71,1,CN1C=CC(c2ccc(Cl)cc2)=NCC1
+71,2,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,3,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,5,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,6,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,7,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,8,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,16,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,17,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,18,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,19,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,20,CN1C(=O)CN(c2ccc(Cl)cc2)C(=O)C1=O
+72,0,O=Cc1ccccc1Cl
+72,1,O=Cc1ccccc1Cl
+72,2,O=Cc1ccccc1Cl
+72,3,O=C(c1ccco1)c1ccccc1Cl
+72,4,O=C(c1ccco1)c1ccccc1Cl
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(c1ccco1)N1CCOCC1
+72,8,O=C(c1ccco1)N1CCOCC1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,COc1cc(OC)c(OC)c(OC)c1OC
+72,18,COc1cc(OC)c(OC)c(OC)c1OC
+72,19,COC(=O)OCOC(=O)c1ccccc1
+72,20,COC(=O)OCOC(=O)Nc1ccccc1
+73,0,Cc1cnc(CNC(C)(C)C)cn1
+73,1,Cc1cnc(CNC(C)(C)C)cn1
+73,2,Cc1cnc(CNC(C)c2cccnc2)cn1
+73,3,Cc1cnc(CNC(C)c2cnn(C)c2)cn1
+73,4,Cc1cnc(C)c(NC(CO)c2ccccn2)n1
+73,5,CCC(CNC(C)C)Nc1ccnc2cc(F)ccc12
+73,6,CCC(CNC(C)C)NC(=O)c1cnccn1
+73,7,CCC(NCC(F)(F)F)c1nc(-c2cccnc2)no1
+73,8,CCC(NCC(F)(F)F)c1nc(-c2cccnc2)no1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)C(=O)O
+73,12,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,13,CCC(N)CNC(=O)NC(C)(C(F)(F)F)C(F)(F)F
+73,14,CC(C)NC(=O)NC(CO)(C(F)(F)F)C(F)(F)F
+73,15,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,16,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,17,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,18,CC(C)NC(=O)NC(N)CC(O)C(O)C(O)CO
+73,19,CC(C)NC(=O)NC(N)C(O)CC(F)(F)F
+73,20,CC(C)NC(=O)NC(N)C(O)C(O)C(O)CO
+74,0,Cn1c(=O)c(Cc2ccccc2)nc2cnc(N3CCSCC3)nc21
+74,1,Cn1nc(Cc2c[nH]c3ccccc23)c2cc(-c3cccs3)ccc21
+74,2,Cn1c(Cc2c[nH]c3ccccc23)nc2cc(C(N)=O)ccc2c1=O
+74,3,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,4,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,5,Cn1c(C=Cc2c[nH]c3ccccc23)nc2cc(C(F)(F)F)ccc2c1=O
+74,6,Cn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1c(Cl)cccc1Cl
+74,7,CN1CCN(Cc2sc3c(N4CCCC4)ncnc3c2-c2ccccc2)CC1
+74,8,CN1CCN(Cc2cc3ccc(C(=O)N4CCCC4)cc3s2)CC1
+74,9,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,12,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,13,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,14,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,15,CN1CCN(C(=O)C=Cc2cn(C)c3c([N+](=O)[O-])cccc23)CC1
+74,16,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
+74,17,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
+74,18,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2c(c1)sc1nc(-c3ccccc3)cn12
+74,19,CN(C)S(=O)(=O)NCCNC(=O)c1cc2cccc([N+](=O)[O-])c2o1
+74,20,CN(C)c1cccc2cc(C(=O)NCCNS(=O)(=O)N(C)C)oc12
+75,0,CN=Cc1ccccc1F
+75,1,CN=Cc1ccccc1F
+75,2,CN=Cc1ccccc1F
+75,3,CN=C(S)c1ccccc1F
+75,4,CN=C(S)Nc1ccccc1F
+75,5,CNC(=O)c1cc2c(F)cccc2s1
+75,6,CNC(=O)c1cc2c(F)cccc2s1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)NC(=O)c1ccccc1F
+75,15,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=C1Nc2[nH+]cccc2C(CCc2ccccc2)N1
+76,1,C[n+]1ccc(CCc2ccccc2)cc1
+76,2,C[n+]1ccc(CCc2ccccc2)cc1
+76,3,C[n+]1ccc(CCc2ccccc2)cc1
+76,4,C[n+]1cc(CCc2ccccc2)on1
+76,5,C[n+]1cc(CCc2ccccc2)on1
+76,6,C[n+]1cc(CCc2ccccc2)on1
+76,7,C[n+]1cc(CCc2ccccc2)on1
+76,8,C[n+]1cc(CCc2ccccc2)on1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(NCCc1ccccc1)C1CSCCS1
+76,14,O=C(NCCc1ccccc1)C1CSCCS1
+76,15,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,16,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,17,O=C(NCCc1ccccc1)C1SCCCS1
+76,18,O=C(NCCCN1CCOCC1)C1CSCCS1
+76,19,O=C1CN(CCCNC(=O)c2ccccc2)CS1
+76,20,O=C1CN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CS1
+77,0,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,1,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,2,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,3,Oc1ccc(CCc2c[nH]c(-c3ccco3)n2)cc1Cl
+77,4,Oc1ccc(CCCSc2ccccc2Cl)cc1O
+77,5,O=C(CCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,6,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,7,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCCO)c1ccccc1Cl
+77,13,O=C(NCCCO)c1ccccc1Cl
+77,14,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,15,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,16,O=C(NCCCO)C(Sc1c(Cl)cccc1Cl)c1ccccc1
+77,17,O=C(NCCCO)Nc1c(Cl)cccc1SC(F)(F)F
+77,18,O=C(NCCCO)NC(CS)C(=O)O
+77,19,O=C(O)CNC(=O)CSc1nnc(-c2ccco2)[nH]1
+77,20,O=C(O)CNC(=O)COc1c(Cl)cccc1Cl
+78,0,CC(C)Cc1nc2c(c(-c3ccccc3)c1C#N)CCCC2
+78,1,CC(C)Cc1cc(-c2ccccc2)c2[nH]c3ccccc3c2n1
+78,2,CC(C)CC1=Nc2[nH]nc(N)c2C(c2ccccc2)C1C#N
+78,3,CC(C)CC12CCCC(C)(C)C1(C)CC(N)C1(CCC(=O)CC1)C21CCCCC1
+78,4,CC(C)CC(=O)N1CCc2ccc(F)cc2C1C
+78,5,CC(C)CC(=O)N1CCc2ccc(O)cc2C1C
+78,6,CC(C)CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
+78,7,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,8,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,12,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,13,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,14,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,15,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,16,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,17,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,18,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,19,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+78,20,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+79,0,Brc1ccc(CCc2ccccc2)cc1
+79,1,Brc1ccc(CCc2ccccc2)cc1
+79,2,Cc1nc2ccccc2cc1CCc1ccccc1
+79,3,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,4,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,5,CC1=C(CCc2ccccc2)CC(C)(C)CC1=O
+79,6,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,7,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,8,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,12,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,13,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,14,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,15,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,16,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,17,CCOC(=O)C(=CC=Cc1ccccc1)C(=O)c1ccccc1
+79,18,CCOC(=O)C(=O)NCC(c1ccccc1)c1ccccc1
+79,19,CCOC(=O)C(=O)NCC1(c2ccccc2)CCCCC1
+79,20,CCOC(=O)CNC(=O)C(=O)OCC
+80,0,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,1,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,2,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,3,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,4,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,5,COc1ccc(-c2ccsc2C(=O)NCc2ccccc2)cc1OC
+80,6,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,7,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,8,COc1ccc(C=CC(=O)c2sccc2N)cc1OC
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,13,COc1ccc(OC)c(C=CC(=O)NC(C)C(=O)O)c1
+80,14,COc1ccc(OC)c(C=CC(=O)NC(C(=O)O)c2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)NC(=O)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(NC(=O)CCNC(=O)c2cccs2)c1
+80,17,COc1ccc(OC)c(NC(=O)CNC(=O)C(C)c2ccccc2)c1
+80,18,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)c2cccs2)c1
+80,19,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)c2cccs2)c1
+80,20,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)NCc2ccco2)c1
+81,0,COc1cccc(Cn2c(=O)c(-c3ccc(C)cc3)nc3cnc(N(C)C)nc32)c1
+81,1,COc1cccc(-n2c(-c3ccc(C(=O)O)cc3)nc3c(N)ncnc32)c1
+81,2,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,3,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,4,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,5,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(C)C)cc3)c2n1
+81,6,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(=O)O)cc3)c2n1
+81,7,COc1ccccc1Nc1ncnc2ccc(-c3cnc(N(C)C)nc3)cc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(c2ncccn2)C3)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4OC)cc3)c2c1
+81,15,COCCNC(=O)Nc1ccc(N(CC(C)C)CC(N)C(O)c2ccc(O)cc2)cc1
+81,16,COCCNC(=O)Nc1ccc(N(CC(N)C(O)c2ccc(O)cc2)C(=O)c2ccccc2OC)cc1
+81,17,COCCNC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
+81,18,COCCNC(=O)NC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
+81,19,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+81,20,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+82,0,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,1,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,2,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,3,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,4,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,5,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,7,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,8,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,9,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,12,COc1cccc(-c2csc(NC(C)=O)c2)c1
+82,13,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,14,COc1cccc(-c2ccc(NC(=O)c3ccccc3)s2)c1
+82,15,COc1cccc(-c2sccc2NC(=O)c2ccccc2)c1
+82,16,COc1cccc(C(=O)Nc2sccc2C(N)=O)c1
+82,17,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,18,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,19,COc1cccc(OCC(=O)Nc2ccc(-n3cnnc3)cc2)c1
+82,20,COc1cccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c1
+83,0,Clc1cncc(-c2nccnc2CBr)c1
+83,1,BrCCc1nccnc1-c1cccnc1
+83,2,Cc1cc2cccnc2cc1Cc1nn[nH]n1
+83,3,Cc1nnc(CC(F)(F)F)s1
+83,4,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,5,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,6,Cc1nnc(CC(=O)N2CCCC(C)(C)C3(CCCC4(CCCCC4)C3)C2)s1
+83,7,CCCc1nnc(NC(=O)c2cnccc2C)s1
+83,8,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,12,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,13,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,14,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,15,CCN(CC)CCN(C(=O)C1CCC1)c1nccs1
+83,16,CCN(CC)CCNC(=O)C1CCCC2(CCCCC2)C1
+83,17,CCN(CC)CCNC(=O)C1(O)CC(C)(C)CC2(CCCCC2)C1
+83,18,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,19,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,20,CC(C)(C)NC(=O)NC1(C(=O)O)Cc2cccnc2C1
+84,0,Cc1nc(Cc2ccc(Cl)cc2)[nH]c1C#N
+84,1,Cc1nc(C)c(-c2ccc(Cl)cc2)[nH]1
+84,2,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,3,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,4,CCS(=O)(=O)c1cc(Cl)c(Cc2cccnc2)c(Cl)c1
+84,5,CCc1cc(Cl)c(Cl)c(NS(=O)(=O)CC)c1
+84,6,CCS(=O)(=O)Nc1cc(C)c(-c2cccnc2)c(C)c1
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1cccnc1
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,12,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,13,CCNC(=O)Oc1ccc(Cl)cc1CC(C)C
+84,14,CCOC(=O)NC(C)c1ccc(Cl)cc1Cl
+84,15,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,16,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,17,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,18,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,19,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,20,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(=O)OCC
+85,0,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,1,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,2,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,3,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,4,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,5,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,6,O=C1c2ccccc2OC2=Nc3ccc(Br)cc3NC(c3ccc(Cl)cc3)C12
+85,7,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,8,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,12,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,13,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,14,O=C(O)c1cn(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc2c1=O
+85,15,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,16,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,17,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,18,COC1C(Oc2ccc(OCc3ccccc3)cc2)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,19,COC1C(OC(=O)c2cc3cc(Cl)ccc3[nH]2)C(O)C(Oc2ccc(OCCN3CCCC3)cc2)OC1(C)C
+85,20,COC(OC)C1(O)C(=O)N(Cc2cccc(Br)c2)c2ccc(Br)cc21
+86,0,Fc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(Br)n2c1
+86,1,Cc1[nH]c2ccccc2c1-c1ccc(C(C)(C)C)cc1
+86,2,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,3,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,4,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,5,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,6,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,7,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,8,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccccc2)C12CN(C)C2
+86,13,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C1C(=O)O
+86,14,COc1ccc(C2C(C(=O)O)N(S(=O)(=O)c3ccccc3OC)C23CN(C)C3)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CC(O)(c2ccc(C)cc2)C1
+86,16,COc1cc2c(cc1OC)C(C)(C)CN(Cc1ccc([N+](=O)[O-])cc1)C2=O
+86,17,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,18,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,19,COc1cc2c(cc1OC)C(=O)N(CC(O)COc1ccc([N+](=O)[O-])cc1)CC2
+86,20,COc1cc2c(cc1OC)C(=O)N(C(C)C(O)CN(C)c1ccccc1)CC2
+87,0,O=c1[nH]c(Cc2ccccc2)nc(-c2ccccc2)c1-c1nc2ccccc2s1
+87,1,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,2,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,3,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,4,O=c1c(C=NNC(=S)Nc2ccccc2)coc2ccccc12
+87,5,O=c1cc(C=NNC(=S)NCc2ccccc2)c2ccccc2o1
+87,6,O=C(CSc1nnc(-c2ccccc2)s1)NNC(=S)Nc1ccccc1
+87,7,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,8,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,9,COc1ccccc1C=NNC(=S)NCc1ccc(C)cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,13,COc1ccccc1NC(=S)NNC(=O)Cc1ccc(O)cc1
+87,14,COc1c(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,15,COc1c(NC(=O)CN(CCO)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,16,COCCN(CC(=O)NC(C)(C)C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
+87,17,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,18,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,19,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,20,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
+88,0,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C1CC1)N1CCC(c2ccccc2)C1
+88,1,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1-c1ccccc1)N1CCC(CO)C1
+88,2,O=C(NN1C(=O)C=CC1Cc1cccc(C(F)(F)F)c1)c1cccc(Br)c1
+88,3,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,4,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,5,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,6,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,7,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(Br)cc2C#Cc2ccccn2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2cccc(Cl)c2Cl)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccco2)c1
+88,13,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCC(=O)N1CCC(C(=O)O)CC1
+88,14,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,15,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,16,O=C(CNC(=O)c1cccc(Br)c1)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1cccc(F)c1
+88,17,O=C(NCCN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)C(=O)Nc1c(C(=O)O)cccc1C(=O)O
+88,18,O=C(NCCN(C(=O)c1cc(Cl)cc(Cl)c1)C(C(=O)NCC1CCCO1)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
+88,19,O=C(NCCN(C(=O)c1cccc(O)c1)c1ccc(C(=O)O)cc1)C(=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,20,O=C(O)CNC(=O)C1(NC(=O)c2cccc(C(=O)Nc3ccc(CNCCc4ccccc4)cc3)c2)CCCC1
+89,0,CSc1ccc(-c2cccc(C)c2)nn1
+89,1,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,2,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,3,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,4,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,5,O=C1NCC(c2ccccc2F)N1Cc1ccccc1
+89,6,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,7,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,8,O=c1[nH]c2ccccc2n1Cc1ccccc1C(F)(F)F
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1CNC(=S)N1Cc1ccccc1O
+89,13,O=C1CN(CC(O)c2ccccc2Cl)C(=O)N1
+89,14,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,15,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,16,O=C(NC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1F
+89,17,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,18,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,19,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,20,O=C(NC(=NC(=O)c1cccc(O)c1)NCc1ccccc1)OCc1ccccc1
+90,0,Clc1ccc(-c2c3c(nc4ccccc24)COC3)cc1
+90,1,c1ccc2cc(-c3ccnc4ccccc34)ccc2c1
+90,2,COc1ccc2cc(C(=O)O)ccc2c1
+90,3,COc1ccc2cc(C(=O)O)ccc2c1
+90,4,COc1ccc2cc(C(=O)O)ccc2c1
+90,5,COc1cc2ccccc2c2c[n+](C(=O)O)ccc12
+90,6,COc1cc2ccccc2c2ccccc12
+90,7,COc1ccc2[nH]cc(C(=O)O)c2c1
+90,8,COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,9,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
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+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(OC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
+90,13,COc1ccc(OC(=O)C2(O)C(=O)Nc3ccccc32)cc1
+90,14,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,15,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,16,COc1ccc(OC(=O)N(C)c2ccc(OC)cc2)cc1
+90,17,COc1ccc(OC(=O)N(C)C(C)c2ccccc2)cc1OC
+90,18,COc1ccc(OC(=O)N(C)C(=O)c2ccc(O)cc2)cc1
+90,19,COc1ccc(OC(=O)N(C)C(=O)Oc2ccc(C)cc2)cc1
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+91,0,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccccn2)cc1F
+91,1,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,2,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,3,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,4,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1F
+91,5,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccc(P(=O)(O)O)o2)cc1
+91,6,C[S+]([O-])CC1OC(SCc2cc(-c3ccc(F)c(Cl)c3)no2)C(O)C(O)C1O
+91,7,CSC(C#Cc1ccc(F)c(F)c1)C(CO)COP(=O)(O)O
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncccn1
+91,9,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncc(C(=O)O)cn1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(OCC(O)COc2ccc(C(F)(F)F)c3ccccc23)c(F)c1
+91,12,CS(=O)(=O)CC#CC(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
+91,13,CS(=O)(=O)CC(O)C#Cc1ccc2cc(OO)c(OC(F)(F)F)cc2c1
+91,14,CS(=O)(=O)CC(O)C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,15,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC2=C(C(=O)c3ccccc32)C(C(=O)O)C1C(=O)O
+91,16,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,17,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,18,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,19,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,20,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+92,0,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,1,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,2,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,3,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,4,Cc1ccc(C(c2cccc(-c3cn(-c4ccccc4)c(=O)[nH]3)c2)N2CCOCC2)cc1
+92,5,Cc1ccc(C(Cn2nnc(-c3cccc(-c4ccccc4)c3)n2)N2CCCC2)cc1
+92,6,CCC1(c2cccc(-c3cccc(Cn4ccn5ncnc45)c3)c2)CCSC(N)=N1
+92,7,CCC(c1cccc(Cn2c(-c3ccccc3)c[nH]c2=S)c1)n1cccn1
+92,8,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,9,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,12,CCC(C)n1c(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n[nH]c1=S
+92,13,CCC(C)N(Cc1cccc(-n2c(-c3ccccc3OC)n[nH]c2=S)c1)C(=O)c1cscn1
+92,14,CCC(C)N(CCn1nc(-c2cccc(OC)c2)n(-c2ccccc2)c1=O)C(C)C
+92,15,CCC(C)NC(=O)Cn1nc(-c2cccc(Oc3ccccc3)c2)n(-c2ccccc2)c1=O
+92,16,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(C)C)c2)c1=O
+92,17,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(=O)OC)c2)c1=O
+92,18,CCC(C)NC(=O)NC(c1cccc(-c2ccc(-n3nccn3)cc2)c1)C(F)(F)F
+92,19,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+92,20,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+93,0,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,1,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,2,c1cc(CN2CCCC2)cc(-c2cnc3sccc3n2)n1
+93,3,c1ccc2nc3ncc(CCN4CCCC4)n3cc2c1
+93,4,c1ccc2nc3ncc(CCn4cncn4)n3cc2c1
+93,5,Fc1nc2ccc(CNCc3ccccc3)nc2n2c(C(F)(F)F)nnc12
+93,6,Fc1[nH]c2ccccc2c1-c1nsc(NCc2ccccn2)n1
+93,7,Fc1[nH]c2ccccc2c1-c1nsc(NCc2ccccn2)n1
+93,8,O=c1[nH]c(N2CCCC2)ncc1-c1nnc(Cc2ccccc2)o1
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=C1CCCN1CCCn1c(N2CCOCC2)nc2ccsc2c1=O
+93,13,O=c1cc(NCCN2CCOCC2)nc2c(C(F)(F)F)cc(-c3cncnc3)cn12
+93,14,COc1ccc2nc(NC(=O)CN(C)Cc3ccccn3)sc2c1
+93,15,COc1ccc(-n2c(=O)c3cc(C(=O)c4ccccc4)cnc3n(CCN(C)C)c2=O)cc1OC
+93,16,COc1ccc(-n2c(=O)c3cc(C(=O)c4ccccc4)cnc3n(CCN(C)C)c2=O)cc1OC
+93,17,COc1cc(Nc2nc(N(C)CC(C)C)nc3ccccc23)nc(OC)n1
+93,18,COc1cc(NC(=O)NC2CN(CC(C)C)CC2c2ccccc2)nc(OC)n1
+93,19,COc1cc(NC(=O)NC2CN(CC(C)C)CC2c2ccccc2)nc(OC)n1
+93,20,COc1ccc(C2CN(CC(C)C)CC2NC(=O)Nc2cc(OC)ncn2)cc1
+94,0,Fc1ccc(-c2noc(-c3cccnc3)n2)cc1
+94,1,Fc1ccc(-c2noc(-c3ccccn3)n2)cc1
+94,2,Fc1ccc(-c2noc(-c3ccccn3)n2)cc1
+94,3,O=C1C=C(c2ccc(F)cc2)c2ccccc2C1=O
+94,4,O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCOCC1
+94,5,O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCOCC1
+94,6,O=C(COc1ccc(F)cc1)N1CCOCC1c1ccccc1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(-c2ccccc2)nc1
+94,8,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,13,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,14,O=C(O)CN1CCC(Oc2ccc(F)cc2)CC1
+94,15,O=C(O)CNC(=O)Nc1ccc2c(c1)OCO2
+94,16,O=C(O)CNC(=O)Nc1ccc2c(c1)OCO2
+94,17,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+94,18,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+94,19,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+94,20,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+95,0,Nc1ccc(Cc2ccccn2)cc1
+95,1,Nc1ccc(Cc2ccccn2)cc1
+95,2,NCCc1ccc2ccccc2n1
+95,3,NCCc1ccc2ccccc2n1
+95,4,NCCc1ccc(Oc2ccccn2)cc1
+95,5,NCCc1ccc(Oc2ccccn2)cc1
+95,6,NCCCn1nccc1-c1ccccn1
+95,7,NCCCn1cc2cccnc2n1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)CNc1nccc(OC)n1
+95,12,CNC(=O)CNc1nccc(OC)n1
+95,13,CNC(=O)CNC(=O)c1ccc2ccccc2n1
+95,14,CN(C)CCNC(=O)c1ccc(Oc2ccccc2)cn1
+95,15,CN(C)CCNC(=O)c1ccc(Oc2ccccn2)cc1
+95,16,CC(C)NC(=O)Nc1ccc(OCc2ccccc2)cn1
+95,17,CC(C)NC(=O)Nc1ccc(OCc2ccccc2)cn1
+95,18,CC(C)NC(=O)Nc1ccc(Oc2ccccc2)cn1
+95,19,CC(C)NC(=O)Nc1nc(O)c2c(n1)CCCC2
+95,20,CC(C)NC(=O)NC(=O)COc1ccc(Cl)cc1
+96,0,Nc1nc2ccccc2cc1-c1nnc(-c2ccc3c(c2)CCO3)o1
+96,1,Nc1nc2ccccc2cc1-c1nnc(-c2ccc3c(c2)CCO3)o1
+96,2,c1cc(CN2CCCC2)cc(-c2nc(-c3ccc4c(c3)OCCO4)no2)c1
+96,3,c1cc(CN2CCCC2)cc(-c2nc(-c3ccc4c(c3)OCCO4)no2)c1
+96,4,c1ccc(-c2[nH]nnc2-c2cccc(C3CCCNC3)c2)cc1
+96,5,Oc1cc(-c2nn[nH]c2-c2ccccc2)cc(O)c1C1CCNCC1
+96,6,CC1CCC(c2nc3ccc(O)cc3n2Cc2ccccc2)CC1
+96,7,CCOc1ccc2c(c1)C(CC(=O)O)C(n1cnc3c(N)ncnc31)C2
+96,8,CCOc1ccc2c(c1)-c1cnccc1C(O)C(CNC(=O)c1cccc(C)c1)O2
+96,9,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3OC)N(C)C2=O)cc1
+96,12,CCOc1ccc(N2C(=O)CN(CCc3cccc(OC)c3)C2=O)cc1
+96,13,CCOc1ccc(N2C(=O)N(CCC(C)C)C(=O)C23CCN(C2CCCc4ccccc42)CC3)cc1
+96,14,CCOC1CN(C(=O)c2cccc(OCCN3CCCCC3)c2)C1
+96,15,CCOC1CN(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1
+96,16,CCOC1CN(C(=O)COc2ccccc2C(=O)Nc2ccc(OC)cc2)C1
+96,17,CCOC1COCC1NC(=O)c1cccc(OCCN(C)C)c1
+96,18,CCOC1COCC1NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
+96,19,CCOC1COCC1NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
+96,20,CCOC(=O)Nc1noc2cc(OCC(=O)NCC3CCCO3)ccc12
+97,0,c1ccc(CCc2cc(-c3cccnc3)ccn2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5769b041d186827ae5d55c88a9e71356475ef6da
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_6.csv
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+87,14,COc1c(C)cccc1C=NNC(=O)CC(N)CCN
+87,15,COc1ccccc1C=CC(=O)CC(NCCc1ccccc1)C(=O)NC(C)(C)C
+87,16,COc1ccccc1CCNC(=O)CCC(=O)NN=Cc1ccc(O)cc1
+87,17,COc1ccccc1CCNC(=O)CCCCC(=O)NCC(C)(C)CCC(=O)O
+87,18,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCNC(=O)CCCCc1ccccc1OC
+87,19,COc1ccccc1CCCCCCCCCCC(=O)NCC(O)c1ccc(O)c(O)c1
+87,20,CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
+88,0,O=C1CC2(CN(c3cccc(Br)c3)C(=O)CN2C(=O)c2cccc(F)c2)C(=O)N1
+88,1,O=C1CC2(CN(c3cccc(Br)c3)C(=O)CN2Cc2ccccc2F)C(=O)N1
+88,2,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3cccc(Cl)c3)oc2c1
+88,3,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3cccc(Cl)c3)oc2c1
+88,4,O=C1C2C3CCC(O3)C2C(=O)N1c1ccc2nc(-c3cccc(C(F)(F)F)c3)oc2c1
+88,5,O=C1C2ON=C(c3ccc(Br)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
+88,6,O=C1C2CN(C3CCC(CO)CC3)CC2C(=O)N1c1cccc(C(F)(F)F)c1
+88,7,O=C1N(Cc2cccc(Br)c2)C(=O)C2(CCN(Cc3ccccc3C(F)(F)F)CC2)C12CCC(c1nnc(-c3ccc(F)cc3)[nH]1)CC2
+88,8,O=C(c1ccc(Br)o1)N1CC2C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C2C1
+88,9,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OCc2c(Cl)cccc2Cl)cc1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCc1ccc(Oc2ccccc2Cl)cc1
+88,13,O=C(O)COc1ccc(CCNC(=O)CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1Cl
+88,14,O=C(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
+88,15,O=C(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+88,16,O=C(CCCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
+88,17,O=C(CCCCCCC(=O)NN=Cc1cccc(C(=O)O)c1O)NN=Cc1cccc(C(=O)O)c1
+88,18,O=C(CCCCCCC(=O)NN=Cc1cccc(C(=O)NCCCN2C(=O)CCC2O)c1)NO
+88,19,O=CCCCCCCC(=O)NN=Cc1cccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)c1
+88,20,CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
+89,0,CN1CCN(C(=S)N(C)c2ccccc2)CC1
+89,1,O=C1NCCN1S(=O)(=O)c1c(Cl)cccc1Cl
+89,2,O=C1NCCN1c1ccccc1Cl
+89,3,O=C1NCCN1c1ccccc1Cl
+89,4,O=c1[nH]c2ccccc2n1-c1ccccc1Cl
+89,5,O=C1NCCN1c1cccc([N+](=O)[O-])c1
+89,6,O=C1NCCN1C(c1ccccc1)c1c(F)cccc1Cl
+89,7,O=C1NCCN1C(c1ccccc1)c1ccccc1F
+89,8,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,9,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1ccccc1O
+89,12,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,13,O=C(Nc1nnc(C(F)(F)F)s1)OCc1cccc(C(F)(F)F)c1
+89,14,O=C(Nc1nnc(CC(F)(F)F)s1)OCc1cccc(Cl)c1
+89,15,O=C(NCC(Cc1ccccc1)c1cccc(F)c1)Nc1c(Cl)cccc1Cl
+89,16,O=C(NCC(Cc1ccccc1)c1ccc(OC(F)(F)F)cc1)NCC(F)(F)F
+89,17,O=C(NCCc1ccccc1)NCCC(c1ccccc1F)P(=O)(O)O
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+90,3,COc1ccc2c(c1)NCC(O)([N+](=O)[O-])C2
+90,4,COc1ccc2c(c1)NCCC2(O)[N+](=O)[O-]
+90,5,COc1ccc2c(c1)C(O)C1(CCC(O)CC1)N2
+90,6,COc1ccc2c(c1)C(OC)C1(CCC(O)CC1)N2S(=O)(=O)c1ccccc1
+90,7,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
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+90,9,COc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1OC
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+90,18,COc1ccc(COC(=O)C(Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)cc1
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+90,20,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1
+91,0,CSc1cc(O)n2c(Sc3ccc(F)cc3)nnc2n1
+91,1,CSc1cc(O)n2c(Sc3ccc(F)cc3)nnc2n1
+91,2,CSc1cc(O)n2c(SCc3ccc(F)cc3)nnc2n1
+91,3,COc1ccc2c(c1)S(=O)(=O)N=C(c1c(SC)nc3nncn3c1O)N2
+91,4,CSc1nc(SC)c2c(-c3ccc(OC(F)(F)F)cc3)noc2n1
+91,5,COC1C(OC(=O)c2cnc(SC)nc2SC)c2ccc(F)cc2OC1(C)C
+91,6,CSC(=S)SC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
+91,7,CSC(=S)SC1OC(COC(=O)c2ccc(O)c(O)c2)C(O)C(O)C1O
+91,8,CS(=O)(=O)c1cc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2O)ccc1O
+91,9,N=C(N)c1ccc(OCC(O)COc2ccc(C(F)(F)F)cc2F)c2c1CCCC2
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,12,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2Oc2ccc(F)c(F)c2)cc1
+91,13,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2OCC(F)(F)F)cc1
+91,14,N=C(N)c1ccc(C#CC#CC#Cc2c(N)nc(N)nc2O)cc1
+91,15,N=C(N)c1ccc(C#CC#CC#Cc2c(O)nc(CCC(F)(F)F)nc2O)cc1
+91,16,N=C(N)CCCC#CC(CC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
+91,17,N=C(N)CCCCC#CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)C(O)CC(O)C(O)C(O)CO
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+92,1,CC(c1c(F)cccc1Cl)n1ncc2c(Nc3ccccc3)ncnc21
+92,2,CC(c1ccccc1)n1ncc2c(Nc3cccc(Cl)c3)ncnc21
+92,3,CC(=O)Nc1n[nH]c2cc(-c3cccc(N)c3)ccc12
+92,4,CC(=O)Nc1n[nH]c2cc(-c3cccc(-n4cncn4)c3)ccc12
+92,5,CC(=O)Nc1cccc(-n2c(-c3ccc4ccccc4c3)n[nH]c2=S)c1
+92,6,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,7,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,8,CCC(C(=O)Nc1ccc2cnn(Cc3ccccc3)c2c1)n1ccnc1
+92,9,CCC(C(=O)Nc1cccc(-c2ccc3[nH]ncc3c2)c1)n1ccnc1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C)c1nn(-c2cccc(C(=O)Nc3nc(C)cs3)c2)c(=O)n1-c1ccccc1
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+92,13,CCC(C)C(NC(=O)c1cccc(Cn2c(C)c(-c3ccccc3)[nH]c2=O)c1)C(=O)O
+92,14,CCC(C)C(NCc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1)C(=O)O
+92,15,CCC(C)CC(NC(=O)c1cccc(Cn2cncn2)c1)c1ccc(C=CC(=O)NO)cc1
+92,16,CCC(C)CC(CNC(Cc1cccc(-c2ccccc2)c1)C(=O)Nc1nnc(CC(C)C)s1)NCc1cscn1
+92,17,CCCCCCCCCCCCCCn1cc(CNc2cccc(C(=O)O)c2)nn1
+92,18,CCCCCCCCCCCCCCCCNc1cccc(C(=O)OCC(COC(C)=O)OC(C)=O)c1
+92,19,CCCCCCCCCCCCCCCCCCNC(=O)C1CSC(c2cccc(NC(C)=O)c2)N1
+92,20,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+93,0,Cn1nc(N2CCN(c3ncccn3)CC2)c2ccccc21
+93,1,Cn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21
+93,2,Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(N)nc21
+93,3,Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(-c3ccccn3)nc21
+93,4,Cn1ncc2c(N3CCN(c4ncccn4)CC3)nc(-c3ccccc3)nc21
+93,5,Cn1ncc2c(N3CCN(Cc4ccccc4)CC3)nc(C3CC3)nc21
+93,6,Cn1c2c(c3c(N4CCN(Cc5ccccc5)CC4)ncnc31)CCNCC2
+93,7,Cn1ccc2c(NCCN)nc(-c3ccccc3)nc21
+93,8,Cn1cc(CN2CCN(c3ncccn3)CC2)c2ccc(C#N)cc21
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,12,O=c1c2sc(-c3ccco3)cc2nc(NCCc2ccccn2)n1CCN1CCCC1
+93,13,O=c1cc(CN2CCOCC2)nc(CN(CCc2ccccn2)Cc2ccccc2)[nH]1
+93,14,O=c1cc(CN2CCOCC2)nc(CN(CCc2ccccn2)Cc2ccccc2)[nH]1
+93,15,O=C(NCc1nc2ccccc2[nH]1)C(CC1=C(O)C(=O)N(C2CC2)C1=O)NCCc1ccccc1
+93,16,COc1ccc(-c2nnn(CCCN(C)CCCN3C(=O)c4ccccc4C3=O)n2)cc1OC
+93,17,COc1ccc(-c2nnc(NC(=O)CCCCCCC(=O)NO)s2)cc1OC
+93,18,COc1ccc(-c2nnc(NC(=O)CCCCCCC(=O)NO)s2)cc1OC
+93,19,COc1ccc(CC(CCCN)C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1
+93,20,COc1ccc(Cc2nnc(NC(=O)CCCCCCC(=O)NO)s2)cc1OC
+94,0,O=C1Cc2cc(O)ccc2O1
+94,1,O=C1Cc2cc(O)ccc2O1
+94,2,O=C1Cc2cc(O)ccc2O1
+94,3,O=C1OCCC1N1CCOCC1
+94,4,O=C1OCCC1N1CCOCC1
+94,5,O=C1Oc2ccc(O)cc2C1N1CCOCC1
+94,6,O=C1Oc2ccc(O)cc2C1N1CCOCC1
+94,7,O=C(NC1CCc2ccccc2C1)c1ccc(F)cc1
+94,8,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(F)cc1
+94,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,12,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,13,O=C(COc1ccc(F)cc1)NCC(O)c1ccccc1
+94,14,O=C(CCN1CCC2(CC1)OCCO2)c1ccc(O)cc1
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+94,16,O=C(CCCOc1ccc(F)cc1)NC(CO)c1ccccc1
+94,17,O=C(O)CCCC(NC(=O)c1ccc(O)c(O)c1)C(=O)O
+94,18,O=C(O)CCCCC(NC(=O)c1ccc(O)c(O)c1)C(=O)O
+94,19,O=C(O)CCCCCOc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
+94,20,O=C(CCCCCOc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)NO
+95,0,Nc1ccc(NS(=O)(=O)c2ccccn2)cc1
+95,1,CNC(=O)n1cnc2c1C=CCC2
+95,2,CNC(=O)Nc1ccc(Cl)cn1
+95,3,CNc1nc(O)c2sccc2n1
+95,4,CNC(=O)Nc1ccc2ccccc2n1
+95,5,CNC(=O)Nc1ccc2ccccc2n1
+95,6,CNC(=O)c1ccc(OC)cn1
+95,7,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)CCn1cc2ccccc2n1
+95,12,CNC(=O)CCNc1nccc(OC)n1
+95,13,NCCCCNC(=O)c1ccc2ccccc2n1
+95,14,NCCCCNC(=O)c1ccc(Oc2ccccc2)cn1
+95,15,NCCCCC(NC(=O)c1ccccn1)C(=O)O
+95,16,NCCCCC(NC(=O)c1ccccn1)C(=O)O
+95,17,CC(C)CCCNC(=O)c1ccc(OCc2ccccc2)cn1
+95,18,CC(C)CCCCNC(=O)c1ccc(OCc2ccccc2)cn1
+95,19,CCCCCCCCCCCCNC(=O)C(N)CCCCN
+95,20,CCCCCCCCCCCCCC(=O)NCC(=O)O
+96,0,CC1CCC2(CC1)Nc1ccccc1N2C
+96,1,CC1CCC2(CC1)Nc1ccc(O)cc1N2C
+96,2,CC1CCC2(CC1)CN(c1ccccc1)C(=O)N2C
+96,3,CC1CCC2(CC1)CN(c1ccccc1)C(=O)N2C
+96,4,CC1C(n2c(=O)n(-c3ccccc3)c3ccccc32)CC2CC1C2(C)C
+96,5,CC1CCCCC1n1c(=O)n(Cc2ccccc2)c2ccccc21
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+97,2,COc1cccc(C(C)(Cl)C(Cl)(Cl)Cl)c1
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+97,15,CCCCCCCCCCC(CC(=O)O)C(=O)O
+97,16,CCCCCCCCCCCCCCCC(=O)C(F)(F)F
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+97,18,CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cf5cf72929b61d64f67f92171f4e731813d0ac7c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_7.csv
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+22,12,CN=C(S)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)cc1
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+24,8,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+24,9,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
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+26,3,CCCCCCCCOS(C)(=O)=O
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+27,2,CCCCc1noc(C(C)N(C)c2ccc(C(F)(F)F)cc2)n1
+27,3,CCCCc1noc(-c2cnc(N(C)C)nc2-c2ccc(Cl)cc2)n1
+27,4,CCCCc1noc(-c2cnc(N(C)C)nc2-c2ccc(Cl)cc2)n1
+27,5,CCCCc1noc(-c2cnc(N(C)C)nc2-c2ccc(Cl)cc2)n1
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+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,16,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
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+58,18,COC(=O)C=Cc1ccc(O)c(O)c1C=O
+58,19,COC(=O)C=Cc1ccc(O)c(O)c1C=O
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+61,17,CNC(=O)CC1C(=O)CCC2C(=O)N(c3ccc(NC(=O)c4ccccc4F)cc3)N=C12
+61,18,CNC(=O)CC1C(=O)CCC2C(=O)N(c3ccc(NC(=O)c4ccccc4F)cc3)N=C12
+61,19,CNC(=O)CC1C(=O)CCC2C(=O)N(c3ccc(NC(=O)c4ccccc4F)cc3)N=C12
+61,20,CNC(=O)CC1C(=O)CC2CN(c3cc(C(F)(F)F)ccc3C#N)N=C2C1=O
+62,0,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(OC(F)(F)F)cc1
+62,1,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(OC(F)(F)F)cc1
+62,2,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(Oc2ccccc2)cc1
+62,3,O=C(NCC1CCN(C(=O)C2CCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
+62,4,O=C(NCC1CCN(C(=O)C2CCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
+62,5,O=C(NCC1CCN(C(=O)C2CCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
+62,6,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,14,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(c2[nH]nc3c2CCC3)C1
+62,15,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(C(=O)N2CCOCC2)C1
+62,16,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(C(=O)N2CCOCC2)C1
+62,17,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,18,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,19,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,20,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+63,0,CCCCCC(C)C(=O)NC(c1ccc(OC)cc1)C(F)(F)F
+63,1,CCCCCC(C)C(=O)NC(c1ccc(OC)cc1)C(F)(F)F
+63,2,CCCCCCC(C(=O)Nc1ccc(OC)c(OC)c1)C(C)C
+63,3,CCCCCCC(C)C(=O)Nc1ccc(OC)c(OC)c1
+63,4,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,5,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,13,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,16,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,17,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(=O)NCc1ccccc1
+64,13,CCC(C)C(=O)NCc1ccccc1
+64,14,CCC(C)C(=O)NCc1ccccc1
+64,15,CCC(C)C(=O)NCc1ccccc1
+64,16,CCC(C)C(=O)NCc1ccccc1
+64,17,CCC(C)C(=O)NCc1ccccc1
+64,18,CCC(C)C(=O)NCc1ccccc1
+64,19,CCC(C)C(=O)NCc1ccccc1
+64,20,CCC(=O)CCNc1ccccc1
+65,0,CCCCC(O)C(Cc1ccccc1)NC(C)C(=O)O
+65,1,CCCCC(O)C(Cc1ccccc1)NC(C)C(=O)O
+65,2,CCCCC(O)C(Cc1ccccc1)(NC(C)=O)C(=O)OCC
+65,3,CCCCC(O)CC(CC(C)C)c1c(O)cccc1O
+65,4,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,5,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,6,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,13,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,14,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,15,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,16,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,17,CCCCC(=O)NCCc1ccccc1C(=O)O
+65,18,CCCCC(=O)NCCc1ccccc1C(=O)O
+65,19,CCCCC(=O)NCCc1ccccc1C(=O)O
+65,20,CCCCC(=O)NCCc1ccccc1C(=O)O
+66,0,CCOc1ccc(N2CCC(CNC(=S)Nc3cc(C)nc(C)n3)C2)cc1
+66,1,CCOc1ccc(N2CCC(CNC(=S)Nc3cc(C)nc(C)n3)C2)cc1
+66,2,CCOc1ccc(N2CCC(CNC(=S)NCc3ccccc3C)C2)cc1
+66,3,CCOc1ccc(N2CCC(CNC(=S)NCc3ccccc3C)C2)cc1
+66,4,CCOc1ccc(N2CCC(CNC(=S)NCc3ccccc3C)C2=O)cc1
+66,5,CCOc1ccc(N2CCC(CNC(=S)NCc3ccccc3C)C2=O)cc1
+66,6,CCOc1ccc(N2CCC(CNC(=O)c3nnc(C)c(C)n3)C2)cc1
+66,7,CCOc1ccc(N2CCC(CNC(=O)c3nnc(C)c(C)n3)C2)cc1
+66,8,CCOc1ccc(N2CCC(CNC(=O)c3nnc(C)c(C)n3)C2)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(NC(=O)Cn2nc(C)n3c(-c4ccccc4C)ccc3c2=O)cc1
+66,17,CCOc1ccc(NC(=O)Cn2nc(C)n3c(-c4ccccc4C)ccc3c2=O)cc1
+66,18,CCOc1ccc(NC(=O)Cn2nc(C)n3c(-c4ccccc4C)ccc3c2=O)cc1
+66,19,CCOc1ccc(NC(=O)Cn2nc(C)n3c(-c4ccccc4)c4ccccc4c3c2=O)cc1
+66,20,CCOc1ccc(NC(=O)Cn2nc(C)n3c(-c4ccccc4)c4ccccc4c3c2=O)cc1
+67,0,COCC(C)NCC(O)COC(C)C
+67,1,COCC(C)NCC(O)COC(C)C
+67,2,COCC(C)NCC(O)COC(C)C
+67,3,COCC(C)NCC(O)COC(C)C
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(=O)NCC1CCCO1
+67,14,COC(=O)CCNC(=O)NCC1CCCO1
+67,15,COC(=O)CCNC(=O)NCC1CCCO1
+67,16,COC(=O)CCNC(=O)NCC1CCCO1
+67,17,COC(=O)CCNC(=O)NCC1CCCO1
+67,18,COC(=O)CCNC(=O)NCC1CCCO1
+67,19,COC(=O)CCNC(=O)NCC1CCCO1
+67,20,COC(=O)CCNC(=O)NCC1CCCO1
+68,0,CCC(CC)c1nc2cc(Cl)c(Cl)cc2n1C1CCN(CCCOc2cccc(C(N)=O)c2)CC1
+68,1,CCC(CC)c1nc2cc(Cl)c(Cl)cc2n1C1CCN(CCCOc2cccc(C(F)(F)F)c2)CC1
+68,2,CCC(CC)c1nc2cc(Cl)c(Cl)cc2n1C1CCN(CCCOc2cccc(C(F)(F)F)c2)CC1
+68,3,CCCCCCCCn1c(Nc2ccc(Oc3ccnc(CNC(C(=O)O)C(CC)CC)c3)c(Cl)c2)nc2ccccc21
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,13,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,14,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,15,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,16,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,17,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3cc(OCC(F)(F)F)c4ccccc4n3)c2)C1=O
+68,18,CCC(CC)C(=O)NC1C(=O)NCCCC1CNc1cccc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
+68,19,CCC(CC)C(=O)NC1C(=O)NCCCC1CNc1cccc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
+68,20,CCC(CC)C(=O)NC1C(=O)NCCCC1CNc1cccc(C(=O)NCc2ccc(Cl)cc2)c1
+69,0,O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(O)(CNc2nc3ccccc3s2)C1
+69,1,O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(O)(CNc2nc3ccccc3s2)C1
+69,2,O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(O)(CNc2nc3ccccc3s2)C1
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)NC1=NC(=O)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)cc2)S1
+69,16,CC(C)NC1=NC(=O)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)cc2)S1
+69,17,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,18,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,19,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,20,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+70,0,O=P(O)(O)C(NC(CO)Oc1ccccc1)P(=O)(O)O
+70,1,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,2,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,3,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,4,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,5,O=P(O)(O)C(O)NC(CO)P(=O)(O)O
+70,6,O=P(O)(O)C(O)NC(CO)P(=O)(O)O
+70,7,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,8,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,16,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,17,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,18,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,19,COc1ccccc1NC(=O)COc1cccc2ccccc12
+70,20,COc1ccccc1NC(=O)COc1cccc2ccccc12
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,16,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,19,Cn1cc(C=O)cc1-c1ccc(Cl)cc1
+71,20,Cn1cc(C=O)cc1-c1ccc(Cl)cc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+73,0,CCC(NCC(N)C(C)C)C(O)c1cccnc1
+73,1,CCC(NCC(N)C(C)C)c1noc(C)n1
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+75,6,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
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+84,3,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,4,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,5,CCN(C)C(C)C#Cc1ccc(Cl)cc1Cl
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+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
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+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+85,0,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,1,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,2,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,3,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,4,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,5,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,6,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,15,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,16,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,17,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,18,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+85,19,COc1ccc2c(c1)C(OC)C1C(=O)N(Cc3ccc(Cl)cc3)C(=O)C(=O)C1O2
+85,20,COc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(O)cc2)C3)cc1OC
+86,0,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,1,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,2,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,3,COc1ccccc1Sc1ccc(C(C)C(=O)O)c2c1OCOC2
+86,4,COc1ccccc1Sc1ccc(C(C)C(=O)O)c2c1OCOC2
+86,5,COc1cc2c(cc1Sc1ccc(C(C)C3CCCO3)cc1)OCO2
+86,6,COc1cc2c(cc1Sc1ccc(C(C)C3CCCO3)cc1)OCO2
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,18,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,19,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,20,COc1ccccc1S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1
+87,0,OCC(NC(=S)NN=Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
+87,1,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCC(C)C
+87,2,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCC(C)C
+87,3,COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1C=NNC(=S)NCC(C)C
+87,4,COc1ccccc1N=C(S)NCCCN(C)C
+87,5,COc1ccccc1N=C(S)NCCCN(C)C
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,13,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,14,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,15,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,16,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,17,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,18,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,19,COc1ccccc1NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
+87,20,COc1ccccc1NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
+88,0,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,1,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,2,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,3,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,4,O=c1cc(CN2CCN(C(c3ccc(Cl)cc3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,5,O=C(O)C1CCCN1CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
+88,6,O=C(CN1CCCC1C(=O)O)Nc1cccc(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,14,O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,15,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,16,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,17,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,18,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,19,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1
+88,20,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1
+89,0,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,1,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,2,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,3,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,4,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C(CN1CCNC1=O)c1cccc(Cl)c1
+89,13,O=C(CN1CCNC1=O)c1cccc(Cl)c1
+89,14,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,15,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,16,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,17,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,18,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,19,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,20,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+90,0,COc1ccc(OP2(=S)NC(O)(C(F)(F)F)CCO2)cc1
+90,1,COc1ccc(OP2(=S)NC(O)(C(F)(F)F)CCO2)cc1
+90,2,COc1ccc(OP2(=S)Nc3ccc(OC)cc3CO2)cc1
+90,3,COc1ccc(OP2(=S)Nc3ccccc3CO2)cc1
+90,4,COc1ccc(OP2(=S)Nc3ccccc3CO2)cc1
+90,5,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,6,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,7,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,14,COc1ccc(S(=O)(=O)N2Cc3ccccc3C2=O)cc1
+90,15,COc1ccc(S(=O)(=O)N2C(=O)Cc3ccccc32)cc1
+90,16,COc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1
+90,17,COc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1
+90,18,COc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1
+90,19,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+90,20,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+91,0,O=P(O)(O)C(OC1OC(CO)C(O)C(O)C1O)c1ccc(C(F)(F)P(=O)(O)O)cc1
+91,1,O=P(O)(O)C(OC1OC(CO)C(O)C(O)C1O)c1ccc(C(F)(F)P(=O)(O)O)cc1
+91,2,O=P(O)(O)C(F)(F)c1ccc(COC2C(O)CC3(CCC3)OC2C#Cc2ccc(O)c(O)c2)cc1
+91,3,O=P(O)(O)C(F)(F)c1ccc(COC2C(O)CC3(CCC3)OC2C#Cc2ccc(O)c(O)c2)cc1
+91,4,O=P(O)(O)C(F)(F)c1ccc(COC2C(O)CC3(CCC3)OC2C#Cc2ccc(O)c(O)c2)cc1
+91,5,O=C(O)C1(C(O)C(O)CO)CC(O)C(OCc2ccc(C(F)(F)P(=O)(O)O)cc2)C(C#Cc2ccc(O)c(F)c2)O1
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,13,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,14,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,15,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,16,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,17,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,18,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,19,CS(=O)(=O)CC1CC(=O)C(C2=NS(=O)(=O)c3cc(OC(F)(F)F)ccc3N2)=C(O)C1O
+91,20,CS(=O)(=O)CC1CC(=O)C(C2=NS(=O)(=O)c3cc(OC(F)(F)F)ccc3N2)=C(O)C1O
+92,0,CCC(C(C)Nc1cc(-c2cccc(NC(C)=O)c2)ncn1)N1CC(=O)CC1=O
+92,1,CCC(C(C)Nc1cc(-c2cccc(NC(C)=O)c2)ncn1)N1C(=O)c2ccccc2C1=O
+92,2,CCC(C(C)Nc1cc(-c2cccc(NC(C)=O)c2)ncn1)N1C(=O)c2ccccc2C1=O
+92,3,CCC(C(C)Nc1ncnc2c(-c3nncn3C)cccc12)n1cccn1
+92,4,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,5,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,12,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,13,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,14,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,15,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,16,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,17,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,18,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,19,CC(C)Cn1nc(-c2cccc(NC(=O)c3cscn3)c2)n(C)c1=O
+92,20,CC(C)CNC(=O)c1cccc(-c2csc(-n3cnc4ccccc4c3=O)n2)c1
+93,0,Oc1nc2ccccc2nc1N(CCCN1CCOCC1)C(c1ccccc1)c1ccncn1
+93,1,Oc1nc2ccccc2nc1N(CCCN1CCOCC1)C(c1ccccc1)c1ccncn1
+93,2,Oc1nc2ccc(N(Cc3cccnc3)C(c3ccccc3)c3ccccc3)cc2nc1N(CCCN1CCOCC1)Cc1ccccc1
+93,3,Oc1nc2ccccc2nc1NC(Cc1c[nH]c2ccccc12)c1nnnn1Cc1ccccc1
+93,4,O=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc2cc(N3CCOCC3)ccc2nc1O
+93,5,O=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc2cc(Cl)ccc2nc1O
+93,6,O=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc2cc(Cl)ccc2nc1O
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,13,Cn1cc(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)c2ccccc21
+93,14,Cn1cc(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)c2ccccc21
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4685abfd156937897559d32e9c10252915de1dbe
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_8.csv
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+43,14,O=C(Nc1ccccc1)C1CCCN1
+43,15,O=C(Nc1ccccc1)C1CCCN1
+43,16,O=C(Nc1ccccc1)C1CCCN1
+43,17,O=C(Nc1ccccc1)C1CCCN1
+43,18,O=C(Nc1ccccc1)C1CCCN1
+43,19,O=C(Nc1ccccc1)C1CCCN1
+43,20,O=C(Nc1ccccc1)C1CCCN1
+44,0,O=C(NCCc1ccccc1)c1ccccc1O
+44,1,O=C(NCCc1ccccc1)c1ccccc1O
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,C=C(C)COc1c(CN(C)CCCNC(=O)c2ccco2)c(OC)c2ccccc2c1OC
+45,1,C=C(C)COc1c(CN(C)CCCNC(=O)c2ccco2)c(OC)c2ccoc2c1OC
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+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+46,0,CCC(C(=O)OCc1ccc(C(F)(F)F)cc1)N1CCC(N(C)C)CC1
+46,1,CCC(C(=O)OCc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
+46,2,CCC(C(=O)OCc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
+46,3,CCC(C(=O)OCc1ccc(C)c(F)c1)N1CCCCC1
+46,4,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,5,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,6,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,7,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,8,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,12,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
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+47,0,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,1,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,2,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,3,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,4,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,5,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,6,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,7,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,8,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,9,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,12,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,13,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,14,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,15,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,16,NC(=O)CCC(Cc1ccccc1)(Sc1ccccc1C(F)(F)F)C(=O)O
+47,17,NC(=O)CCC(Cc1ccccc1)(Sc1ccccc1C(F)(F)F)C(=O)O
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+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
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+57,20,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+58,0,COC(=O)C=CC(=O)c1c(O)cc(O)cc1O
+58,1,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,2,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,3,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,14,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,15,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,16,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,17,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,18,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,19,COC(=O)C=Cc1c(C=O)cc2occc2c1O
+58,20,COC(=O)C=Cc1c(C=O)cc2occc2c1O
+59,0,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,1,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,2,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,3,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,4,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,5,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,6,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)=O)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1ccccc1N1CCN(C(C)=O)CC1
+59,15,COc1ccccc1N1CCN(C(C)=O)CC1
+59,16,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,17,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,18,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,19,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,20,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+60,0,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,1,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,2,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,3,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,4,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1cccc2ccccc12)NO
+60,19,O=C(CCCCCCC(=O)Nc1cccc2ccccc12)NO
+60,20,O=C(CCCCCCC(=O)Nc1cccc2ccccc12)NO
+61,0,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,1,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,2,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,3,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,4,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,5,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,6,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,7,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,8,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,9,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(F)ccc21
+61,13,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,14,CNC(=O)CC1CCC(NC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,15,CNC(=O)CC1CCC(NC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,16,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,17,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,18,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,19,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,20,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+62,0,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(Oc2ccccc2)cc1
+62,1,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(Oc2ccccc2)cc1
+62,2,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1
+62,3,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1
+62,4,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1
+62,5,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,19,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,20,O=C(NCc1ccc(F)cc1)NC1CCC(=O)c2ccccc21
+63,0,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,1,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,2,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,3,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,16,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,17,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(C)(N)Cc1ccccc1
+64,14,CCC(C)C(=O)NCc1ccccc1
+64,15,CCC(C)C(=O)NCc1ccccc1
+64,16,CCC(C)C(=O)NCc1ccccc1
+64,17,CC(=O)CCCNc1ccccc1
+64,18,CC(=O)CCCNc1ccccc1
+64,19,CC(=O)CCCNc1ccccc1
+64,20,CC(=O)CCCNc1ccccc1
+65,0,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
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+65,2,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,3,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,4,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,15,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,16,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,17,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,18,CCCCC(=O)NCc1ccccc1C(C)=O
+65,19,CCCCC(=O)NCc1ccccc1C(C)=O
+65,20,CCCCC(=O)NCc1ccccc1C(=O)O
+66,0,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,1,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,2,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,3,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,4,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,5,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,6,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,7,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,8,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1OCC
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1OCC
+66,18,CCOc1ccc(NC(=O)CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cc1
+66,19,CCOc1ccc(NC(=O)CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cc1
+66,20,CCOc1ccc(NC(=O)CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cc1
+67,0,COC(=O)CCNC(N)=NCCO
+67,1,COC(=O)CCNC(N)=NCCO
+67,2,COC(=O)CCNC(N)=NCCO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(=O)NCC1CCCO1
+67,17,COC(=O)CCNC(=O)NCC1CCCO1
+67,18,COC(=O)CCNC(=O)NCC1CCCO1
+67,19,COC(=O)CCNC(=O)NCC1CCCO1
+67,20,COC(=O)CCNC(=O)NCC1CCCO1
+68,0,CCC(CC)c1ncn(C2CCN(CCCOc3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)CC2)n1
+68,1,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,2,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,3,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,14,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,15,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,16,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,17,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+68,18,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+68,19,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+68,20,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+69,0,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,1,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,2,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,3,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,4,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,5,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,6,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,7,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,16,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,17,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,18,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,19,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,20,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+70,0,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,1,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,2,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,3,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,4,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,5,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,6,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,7,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,8,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,17,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,18,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,19,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,20,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,19,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,20,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(O)c1ccccc1Br
+72,15,O=C(O)c1ccccc1Br
+72,16,O=C(O)c1ccccc1Br
+72,17,O=C(O)c1ccccc1Br
+72,18,O=C(O)c1ccccc1Br
+72,19,O=C(O)c1ccccc1Br
+72,20,O=C(O)c1ccccc1Br
+73,0,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,2,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,3,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,4,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,5,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,6,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,7,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,8,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,9,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,12,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,13,CC1CCC2CCCCC12C(C)CNC(=O)NC(C)(C)C
+73,14,CC(CNC(=O)c1cccnc1)NC(=O)OC(C)(C)C
+73,15,CC(CNC(=O)c1cccnc1)NC(=O)c1ccco1
+73,16,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,17,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,18,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,19,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,20,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+74,0,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,1,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,2,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,3,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,4,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,5,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,6,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,7,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,14,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)CC1=O
+74,15,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,16,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,17,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,18,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,19,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,20,CN1CC(=O)N2CC(CNc3nc(-c4ccccc4)cs3)CC2C1=O
+75,0,O=C(Nc1nn[nH]n1)c1ccccc1O
+75,1,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,2,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,4,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,5,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,6,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=c1nc(CCc2ccccc2)ss1
+76,1,O=c1nc(CCc2ccccc2)ss1
+76,2,O=c1nc(CCc2ccccc2)ss1
+76,3,O=c1nc(CCc2ccccc2)ss1
+76,4,O=c1nc(CCc2ccccc2)ss1
+76,5,O=c1nc(CCc2ccccc2)ss1
+76,6,O=c1nc(Cc2ccccc2)ss1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1CCN=N1
+76,19,CNC(=O)CC1CSCCS1
+76,20,CNC(=O)CC1CSCCS1
+77,0,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,1,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,2,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,3,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,4,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,5,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,6,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,7,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(-c2cccs2)o1
+77,16,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,17,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,18,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,19,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,20,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+78,0,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
+78,1,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
+78,2,CC(C)(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(F)cc1
+78,3,CC(C)(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(F)cc1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,16,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,17,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,18,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,19,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,20,CC(C)(C)NC(=O)C1c2ccccc2C(=O)CC1(c1ccccc1)c1ccccc1
+79,0,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,1,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,2,CCOC(=O)C1=C(c2ccccc2)OCC(CC)C1=O
+79,3,CCOC(=O)C1=C(c2ccccc2)OCC(CC)C1=O
+79,4,CCOC(=O)C1=C(c2ccccc2)OCC(CC)C1=O
+79,5,CCOC(=O)C1=C(c2ccccc2)OC(=N)C(C#N)C12CCCCC2
+79,6,CCOC(=O)C1=C(c2ccccc2)OC(CO)C(=O)C1(C)C
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,20,CCOC(=O)c1oc(=O)c2ccccc2c1CC
+80,0,COc1ccc(OC)c(C=C(C#N)C(=O)NCc2ccccc2)c1
+80,1,COc1ccc(OC)c(C=C(C#N)C(=O)NCc2ccccc2)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2cccs2)c1
+81,0,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,1,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,2,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,12,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,13,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,19,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,20,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CN(C(C)=O)CC3)cc1
+82,0,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,4,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,5,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,16,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,17,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,18,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,19,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,20,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+83,0,CCCC(NC(=O)c1cnccn1)c1ccc(Cl)o1
+83,1,CCCc1nnc(NC(=O)C2(C)CCC2)s1
+83,2,CCCc1nnc(NC(=O)C2(C)CCC2)s1
+83,3,Cc1nonc1CC(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)NC1CC1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1Cl
+83,13,CCN(CC)Cc1nccnc1Cl
+83,14,CCN(CC)Cc1nccnc1Cl
+83,15,CCN(CC)Cc1nccnc1Cl
+83,16,CCN(CC)Cc1nccnc1Cl
+83,17,CCN(CC)Cc1nccnc1N1CCNCC1
+83,18,CCN(CC)CC(=O)N1CCC(C)(C)CC2(CCCC3(CCCCC3)C2)C1
+83,19,CCN(CC)CC(=O)N1CCC(C)(C)CC2(CCCC3(CCCCC3)C2)C1
+83,20,CCN(CC)CC(=O)N1CCC(C)(C)CC2(CCCC3(CCCCC3)C2)C1
+84,0,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
+84,1,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
+84,2,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
+84,3,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1C
+85,0,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,1,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,2,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,3,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,4,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,5,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,17,O=C(c1cc2c(ccc3ccccc32)[nH]1)N1CCC2(CCCCC(O)C2)C1
+85,18,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+85,19,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+85,20,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+86,0,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,1,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,2,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,3,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,4,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,1,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,2,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,3,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,4,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,5,COc1ccccc1N=C(S)NCCCN(C)C
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,15,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,16,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,17,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,18,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,19,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,20,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+88,0,O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N(Cc1cccc(C(F)(F)F)c1)Cc1cc(=O)oc2ccccc12
+88,1,O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N(Cc1cccc(C(F)(F)F)c1)Cc1cc(=O)oc2ccccc12
+88,2,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(C(F)(F)F)c4)ccc23)CC1
+88,3,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(C(F)(F)F)c4)ccc23)CC1
+88,4,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(C(F)(F)F)c4)ccc23)CC1
+88,5,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,14,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,15,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,16,O=C(O)c1ccc2c(c1)C(=O)N(CCC1(c3ccccc3)NC(=O)N(Cc3cccc(Br)c3)C1=O)C2=O
+88,17,O=C(O)c1ccc2c(c1)C(=O)N(CCC1(c3ccccc3)NC(=O)N(Cc3cccc(Br)c3)C1=O)C2=O
+88,18,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,19,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,20,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+89,0,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=C(CN1CCNC1=O)c1cccc(Cl)c1
+89,14,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,15,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,16,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,17,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,18,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,19,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,20,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+90,0,COc1ccc(OP(=O)(Oc2ccc(C)cc2)OC(C)C)cc1
+90,1,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,2,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,3,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,4,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,5,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,6,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,7,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,12,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,14,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,15,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,16,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,17,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,18,COc1ccc(S(=O)(=O)N2C(=O)C(C)(C)c3ccccc32)cc1
+90,19,COc1ccc(S(=O)(=O)N2C(=O)C(C)(C)c3ccccc32)cc1
+90,20,COc1ccc(S(=O)(=O)N2C(=O)C(C)(C)c3ccccc32)cc1
+91,0,O=C(O)C1(C(O)CO)CC(O)C(OCc2ccc(C(F)(F)P(=O)(O)O)cc2)C(C#Cc2ccc(O)c(F)c2)O1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ffe7c2881fc9a985fd64eba99509b1da6b4bff23
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/manipulated_data/direction_9.csv
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+34,7,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+34,14,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,15,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3occc23)CC1
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+34,17,CN(C)C(=O)C1CCCC1C(=O)NCCCSc1nc(C(F)(F)F)cs1
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+34,19,CN(C)C(=O)C1CCC(CCN2CCN(CCC3CC4CCC3C4)C(=O)C2=O)CC1
+34,20,CN(C)C(=O)C1CCC(CCN2CCN(CCC3CC4CCC3C4)C(=O)C2=O)CC1
+35,0,O=C(CCn1cnc2c(nnn2Cc2ccccc2Cl)c1=O)NCCc1ccccc1
+35,1,O=C(CCn1cnc2c(nnn2Cc2ccccc2Cl)c1=O)NCCc1ccccc1
+35,2,O=C(CCn1cnc2c(nnn2Cc2ccccc2Cl)c1=O)NCCc1ccccc1
+35,3,O=C(CCn1cnc2c(nnn2Cc2ccccc2Cl)c1=O)NCCc1ccccc1
+35,4,O=C(Cc1ccccc1Nc1ncnc2c(C(F)(F)F)cccc12)NCc1cccs1
+35,5,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,6,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,7,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,8,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,12,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCCC1=O
+35,13,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCCC1=O
+35,14,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCCC1=O
+35,15,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCCC1=O
+35,16,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCCC1=O
+35,17,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCCC1=O
+35,18,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCN1CCOC1=O
+35,19,O=C(Cc1ccccc1SCc1cn(Cc2cccc(Cl)c2)nn1)Nc1ccc(Cl)cc1
+35,20,O=C(Cc1ccccc1SCc1cn(Cc2cccc(Cl)c2)nn1)Nc1ccc(Cl)cc1
+36,0,NCc1ccc(Cl)cc1Cl
+36,1,NCc1ccc(Cl)cc1Cl
+36,2,NCc1ccc(Cl)cc1Cl
+36,3,NCc1ccc(Cl)cc1Cl
+36,4,NCc1ccc(Cl)cc1Cl
+36,5,Cc1ccc(C=CC#N)cc1Cl
+36,6,Cc1ccc(C=CC#N)cc1Cl
+36,7,Cc1ccc(C=CC#N)cc1Cl
+36,8,Cc1ccc(C=CC#N)cc1Cl
+36,9,Cc1ccc(C=CC#N)cc1Cl
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(-c2nnsc2Cl)cc1F
+36,12,Cc1ccc(-c2nnsc2Cl)cc1F
+36,13,Cc1ccc(-c2nnsc2Cl)cc1F
+36,14,Cc1ccc(-c2nnsc2Cl)cc1F
+36,15,Cc1ccc(-c2nnsc2Cl)cc1F
+36,16,Cc1ccc(-c2nnsc2Cl)cc1F
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+39,4,C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
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+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,15,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,16,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,17,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,18,C=CCOc1ccc(C(O)c2ccc(F)cc2)cc1
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+39,20,C=CCOc1ccc(C(O)c2ccc(F)cc2)cc1
+40,0,CCCNC(=S)NN=Cc1ccc(Oc2ccccc2)cc1
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+40,19,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)O)cc1
+40,20,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)O)cc1
+41,0,CC(=O)Nc1nc(C)c(C(=O)NC(CCC(=O)O)C(=O)O)s1
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+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,17,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,18,Cc1onc(C(=O)O)c1C(=O)O
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+42,1,CN(CC1CC1(Cl)Cl)c1ccccc1
+42,2,CN(CC1CC1(Cl)Cl)c1ccccc1
+42,3,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,4,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,14,O=C(NN=Cc1ccco1)c1ccncc1
+42,15,O=C(NN=Cc1ccco1)c1ccncc1
+42,16,O=C(NN=Cc1ccco1)c1ccncc1
+42,17,O=C(NN=Cc1ccco1)c1ccncc1
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+42,19,O=C(NN=Cc1ccco1)c1ccncc1
+42,20,O=C(NN=Cc1ccco1)c1cccnc1
+43,0,O=C(NCc1cccnc1)Nc1ccccc1
+43,1,O=C(NCc1cccnc1)Nc1ccccc1
+43,2,O=C(Nc1ccccc1)N1CCCC1
+43,3,O=C(Nc1ccccc1)N1CCCC1
+43,4,O=C(Nc1ccccc1)N1CCCC1
+43,5,O=C(Nc1ccccc1)N1CCCC1
+43,6,O=C(Nc1ccccc1)N1CCCC1
+43,7,O=C(Nc1ccccc1)N1CCCC1
+43,8,O=C(Nc1ccccc1)N1CCCC1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
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+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
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+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)c1nnc[nH]1
+44,0,O=C(NCCc1ccccc1)c1ccccc1
+44,1,O=C(NCCc1ccccc1)c1ccccc1
+44,2,O=C(NCCc1ccccc1)c1ccccc1
+44,3,O=C(NCCc1ccccc1)c1ccccc1
+44,4,O=C(NCCc1ccccc1)c1ccccc1
+44,5,O=C(NCCc1ccccc1)c1ccccc1
+44,6,O=C(NCCc1ccccc1)c1ccccc1
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(OCCCc1ccccc1)c1ccccc1
+44,15,O=C(OCCCc1ccccc1)c1ccccc1
+44,16,O=C(OCCCc1ccccc1)c1ccccc1
+44,17,O=C(OCCCc1ccccc1)c1ccccc1
+44,18,O=C(OCCCc1ccccc1)c1ccccc1
+44,19,O=C(OCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(OCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)CNC(=O)C1CCC(CNC(=O)Cn2c(-c3ccccc3)cccc2=O)CC1
+45,1,CC(C)CNC(=O)C1CCC(CNC(=O)Cn2c(-c3ccccc3)cccc2=O)CC1
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+65,19,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,20,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+66,0,CCNc1nccc(N2CCC(NCc3csc(CC)n3)C2)n1
+66,1,CCNc1nccc(N2CC(NCc3csc(CC)n3)CC2C(C)C)n1
+66,2,CCNc1ccnc(N2CCCC2CNC(=O)c2ccccc2C(F)(F)F)n1
+66,3,CCNc1ccnc(N2CCCC2C(=O)NCc2ccccc2C(F)(F)F)n1
+66,4,CCNc1ccnc(N2CCCC2C(=O)NCc2ccccc2C(F)(F)F)n1
+66,5,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,6,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,17,CCOc1ccc(NC(=S)NCCc2sc(-c3ccccc3OC)nc2C)cc1
+66,18,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3C)n2)cc1
+66,19,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3C)n2)cc1
+66,20,CCOc1ccc(NC(=O)c2cnc3c(-c4ccccc4C)c(C4CC4)nn3c2C)cc1
+67,0,COC(=O)CCNC(N)=NCC1CCOC1
+67,1,COC(=O)CCNC(N)=NCC1CCOC1
+67,2,COC(=O)CCNC(N)=NCC1CCOC1
+67,3,COC(=O)CCNC(N)=NCC1CCOC1
+67,4,COC(=O)CCNC(N)=NCC1CCOC1
+67,5,COC(=O)CCNC(N)=NCC1CCOC1
+67,6,COC(=O)CCNC(N)=NCC1CCOC1
+67,7,COC(=O)CCNC(N)=NCC1CCOC1
+67,8,COC(=O)CCNC(N)=NCC1CCOC1
+67,9,COC(=O)CCNC(N)=NCC1CCOC1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(O)CO
+67,17,COC(=O)CCNC(O)CO
+67,18,COC(=O)CCNC(O)CO
+67,19,COC(=O)CCNC(O)CO
+67,20,COC(=O)CCNC(O)CO
+68,0,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,1,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,2,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,3,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,4,CCC(CC)C(=O)Nc1nc2c(Cl)cc(-c3ccc(NCCN(C)C)nc3)cc2[nH]1
+68,5,CCC(CC)C(=O)Nc1nc2c(Cl)cc(-c3ccc(NCCOCCO)nc3)cc2[nH]1
+68,6,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,7,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3C(F)(F)F)CC2)CC1
+68,16,CCC(CC)C(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3C(F)(F)F)CC2)CC1
+68,17,CCC(CC)C(=O)N1CCCC(N2CCN(CCc3ccc(OC)cc3NC(=O)c3cc(Cl)cc(Cl)c3)CC2)C1
+68,18,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,19,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,20,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+69,0,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,1,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,2,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,3,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,4,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(CN2C(=O)c3ccccc3C2=O)cs1
+69,5,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(C(=O)N2CCCC2)cs1
+69,6,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(C(=O)N2CCCC2)cs1
+69,7,CC(C)Nc1nc2ccc(NC(=O)CN3CCOC(c4ccccc4)C3)cc2s1
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,13,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,14,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,15,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,16,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,17,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,18,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,19,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,20,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+70,0,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,1,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,2,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,3,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,4,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,5,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,6,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,7,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,14,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,15,COc1cc(O)c(OC)c(O)c1OC
+70,16,COc1cc(O)c(O)c(OC)c1O
+70,17,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,18,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,19,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,20,COc1c(O)ccc(OCP(=O)(O)O)c1O
+71,0,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,1,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,2,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+72,0,O=C(Nc1ccccc1Cl)c1ccco1
+72,1,O=C(Nc1ccccc1Cl)c1ccco1
+72,2,O=C(Nc1ccccc1Cl)c1ccco1
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Nc1ccccc1Cl)c1ccco1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CC(CNC(=O)NCC(F)(F)F)N1CCCC(c2cccnc2)C1
+73,1,CC(CNC(=O)NCC(F)(F)F)N1CCCC(c2cccnc2)C1
+73,2,CC(CNC(=O)NCC(F)(F)F)N1CCCC(c2cccnc2)C1
+73,3,CC(CNC(=O)NCC(F)(F)F)C1CCCC1
+73,4,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,5,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,6,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,7,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,8,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)C(=O)O
+73,13,CCC(NCC(N)C(=O)O)C(=O)O
+73,14,CCC(NCC(N)C(=O)O)C(=O)O
+73,15,CCC(NCC(N)C(=O)O)C(=O)O
+73,16,CCC(NCC(F)(F)F)C(O)c1cnn(C)c1
+73,17,CCC(NCC(F)(F)F)C(O)c1cnn(C)c1
+73,18,CCC(NCC(O)C(F)(F)F)c1cnn(C)c1
+73,19,CCC(NCC(O)C(F)(F)F)C1CCCC(O)C1
+73,20,CCC(NCC(O)C(F)(F)F)C1CCCC(O)C1
+74,0,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,1,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,2,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,3,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,4,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,5,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,6,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,7,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,8,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,9,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CCN(C(=O)Cc2c[nH]c3ccccc23)C2CS(=O)(=O)CC21
+74,15,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,16,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,17,CN1CC(=O)N(Cc2coc3cc(-c4ccccc4)ccc23)CC1=O
+74,18,CN1CC(=O)N(Cc2coc3cc(-c4ccccc4)ccc23)CC1=O
+74,19,CN1CC2CCCN2C(=O)C1CC(=O)NC1CCCc2ccccc21
+74,20,CN1CC2CCCN2C(=O)C1CC(=O)NC1CCCc2ccccc21
+75,0,CNC(=O)Nc1ccc2nccnc2c1
+75,1,CNC(=O)Nc1ccc2nccnc2c1
+75,2,CNC(=O)Nc1ccccc1I
+75,3,CNC(=O)Nc1ccccc1I
+75,4,CNC(=O)Nc1ccccc1I
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)OC1CSSC1
+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,16,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,17,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,18,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,19,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,20,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+76,0,CNC(=S)CCCc1ccccc1
+76,1,CNC(=S)CCCc1ccccc1
+76,2,CNC(=S)CCCc1ccccc1
+76,3,CNC(=S)CCCc1ccccc1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,1,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,2,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,3,O=C(NCCCn1ccnc1)c1occc1-c1c(Cl)cccc1Cl
+77,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,9,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(COCc1ccccc1Cl)NN=Cc1cccnc1
+78,0,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,1,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,2,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,3,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,4,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,5,CC(C)(C)NC(=O)C1C(N)C(O)CC2(CCC(=O)CN2)C1O
+78,6,CC(C)(C)NC(=O)C1C(N)CC(C(=O)O)CC1c1ccccc1
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,15,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,16,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,17,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,18,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,19,CC(C)(C)C(=O)OC1CCC2(C)C(CCC(O)C2(C)O)C1(C)C
+78,20,CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(CCC4(C)O)C3CCC2(O)C1
+79,0,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,1,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,2,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,3,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,4,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,5,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,6,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,7,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(C2CCCCC2)c2ccccc2O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(C2CCCCC2)c2ccccc2O1
+79,20,CCOC(=O)c1oc(=O)c2ccccc2c1CC
+80,0,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,1,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,2,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,3,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,4,COc1ccc(NC(=O)CC(=O)Nc2nnc(C)s2)cc1OC
+80,5,COc1ccc(NC(=O)Cc2c(N)n3ccsc3nc2=O)cc1OC
+80,6,COc1ccc(NC(=O)Cc2c(N)n3ccsc3nc2=O)cc1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,19,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,20,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+81,0,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NCCN(C)C)n3)CCCC4)cc2)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NCC5CCCO5)n3)CCNC4)cc2)c1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NCC4CCCO4)n2)CCNC3)cc1
+81,3,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CNC3)cc1
+81,4,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CNC3)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,16,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
+81,17,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
+81,18,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)c(C#N)c1
+81,19,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)c(OC)c1
+81,20,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)c(OC)c1
+82,0,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,20,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+83,0,CCN(CC)Cc1nnc(NC(=O)c2ccccn2)s1
+83,1,CCN(CC)Cc1nnc(NC(=O)c2ccccn2)s1
+83,2,CCN(CC)Cc1nccnc1N(C)C
+83,3,CCN(CC)Cc1nccnc1N(C)C
+83,4,CCN(CC)Cc1nccnc1N(C)C
+83,5,CCN(CC)Cc1nccnc1N(C)C
+83,6,CCN(CC)Cc1nccnc1N(C)C
+83,7,CCN(CC)Cc1nccnc1N(C)C
+83,8,CCN(CC)Cc1nccnc1N(C)C
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,CCCc1nnc(NC(=O)c2occc2C)s1
+83,13,CCCc1nnc(NC(=O)c2occc2C)s1
+83,14,CCCc1nnc(NC(=O)c2occc2C)s1
+83,15,CCCc1nnc(NC(=O)c2occc2C)s1
+83,16,CCCC(=O)NCC1(c2cccnc2)CCCC1
+83,17,CCCC(=O)NCC1(c2cccnc2)CCCC1
+83,18,CC=CC(=O)C(C)Nc1cnccc1F
+83,19,CC=CC(=O)C(C)Nc1ncccc1F
+83,20,CC=CC(=O)C(C)Nc1ncccc1F
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,20,CCS(=O)(=O)Nc1cc(Cl)c(C#CC(C)(C)O)c(Cl)c1
+85,0,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CCN(Cc3cccnc3)C2)CC1
+85,1,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)C1
+85,2,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,3,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,5,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,14,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,15,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,17,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,18,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,19,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,20,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+86,0,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,1,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,2,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,3,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,4,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,5,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,6,CC1CC(C(=O)O)N2C(C1)C1(C(=O)Nc3ccccc31)C2c1ccc(-c2ccccc2)cc1
+86,7,CC1CC(C(=O)O)N2C(C1)C1(C(=O)Nc3ccccc31)C2c1ccc(-c2ccccc2)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,15,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,16,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,17,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,18,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,19,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,20,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(O)c3ccccc3)cc1)C(=O)CC2
+87,0,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,1,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,2,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,3,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,15,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)C(C)Nc1ccccc1
+87,16,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)C(C)c1ccccc1
+87,17,COc1c(O)ccc(C=NNC(=O)C(C)(C)N)c1OC
+87,18,COc1c(C=NNC(=O)C(C)(C)N)c(O)c(OC)c2occc12
+87,19,COc1c(C=NNC(=O)C(C)(C)C)c(O)c(OC)c2c1CCO2
+87,20,COc1c(C=NNC(=O)C(C)(C)C)c(O)c(OC)c2c1CCO2
+88,0,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,1,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,2,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,3,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,4,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
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+89,2,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,3,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,4,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,5,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
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+89,12,O=C1NCCN1CC(O)c1cccc(Cl)c1
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+91,6,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,7,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
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+91,20,O=P(O)(O)C(F)(F)C1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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+92,2,CC(CNc1ncnc2c(-c3nnc(-c4ccccc4)o3)cccc12)c1ccccc1
+92,3,CC(CNc1ncnc2c(-c3nnc(-c4ccccc4)o3)cccc12)c1ccccc1
+92,4,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,5,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,6,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,7,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,15,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,16,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,17,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,18,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,19,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,20,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+93,0,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,1,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,2,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,3,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,4,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,5,Cn1cnc2c(NCCCn3cncn3)nc(N3Cc4ccccc4C3)nc21
+93,6,Cn1cnc2c(NCCCN3CCOCC3)nc(NC3CCCCC3)nc21
+93,7,CN(C)CCCNc1nc(C#N)nc2c1ncn2C
+93,8,O=c1cc(N2CCOCC2)ncn1CCCN1CCc2ccccc21
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,14,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,15,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,16,O=c1[nH]c(N2CCOCC2)nc(CCNc2c3ccccc3nc3ccccc23)c1O
+93,17,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,18,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,19,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,20,O=c1cc(CN2CCN(c3ncccn3)CC2)oc(-c2ccccc2)c1-c1nc2ccccc2s1
+94,0,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,1,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,2,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,3,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,4,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,5,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,6,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,7,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,8,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,14,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,15,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,16,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,17,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,18,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,19,O=C(COc1ccc(F)cc1)Nc1cc(C2CC2)on1
+94,20,O=C(COc1ccc(F)cc1)Nc1cc(C2CC2)on1
+95,0,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,1,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,2,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,3,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,4,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,5,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,6,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1cc(OCc2ccccc2)ccn1
+95,14,CNC(=O)c1cc(OCc2ccccc2)ccn1
+95,15,CNC(=O)c1cc(OCc2ccccc2)ccn1
+95,16,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,17,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,18,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,19,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,20,CNC(=O)c1cc(Oc2ccccc2)ccn1
+96,0,CCOc1ccc2c(c1)C(NCCCN(C)C)c1cccnc1CO2
+96,1,CCOc1ccc2c(c1)C(NCCCN(C)C)c1cccnc1CO2
+96,2,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cccc(Cl)c1CO2
+96,3,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cccc(Cl)c1CO2
+96,4,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cccc(Cl)c1CO2
+96,5,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cc(OC)c(OC)cc1CO2
+96,6,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cc(OC)c(OC)cc1CO2
+96,7,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cc(OC)c(OC)cc1CO2
+96,8,CCOc1ccc2c(c1)C(NCCc1cc(OC)c(OC)c(OC)c1)CCCO2
+96,9,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,12,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,13,CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2CNC(C)=O)cc1
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+96,15,CCOc1ccc(S(=O)(=O)N2C(CO)CCC2Cn2cccn2)cc1
+96,16,CCOc1ccc(S(=O)(=O)N2C(CO)CCC2Cn2cccn2)cc1
+96,17,CCOc1ccc(S(=O)(=O)N2C(CO)CCC2Cn2cccn2)cc1
+96,18,CCOC1CCC=C(C(=O)Nc2ccc3c(c2)OCCO3)C1CC
+96,19,CCOC1CCC=C(C(=O)N2CCC(CO)C(O)C2)C1c1ccccc1
+96,20,CCOC1CCC=C(C(=O)N2CCC(CO)C(O)C2)C1c1ccccc1
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+97,1,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,2,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,3,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,4,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,5,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,6,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,7,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,8,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,9,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,11,COc1ccc(CC(C)C(C)C(=O)O)cc1
+97,12,COc1ccc(CC(C)C(C)C(=O)O)cc1
+97,13,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+97,14,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+97,15,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+97,16,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+97,17,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+97,18,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+97,19,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+97,20,COc1ccc(CC(C)C(C)(C)O)cc1Cl
+98,0,CCN(CC)CCNCC(O)c1ccccc1-c1ccccc1
+98,1,CCN(CC)CCNCC(O)c1ccccc1OC
+98,2,CCN(CC)CCNCC(O)c1ccccc1O
+98,3,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,4,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,5,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,6,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,7,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,8,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
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+98,10,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
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+99,20,CC(=O)Oc1cc2c(cc1C1C3=C(CC(C)(C)CC3=O)NC3=C1C(=O)C(C)(C)CC3)OCO2
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..213ab10c80e19d0be24fd5675c625896b9382761
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/output.txt
@@ -0,0 +1,717 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=Direction_Embedding_02 --contrastive_SSL=contrastive_SSL_01 --alpha_step_option=random --alpha_step_option_random_num=1 --SSL_noise_level=1 --alpha_01=2 --alpha_02=1 --alpha_03=0 --output_folder=results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100
+Fri Aug 26 09:30:29 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1.0, alpha=3.0, alpha_01=2.0, alpha_02=1.0, alpha_03=0.0, alpha_split_num=21, alpha_step_option='random', alpha_step_option_random_num=1, atom_vocab=<hgraph.vocab.Vocab object at 0x2b4e3382c690>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_01', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='Direction_Embedding_02', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 22.47 seconds, Data: Fri Aug 26 09:31:48 2022
+Loading from results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_0_1_100/generated_latent_z.npy.
+alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
+
  0%|          | 0/100 [00:00<?, ?it/s]epoch: 0	loss: 3.0839261486335703
+
  1%|          | 1/100 [00:00<00:22,  4.48it/s]epoch: 1	loss: 3.081801556319878
+epoch: 2	loss: 3.0821172530621026
+
  3%|▎         | 3/100 [00:00<00:16,  5.83it/s]epoch: 3	loss: 3.0789512631575118
+epoch: 4	loss: 3.077041619800661
+
  5%|▌         | 5/100 [00:00<00:12,  7.40it/s]epoch: 5	loss: 3.0749633510827747
+epoch: 6	loss: 3.0729749476812214
+
  7%|▋         | 7/100 [00:00<00:10,  9.12it/s]epoch: 7	loss: 3.0709535530420577
+epoch: 8	loss: 3.0710129395087655
+epoch: 9	loss: 3.068981965629721
+
 10%|█         | 10/100 [00:00<00:08, 10.92it/s]epoch: 10	loss: 3.064699811914089
+epoch: 11	loss: 3.065149343757164
+epoch: 12	loss: 3.0628015955496
+
 13%|█▎        | 13/100 [00:00<00:06, 12.65it/s]epoch: 13	loss: 3.061533983689613
+epoch: 14	loss: 3.0588998618641603
+epoch: 15	loss: 3.0605540379876732
+
 16%|█▌        | 16/100 [00:00<00:05, 14.22it/s]epoch: 16	loss: 3.0591697501698336
+epoch: 17	loss: 3.055895248529241
+
 18%|█▊        | 18/100 [00:01<00:05, 15.57it/s]epoch: 18	loss: 3.052212734567739
+epoch: 19	loss: 3.0505483169596834
+epoch: 20	loss: 3.050237805071907
+
 21%|██        | 21/100 [00:01<00:04, 16.68it/s]epoch: 21	loss: 3.0490354775167425
+epoch: 22	loss: 3.0469864036733907
+
 23%|██▎       | 23/100 [00:01<00:04, 17.54it/s]epoch: 23	loss: 3.0470852339510524
+epoch: 24	loss: 3.042489040028829
+epoch: 25	loss: 3.0424216890520013
+
 26%|██▌       | 26/100 [00:01<00:04, 18.25it/s]epoch: 26	loss: 3.041579286564206
+epoch: 27	loss: 3.0380857958034833
+
 28%|██▊       | 28/100 [00:01<00:03, 18.73it/s]epoch: 28	loss: 3.035367094809717
+epoch: 29	loss: 3.0356195760893043
+epoch: 30	loss: 3.034698484696682
+
 31%|███       | 31/100 [00:01<00:03, 19.10it/s]epoch: 31	loss: 3.030837429797171
+epoch: 32	loss: 3.0300301537875534
+
 33%|███▎      | 33/100 [00:01<00:03, 19.34it/s]epoch: 33	loss: 3.0269540790751757
+epoch: 34	loss: 3.0237470312828005
+epoch: 35	loss: 3.022337961828569
+
 36%|███▌      | 36/100 [00:01<00:03, 19.58it/s]epoch: 36	loss: 3.0217405377362194
+epoch: 37	loss: 3.0191919482380776
+
 38%|███▊      | 38/100 [00:02<00:03, 19.69it/s]epoch: 38	loss: 3.0199256891989394
+epoch: 39	loss: 3.0155642267186944
+
 40%|████      | 40/100 [00:02<00:03, 19.78it/s]epoch: 40	loss: 3.0124670748618447
+epoch: 41	loss: 3.012476824813351
+epoch: 42	loss: 3.0072879116594637
+
 43%|████▎     | 43/100 [00:02<00:02, 19.87it/s]epoch: 43	loss: 3.0066526903735777
+epoch: 44	loss: 3.0050436015821194
+
 45%|████▌     | 45/100 [00:02<00:02, 19.88it/s]epoch: 45	loss: 3.0023836297258324
+epoch: 46	loss: 2.998774316222815
+epoch: 47	loss: 2.996839574237514
+
 48%|████▊     | 48/100 [00:02<00:02, 19.92it/s]epoch: 48	loss: 2.994575865919977
+epoch: 49	loss: 2.992691089487238
+
 50%|█████     | 50/100 [00:02<00:02, 19.89it/s]epoch: 50	loss: 2.9896361265813582
+epoch: 51	loss: 2.9874314684628938
+epoch: 52	loss: 2.9827145832612088
+
 53%|█████▎    | 53/100 [00:02<00:02, 19.92it/s]epoch: 53	loss: 2.9813037470200916
+epoch: 54	loss: 2.9797856110793552
+
 55%|█████▌    | 55/100 [00:02<00:02, 19.91it/s]epoch: 55	loss: 2.9779767722683284
+epoch: 56	loss: 2.971191856297848
+epoch: 57	loss: 2.968627346804091
+
 58%|█████▊    | 58/100 [00:03<00:02, 19.93it/s]epoch: 58	loss: 2.9667366186307627
+epoch: 59	loss: 2.9614458302951308
+
 60%|██████    | 60/100 [00:03<00:02, 19.95it/s]epoch: 60	loss: 2.957182128098121
+epoch: 61	loss: 2.9548008022465586
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 62%|██████▏   | 62/100 [00:03<00:01, 19.92it/s]epoch: 62	loss: 2.9520166236583107
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 64%|██████▍   | 64/100 [00:03<00:01, 19.93it/s]epoch: 64	loss: 2.9468230638418262
+epoch: 65	loss: 2.941477768131377
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 66%|██████▌   | 66/100 [00:03<00:01, 19.91it/s]epoch: 66	loss: 2.9399249047882243
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 69%|██████▉   | 69/100 [00:03<00:01, 20.00it/s]epoch: 69	loss: 2.929459996968296
+epoch: 70	loss: 2.926612408882397
+epoch: 71	loss: 2.923514091179305
+
 72%|███████▏  | 72/100 [00:03<00:01, 20.01it/s]epoch: 72	loss: 2.919644906199531
+epoch: 73	loss: 2.915825094686176
+epoch: 74	loss: 2.911939214808922
+
 75%|███████▌  | 75/100 [00:03<00:01, 20.07it/s]epoch: 75	loss: 2.912418378230435
+epoch: 76	loss: 2.9078071149298954
+epoch: 77	loss: 2.9057644273332337
+
 78%|███████▊  | 78/100 [00:04<00:01, 20.03it/s]epoch: 78	loss: 2.9007510522545954
+epoch: 79	loss: 2.9003532262705995
+epoch: 80	loss: 2.9000371801129394
+
 81%|████████  | 81/100 [00:04<00:00, 20.05it/s]epoch: 81	loss: 2.8959611758606574
+epoch: 82	loss: 2.89178698166028
+epoch: 83	loss: 2.891681587242785
+
 84%|████████▍ | 84/100 [00:04<00:00, 19.32it/s]epoch: 84	loss: 2.8893986076947447
+epoch: 85	loss: 2.886734880331648
+
 86%|████████▌ | 86/100 [00:04<00:00, 19.50it/s]epoch: 86	loss: 2.881844067505687
+epoch: 87	loss: 2.878865277886574
+
 88%|████████▊ | 88/100 [00:04<00:00, 19.63it/s]epoch: 88	loss: 2.877482520076817
+epoch: 89	loss: 2.8760868900837635
+epoch: 90	loss: 2.873228293926571
+
 91%|█████████ | 91/100 [00:04<00:00, 19.78it/s]epoch: 91	loss: 2.870507870962709
+epoch: 92	loss: 2.869031643522298
+
 93%|█████████▎| 93/100 [00:04<00:00, 19.83it/s]epoch: 93	loss: 2.8667886319359206
+epoch: 94	loss: 2.865096984773782
+
 95%|█████████▌| 95/100 [00:04<00:00, 19.88it/s]epoch: 95	loss: 2.8618329223746732
+epoch: 96	loss: 2.8576512013265463
+epoch: 97	loss: 2.8589899034931783
+
 98%|█████████▊| 98/100 [00:05<00:00, 19.95it/s]epoch: 98	loss: 2.85365079739188
+epoch: 99	loss: 2.8495441779369193
+
100%|██████████| 100/100 [00:05<00:00, 19.94it/s]
100%|██████████| 100/100 [00:05<00:00, 19.27it/s]
+
+direction basis list: torch.Size([10, 32])
+tensor([[-0.0229, -0.0253,  0.0715, -0.0521,  0.0588,  0.0544,  0.1191,  0.0114,
+         -0.0366,  0.2181,  0.1468,  0.2480,  0.0065, -0.0347, -0.0881, -0.1007,
+         -0.2466,  0.0989,  0.0406, -0.1094, -0.0206, -0.0182, -0.0974,  0.1776,
+         -0.0040,  0.0467, -0.1066, -0.0092,  0.0464,  0.0218,  0.1203, -0.1889],
+        [-0.0909, -0.0806, -0.1320,  0.0017, -0.1280, -0.1433,  0.0731, -0.0228,
+         -0.0525, -0.0390,  0.1156,  0.0095,  0.0450, -0.1446,  0.1388,  0.0025,
+         -0.1402,  0.0518, -0.0095,  0.0559,  0.0028, -0.1542, -0.0039, -0.1557,
+          0.1294,  0.0547,  0.1450, -0.0154,  0.0178, -0.0135, -0.0505, -0.0714],
+        [ 0.0510,  0.0442, -0.0521,  0.0214, -0.0389,  0.0590, -0.1330, -0.0072,
+          0.1083,  0.0217,  0.0963, -0.1057, -0.1084,  0.0471, -0.0695,  0.0172,
+          0.0097, -0.0157, -0.0594,  0.0444, -0.2432, -0.0760, -0.0753, -0.1006,
+         -0.0160, -0.1871, -0.1078, -0.1724, -0.0164,  0.0426,  0.0166, -0.0128],
+        [-0.0450, -0.0492, -0.0436, -0.0707,  0.0535, -0.1688,  0.0080,  0.0739,
+         -0.0602,  0.0553,  0.1077,  0.1240,  0.0454, -0.0117, -0.0480,  0.0201,
+         -0.0748,  0.1629, -0.0639, -0.1135, -0.0371, -0.2792,  0.2381,  0.0231,
+         -0.0259,  0.0219, -0.2934, -0.0249, -0.0230, -0.0299, -0.0129, -0.1280],
+        [ 0.0776,  0.0647, -0.0889, -0.0199,  0.1104, -0.1252,  0.0107, -0.0374,
+         -0.0797,  0.1955,  0.1129, -0.0940,  0.0404, -0.0758,  0.1047,  0.1245,
+         -0.0006, -0.0187, -0.0498, -0.0261,  0.0059, -0.1789,  0.0645,  0.0798,
+         -0.0527, -0.0723, -0.1731, -0.1125,  0.0925,  0.2111,  0.0158, -0.0316],
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+         -0.0873, -0.0929,  0.0349, -0.1150,  0.1545,  0.0969,  0.1291,  0.0127],
+        [ 0.0754,  0.0282,  0.1558, -0.0151,  0.0717,  0.1513,  0.0589, -0.0870,
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+         -0.0087, -0.1201,  0.0068, -0.0753,  0.0150,  0.0934,  0.0435, -0.0123,
+          0.0108, -0.0311,  0.1091, -0.0133,  0.0682,  0.1743, -0.0045,  0.0283],
+        [-0.0082, -0.0656,  0.0032,  0.1148,  0.1013,  0.1044,  0.2263, -0.0368,
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+         -0.0931, -0.0213, -0.0309,  0.0680,  0.0294, -0.1205,  0.0334, -0.0617],
+        [ 0.0145, -0.0454,  0.1114,  0.2091, -0.0487,  0.0326,  0.0126, -0.0306,
+          0.0214,  0.1416, -0.0129, -0.0314,  0.1493, -0.0026,  0.0849,  0.1387,
+         -0.0936, -0.0764,  0.1820, -0.0801, -0.0491, -0.0028, -0.0524, -0.0652,
+         -0.2073, -0.0064, -0.0830,  0.1359, -0.0275, -0.1802,  0.1634, -0.0097],
+        [-0.0998, -0.0729,  0.0035,  0.1924, -0.1271,  0.0817, -0.2525,  0.0510,
+         -0.1067, -0.0995,  0.0045, -0.0885,  0.0304, -0.0491,  0.0134,  0.0318,
+         -0.1034, -0.2207,  0.1389, -0.0819, -0.0877, -0.1284,  0.0965,  0.0188,
+          0.1492, -0.1206, -0.1363, -0.0892,  0.0261,  0.0755, -0.0277,  0.0698]],
+       device='cuda:0')
+valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
+invalid count: 0
+(2, 0)	tanimoto	direction-0	success ratio: 20.0
+(2, 0.2)	tanimoto	direction-0	success ratio: 55.0
+(3, 0)	tanimoto	direction-0	success ratio: 18.0
+(3, 0.2)	tanimoto	direction-0	success ratio: 53.0
+(4, 0)	tanimoto	direction-0	success ratio: 14.0
+(4, 0.2)	tanimoto	direction-0	success ratio: 49.0
+(5, 0)	tanimoto	direction-0	success ratio: 11.0
+(5, 0.2)	tanimoto	direction-0	success ratio: 46.0
+invalid count: 0
+(2, 0)	tanimoto	direction-1	success ratio: 32.0
+(2, 0.2)	tanimoto	direction-1	success ratio: 63.0
+(3, 0)	tanimoto	direction-1	success ratio: 31.0
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+(4, 0)	tanimoto	direction-1	success ratio: 26.0
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+(5, 0)	MolWt	direction-2	success ratio: 0.0
+(5, 0.2)	MolWt	direction-2	success ratio: 1.0
+invalid count: 0
+(2, 0)	MolWt	direction-3	success ratio: 34.0
+(2, 0.2)	MolWt	direction-3	success ratio: 43.0
+(3, 0)	MolWt	direction-3	success ratio: 14.0
+(3, 0.2)	MolWt	direction-3	success ratio: 23.0
+(4, 0)	MolWt	direction-3	success ratio: 5.0
+(4, 0.2)	MolWt	direction-3	success ratio: 14.0
+(5, 0)	MolWt	direction-3	success ratio: 0.0
+(5, 0.2)	MolWt	direction-3	success ratio: 9.0
+invalid count: 0
+(2, 0)	MolWt	direction-4	success ratio: 50.0
+(2, 0.2)	MolWt	direction-4	success ratio: 52.0
+(3, 0)	MolWt	direction-4	success ratio: 4.0
+(3, 0.2)	MolWt	direction-4	success ratio: 6.0
+(4, 0)	MolWt	direction-4	success ratio: 1.0
+(4, 0.2)	MolWt	direction-4	success ratio: 3.0
+(5, 0)	MolWt	direction-4	success ratio: 0.0
+(5, 0.2)	MolWt	direction-4	success ratio: 2.0
+invalid count: 0
+(2, 0)	MolWt	direction-5	success ratio: 0.0
+(2, 0.2)	MolWt	direction-5	success ratio: 5.0
+(3, 0)	MolWt	direction-5	success ratio: 0.0
+(3, 0.2)	MolWt	direction-5	success ratio: 5.0
+(4, 0)	MolWt	direction-5	success ratio: 0.0
+(4, 0.2)	MolWt	direction-5	success ratio: 5.0
+(5, 0)	MolWt	direction-5	success ratio: 0.0
+(5, 0.2)	MolWt	direction-5	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-6	success ratio: 0.0
+(2, 0.2)	MolWt	direction-6	success ratio: 5.0
+(3, 0)	MolWt	direction-6	success ratio: 0.0
+(3, 0.2)	MolWt	direction-6	success ratio: 5.0
+(4, 0)	MolWt	direction-6	success ratio: 0.0
+(4, 0.2)	MolWt	direction-6	success ratio: 5.0
+(5, 0)	MolWt	direction-6	success ratio: 0.0
+(5, 0.2)	MolWt	direction-6	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-7	success ratio: 4.0
+(2, 0.2)	MolWt	direction-7	success ratio: 8.0
+(3, 0)	MolWt	direction-7	success ratio: 1.0
+(3, 0.2)	MolWt	direction-7	success ratio: 5.0
+(4, 0)	MolWt	direction-7	success ratio: 0.0
+(4, 0.2)	MolWt	direction-7	success ratio: 4.0
+(5, 0)	MolWt	direction-7	success ratio: 0.0
+(5, 0.2)	MolWt	direction-7	success ratio: 4.0
+invalid count: 0
+(2, 0)	MolWt	direction-8	success ratio: 11.0
+(2, 0.2)	MolWt	direction-8	success ratio: 20.0
+(3, 0)	MolWt	direction-8	success ratio: 7.0
+(3, 0.2)	MolWt	direction-8	success ratio: 16.0
+(4, 0)	MolWt	direction-8	success ratio: 3.0
+(4, 0.2)	MolWt	direction-8	success ratio: 12.0
+(5, 0)	MolWt	direction-8	success ratio: 0.0
+(5, 0.2)	MolWt	direction-8	success ratio: 9.0
+invalid count: 0
+(2, 0)	MolWt	direction-9	success ratio: 13.0
+(2, 0.2)	MolWt	direction-9	success ratio: 24.0
+(3, 0)	MolWt	direction-9	success ratio: 9.0
+(3, 0.2)	MolWt	direction-9	success ratio: 20.0
+(4, 0)	MolWt	direction-9	success ratio: 6.0
+(4, 0.2)	MolWt	direction-9	success ratio: 17.0
+(5, 0)	MolWt	direction-9	success ratio: 0.0
+(5, 0.2)	MolWt	direction-9	success ratio: 11.0
+invalid count: 0
+(2, 0)	qed	direction-0	success ratio: 7.0
+(2, 0.2)	qed	direction-0	success ratio: 18.0
+(3, 0)	qed	direction-0	success ratio: 5.0
+(3, 0.2)	qed	direction-0	success ratio: 16.0
+(4, 0)	qed	direction-0	success ratio: 2.0
+(4, 0.2)	qed	direction-0	success ratio: 13.0
+(5, 0)	qed	direction-0	success ratio: 1.0
+(5, 0.2)	qed	direction-0	success ratio: 12.0
+invalid count: 0
+(2, 0)	qed	direction-1	success ratio: 5.0
+(2, 0.2)	qed	direction-1	success ratio: 23.0
+(3, 0)	qed	direction-1	success ratio: 4.0
+(3, 0.2)	qed	direction-1	success ratio: 22.0
+(4, 0)	qed	direction-1	success ratio: 2.0
+(4, 0.2)	qed	direction-1	success ratio: 20.0
+(5, 0)	qed	direction-1	success ratio: 1.0
+(5, 0.2)	qed	direction-1	success ratio: 19.0
+invalid count: 0
+(2, 0)	qed	direction-2	success ratio: 48.0
+(2, 0.2)	qed	direction-2	success ratio: 51.0
+(3, 0)	qed	direction-2	success ratio: 8.0
+(3, 0.2)	qed	direction-2	success ratio: 11.0
+(4, 0)	qed	direction-2	success ratio: 1.0
+(4, 0.2)	qed	direction-2	success ratio: 4.0
+(5, 0)	qed	direction-2	success ratio: 0.0
+(5, 0.2)	qed	direction-2	success ratio: 2.0
+invalid count: 0
+(2, 0)	qed	direction-3	success ratio: 31.0
+(2, 0.2)	qed	direction-3	success ratio: 39.0
+(3, 0)	qed	direction-3	success ratio: 11.0
+(3, 0.2)	qed	direction-3	success ratio: 19.0
+(4, 0)	qed	direction-3	success ratio: 2.0
+(4, 0.2)	qed	direction-3	success ratio: 10.0
+(5, 0)	qed	direction-3	success ratio: 0.0
+(5, 0.2)	qed	direction-3	success ratio: 8.0
+invalid count: 0
+(2, 0)	qed	direction-4	success ratio: 50.0
+(2, 0.2)	qed	direction-4	success ratio: 51.0
+(3, 0)	qed	direction-4	success ratio: 4.0
+(3, 0.2)	qed	direction-4	success ratio: 5.0
+(4, 0)	qed	direction-4	success ratio: 3.0
+(4, 0.2)	qed	direction-4	success ratio: 4.0
+(5, 0)	qed	direction-4	success ratio: 0.0
+(5, 0.2)	qed	direction-4	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-5	success ratio: 0.0
+(2, 0.2)	qed	direction-5	success ratio: 0.0
+(3, 0)	qed	direction-5	success ratio: 0.0
+(3, 0.2)	qed	direction-5	success ratio: 0.0
+(4, 0)	qed	direction-5	success ratio: 0.0
+(4, 0.2)	qed	direction-5	success ratio: 0.0
+(5, 0)	qed	direction-5	success ratio: 0.0
+(5, 0.2)	qed	direction-5	success ratio: 0.0
+invalid count: 0
+(2, 0)	qed	direction-6	success ratio: 0.0
+(2, 0.2)	qed	direction-6	success ratio: 1.0
+(3, 0)	qed	direction-6	success ratio: 0.0
+(3, 0.2)	qed	direction-6	success ratio: 1.0
+(4, 0)	qed	direction-6	success ratio: 0.0
+(4, 0.2)	qed	direction-6	success ratio: 1.0
+(5, 0)	qed	direction-6	success ratio: 0.0
+(5, 0.2)	qed	direction-6	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-7	success ratio: 7.0
+(2, 0.2)	qed	direction-7	success ratio: 15.0
+(3, 0)	qed	direction-7	success ratio: 4.0
+(3, 0.2)	qed	direction-7	success ratio: 12.0
+(4, 0)	qed	direction-7	success ratio: 2.0
+(4, 0.2)	qed	direction-7	success ratio: 10.0
+(5, 0)	qed	direction-7	success ratio: 2.0
+(5, 0.2)	qed	direction-7	success ratio: 10.0
+invalid count: 0
+(2, 0)	qed	direction-8	success ratio: 11.0
+(2, 0.2)	qed	direction-8	success ratio: 23.0
+(3, 0)	qed	direction-8	success ratio: 7.0
+(3, 0.2)	qed	direction-8	success ratio: 19.0
+(4, 0)	qed	direction-8	success ratio: 3.0
+(4, 0.2)	qed	direction-8	success ratio: 15.0
+(5, 0)	qed	direction-8	success ratio: 2.0
+(5, 0.2)	qed	direction-8	success ratio: 14.0
+invalid count: 0
+(2, 0)	qed	direction-9	success ratio: 12.0
+(2, 0.2)	qed	direction-9	success ratio: 19.0
+(3, 0)	qed	direction-9	success ratio: 8.0
+(3, 0.2)	qed	direction-9	success ratio: 15.0
+(4, 0)	qed	direction-9	success ratio: 5.0
+(4, 0.2)	qed	direction-9	success ratio: 12.0
+(5, 0)	qed	direction-9	success ratio: 2.0
+(5, 0.2)	qed	direction-9	success ratio: 9.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 55.0, ('tanimoto', 0, 3, 0.2): 53.0, ('tanimoto', 0, 4, 0.2): 49.0, ('tanimoto', 0, 5, 0.2): 46.0, ('tanimoto', 0, 2, 0): 20.0, ('tanimoto', 0, 3, 0): 18.0, ('tanimoto', 0, 4, 0): 14.0, ('tanimoto', 0, 5, 0): 11.0, ('tanimoto', 1, 2, 0.2): 63.0, ('tanimoto', 1, 3, 0.2): 62.0, ('tanimoto', 1, 4, 0.2): 57.0, ('tanimoto', 1, 5, 0.2): 45.0, ('tanimoto', 1, 2, 0): 32.0, ('tanimoto', 1, 3, 0): 31.0, ('tanimoto', 1, 4, 0): 26.0, ('tanimoto', 1, 5, 0): 14.0, ('tanimoto', 2, 2, 0): 59.0, ('tanimoto', 2, 2, 0.2): 62.0, ('tanimoto', 2, 3, 0): 19.0, ('tanimoto', 2, 3, 0.2): 22.0, ('tanimoto', 2, 4, 0): 8.0, ('tanimoto', 2, 4, 0.2): 11.0, ('tanimoto', 2, 5, 0): 3.0, ('tanimoto', 2, 5, 0.2): 5.0, ('tanimoto', 3, 2, 0): 57.0, ('tanimoto', 3, 2, 0.2): 71.0, ('tanimoto', 3, 3, 0): 37.0, ('tanimoto', 3, 3, 0.2): 51.0, ('tanimoto', 3, 4, 0): 21.0, ('tanimoto', 3, 4, 0.2): 35.0, ('tanimoto', 3, 5, 0.2): 20.0, ('tanimoto', 3, 5, 0): 6.0, ('tanimoto', 4, 2, 0): 62.0, ('tanimoto', 4, 2, 0.2): 63.0, ('tanimoto', 4, 3, 0): 15.0, ('tanimoto', 4, 3, 0.2): 16.0, ('tanimoto', 4, 4, 0): 6.0, ('tanimoto', 4, 4, 0.2): 7.0, ('tanimoto', 4, 5, 0.2): 3.0, ('tanimoto', 4, 5, 0): 2.0, ('tanimoto', 5, 2, 0.2): 16.0, ('tanimoto', 5, 3, 0.2): 16.0, ('tanimoto', 5, 4, 0.2): 16.0, ('tanimoto', 5, 5, 0.2): 16.0, ('tanimoto', 5, 2, 0): 0.0, ('tanimoto', 5, 3, 0): 0.0, ('tanimoto', 5, 4, 0): 0.0, ('tanimoto', 5, 5, 0): 0.0, ('tanimoto', 6, 2, 0.2): 14.0, ('tanimoto', 6, 3, 0.2): 14.0, ('tanimoto', 6, 4, 0.2): 14.0, ('tanimoto', 6, 5, 0.2): 14.0, ('tanimoto', 6, 2, 0): 0.0, ('tanimoto', 6, 3, 0): 0.0, ('tanimoto', 6, 4, 0): 0.0, ('tanimoto', 6, 5, 0): 0.0, ('tanimoto', 7, 2, 0): 24.0, ('tanimoto', 7, 2, 0.2): 54.0, ('tanimoto', 7, 3, 0): 21.0, ('tanimoto', 7, 3, 0.2): 51.0, ('tanimoto', 7, 4, 0): 17.0, ('tanimoto', 7, 4, 0.2): 47.0, ('tanimoto', 7, 5, 0): 11.0, ('tanimoto', 7, 5, 0.2): 41.0, ('tanimoto', 8, 2, 0.2): 77.0, ('tanimoto', 8, 3, 0.2): 73.0, ('tanimoto', 8, 4, 0.2): 65.0, ('tanimoto', 8, 5, 0.2): 50.0, ('tanimoto', 8, 2, 0): 44.0, ('tanimoto', 8, 3, 0): 40.0, ('tanimoto', 8, 4, 0): 32.0, ('tanimoto', 8, 5, 0): 17.0, ('tanimoto', 9, 2, 0.2): 62.0, ('tanimoto', 9, 3, 0.2): 58.0, ('tanimoto', 9, 4, 0.2): 51.0, ('tanimoto', 9, 5, 0.2): 41.0, ('tanimoto', 9, 2, 0): 30.0, ('tanimoto', 9, 3, 0): 26.0, ('tanimoto', 9, 4, 0): 19.0, ('tanimoto', 9, 5, 0): 9.0, ('MolLogP', 0, 2, 0): 5.0, ('MolLogP', 0, 2, 0.2): 13.0, ('MolLogP', 0, 3, 0.2): 11.0, ('MolLogP', 0, 4, 0.2): 8.0, ('MolLogP', 0, 5, 0.2): 8.0, ('MolLogP', 0, 3, 0): 3.0, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0.2): 11.0, ('MolLogP', 1, 3, 0.2): 10.0, ('MolLogP', 1, 4, 0.2): 9.0, ('MolLogP', 1, 5, 0.2): 8.0, ('MolLogP', 1, 2, 0): 4.0, ('MolLogP', 1, 3, 0): 3.0, ('MolLogP', 1, 4, 0): 2.0, ('MolLogP', 1, 5, 0): 1.0, ('MolLogP', 2, 2, 0): 47.0, ('MolLogP', 2, 2, 0.2): 51.0, ('MolLogP', 2, 3, 0.2): 11.0, ('MolLogP', 2, 4, 0.2): 5.0, ('MolLogP', 2, 5, 0.2): 3.0, ('MolLogP', 2, 3, 0): 7.0, ('MolLogP', 2, 4, 0): 1.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0): 31.0, ('MolLogP', 3, 2, 0.2): 40.0, ('MolLogP', 3, 3, 0): 11.0, ('MolLogP', 3, 3, 0.2): 20.0, ('MolLogP', 3, 4, 0.2): 14.0, ('MolLogP', 3, 5, 0.2): 9.0, ('MolLogP', 3, 4, 0): 5.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0): 52.0, ('MolLogP', 4, 2, 0.2): 53.0, ('MolLogP', 4, 3, 0): 6.0, ('MolLogP', 4, 3, 0.2): 7.0, ('MolLogP', 4, 4, 0): 2.0, ('MolLogP', 4, 4, 0.2): 3.0, ('MolLogP', 4, 5, 0): 1.0, ('MolLogP', 4, 5, 0.2): 2.0, ('MolLogP', 5, 2, 0.2): 4.0, ('MolLogP', 5, 3, 0.2): 4.0, ('MolLogP', 5, 4, 0.2): 4.0, ('MolLogP', 5, 5, 0.2): 4.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 2, 0.2): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 3, 0.2): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 4, 0.2): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0): 5.0, ('MolLogP', 7, 2, 0.2): 12.0, ('MolLogP', 7, 3, 0.2): 9.0, ('MolLogP', 7, 4, 0.2): 8.0, ('MolLogP', 7, 5, 0.2): 7.0, ('MolLogP', 7, 3, 0): 2.0, ('MolLogP', 7, 4, 0): 1.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0.2): 27.0, ('MolLogP', 8, 3, 0.2): 23.0, ('MolLogP', 8, 4, 0.2): 17.0, ('MolLogP', 8, 5, 0.2): 14.0, ('MolLogP', 8, 2, 0): 15.0, ('MolLogP', 8, 3, 0): 11.0, ('MolLogP', 8, 4, 0): 5.0, ('MolLogP', 8, 5, 0): 2.0, ('MolLogP', 9, 2, 0.2): 20.0, ('MolLogP', 9, 3, 0.2): 16.0, ('MolLogP', 9, 4, 0.2): 13.0, ('MolLogP', 9, 5, 0.2): 9.0, ('MolLogP', 9, 2, 0): 12.0, ('MolLogP', 9, 3, 0): 8.0, ('MolLogP', 9, 4, 0): 5.0, ('MolLogP', 9, 5, 0): 1.0, ('TPSA', 0, 2, 0.2): 25.0, ('TPSA', 0, 3, 0.2): 23.0, ('TPSA', 0, 4, 0.2): 18.0, ('TPSA', 0, 5, 0.2): 16.0, ('TPSA', 0, 2, 0): 13.0, ('TPSA', 0, 3, 0): 11.0, ('TPSA', 0, 4, 0): 6.0, ('TPSA', 0, 5, 0): 4.0, ('TPSA', 1, 2, 0.2): 22.0, ('TPSA', 1, 3, 0.2): 21.0, ('TPSA', 1, 4, 0.2): 17.0, ('TPSA', 1, 5, 0.2): 15.0, ('TPSA', 1, 2, 0): 9.0, ('TPSA', 1, 3, 0): 8.0, ('TPSA', 1, 4, 0): 4.0, ('TPSA', 1, 5, 0): 2.0, ('TPSA', 2, 2, 0): 45.0, ('TPSA', 2, 2, 0.2): 46.0, ('TPSA', 2, 3, 0): 5.0, ('TPSA', 2, 3, 0.2): 6.0, ('TPSA', 2, 4, 0): 3.0, ('TPSA', 2, 4, 0.2): 4.0, ('TPSA', 2, 5, 0.2): 1.0, ('TPSA', 2, 5, 0): 0.0, ('TPSA', 3, 2, 0): 36.0, ('TPSA', 3, 2, 0.2): 44.0, ('TPSA', 3, 3, 0): 16.0, ('TPSA', 3, 3, 0.2): 24.0, ('TPSA', 3, 4, 0): 5.0, ('TPSA', 3, 4, 0.2): 13.0, ('TPSA', 3, 5, 0.2): 8.0, ('TPSA', 3, 5, 0): 0.0, ('TPSA', 4, 2, 0): 56.0, ('TPSA', 4, 2, 0.2): 56.0, ('TPSA', 4, 3, 0): 10.0, ('TPSA', 4, 3, 0.2): 10.0, ('TPSA', 4, 4, 0): 3.0, ('TPSA', 4, 4, 0.2): 3.0, ('TPSA', 4, 5, 0): 0.0, ('TPSA', 4, 5, 0.2): 0.0, ('TPSA', 5, 2, 0): 1.0, ('TPSA', 5, 2, 0.2): 5.0, ('TPSA', 5, 3, 0): 1.0, ('TPSA', 5, 3, 0.2): 5.0, ('TPSA', 5, 4, 0): 1.0, ('TPSA', 5, 4, 0.2): 5.0, ('TPSA', 5, 5, 0): 1.0, ('TPSA', 5, 5, 0.2): 5.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 2, 0.2): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 3, 0.2): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 4, 0.2): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 6, 5, 0.2): 0.0, ('TPSA', 7, 2, 0): 7.0, ('TPSA', 7, 2, 0.2): 18.0, ('TPSA', 7, 3, 0): 4.0, ('TPSA', 7, 3, 0.2): 15.0, ('TPSA', 7, 4, 0): 2.0, ('TPSA', 7, 4, 0.2): 13.0, ('TPSA', 7, 5, 0): 2.0, ('TPSA', 7, 5, 0.2): 13.0, ('TPSA', 8, 2, 0): 16.0, ('TPSA', 8, 2, 0.2): 28.0, ('TPSA', 8, 3, 0.2): 24.0, ('TPSA', 8, 4, 0.2): 19.0, ('TPSA', 8, 5, 0.2): 13.0, ('TPSA', 8, 3, 0): 12.0, ('TPSA', 8, 4, 0): 7.0, ('TPSA', 8, 5, 0): 1.0, ('TPSA', 9, 2, 0): 11.0, ('TPSA', 9, 2, 0.2): 20.0, ('TPSA', 9, 3, 0): 7.0, ('TPSA', 9, 3, 0.2): 16.0, ('TPSA', 9, 4, 0.2): 13.0, ('TPSA', 9, 5, 0.2): 9.0, ('TPSA', 9, 4, 0): 4.0, ('TPSA', 9, 5, 0): 0.0, ('HeavyAtomCount', 0, 2, 0.2): 18.0, ('HeavyAtomCount', 0, 3, 0.2): 16.0, ('HeavyAtomCount', 0, 4, 0.2): 12.0, ('HeavyAtomCount', 0, 5, 0.2): 9.0, ('HeavyAtomCount', 0, 2, 0): 10.0, ('HeavyAtomCount', 0, 3, 0): 8.0, ('HeavyAtomCount', 0, 4, 0): 4.0, ('HeavyAtomCount', 0, 5, 0): 1.0, ('HeavyAtomCount', 1, 2, 0.2): 20.0, ('HeavyAtomCount', 1, 3, 0.2): 19.0, ('HeavyAtomCount', 1, 4, 0.2): 16.0, ('HeavyAtomCount', 1, 5, 0.2): 12.0, ('HeavyAtomCount', 1, 2, 0): 9.0, ('HeavyAtomCount', 1, 3, 0): 8.0, ('HeavyAtomCount', 1, 4, 0): 5.0, ('HeavyAtomCount', 1, 5, 0): 1.0, ('HeavyAtomCount', 2, 2, 0): 50.0, ('HeavyAtomCount', 2, 2, 0.2): 53.0, ('HeavyAtomCount', 2, 3, 0): 10.0, ('HeavyAtomCount', 2, 3, 0.2): 13.0, ('HeavyAtomCount', 2, 4, 0): 3.0, ('HeavyAtomCount', 2, 4, 0.2): 6.0, ('HeavyAtomCount', 2, 5, 0.2): 2.0, ('HeavyAtomCount', 2, 5, 0): 0.0, ('HeavyAtomCount', 3, 2, 0): 40.0, ('HeavyAtomCount', 3, 2, 0.2): 46.0, ('HeavyAtomCount', 3, 3, 0): 20.0, ('HeavyAtomCount', 3, 3, 0.2): 26.0, ('HeavyAtomCount', 3, 4, 0): 8.0, ('HeavyAtomCount', 3, 4, 0.2): 14.0, ('HeavyAtomCount', 3, 5, 0.2): 7.0, ('HeavyAtomCount', 3, 5, 0): 1.0, ('HeavyAtomCount', 4, 2, 0): 48.0, ('HeavyAtomCount', 4, 2, 0.2): 50.0, ('HeavyAtomCount', 4, 3, 0.2): 4.0, ('HeavyAtomCount', 4, 4, 0.2): 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('qed', 6, 4, 0): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 7, 2, 0.2): 15.0, ('qed', 7, 3, 0.2): 12.0, ('qed', 7, 4, 0.2): 10.0, ('qed', 7, 5, 0.2): 10.0, ('qed', 7, 2, 0): 7.0, ('qed', 7, 3, 0): 4.0, ('qed', 7, 4, 0): 2.0, ('qed', 7, 5, 0): 2.0, ('qed', 8, 2, 0): 11.0, ('qed', 8, 2, 0.2): 23.0, ('qed', 8, 3, 0.2): 19.0, ('qed', 8, 4, 0.2): 15.0, ('qed', 8, 5, 0.2): 14.0, ('qed', 8, 3, 0): 7.0, ('qed', 8, 4, 0): 3.0, ('qed', 8, 5, 0): 2.0, ('qed', 9, 2, 0.2): 19.0, ('qed', 9, 3, 0.2): 15.0, ('qed', 9, 4, 0.2): 12.0, ('qed', 9, 5, 0.2): 9.0, ('qed', 9, 2, 0): 12.0, ('qed', 9, 3, 0): 8.0, ('qed', 9, 4, 0): 5.0, ('qed', 9, 5, 0): 2.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 62.0 & 52.0 & 56.0 & 50.0 & 50.0 & 50.0\\
+result 2 0.20 & 77.0 & 53.0 & 56.0 & 53.0 & 52.0 & 51.0\\
+result 3 0.00 & 40.0 & 11.0 & 16.0 & 20.0 & 14.0 & 11.0\\
+result 3 0.20 & 73.0 & 23.0 & 24.0 & 26.0 & 23.0 & 22.0\\
+result 4 0.00 & 32.0 & 5.0 & 7.0 & 8.0 & 6.0 & 5.0\\
+result 4 0.20 & 65.0 & 17.0 & 19.0 & 19.0 & 17.0 & 20.0\\
+result 5 0.00 & 17.0 & 2.0 & 4.0 & 1.0 & 2.0 & 2.0\\
+result 5 0.20 & 50.0 & 14.0 & 16.0 & 15.0 & 13.0 & 19.0\\
+end
+Fri Aug 26 10:08:29 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b32c5064c723dca6ca12b62009bf19a821f8ff1e7f5d641fb03ce9af11e7acc5
+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..9ff6f0d6fcd866140578a8bb064ccaaa23d7e9d1
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
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+23,10,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,11,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,12,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,13,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,14,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,15,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,16,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,17,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
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+45,0,CC(C)=CCCC(C)=CCOc1ccccc1NC(=O)CCCCCNC(=O)OCc1ccccc1
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+46,2,Cc1cc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)no1
+46,3,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
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+46,11,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,12,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,13,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccccc2)CC1
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+46,18,CCC(C(=O)O)c1ccc(NC(=O)C2CCN(C)CC2)cc1
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+47,0,NC(=O)CCSCC(CC(=O)c1ccccc1F)C(=O)O
+47,1,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,2,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,3,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,4,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,5,NC(CC(=O)O)C(=O)CCc1ccccc1F
+47,6,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,7,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,8,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
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+57,16,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+57,17,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+57,18,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+57,19,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+57,20,O=S(=O)(Cc1ccccc1)Cc1ncccc1-n1cccn1
+58,0,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,1,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,2,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,3,COC(=O)C=CC(=O)c1ccc2c(c1O)OCO2
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=Cc1c(O)cc(O)c(C(=O)c2c(O)cc(O)cc2O)c1O
+58,16,COC(=O)C=Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O
+58,17,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+58,18,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+58,19,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+58,20,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+59,0,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,1,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,2,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,3,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,4,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,5,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,6,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1cc2cccnc2cc1N1CCN(C(C)=O)CC1
+59,15,COc1cc2ncccc2cc1N1CCN(C(C)=O)CC1
+59,16,COc1cc2ncccc2cc1N1CCN(C(C)=O)CC1
+59,17,COc1ccccc1-n1cnc(C(N)=O)n1
+59,18,COc1ccccc1-n1cnc(C(N)=O)n1
+59,19,COc1ccc2[nH]c(C(C)O)nc2c1-n1cncn1
+59,20,COc1ccccc1N(C)c1nc(C)cc(O)n1
+60,0,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,1,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,2,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,3,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,4,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,5,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,6,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,7,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccccc1)NN=Cc1ccccn1
+60,18,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+60,19,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+60,20,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+61,0,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1ccc(F)cc1
+61,1,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,2,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,3,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,4,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,5,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccc(F)cc12)C1CCC(O)CC1
+61,6,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccc(F)cc12)C1CCC(O)CC1
+61,7,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC2CCCC2)c1
+61,8,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC2CCCC2)c1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,12,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,13,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,14,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,15,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,16,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2nc(C(F)(F)F)c3c2CCCC3)c1
+61,17,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2nc(C(F)(F)F)c3c2CCCC3)c1
+61,18,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,19,O=C(NCC1CCCCC1)c1cccc(C(=O)NC2CCc3cc(OCCN4CCCCC4)ccc32)n1
+61,20,O=C(NC1CCC(NC(=O)c2cccc(C(=O)NCC3CCCCC3)n2)C1)c1cccc(F)c1
+62,0,O=C(NCCS(=O)(=O)N1CCc2cc(F)ccc2C1)Nc1ccc(F)cc1
+62,1,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,2,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,3,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,4,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,5,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,6,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,7,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,13,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,14,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,15,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,16,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,17,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,18,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,19,O=C(NCc1ccccc1)N1CCC2(CC1)C(O)CC2OCc1ccccc1
+62,20,O=C(NCc1ccccc1)N1CCC2(CC1)C(O)CC2OCc1ccccc1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,13,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,16,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,17,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,1,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,2,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,3,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,4,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,5,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,6,CCCCC(=O)NC(Cc1ccccc1C)C(=O)O
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3Cl)C2)cc1
+66,1,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3Cl)C2)cc1
+66,2,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3Cl)C2)cc1
+66,3,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,4,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)c(C)c1
+66,18,CCOc1ccc(Nc2nc(C(C)C)nc3cc4c(c(NCCN(C)C)c23)CCCC4)cc1
+66,19,CCOc1ccc(Nc2nc(C(C)C)nc3cc(Nc4ccnc(NCCN(C)C)n4)ccc23)cc1
+66,20,CCOc1ccc(Nc2nc(C(C)C)nc3cc(Nc4ccnc(NCCN(C)C)n4)ccc23)cc1
+67,0,COC(=O)CCNC(=S)NCc1ccco1
+67,1,COC(=O)CCNC(=S)NCc1ccco1
+67,2,COC(=O)CCNC(=S)NCc1ccco1
+67,3,COC(=O)CCNC(=S)NCc1ccco1
+67,4,COC(=O)CCNC(=S)NCC1CCCO1
+67,5,COC(=O)CCNC(=S)NCC1CCCO1
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(N)=NCC1CCOC1
+67,17,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,18,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,19,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,20,COCC(C)NCCN(C(C)C)C1CCCCC1
+68,0,CCC(Cc1cccc(Cl)c1)NC(=O)CN1CCN(Cc2ccc(OCC3CC3(F)F)cc2)CC1
+68,1,CCC(Cc1cccc(Cl)c1)NC(=O)C1CCN(CCOc2ccc(NC(=O)CCCCC3CCSS3)cc2)CC1
+68,2,CCC(Cc1cccc(Cl)c1)NC(=O)C1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
+68,3,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCOc1ccc(Cl)cc1Cl)n2CC1CCC(N)CC1
+68,4,CCC(CC)C(=O)Nc1nc2cc(-c3cccnc3Oc3cccc(CN4CCN(C)CC4)c3)ccc2[nH]1
+68,5,CCC(CC)C(=O)Nc1nc2cc(-c3cccnc3Oc3cccc(NC(=O)CCCCCCC(=O)O)c3)ccc2[nH]1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,20,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+69,0,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccc(Cl)cc1
+69,1,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccc(Cl)cc1
+69,2,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccc(Cl)cc1
+69,3,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccccc1
+69,4,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccccc1
+69,5,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+69,6,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCCC3)c(NCCN3CCCC3)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCCC3)c(NCCN3CCCC3)c2)c(=O)c1=O
+69,20,O=C(NCCN1CCOCC1)c1ccc2nc(NC(=O)c3nccs3)sc2c1
+70,0,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,1,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,2,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,3,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,4,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,5,COc1ccccc1NCP(=O)(O)O
+70,6,COc1ccccc1NCP(=O)(O)O
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,9,COc1ccccc1NC(=S)NC1CCOCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,17,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,18,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,19,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,20,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+71,0,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,1,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,2,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,3,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,15,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,17,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,18,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,19,Cn1cc(-c2ccccc2)cc1-c1ccccc1
+71,20,Cn1cc(-c2ccccc2)cc1-c1ccccc1
+72,0,O=C(Oc1ccccc1Cl)c1ccco1
+72,1,O=C(Oc1ccccc1Cl)c1ccco1
+72,2,O=C(Oc1ccccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(O)c1ccccc1Br
+72,13,O=C(O)c1ccccc1Br
+72,14,O=C(O)c1ccccc1Br
+72,15,O=C(O)c1ccccc1Br
+72,16,O=C(O)c1ccccc1Br
+72,17,O=C(O)c1ccccc1Br
+72,18,O=C(O)c1ccccc1Br
+72,19,O=C(c1ccco1)N1CCOCC1
+72,20,O=C(c1ccccc1)N1CCOCC1
+73,0,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,1,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,2,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,3,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,4,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,5,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,6,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(C)NCC(C)NC(=O)c1cnccn1
+73,13,CC(C)NCC(C)NC(=O)c1cnccn1
+73,14,CC(C)NCC(C)NC(=O)c1cnccn1
+73,15,CC(C)NCC(C)NC(=O)c1ccnn1C
+73,16,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,17,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,18,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,19,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,20,CCC(CNC)NC(=O)c1cnn(C(C)C)c1
+74,0,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,1,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,2,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,3,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,4,CN1CCN(C(=O)Cc2csc3cc(Br)ccc23)CC1
+74,5,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,6,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,7,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,8,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,13,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,14,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,15,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,16,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,17,CN1CCN(Cc2cc3ccccc3s2)C(C(=O)N2CCC(C(N)=O)CC2)C1
+74,18,CN1CCN(Cc2cccc3ccccc23)C2(CCN(C(=O)c3cccn3C)CC2)C1=O
+74,19,CN1CCN(C(=O)NC2CCC(N3CCCC3)CC2)C(Cc2ccccc2)C1=O
+74,20,CN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1csc3ccccc13)CC2
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,16,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,17,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,18,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,19,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,20,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+76,0,CNC(CCC1SCCCS1)c1ccccc1
+76,1,O=C(C=Cc1cc(Cl)c(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,2,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,3,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,4,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,5,O=C(C=Cc1c(F)cccc1-c1ccccc1)c1ccccc1
+76,6,O=C(C=Cc1c(F)cccc1-c1ccccc1)c1ccccc1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(Cc1ccccc1)NCCc1ccccc1
+77,0,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,1,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,2,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,3,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,13,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,14,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,15,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,16,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,17,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,18,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,19,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+77,20,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+78,0,CC(C)(C)NC(=O)COc1ccc(F)c(Cl)c1
+78,1,CC(C)(C)NC(=O)COc1ccc(F)c(Cl)c1
+78,2,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC1C(NC(=O)C(C)(C)C)CCC2(CCCC(C)(C)C2)C1(C)C
+78,17,CC1C(NC(=O)C(C)(C)C)CCC2(CCCC(C)(C)C2)C1(C)C
+78,18,CC1C(NC(=O)C(C)(C)C)CCC2(CCCC(C)(C)C2)C1(C)C
+78,19,CC1CC2(CCCC(C)(C)C2)C2C(C)(C(=O)O)CCCC2(C)C1NC(=O)C(C)(C)C
+78,20,CC1CC2(CCCC(C)(C)C2)C2CCC(C)(C)CC2(C)C1NC(=O)C(C)(C)C
+79,0,Cc1cc(C(=O)C=Cc2ccccc2)c(C)o1
+79,1,Cc1cc(C(=O)C=Cc2ccccc2)c(C)o1
+79,2,CCOC(=O)C1=CC(c2ccccc2)C(C#N)C(=O)O1
+79,3,CCOC(=O)C1=CC(c2ccccc2)C(C#N)C(=O)O1
+79,4,CCOC(=O)C1=CC(c2ccccc2)C(C#N)C(=O)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,15,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,16,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,17,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,18,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,19,CC(C)(C)n1ccc(C(=O)c2ccccc2)c1
+79,20,CC(C)(C)n1ccc(C(=O)c2ccccc2)c1
+80,0,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,1,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,2,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,3,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,4,COc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1OC
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,16,COc1ccc(O)c(C(=O)C=Cc2cccs2)c1
+80,17,COc1ccc(O)c(C(=O)C=Cc2cccs2)c1
+80,18,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+80,19,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+80,20,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+81,0,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,2,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,3,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,4,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,8,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,9,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,16,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,17,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC(C)C)cc3)c2n1
+81,18,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC(C)C)cc3)c2n1
+81,19,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC4CCNCC4)cc3)c2n1
+81,20,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC4CCNCC4)cc3)c2n1
+82,0,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,4,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,Cc1nonc1CC(=O)NC1CC1
+83,1,Cc1nonc1CC(=O)NC1CC1
+83,2,Cc1nonc1CC(=O)NC1CC1
+83,3,Cc1nonc1CC(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)NC1CC1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1N(C)C
+83,13,CCN(CC)Cc1nccnc1N(C)C
+83,14,CCN(CC)Cc1nccnc1N(C)C
+83,15,CCN(CC)Cc1nccnc1N(C)C
+83,16,CCN(CC)Cc1nccnc1N(C)C
+83,17,CCN(CC)Cc1nccnc1N(C)C
+83,18,CCN(CC)Cc1nccnc1N(C)C
+83,19,CCN(CC)Cc1nccnc1N(C)C
+83,20,C=CCN(Cc1cnccn1)C(=O)c1ccsc1
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,15,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,16,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,17,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,18,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,19,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,20,CCNC(=O)Oc1cc(C)c(C)cc1C
+85,0,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCC(O)C12)c1ccco1
+85,1,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCC(O)C12)c1ccco1
+85,2,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCCC12)c1ccc(Br)o1
+85,3,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCCC12)c1ccc(Br)o1
+85,4,O=C(OC1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2-n2c(Cl)nnc21)c1ccco1
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,13,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,15,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,17,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,18,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,19,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc3ccccc3c21
+85,20,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc3ccccc3c21
+86,0,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,1,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,2,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,3,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,4,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,5,COc1ccccc1S(=O)(=O)N1CCCC1c1ccc(C)c(O)c1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1C(c2ccccc2)C=CC(C)(C)C1c1ccccc1
+86,17,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,18,COc1ccc2c(cc(C(=O)O)c(=O)n2C)c1Sc1ccc(C(=O)O)cc1
+86,19,COc1ccc2c(cc(C(=O)O)c(=O)n2C)c1Sc1ccc(C(=O)O)cc1
+86,20,COc1ccc2c(c1Sc1ccc(C(=O)O)cc1)C(C)=CC(C)(C)N2
+87,0,COc1cccc(NC(=S)NN=CCC(=O)c2ccc(Cl)cc2)c1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,14,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,15,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,16,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,17,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,18,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,19,O=C(NCc1ccccc1)C(=Cc1cccc2ccccc12)NC(=O)c1cccs1
+87,20,O=C(Cn1c(=O)[nH]c2ccccc21)NN=CC(O)c1ccccc1
+88,0,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
+88,1,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
+88,2,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,3,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,4,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,5,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,6,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,7,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,8,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,9,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,13,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(-c2noc(C3(c4ccc(Cl)cc4)CC3)n2)c1
+88,14,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(-c2noc(C(c3ccccc3)c3ccc(Cl)cc3)n2)c1
+88,15,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)OCCCc2c[nH]cn2)c1
+88,16,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,17,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,18,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,19,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,20,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+89,0,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,16,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,17,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,18,O=C1N(Cc2ccccc2)C(=S)NC1(c1ccccc1)c1ccccc1
+89,19,O=C1N(Cc2ccccc2)C(=S)NC1(c1ccccc1)c1ccccc1
+89,20,O=C1N(Cc2ccccc2)C(=S)NC1(c1ccccc1)c1ccccc1
+90,0,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,1,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,2,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,3,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,4,COc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
+90,5,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
+90,6,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,7,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,12,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,13,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,14,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,15,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,16,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,17,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,18,COc1ccc(OC(C)C(=O)O)cc1OC
+90,19,COc1ccc(OC(C)C(=O)O)c2c1[nH]c1ccccc12
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..05eaebbea50f217aab82c4c2dbcca4507f09309b
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_1.csv
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+35,1,O=C(C=Cc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1)NO
+35,2,O=C(Cc1ccccc1Br)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
+35,3,O=C(Cc1ccccc1Br)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
+35,4,O=C(Cc1ccccc1Br)NCCN1CCN(Cc2ccc3ccccc3c2)CC1
+35,5,O=C(Cc1ccccc1Nc1ncnc2c(C(F)(F)F)cccc12)NCc1cccs1
+35,6,O=C(Cc1ccccc1Nc1ncnc2c(C(F)(F)F)cccc12)NCc1cccs1
+35,7,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,8,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
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+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
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+39,19,C=CCN(c1ccc(C(F)(F)F)cc1OC)S(C)(=O)=O
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+40,12,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,13,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,14,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,15,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,16,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,17,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,18,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,19,CCCCN1C(=O)N(c2ccccc2)C2(CCN(Cc3ccccc3)CC2)C1=O
+40,20,CCCCN1C(=O)N(c2ccccc2)C2(CCN(Cc3ccccc3)CC2)C1=O
+41,0,Cc1nc(C(=O)O)cc(C(=O)O)c1OCCCCCCCC(=O)O
+41,1,Cc1nc(C(=O)O)cc(C(=O)O)c1OCCCCCCCC(=O)O
+41,2,CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCCCCC(=O)C(O)C(C)C)C1C
+41,3,CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCCCCC(=O)C(O)C(C)C)C1C
+41,4,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)CCC(=O)O
+41,5,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)CCC(=O)O
+41,6,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,7,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,15,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
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+42,1,CSc1c(Cl)ncnc1NCc1ccco1
+42,2,CSc1c(Cl)ncnc1NCc1ccco1
+42,3,CSc1c(Cl)ncnc1NCc1ccco1
+42,4,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,13,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,14,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,15,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,16,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,17,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,18,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,19,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,20,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+43,0,CNC(c1ccccc1)P(=O)(O)O
+43,1,CNC(c1ccccc1)P(=O)(O)O
+43,2,CNC(c1ccccc1)P(=O)(O)O
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+43,4,O=C(Nc1ccccc1)C1CCCN1
+43,5,O=C(Nc1ccccc1)C1CCCN1
+43,6,O=C(Nc1ccccc1)C1CCCN1
+43,7,O=C(Nc1ccccc1)C1CCCN1
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+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)N1CCCC1
+43,18,O=C(Nc1ccccc1)N1CCCC1
+43,19,O=C(Nc1ccccc1)N1CCCC1
+43,20,O=C(Nc1ccccc1)N1CCCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1O
+44,1,O=C(NCCc1ccccc1)c1ccccc1O
+44,2,O=C(NCCc1ccccc1)c1ccccc1O
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
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+66,2,CCNc1ncc(CN2CCC(Oc3ccccc3C(C)NC(C)=O)C2)cn1
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+66,4,CCNc1ncc(CN2CCC(Oc3ccccc3C(C)NC(C)=O)C2)cn1
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+66,6,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,7,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
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+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,18,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+66,19,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+66,20,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(N)=NCC1CCOC1
+67,17,COC(=O)CCNC(N)=NCC1CCOC1
+67,18,COC(=O)CCNC(N)=NCC1CCOC1
+67,19,COC(=O)CCNC(N)=NCC1CCOC1
+67,20,COC(C)CNCC(O)COc1ccccc1
+68,0,CCC(CC)c1cc(OCCN2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c2cc(-c3ccc(OC)cc3)ccc2n1
+68,1,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,2,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,3,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
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+68,5,CCC(CC)c1cccc(NC(=O)NCc2cccc(OCc3ccc(C(F)(F)F)cn3)c2)n1
+68,6,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,8,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,13,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,14,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,15,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,16,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,17,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,18,CCC(CC)C(=O)NC1CCCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)C1=O
+68,19,CCC(CC)C(=O)N1CCN(c2cccc(CNc3ccc(C(=O)NCCN(C)C)cn3)c2)CC1
+68,20,CCC(C)C(CN1CCN(Cc2cccc(Cl)c2)CC1)NC(=O)CNS(=O)(=O)c1ccc(-c2ccc3ccccc3n2)cc1
+69,0,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,1,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,2,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,3,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,4,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,5,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,6,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,7,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,13,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,14,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,15,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,16,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,17,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,18,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,19,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,20,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+70,0,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,1,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,2,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,3,CNC(=O)Oc1cccc2ccccc12
+70,4,CNC(=O)Oc1cccc2ccccc12
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,14,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,15,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,16,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,17,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,18,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,19,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+70,20,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+71,0,Cn1c(-c2ccc(Cl)cc2)nc(Nc2ccccc2)c1-c1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)nc(Nc2ccccc2)c1-c1ccccc1
+71,2,Cn1cc(-c2ccc(Cl)cc2)nc1N
+71,3,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,4,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,5,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,6,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,1,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,2,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,3,O=C(c1ccco1)N1CCOCC1
+72,4,O=C(c1ccco1)N1CCOCC1
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,17,O=C(O)c1ccccc1Br
+72,18,N#CC(=O)N1CCOCC1
+72,19,N#CC(=O)N1CCOCC1
+72,20,N#CC(=O)N1CCOCC1
+73,0,CC(CNCC(F)(F)F)(OC(=O)NC1CCCCC12CCCCC2)C1CCCCC12CCCCC2
+73,1,CC(CNCC(F)(F)F)(OC(=O)NC1CCCCC12CCCCC2)C1CCCCC12CCCCC2
+73,2,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
+73,3,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
+73,4,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
+73,5,CC(CNC(C)(C)C)OC(=O)NC1CCCC1
+73,6,CC(CNC(C)(C)C)OC(=O)NC1CCCC1
+73,7,CC(CNC(C)(C)C)OC(=O)NC1CCCC1
+73,8,CC(CNC(C)(C)C)NC(=O)OCC1Cc2ccccc2C1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)c1cnccn1
+73,13,CCC(NCC(N)C(C)C)c1cnccn1
+73,14,CCC(NCC(N)C(C)C)c1cnccn1
+73,15,CCC(NCC(N)C(C)C)c1cnccn1
+73,16,CCC(NCC(N)C(C)C)c1cnccn1
+73,17,CCC(NCC(N)C(C)C)c1cnccn1
+73,18,CCC(NCC(N)C(C)C)c1cnccn1
+73,19,CCC(NC(C)CNC(=O)c1cnccn1)c1cnn(C)c1
+73,20,CCC(NC(C)CNC(=O)c1cnccn1)c1cnn(C)c1
+74,0,CN1CC(C)(C)N(CCCNc2c3c(nc4ccccc24)CCCC3)C(=O)C1(C)C
+74,1,CN1CC(C)(C)N(CCCNc2c3c(nc4ccccc24)CCCC3)C(=O)C1(C)C
+74,2,CN1CCN(CCC2=CS(=O)(=O)c3ccccc32)C2(CCN(C3CCOCC3)CC2)C1=O
+74,3,CN1CCN(CCC2=CS(=O)(=O)c3ccccc32)C2(CCN(C3CCOCC3)CC2)C1=O
+74,4,CN1CCN(CCC2=CS(=O)(=O)c3ccccc32)C2(CCN(C3CCOCC3)CC2)C1=O
+74,5,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)C2(CCNCC2)C1=O
+74,6,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,7,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,15,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,16,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,17,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,18,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,19,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,20,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,16,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,17,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,18,COC(=O)Nc1nc2c(F)cccc2s1
+75,19,COC(=O)Nc1nc2c(F)cccc2s1
+75,20,COC(=O)Nc1nc2c(F)cccc2s1
+76,0,C[N+](C)(C)CCCC(=O)O
+76,1,C[N+](C)(C)CCCC(=O)O
+76,2,C[N+](C)(C)CCCC(=O)Nc1ccccc1
+76,3,C[N+](C)(C)CCCCN
+76,4,C[N+](C)(C)CCCCN
+76,5,C[N+](C)(C)CCCCN
+76,6,C[N+](C)(C)CCCCN
+76,7,C[N+](C)(C)CCCCN
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(NCCc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,14,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,15,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,16,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,17,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,18,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,19,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,20,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+78,0,CC(C)(CC(=O)NC1CCC(O)(O)CC1)c1ccc(F)cc1
+78,1,CC(C)(CC(=O)NC1CCC(O)(O)CC1)c1ccc(F)cc1
+78,2,CC(C)(CC(=O)NC1CCC(F)(F)CC1)c1ccc(O)cc1
+78,3,CC(C)(CC(=O)NC1CCC(F)(F)CC1)c1ccc(O)cc1
+78,4,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1O
+78,5,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,6,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,7,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,8,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,14,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,15,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,16,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,17,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,18,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,19,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,20,CC(C)(C)OC(=O)NCc1c[nH]nc1-c1ccc(F)cc1
+79,0,CC=C(C)Cc1csc2ccccc12
+79,1,CC=C(C)Cc1cc2ccccc2s1
+79,2,CC=C(C)Cc1cc2ccccc2s1
+79,3,CC=C(C)CC1=Nc2ccccc2CC1
+79,4,CC=C(C)C(=O)c1c2c(nc3ccccc13)CCCC2
+79,5,CC=C(C)C(=O)c1cc2ccccc2s1
+79,6,CC=C(C)C(=O)c1cc2ccccc2s1
+79,7,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,15,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,16,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,17,CCOC(=O)c1sc(Cc2ccccc2)nc1C
+79,18,CCOC(=O)C(Cc1ccccc1)c1cc2ccccc2s1
+79,19,CCOC(=O)c1nnc2ccnn2c1Cc1ccccc1
+79,20,CCOC(=O)c1nnc2ccnn2c1Cc1ccccc1
+80,0,COc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2C)cc1OC
+80,1,COc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2C)cc1OC
+80,2,COc1ccc(NC(=O)CC(=O)NCc2ccco2)cc1OC
+80,3,COc1ccc(NC(=O)CC(=O)Nc2nnc(C)s2)cc1OC
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,15,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,16,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,17,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,18,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,19,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,20,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+81,0,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N3CCOCC3)nc12
+81,1,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N3CCOCC3)nc12
+81,2,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N3CCOCC3)nc12
+81,3,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,4,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,5,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,6,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,7,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,8,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(OC(C)C)cc3)nc(N)nc12
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,15,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,16,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,18,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,19,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,20,COCCN1CCN(C(=O)c2ccc(Nc3ncc4ccccc4n3)cc2)CC1
+82,0,Fc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,1,c1ccc(-c2ccc(OCCn3ccnc3)cc2)cc1
+82,2,c1ccc(-c2ccc(OCCn3ccnc3)cc2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,20,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+83,0,NCCCN=C(S)Nc1cccc(Cl)n1
+83,1,NCCCN=C(S)Nc1cccc(Cl)n1
+83,2,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,3,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,4,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,5,CC=CC(=O)CN(C)c1nn[nH]n1
+83,6,CC=CC(=O)CN(C)c1nn[nH]n1
+83,7,CC=CC(=O)CN(C)c1nn[nH]n1
+83,8,CC=CC(=O)CN1CCN(c2ncccn2)CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,13,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,14,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,15,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,16,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,17,CC(C)CN1C(C)(C)CCS1(=O)=O
+83,18,CC(C)CN1C(C)(C)CCS1(=O)=O
+83,19,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+83,20,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,18,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,19,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,20,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+85,0,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,1,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,2,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,3,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,4,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,5,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,14,COC1CCC2(CCN(Cc3ccc(C)o3)CC2)OC1
+85,15,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,16,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,17,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,18,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,19,COC1COCC2(CCC(=O)N(Cc3ccc4ccccc4n3)C2)C1
+85,20,COC1COCC2(CCCN(Cc3ccc4ccccc4n3)C2)C1
+86,0,CN1c2ccc(O)cc2C2C=CCC2C1c1ccc(O)c(O)c1
+86,1,CN1c2ccc(O)cc2CCC1c1ccc(O)c(C(=O)O)c1
+86,2,CN1c2ccc(O)cc2CCC1c1ccc(O)c(C(=O)O)c1
+86,3,CN1Cc2ccccc2C(c2ccc(O)c(C(=O)O)c2)C1
+86,4,CN1Cc2ccccc2C(c2ccc(O)c(C(=O)O)c2)C1
+86,5,CN1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2C(C(=O)O)C1
+86,6,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,7,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,C=CCN(CC=C)C(=O)C(c1ccccc1)c1ccc(OC)cc1
+87,1,COc1cc([N+](=O)[O-])cc(C=NNC(=O)C(N)CC(=O)O)c1OC
+87,2,COc1cc([N+](=O)[O-])cc(C=NNC(=S)NCC(=O)O)c1OC
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,17,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,18,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,19,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,20,COc1ccc(NC(=S)NN=CCCc2ccccc2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..62556c25679e56f63896f5bb182db199dfe543cc
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_2.csv
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+34,4,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,5,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+34,15,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+34,17,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+35,2,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,3,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,4,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,5,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,6,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
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+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,15,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,16,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,17,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,18,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,19,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,20,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+40,0,CCCNC(=O)c1ccc(Sc2ccccc2)c(OC)c1
+40,1,CCCNC(=O)c1ccc(Sc2ccccc2)c(OC)c1
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+40,13,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,14,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,15,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,16,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,17,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,18,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,19,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,20,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+41,0,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,1,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,2,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,3,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,4,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,5,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,6,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,7,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,17,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,18,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,19,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,20,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+42,0,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,1,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,2,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,3,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,4,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,14,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,15,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,16,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,17,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,18,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,19,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,20,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+43,0,O=C(Nc1ccccc1)c1nnc[nH]1
+43,1,O=C(Nc1ccccc1)c1nnc[nH]1
+43,2,O=C(Nc1ccccc1)c1nnc[nH]1
+43,3,O=C(Nc1ccccc1)c1nnc[nH]1
+43,4,O=C(Nc1ccccc1)c1nnc[nH]1
+43,5,O=C(Nc1ccccc1)c1nnc[nH]1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)c1nnc[nH]1
+43,18,O=C(Nc1ccccc1)c1nnc[nH]1
+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)c1nnc[nH]1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,1,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,2,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,3,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,4,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,5,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,6,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,13,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,14,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,15,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,16,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,17,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,18,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,19,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,20,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+46,0,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,1,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,2,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,3,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,4,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,5,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,6,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,7,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,8,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,9,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,12,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,13,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,14,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,15,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,16,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,17,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,18,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,19,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,20,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+47,0,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,1,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,2,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,3,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,4,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,5,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,6,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,7,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,13,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,14,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,15,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,16,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,17,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,18,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,19,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,20,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+48,0,OCCC(c1ccccc1)c1ccc(F)cc1
+48,1,OCCC(c1ccccc1)c1ccc(F)cc1
+48,2,OCCC(c1ccccc1)c1ccc(F)cc1
+48,3,OCCC(c1ccccc1)c1ccc(F)cc1
+48,4,OCCC(c1ccccc1)c1ccc(F)cc1
+48,5,OCCC(c1ccccc1)c1ccc(F)cc1
+48,6,OCCC(c1ccccc1)c1ccc(F)cc1
+48,7,OCCC(c1ccccc1)c1ccc(F)cc1
+48,8,OCCC(c1ccccc1)c1ccc(F)cc1
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccc(F)cc1
+48,14,OCCC(c1ccccc1)c1ccc(F)cc1
+48,15,OCCC(c1ccccc1)c1ccc(F)cc1
+48,16,OCCC(c1ccccc1)c1ccc(F)cc1
+48,17,OCCC(c1ccccc1)c1ccc(F)cc1
+48,18,OCCC(c1ccccc1)c1ccc(F)cc1
+48,19,OCCC(c1ccccc1)c1ccc(F)cc1
+48,20,OCCC(c1ccccc1)c1ccc(F)cc1
+49,0,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,1,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,2,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,3,CC(N)C(=O)NCCOc1ccc(CNc2ccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)cc2)cc1
+49,4,CC(N)C(=O)NCCOc1ccc(CNc2ccc(C#N)c3ccccc23)cc1
+49,5,CC(N)C(=O)NCCOc1ccc(CNc2ccc(C#N)c3ccccc23)cc1
+49,6,CC(N)C(=O)NCCOc1ccc(CNc2ccc(C#N)c3ccccc23)cc1
+49,7,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,8,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,12,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,13,CC(O)C(N)CNCC=Cc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,14,CC(O)C(N)CNCC=Cc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,15,CC(O)C(N)CNCC=Cc1ccc(Cn2ccc(OCc3ccc(C(F)(F)F)cc3)cc2=O)cc1
+49,16,CC(O)C(N)CNCC=Cc1ccc(Cn2ccc(OCc3ccc(C(F)(F)F)cc3)cc2=O)cc1
+49,17,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,18,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,19,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,20,CC(O)C(N)CNCC=Cc1ccc(C=Cc2ccc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)cc2)cc1
+50,0,CNCC(O)C(N)C(=O)O
+50,1,CNCC(O)C(N)C(=O)O
+50,2,CNCC(O)C(N)C(=O)O
+50,3,CNCC(O)C(N)C(=O)O
+50,4,CNCC(O)C(N)C(=O)O
+50,5,CNCC(O)C(N)C(=O)O
+50,6,CNCC(O)C(N)C(=O)O
+50,7,CNCC(O)C(N)C(=O)O
+50,8,CNCC(O)C(N)C(=O)O
+50,9,CNCC(O)C(N)C(=O)O
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC(O)C(N)C(=O)O
+50,12,CNCC(O)CN1CCOCC1
+50,13,CNCC(O)CN1CCOCC1
+50,14,CNCC(O)CN1CCOCC1
+50,15,CNCC1(O)CCC(N)C1(C)Cl
+50,16,CNCC1(O)CCC(N)C1(C)Cl
+50,17,CNCC1(O)CCC(N)C1(C)Cl
+50,18,CNCC1(O)CCC(N)C1(C)Cl
+50,19,CNCC1(O)CCC(N)C1(C)Cl
+50,20,CNCC1(O)CCC(N)C1(C)Cl
+51,0,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,1,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,2,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,3,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,4,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,5,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,6,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,7,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,8,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,12,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,13,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,14,CC(=O)NCCC(NC(C)=O)C(=O)O
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+55,4,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
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+55,7,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,8,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
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+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
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+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,17,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,18,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,19,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,20,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
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+61,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,12,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,13,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,14,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,15,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,16,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,17,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+61,18,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+61,19,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+61,20,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2N2CCOCC2)CC1
+62,0,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,1,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,2,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,3,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,4,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,5,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,6,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,19,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+62,20,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(C)(N)Cc1ccccc1
+64,1,CCC(C)C(C)(N)Cc1ccccc1
+64,2,CCC(C)C(C)(N)Cc1ccccc1
+64,3,CCC(C)C(C)(N)Cc1ccccc1
+64,4,CCC(C)C(C)(N)Cc1ccccc1
+64,5,CCC(C)C(C)(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,1,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,1,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,2,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,3,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,4,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,18,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,19,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,20,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NO
+67,19,COC(=O)CCNC(N)=NO
+67,20,COC(=O)CCNC(N)=NO
+68,0,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(OC)CC1)n2Cc1cccc(Cl)c1
+68,1,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(OC)CC1)n2Cc1cccc(Cl)c1
+68,2,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,3,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,17,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,18,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,19,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,20,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+69,0,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,1,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,2,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,3,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3nc4ccccc4s3)oc2=O)cc1
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,20,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+70,0,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,1,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,2,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,3,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,14,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,15,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,16,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,17,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,18,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,19,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,20,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,2,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,3,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,4,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,5,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,6,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,7,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,16,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,17,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,18,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,19,CC1CCC2(C(C)CNC(=O)NC(C)(C)C)CCCCC12
+73,20,CC1CCC2(C(C)CNC(=O)NCC(F)(F)F)CCCCC12
+74,0,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,1,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,2,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,3,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,4,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,5,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,6,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,7,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,15,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,16,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,17,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,18,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,19,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,20,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1F
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)Nc1ccccc1I
+75,16,CNC(=O)Nc1ccccc1I
+75,17,CNC(=O)Nc1ccccc1I
+75,18,CNC(=O)Nc1ccccc1I
+75,19,CNC(=O)Nc1ccccc1I
+75,20,CNC(=O)NC1CCS(=O)(=O)C1
+76,0,O=C(C=Cc1ccccc1)C1SCCCS1
+76,1,O=C(C=Cc1ccccc1)C1SCCCS1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+78,0,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,1,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,2,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,18,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,19,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,20,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+79,0,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,1,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,2,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,1,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,12,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,13,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,14,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,15,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,16,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,17,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,18,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,19,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,20,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,19,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,20,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+83,0,CCN(CC)Cc1nccnc1Cl
+83,1,CCN(CC)Cc1nccnc1Cl
+83,2,CCN(CC)Cc1nccnc1Cl
+83,3,CCN(CC)Cc1nccnc1Cl
+83,4,CCN(CC)Cc1nccnc1OC(C)C
+83,5,CCN(CC)Cc1nccnc1OC(C)C
+83,6,CCN(CC)Cc1nccnc1OC(C)C
+83,7,CCN(CC)Cc1nccnc1OC(C)C
+83,8,CCN(CC)Cc1nccnc1OC(C)C
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CC(=O)NC1CC1
+83,15,Cc1nonc1CC(=O)NC1CC1
+83,16,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,17,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,18,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,19,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,20,CCCc1nnc(NC(=O)c2cnccc2F)s1
+84,0,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,1,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,2,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,1,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,18,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,19,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,20,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+86,0,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,1,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,15,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,16,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,17,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,18,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,19,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,20,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,1,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,2,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,3,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,4,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,5,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,6,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,16,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,17,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,18,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,19,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,20,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+89,0,O=C1CNC(=S)N1Cc1ccccc1F
+89,1,O=C1CNC(=S)N1Cc1ccccc1F
+89,2,O=C1CNC(=S)N1Cc1ccccc1F
+89,3,O=C1CNC(=S)N1Cc1ccccc1F
+89,4,O=C1CNC(=S)N1Cc1ccccc1F
+89,5,O=C1CNC(=S)N1Cc1ccccc1F
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NCCN1CC(O)c1ccccc1Cl
+89,13,O=C1NCCN1CC(O)c1ccccc1Cl
+89,14,O=C1NCCN1CC(O)c1ccccc1Cl
+89,15,O=C1NCCN1CC(O)c1ccccc1Cl
+89,16,O=C1NCCN1CC(O)c1ccccc1Cl
+89,17,O=C1NCCN1CC(O)c1ccccc1Cl
+89,18,O=C1NCCN1CC(O)c1ccccc1Cl
+89,19,O=C1NCCN1CC(O)c1ccccc1Cl
+89,20,O=C1NCCN1CC(O)c1ccccc1Cl
+90,0,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,1,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,2,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,3,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,4,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,5,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,6,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,7,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,8,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,13,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,14,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,15,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,16,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,17,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,18,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,19,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,20,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+91,0,CS(=O)(=O)CC#Cc1ccc(F)c(OC(CO)C(O)CO)c1
+91,1,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,2,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,3,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,4,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,5,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,6,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,7,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,14,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,15,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,16,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,17,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,18,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,19,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,20,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+92,0,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,1,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,2,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,3,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,4,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,5,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,15,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,16,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,17,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,18,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,19,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,20,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+93,0,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,1,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,2,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,3,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,4,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,5,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1a7f0bc946ccea8ac22d928a38bcca19dd4021fc
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_3.csv
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+37,9,COc1cccc(C(C)(C)c2csc(-c3ccc(Cl)cc3)c2)c1
+37,10,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
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+37,19,COc1cccc(C(C)(C)C)c1OC(=O)c1ccsc1
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+38,16,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,17,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,18,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
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+38,20,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+39,0,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,1,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,2,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,3,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,4,C=CCN1CCCC1Oc1ccc(C)c(C)c1
+39,5,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,6,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCNc1ccc(OC(C)(C)C)cc1
+39,15,C=CCNc1ccc(OC(C)(C)C)cc1
+39,16,C=CCNc1ccc(OC(C)(C)C)cc1
+39,17,C=CCNc1ccc(OC(C)(C)C)cc1
+39,18,C=CCNc1ccc(OC(C)(C)C)cc1
+39,19,C=CCNc1ccc(OC(C)(C)C)cc1
+39,20,C=CCNc1ccc(OC(C)(C)C)cc1
+40,0,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,1,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,2,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,3,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,4,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,5,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,6,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,7,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,8,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,9,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
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+41,1,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+42,1,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,2,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,3,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,4,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,14,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
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+42,16,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,17,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,18,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,19,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,20,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+43,0,O=C(Nc1ncccn1)c1ccccc1
+43,1,O=C(Nc1ccccc1)C1CCCN1
+43,2,O=C(Nc1ccccc1)C1CCCN1
+43,3,O=C(Nc1ccccc1)C1CCCN1
+43,4,O=C(Nc1ccccc1)C1CCCN1
+43,5,O=C(Nc1ccccc1)C1CCCN1
+43,6,O=C(Nc1ccccc1)C1CCCN1
+43,7,O=C(Nc1ccccc1)C1CCCN1
+43,8,O=C(Nc1ccccc1)C1CCCN1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)N1CCC1
+43,15,O=C(Nc1ccccc1)N1CCC1
+43,16,O=C(Nc1ccccc1)N1CCC1
+43,17,O=C(Nc1ccccc1)N1CCC1
+43,18,O=C(Nc1ccccc1)N1CCC1
+43,19,O=C(Nc1ccccc1)N1CCC1
+43,20,O=C(Nc1ccccc1)N1CCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,1,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,2,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,3,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,4,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,5,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,6,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,13,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,14,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
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+45,18,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,19,CC(C)=CCCC(C)=CCNCC1OC(=O)N(c2cnn(Cc3ccccc3)c2)C1Cc1ccccc1
+45,20,CC(C)=CCCC(C)=CCNCC1OC(=O)N(c2cnn(Cc3ccccc3)c2)C1Cc1ccccc1
+46,0,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccccn2)CC1
+46,1,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccccn2)CC1
+46,2,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,3,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,4,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,5,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,6,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,7,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,8,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,12,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,13,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,14,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,15,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,16,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,17,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,18,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,19,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,20,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+47,0,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,1,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,2,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,3,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,4,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,5,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,6,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,7,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,13,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,14,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,15,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,16,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,17,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,18,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,19,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
+47,20,CN(CCCc1ccccc1)C(=O)C(C)(C)C[S+]([O-])c1ccccc1
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+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,16,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,17,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,18,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,19,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1O
+58,20,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1O
+59,0,COc1ccccc1N1CCN(C(c2ccccc2)c2ccccn2)CC1
+59,1,COc1ccccc1N1CCN(C(c2ccccc2)c2ccccn2)CC1
+59,2,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,3,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,4,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,5,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,6,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1ccccc1N1CCN(C(C)=O)CC1
+59,15,COc1ccccc1N1CCN(C(C)=O)CC1
+59,16,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,17,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,18,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,19,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,20,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+60,0,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,19,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,20,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+61,0,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,1,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,2,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,3,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,4,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,5,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,6,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,7,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,8,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,9,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,13,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,14,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,15,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,16,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1nccc2ccccc12
+61,17,O=C(O)c1cn(-c2nc(CCNC(=O)c3c(F)cccc3F)cs2)nc1Nc1ccc(F)cc1
+61,18,O=C(O)c1cn(-c2nc(CCNC(=O)c3c(F)cccc3F)cs2)nc1Nc1ccc(F)cc1
+61,19,O=C(O)c1cn(-c2nc(CCNC(=O)c3c(F)cccc3F)cs2)nc1Nc1ccc(F)cc1
+61,20,O=C(O)c1cn(-c2nc(CCNC(=O)c3c(F)cccc3F)cs2)nc1Nc1ccc(F)cc1
+62,0,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(OC(F)(F)F)cc1
+62,1,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(OC(F)(F)F)cc1
+62,2,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(OC(F)(F)F)cc1
+62,3,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+62,4,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+62,5,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+62,6,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+62,7,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,14,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,15,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,16,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,17,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,18,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,19,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,20,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+63,0,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,20,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(C)(N)Cc1ccccc1
+64,18,CCC(C)C(C)(N)Cc1ccccc1
+64,19,CCC(C)C(C)(N)Cc1ccccc1
+64,20,CCC(C)C(C)(N)Cc1ccccc1
+65,0,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,1,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc2nc(NCC(O)Cn3nc(C)nc3C)sc2c1
+66,1,CCOc1ccc2nc(NCC(O)Cn3nc(C)nc3C)sc2c1
+66,2,CCOc1ccc2nc(NCC(O)Cn3nc(C)nc3C)sc2c1
+66,3,CCOc1ccc2nc(NCC(O)Cn3nc(C)nc3C)sc2c1
+66,4,CCOc1ccc2nc(NCC(O)Cn3nc(C)nc3C)sc2c1
+66,5,CCOc1ccc2nc(NCC(C)N3c4ccccc4CC3CO)sc2c1
+66,6,CCOc1ccc2nc(NCC(C)N3c4ccccc4CC3CO)sc2c1
+66,7,CCOc1ccc2nc(NCC(C)N3c4ccccc4CC3CO)sc2c1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2cc(C3CC3)nc(NCCNC(=O)c3ccccc3C)n2)cc1
+66,13,CCOc1ccc(Nc2cc(C3CC3)nc(NCCNC(=O)c3ccccc3C)n2)cc1
+66,14,CCOc1ccc(Nc2cc(C3CC3)nc(NCCNC(=O)c3ccccc3C)n2)cc1
+66,15,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,16,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,17,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,18,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,19,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,20,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NCC1CCOC1
+67,19,COC(=O)CCNC(N)=NCC1CCOC1
+67,20,COC(=O)CCNC(N)=NCC1CCOC1
+68,0,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,1,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,2,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,3,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,4,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,5,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,17,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CNCCc4ccc(Cl)cc4)o3)[nH]c2c1
+68,18,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CNCCc4ccc(Cl)cc4)o3)[nH]c2c1
+68,19,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CNCCc4ccc(Cl)cc4)o3)[nH]c2c1
+68,20,CCC(CC)c1cccc(N2CCN(CCNC(=O)c3cc(Cl)ccc3NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
+69,0,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,1,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,2,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,3,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,4,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,5,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,6,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,7,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cnc(N5CCOCC5)nc43)cc2s1
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+69,19,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+69,20,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+70,0,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,1,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,2,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,3,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NCP(=O)(O)O)c1OC
+70,13,COc1cccc(NCP(=O)(O)O)c1OC
+70,14,COc1ccccc1NCP(=O)(O)O
+70,15,COc1ccccc1NCP(=O)(O)O
+70,16,COc1ccccc1NCP(=O)(O)O
+70,17,COc1ccccc1NCP(=O)(O)O
+70,18,COc1ccccc1NCP(=O)(O)O
+70,19,COc1ccccc1NCP(=O)(O)O
+70,20,COc1ccccc1NCP(=O)(O)O
+71,0,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,1,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,2,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,3,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,2,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,3,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,4,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,5,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,16,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,17,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,18,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,19,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,20,CC(CNC(C)(C)C)NC(=O)C1CCC1
+74,0,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,1,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,2,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,3,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,4,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,5,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,6,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,7,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,13,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,14,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,15,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,16,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,17,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,18,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1Cc1ccccc1
+74,19,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1Cc1ccccc1
+74,20,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1Cc1ccccc1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)NC1CCS(=O)(=O)C1
+75,16,CNC(=O)NC1CCS(=O)(=O)C1
+75,17,CNC(=O)NC1CCS(=O)(=O)C1
+75,18,CNC(=O)NC1CCS(=O)(=O)C1
+75,19,CNC(=O)NC1CCS(=O)(=O)C1
+75,20,CNC(=O)NC1CCS(=O)(=O)C1
+76,0,O=C(C=Cc1ccccc1)Cc1nc2ccccc2s1
+76,1,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,2,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,4,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=c1nc(Cc2ccccc2)ss1
+76,19,O=c1nc(Cc2ccccc2)ss1
+76,20,O=c1nc(Cc2ccccc2)ss1
+77,0,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,1,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,2,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,3,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccsc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(Br)s1
+78,0,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,1,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,2,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,3,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,4,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,20,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+79,0,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,1,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,2,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,3,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,4,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,5,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,6,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,7,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+79,19,CCOC(=O)c1c[nH]c(Cc2ccccc2)nc1=O
+79,20,CCOC(=O)c1c[nH]c(Cc2ccccc2)nc1=O
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,1,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(N(C)C)cc2)c2ccccc12
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+81,18,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+81,19,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+81,20,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,20,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+83,0,CCCC(=O)Nc1nc2ccccc2nc1C(F)(F)F
+83,1,CCCC(=O)NCC(c1cccnc1)N1CCOCC1
+83,2,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,3,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,4,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,5,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,6,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nsnc1Oc1ccccn1
+83,13,CCN(CC)Cc1nsnc1O
+83,14,CCN(CC)Cc1nsnc1O
+83,15,CCN(CC)Cc1nsnc1O
+83,16,CCN(CC)Cc1nsnc1O
+83,17,CCN(CC)Cc1nsnc1O
+83,18,CCN(CC)Cc1nsnc1O
+83,19,CCN(CC)Cc1nsnc1O
+83,20,CCN(CC)Cc1nsnc1O
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CC(CO)c2c1cc(Cl)c1ccccc21
+85,1,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CC(CO)c2c1cc(Cl)c1ccccc21
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,15,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,16,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,17,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,18,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,19,COc1ccc(-c2cc(O)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1OC
+85,20,COc1ccc(-c2cc(O)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1OC
+86,0,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,1,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,16,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,17,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,18,COc1ccccc1S(=O)(=O)N1C(C#N)C(c2ccc(-c3ccccc3)cc2)C1CO
+86,19,COc1ccccc1S(=O)(=O)N1C(C#N)C(c2ccc(-c3ccccc3)cc2)C1CO
+86,20,COc1ccccc1S(=O)(=O)N1C(C#N)C(c2ccc(-c3ccccc3)cc2)C1CO
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccn2)c1
+88,1,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,2,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,3,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,4,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,5,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,6,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,16,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,17,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,18,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,19,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,20,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+89,0,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,16,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,17,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,18,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,19,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,20,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+90,0,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,1,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,2,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,3,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,4,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,5,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,6,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,7,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,13,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,14,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,15,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,16,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,17,COc1ccc(OC(C)C(=O)O)cc1OC
+90,18,COc1ccc(OC(C)C(=O)O)cc1OC
+90,19,COc1ccc(OC(C)C(=O)O)cc1OC
+90,20,COc1ccc(OC(C)C(=O)O)cc1OC
+91,0,O=P(O)(O)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)c3nonc23)cc1
+91,1,O=P(O)(O)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)c3nonc23)cc1
+91,2,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,3,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)Cc3ccccc32)cc1
+91,4,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)Cc3cc(O)c(O)cc32)cc1
+91,5,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)Cc3cc(O)c(O)cc32)cc1
+91,6,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,7,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..201477b4009f5d0e984f10f5b769f114c2a7876c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_4.csv
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+42,1,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,2,O=[N+]([O-])c1cccnc1NCc1ccco1
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+42,18,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,19,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,20,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+43,0,O=C(Nc1ccccc1)c1nnc[nH]1
+43,1,O=C(Nc1ccccc1)c1nnc[nH]1
+43,2,O=C(Nc1ccccc1)c1nnc[nH]1
+43,3,O=C(Nc1ccccc1)c1nnc[nH]1
+43,4,O=C(Nc1ccccc1)c1nnc[nH]1
+43,5,O=C(Nc1ccccc1)c1nnc[nH]1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)c1nnc[nH]1
+43,18,O=C(Nc1ccccc1)c1nnc[nH]1
+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)N1CCCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
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+45,2,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,3,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,4,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,5,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,6,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,13,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,14,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,15,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,16,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+56,14,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,15,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,16,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,17,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,18,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,19,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,20,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
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+57,1,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,2,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,3,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,4,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,5,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,15,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,16,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,17,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,18,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,19,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,20,O=C(CCc1cccc(F)c1)Nc1ccccn1
+58,0,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,1,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,2,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,3,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,17,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,18,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,19,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,20,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+59,0,COc1ccccc1N1CCN(C(C)=O)CC1
+59,1,COc1ccccc1N1CCN(C(C)=O)CC1
+59,2,COc1ccccc1N1CCN(C(C)=O)CC1
+59,3,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,4,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,5,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,6,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,7,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,8,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,9,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,13,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,14,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,15,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,16,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,17,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,18,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,19,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,20,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+60,0,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,19,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,20,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+61,0,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,1,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,2,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,3,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,4,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,12,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,13,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,14,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,15,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,16,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,17,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,18,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,19,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,20,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+62,0,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,1,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,2,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,3,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,4,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,5,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,19,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,20,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,20,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+64,0,CCC(C)C(C)NCc1ccccc1
+64,1,CCC(C)C(C)NCc1ccccc1
+64,2,CCC(C)C(C)NCc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,1,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,1,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,2,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,3,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,4,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,18,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,19,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,20,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NO
+67,19,COC(=O)CCNC(N)=NO
+67,20,COC(=O)CCNC(N)=NO
+68,0,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,1,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,2,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,3,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,4,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,20,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+69,0,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,1,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,2,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,20,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+70,0,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,1,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,2,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,3,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,4,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,5,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,6,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,7,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,8,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,17,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,18,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,19,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,20,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(O)c1ccccc1Br
+72,1,O=C(O)c1ccccc1Br
+72,2,O=C(O)c1ccccc1Br
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(=O)O)C(=O)O
+73,1,CCC(NCC(N)C(=O)O)C(=O)O
+73,2,CCC(NCC(N)C(=O)O)C(=O)O
+73,3,CCC(NCC(N)C(=O)O)c1cnccn1
+73,4,CCC(NCC(N)C(=O)O)c1cnccn1
+73,5,CCC(NCC(N)C(=O)O)c1cnccn1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,16,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,17,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,18,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,19,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,20,CC(CNC(C)(C)C)NC(=O)C1CCC1
+74,0,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,1,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,2,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,3,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,4,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,5,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,15,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,16,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,17,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,18,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,19,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,20,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=C(C=Cc1ccccc1)C1SCCCS1
+76,1,O=C(C=Cc1ccccc1)C1SCCCS1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+78,0,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,1,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,2,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,3,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,4,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,20,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+79,0,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,1,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,2,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,1,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,6,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,7,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,8,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,12,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,13,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,14,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,15,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,16,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,17,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,18,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,19,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,20,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,CCN(CC)Cc1nccnc1OC(C)C
+83,1,CCN(CC)Cc1nccnc1OC(C)C
+83,2,CCN(CC)Cc1nccnc1OC(C)C
+83,3,CCN(CC)Cc1nccnc1OC(C)C
+83,4,CCN(CC)Cc1nccnc1OC(C)C
+83,5,CCN(CC)Cc1nccnc1OC(C)C
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CC(=O)NC1CC1
+83,15,Cc1nonc1CC(=O)NC1CC1
+83,16,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,17,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,18,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,19,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,20,CCCc1nnc(NC(=O)c2cnccc2F)s1
+84,0,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,1,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,2,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,1,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,2,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,3,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,4,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,18,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,19,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,20,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+86,0,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,1,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,2,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,3,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,4,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,1,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,2,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,3,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,4,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,5,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,6,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1848fc4b823fc88cdf2b9a5ec70e51c4a2300050
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_5.csv
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+11,3,FC(F)(F)c1ccccc1-c1csnn1
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+12,2,O=C(Cc1ccccc1)c1ccccc1Cl
+12,3,O=C(Cc1ccccc1)c1ccccc1Cl
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+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+12,13,O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
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+12,15,O=C(O)CC(=O)Nc1ccccc1[N+](=O)[O-]
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+14,0,NCCCC1CCCN1
+14,1,NCCCC1CCCN1
+14,2,NCCCC1CCCN1
+14,3,CN1CCCC1CCCl
+14,4,CNC(=O)CCC1CCCN1
+14,5,CNC(=O)Cc1cccc2nsnc12
+14,6,CN(CCc1cccc2ccccc12)C1CCNC1
+14,7,CN(CCc1cccc2ccccc12)C1CCNC1
+14,8,CN(CCc1cccc2ccccc12)[NH2+][O-]
+14,9,CN(C)CCCN1CCCCCCC1
+14,10,CN(C)CCCn1sc2ccccc2c1=O
+14,11,CN(C)CCCn1sc2ccccc2c1=O
+14,12,CN(C)CCCn1sc2ccccc2c1=O
+14,13,CN(C)CCCn1sc2ccccc2c1=O
+14,14,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
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+15,1,O=C(CCc1ccccc1)NCCc1nc2ccccc2[nH]1
+15,2,O=C(CCc1ccccc1)NCCc1nc2ccccc2[nH]1
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+16,1,Fc1c(Cl)cccc1-c1cc(-c2cccnc2)[nH]n1
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+16,9,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,10,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,11,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,12,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,13,CCOc1ccccc1C(=O)n1nccc1Oc1c(F)cccc1F
+16,14,CCOc1cc2cnn(-c3nc(C)cs3)c2cc1OCC
+16,15,CCOC(=O)c1ccccc1-n1nc(OC)c(OC)c1C=O
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+17,1,CN(CCCCCCCCCCCC[N+](C)(C)C)Cc1ccccc1
+17,2,CN(C)CCCCCCCCCCc1ccc(F)cc1
+17,3,CN(C)CCCCCCCCCCc1ccc(F)cc1
+17,4,CN(C)CCCCCCCCCCc1ccc(F)cc1
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+17,7,CN(C)CCCCCCCCCCNC(=O)c1ccc(Cl)cc1
+17,8,CN(C)CCCCCCCCCCNC(=O)c1ccc(Cl)cc1
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+17,16,CN(C)CCCCCCC(=O)NCCc1cc(O)c(O)cc1O
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+18,1,O=c1[nH]c2ccc(I)cc2nc1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
+18,2,O=c1c(Cc2ccc(I)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc2c(c1)OCO2
+18,3,O=c1c(Cc2ccc(I)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc2c(c1)OCO2
+18,4,O=c1cc(-c2ccc(-c3ccc(-c4cc5c[nH]ccc-5n4)cc3)cc2)nc2sccn12
+18,5,O=c1sc2ccccc2n1Cc1cc(-c2ccc(-c3cc(=O)n4ccsc4n3)cc2)ccc1F
+18,6,O=C1NC(=O)C(c2ccc(-c3ccc(I)cc3F)c(F)c2)=C1CN1CCN(c2ccc(F)cc2)CC1
+18,7,O=C1NC(=O)C(c2ccc(-c3ccc(I)cc3F)c(F)c2)=C1NCCS(=O)(=O)O
+18,8,O=C1NC(=O)C(c2ccc(-c3ccc(I)cc3F)c(F)c2)=C1NCCS(=O)(=O)O
+18,9,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2CCCC2)c(F)c1
+18,10,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,11,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
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+19,1,COc1cncc(-c2cnc3ccc(N4CCCCC4)nn23)c1
+19,2,COc1ncc(-c2cnc3ccc(N4CCCCC4)nn23)cc1Cl
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+19,4,COc1ncc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc1Cl
+19,5,COc1cc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cnc1OC
+19,6,COc1ncc(C(=O)N2CCN(C3CCc4ccccc4C3)CC2)cc1Cl
+19,7,COc1ncc(C(=O)N2CCN(C3CCCCC3O)CC2)cc1Cl
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+19,9,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
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+19,13,COc1cc(OC)c(S(=O)(=O)NC2CCCN(C(=O)c3ccco3)C2)cc1Cl
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+19,20,COc1cc(OC)c(NC(=O)NS(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl
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+20,1,O=C1C=C2CCCCCC2c2cc3ccccc3nc21
+20,2,O=C1C=C2CCCCCC2c2cc3ccccc3nc21
+20,3,O=C1C=CCc2cc3cc(Cl)ccc3nc21
+20,4,O=C1C=CCc2cc3cc(Cl)ccc3nc21
+20,5,O=C1C=CCc2cc3cc(Cl)ccc3nc21
+20,6,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,7,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,8,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,9,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,10,O=C1C=CC(=O)c2cc(Cl)ccc21
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+20,12,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
+20,13,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
+20,14,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
+20,15,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
+20,16,O=C(NC1OC(CO)C(O)C(O)C1O)c1ccc(Cl)cc1
+20,17,O=C(NC1OC(CO)C(O)C(O)C1O)Oc1ccc(Cl)cc1
+20,18,O=C(NC1CC(=O)c2cc(Cl)ccc2O1)Oc1ccc(Cl)cc1
+20,19,O=C(NC1Cc2cc(O)c(O)cc2C(=O)O1)Oc1ccc(Cl)cc1
+20,20,O=C(NC1Cc2cc(O)c(O)cc2C(=O)O1)Oc1ccc(Cl)cc1
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+21,1,Nc1nc(C#CCCc2ccccc2)c2cc(-c3ccccc3)ccc2n1
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+21,4,NC(=O)c1cccc(-c2cc3ccccc3c(Cc3c[nH]cn3)c2O)c1
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+32,4,O=[N+]([O-])c1ccccc1Sc1nncs1
+32,5,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC1
+32,6,O=[N+]([O-])c1ccccc1OCc1ccsc1
+32,7,O=[N+]([O-])c1ccccc1OC(F)F
+32,8,O=[N+]([O-])c1ccccc1OC(F)F
+32,9,O=[N+]([O-])c1ccccc1OC(F)F
+32,10,O=[N+]([O-])c1ccccc1OC(F)F
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+32,13,CN(C)C(=O)Oc1cccc2nonc12
+32,14,CN(C)C(=O)OC(c1cccs1)P(=O)(O)O
+32,15,CN(C)C(=O)OC(=C(Br)Br)c1cccs1
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+32,17,CN(C)C(=O)OCN1CNC(=O)C1=O
+32,18,CN(C)C(=O)OCN1CNC(=O)C1=O
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+33,1,Cc1cnc2c(C(N)=O)cncc2c1
+33,2,Cc1cnc2c(C(N)=O)c(O)ncc2c1
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+33,4,Cc1cnc2ccnc(OC(C)C)c2c1
+33,5,Cc1cnc2ccnc(OC(C)C)c2c1
+33,6,Cc1cnc2ccnc(OC(C)C)c2c1
+33,7,Cc1cnc2ccnc(OC(C)C)c2c1
+33,8,Cc1cnc2ccnc(OC(C)C)c2c1
+33,9,Cc1cnc2ccnc(OC(C)C(=O)O)c2c1
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+33,11,Cc1ncccc1OC(=O)N(C)c1c(F)cccc1F
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+34,0,NS(=O)(=O)c1ccc(CCCCC2CC3CCC(=O)C3C2C(=O)NO)nc1
+34,1,NS(=O)(=O)c1ccc(CCCCC2CC3CCC(=O)C3C2C(=O)NO)nc1
+34,2,NS(=O)(=O)c1ccc(CCCCC2CC3CCC(=O)C3C2C(=O)NO)nc1
+34,3,NS(=O)(=O)c1ccc(CCCCCn2ccc3ncccc3c2=O)nc1
+34,4,CN(C(=O)CCCC1C2CCC(C2)C1(C)C)C1CCC(CCN2CCN(c3ccccn3)CC2)CC1
+34,5,CN(C)C(=O)c1ccc(CC2CCC(CS(=O)(=O)N3CCSCC3)C2C(=O)O)nc1
+34,6,CN(C)C(=O)C1CCCC1Cc1nnc(C2CCCN(C(=O)C3CCCC3)C2)o1
+34,7,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCCN1CCN(c2ccccn2)CC1
+34,8,CN(C)C(=O)C1C2C=CC3(CCC4CCCCC4C23)C1C(=O)NCCCCN1CCN(c2ccccn2)CC1
+34,9,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,10,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,11,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)CSCC(=O)NCCCn1ccc2ccc(F)cc2c1=O
+34,13,CN(C)C(=O)COCC12CCC(C1)C(C(=O)NCCCN1CCN(c3ccccn3)CC1)C2(C)C
+34,14,CN(C)C(=O)COCC12CCC(C1)C(C(=O)NCCN1CCN(c3ccccn3)CC1)C2(C)C
+34,15,CN(C)C(=O)COC(=O)CCCNC(=O)C1CCCN(C(=O)C2CC2)C1
+34,16,CN(C)C(=O)COC(=O)CCN1CCN(C(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)C(CC2CCCC2)C1
+34,17,CN(C)C(=O)COC(=O)CCNC(=O)C1CCCN(CC2CC2)C1
+34,18,CN(C)C(=O)COC(=O)CNC(=O)C1C2C=CC3(C(=O)CCCC23)C1C(=O)Nc1ccc(Br)cn1
+34,19,CN(C)C(=O)COC(=O)CNC(=O)C1C2C=CC3(C(=O)c4ccccc4CC23)C1C(=O)Nc1ccc(Br)cn1
+34,20,CN(C)C(=O)OCC(=O)NCCCNC(=O)C(N)CCCCNC(=O)CC1(C#N)CC1
+35,0,[O-][S+](c1ccccc1)c1cccc(CCc2nnc(CN3CCCC3)o2)c1
+35,1,[O-][S+](c1cccc(CCc2csc3ccccc23)c1)C1CCNCC1
+35,2,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCCC1
+35,3,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCCC1
+35,4,O=S(=O)(c1ccccc1CCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12
+35,5,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCOCC1
+35,6,O=C(Cc1cc2c(cc1CN1CCN(Cc3ccccc3)CC1)OCO2)NCc1cccc2ccccc12
+35,7,O=C(Cc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1)NCCC1=CCCCC1
+35,8,O=C(Cc1ccccc1-n1cnc2ccccc2c1=O)NCCCn1ccnc1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(CCn1cnc2c(CN3CCCC3)cccc2c1=O)NCc1ccc(Cl)cc1
+35,12,O=C(CCN1CCN(Cc2ccccc2Br)CC1)NCCN1CCCC1=O
+35,13,O=C(CCN1CCN(Cc2cccc(NC(=O)c3ccccc3Cl)c2)CC1)NCc1ccccc1
+35,14,O=C(CCN1CCN(Cc2cccc(NC(=O)c3ccccc3Cl)c2)CC1)NCc1ccccc1
+35,15,O=C(COC(=O)CCn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1ccccc1Cl
+35,16,O=C(O)c1ccc(Cn2c(=O)n(CCNC3CCCc4ccccc43)c(=O)c3ccccc32)cc1
+35,17,O=C(Cn1c(=O)n(Cc2ccccc2Br)c(=O)c2cccnc21)Nc1cccc(C(=O)O)c1
+35,18,O=C(Cn1c(=O)n(Cc2ccccc2Br)c(=O)c2ccccc21)Nc1cccc(C(=O)O)c1
+35,19,O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1ccccc1Cl
+35,20,O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cccc(Br)c1
+36,0,Fc1cc(Br)ccc1Cc1cccnc1
+36,1,Fc1cc(Br)ccc1Cc1cccnc1
+36,2,Fc1cc(Br)ccc1Cc1cccnc1
+36,3,Fc1cc(Br)ccc1Cc1cccnc1
+36,4,Clc1cc(-c2csnn2)ccc1Br
+36,5,Clc1cc(-c2csnn2)ccc1Br
+36,6,Fc1cc(Br)ccc1-c1csnn1
+36,7,NCc1ccc(CCl)cc1
+36,8,Cc1ccc(-c2nnsc2Cl)cc1Cl
+36,9,Cc1ccc(-c2nnsc2Cl)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(C=CC#N)cc1F
+36,12,Cc1ccc(C=CC(=O)O)c(Cl)c1
+36,13,Cc1ccc(C=C2CC2=O)c(F)c1
+36,14,Cc1ccc(C=C(Br)C#N)c(F)c1
+36,15,Cc1ccc(C(=O)OCCCl)c(F)c1
+36,16,Cc1ccc(C(=O)OCC#N)cc1Cl
+36,17,Cc1ccc(C(=O)NC2CC2)c(F)c1
+36,18,Cc1ccc(C(=O)NC2CC2)c(O)c1
+36,19,CC(COc1ccc(Cl)cc1Cl)NC=O
+36,20,CC(C)CNC(=O)Oc1ccc(Cl)cc1Cl
+37,0,Clc1cccc(-c2ccc(-c3cccnc3)cc2-c2ccccc2)c1
+37,1,Clc1cccc(-c2ccc(-c3cccnc3)cc2-c2ccccc2)c1
+37,2,Oc1cccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cccs2)c1
+37,3,Oc1cccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cccs2)c1
+37,4,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
+37,5,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
+37,6,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
+37,7,COc1cccc(C(c2ccc(Cl)cc2)(c2cccs2)C(C#N)C#N)c1
+37,8,COc1cccc(C(C)(C)c2csc(-c3ccccc3)c2)c1
+37,9,COc1cccc(C(C)(C)c2csc(-c3ccc(Cl)cc3)c2)c1
+37,10,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,11,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,12,COc1ccccc1C(C)(C)c1csc(C(=O)O)c1
+37,13,COc1ccccc1C(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)oc1C
+37,14,COC(=O)c1cccc(C(C)S(=O)(=O)c2ccc(Cl)cc2)c1
+37,15,COC(=O)c1ccccc1C(C)Oc1ccc(Cl)cc1
+37,16,COC(=O)CC(Sc1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1
+37,17,COC(=O)CC(Oc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
+37,18,COC(=O)CC(OC(C)=O)c1ccc([N+](=O)[O-])c(OC)c1
+37,19,COC(=O)COc1cc(C(=O)OC)ccc1[N+](=O)[O-]
+37,20,COC(=O)COc1cc(C(=O)OC)ccc1[N+](=O)[O-]
+38,0,COc1cccc(C2=NC(Cc3ccccc3)C(=O)NC2=O)c1
+38,1,COc1ccccc1C1=NC(Cc2ccccc2)C(=O)NC1=O
+38,2,COc1ccc2ccccc2c1-c1nc2ccccc2[nH]c1=O
+38,3,COc1ccc2ccccc2c1-c1nc2ccccc2[nH]c1=O
+38,4,COc1ccccc1C1N=C(C)c2c(n[nH]c2-c2ccccc2)C1C#N
+38,5,COc1ccccc1CSc1nc(C)c2c(C)n(-c3ccccc3)nc2n1
+38,6,COc1ccccc1CSc1nc(C)c2c(C)n(-c3ccccc3)nc2n1
+38,7,COc1cc2c(cc1CS(=O)(=O)CCN)CCC1C2CCC2(C)C(=O)CCC12
+38,8,COc1c(C)c(O)c(C2C(C=O)=C(O)C(=O)N2Cc2ccccc2)c(O)c1C
+38,9,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,11,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,13,COCC(=O)NC1CCC2Cc3cnn(-c4ccccc4)c3C=C2C1C
+38,14,COCC(=O)NC12C(=O)N(Cc3ccccc3)C(=O)N(C)C1C(O)C1(CCCN1)CC2C
+38,15,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,16,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,17,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,18,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,19,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,20,COCCN(CCOC)C(=O)Cn1ccc(=O)[nH]c1=O
+39,0,c1ccc(-c2ccc(C3CC3)cc2)cc1
+39,1,c1ccc(-c2ccc(C3CC3)cc2)cc1
+39,2,Fc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
+39,3,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,4,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,5,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,6,Fc1ccc(COc2ccc(-c3ccccc3)cc2)cc1
+39,7,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,8,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,9,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,13,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,14,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,15,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,16,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,17,C=CCOc1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1
+39,18,C=CCOc1ccc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)cc1
+39,19,C=CCOc1ccc(NC(=O)NC(C)c2ccc(OC)cc2)cc1
+39,20,C=CCOC(=O)NC(NC(C)=O)(C(=O)OCC)C(F)(F)F
+40,0,CCCc1nc2ccccc2[nH]1
+40,1,CCCc1nc2ccccc2[nH]1
+40,2,CCCc1nc2ccccc2[nH]1
+40,3,CCCC1=NC(Sc2ccccc2)C(=O)N1Cc1ccccc1
+40,4,CCCC1=NC(Sc2ccccc2)C(=O)N1Cc1ccccc1
+40,5,CCCc1nc2cc(O)ccc2n1Cc1ccccc1
+40,6,CCCc1nc2cc(O)ccc2n1Cc1ccccc1
+40,7,CCCCn1c(=O)c2ccccc2n2c(S)nnc12
+40,8,CCCCn1c(=O)c2ccccc2n2c(S)nnc12
+40,9,CCCCn1c(=O)c2ccccc2n2c(S)nnc12
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,12,CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,13,CCCNC(=O)c1ccc(Oc2ccccc2)c(OCc2ccccc2)c1
+40,14,CCCNC(=O)c1ccc(Oc2ccccc2)c(OCc2ccccc2)c1
+40,15,CCCNC(=O)NN=Cc1ccc(O)cc1
+40,16,CCCNC(=O)NN=Cc1ccc(O)cc1
+40,17,CCCNC(=O)N(C)Cc1ccc(Oc2ccccc2)cc1
+40,18,CCCNC(=O)N(C)CCOc1ccccc1
+40,19,CCCNC(=O)N(C)CCOc1ccc(Oc2ccccc2)cc1
+40,20,CCCNC(=O)Nc1ccc(OC)c(S(=O)(=O)N(CC)c2ccccc2)c1
+41,0,Cc1nc(C(C)C)sc1CCC(=O)CCC(=O)O
+41,1,Cc1nc(C(C)C)sc1CCC(=O)CC(CC(=O)O)C(=O)O
+41,2,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,3,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,4,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,5,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,6,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,7,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCCCC(=O)O
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCCCC(=O)O
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C
+41,13,CC(=O)OC1C(C)C2(CCC(C)(C)O2)C2(C)CCCC(C)(C)C2C1(O)CCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(N)=O
+41,14,CC(=O)OC12CC3C(C)(C)C(OC(=O)C(C)CCCC(C)CCCC(C)C)CCC3(C)C3(CCC(C)(C)O3)C1(C)O2
+41,15,CC(=O)OC12CC3C(C)(C)C(OC(=O)C(C)CCCC(C)CCCC(C)C)CCC3(C)C3(CCC(C)(C)O3)C1(C)O2
+41,16,CC(=O)OC1C(C)C2(CC(OC(=O)CCC(=O)O)C(C)(C)O2)C(C)CC1(O)C(=O)C=CC(C)CCCC(C)CCCC(C)CCCC(C)C
+41,17,CC(=O)OC1CC2C(C)C(C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(OC(C)=O)C(OC(=O)CC(C)C)C2(C)C2(CO2)C1
+41,18,CC(=O)OC1C(C(C)C(=O)CCC(C)CC(=O)CC(C)C)C(C)C2CCC=C(C)C2(C)C1OC(=O)CC(C)C
+41,19,CC(=O)OC1C(O)C(C)C(C)(C)C(C)C1C(C)(O)C(=O)CCC(C)CCC=C(C)CCC=C(C)C
+41,20,CC(=O)OCOC(=O)C(C)CC(O)C(N)CC(CCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
+42,0,ON=Cc1ccc(Cl)nc1
+42,1,ON=Cc1ncc(Cl)cc1Cl
+42,2,Sc1nnc(-c2ccncc2)o1
+42,3,Sc1nnc(-c2ccncc2)o1
+42,4,Sc1nnc(-c2ccncc2)o1
+42,5,CSc1ccc(-c2cccnc2)nn1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1ccco1)c1ccncc1
+42,13,O=C(NNC(=S)Nc1cccnc1)c1ccc(Cl)cc1
+42,14,O=C(NNC(=S)Nc1cccnc1)c1ccc(Cl)cc1
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+42,16,O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)cc1
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+55,14,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(C(c3ccccc3)c3ccc(C)cc3)CC2)c1C
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+55,17,CCOC(=O)C1CN(C(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)CCN1C(C)=O
+55,18,CCOC(=O)C1CN(C(=O)c2ccc(C)c(NC(=O)c3ccc(C)s3)c2)CCN1CC
+55,19,CCOC(=O)N1CCN(C(C(=O)NCc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)CC1
+55,20,CCOC(=O)N1CCN(C(C(=O)NCc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)C(C(=O)N(C)C)C1
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+56,2,CC(C)CC1(Cc2ccccc2)N=C(c2ccc(C#N)cc2)OC1c1cccnc1
+56,3,CC(C)CC1(Cc2ccccc2)N=C(c2ccc(C#N)cc2)OC1c1cccnc1
+56,4,CC(C)(C)c1cc(C(C)(C)C)c(NCC=Cc2ccccc2)c(C(C)(C)C)c1
+56,5,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2nnc(-c3ccccc3)o2)c(C(C)(C)C)c1
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+56,14,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSCC1C(=O)NC1Cc2ccccc2C1O)C(C)(C)C
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+57,5,O=C(CCc1ccccn1)Nc1ccc2ncccc2c1
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+58,4,CN=CCC(=O)c1c(O)cc(O)cc1O
+58,5,CNC(=O)Cc1c(O)cccc1C=O
+58,6,COc1c(O)c(C=O)c2c(c1CCC(C)C)C(=O)c1ccccc1C(=O)CC2(C)C
+58,7,COc1c(O)c(C=O)c2c(c1CCC(=O)O)C(=O)CCCCC2O
+58,8,COC(=O)C=Cc1ccccc1C(=O)O
+58,9,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)COC(=O)Cc1cc(O)c(O)c([N+](=O)[O-])c1
+58,13,COC(=O)COC(=O)Cc1cc(O)c(O)c([N+](=O)[O-])c1
+58,14,COC(=O)COC(=O)Cc1cc(O)c(O)c([N+](=O)[O-])c1
+58,15,COC(=O)NCC(=O)c1cccc(O)c1O
+58,16,COC(=O)NCC(=O)C(O)(c1cccc(O)c1)c1cc(OC)c(OC)cc1OC
+58,17,COC(=O)NCC(=O)OCC(=O)c1cccc(O)c1O
+58,18,COC(=O)NCC(=O)OCC(=O)c1cccc(O)c1O
+58,19,COC(=O)NCC(=O)OCC(=O)c1cc(O)ccc1O
+58,20,COC(=O)NCC(=O)OCOC(=O)C(C)(C)C
+59,0,Oc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
+59,1,Oc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
+59,2,Oc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
+59,3,Oc1cccc(-c2n[nH]c(S)n2)c1
+59,4,Oc1cccc(-c2n[nH]c(S)n2)c1
+59,5,Oc1cccc(-n2ncnc2-c2ccc(Cl)cc2)c1
+59,6,Oc1cccc(-n2ncnc2C(F)(F)F)c1
+59,7,Oc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,8,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,9,COc1ccccc1-n1cnc(C(F)(F)F)n1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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+59,13,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,14,COc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
+59,15,COc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
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+59,17,COC(=O)Nc1ccc(NC(S)=NC(C)C)cc1
+59,18,COC(=O)Nc1ccc(NC(S)=NC(C)C)cc1
+59,19,COC(=O)NC(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
+59,20,COC(=O)NC(Nc1ccc(OC)cc1)C(Cl)(Cl)Cl
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+60,4,O=C(CCCCCCCP(=O)(O)O)NCc1ccccn1
+60,5,O=C(CCCCCCCP(=O)(O)O)NCc1ccccn1
+60,6,O=C(CCCCCCCP(=O)(O)O)NCc1ccccc1
+60,7,O=C(CCCCCCCP(=O)(O)O)NCc1ccccc1
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+60,16,COC(=O)CCCCCCCNC(=N)NC(=N)NCC(Cl)(Cl)Cl
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+60,20,COC(=O)CCCCCNC(=O)NCC(O)(P(=O)(O)O)P(=O)(O)O
+61,0,Fc1ccc(-c2cc(CCn3ccc4ccc(F)cc43)ccn2)cc1
+61,1,Cn1cc(CCC(=O)NCc2cccc(F)c2F)c2ccccc21
+61,2,Cn1cc(CCC(=O)NCc2cccc(F)c2F)c2ccccc21
+61,3,Cn1cc(CCC(=O)NC2CCCc3cc(F)ccc32)c2cc(F)ccc21
+61,4,Cn1cc(CCC(=O)NC2CCCc3cc(F)ccc32)c2cc(F)ccc21
+61,5,Cn1cc(CCC(=O)NC2CCCc3cc(F)ccc32)c2cc(F)ccc21
+61,6,CNC(=O)c1ccc(-c2cccc(C(=O)NC3CCC(Oc4ccccn4)CC3)c2)cn1
+61,7,CNC(=O)c1ccc(C(=O)NCC2CCC3C4CCC(C4)C3C2)cn1
+61,8,CNC(=O)c1ccc(C(=O)NCC2CCC3C4CCC(C4)C3C2)cn1
+61,9,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,12,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,13,O=C(NCCCn1ccc2ccc(OCC(F)(F)F)cc21)C(=O)Nc1cccc(F)c1
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+61,15,O=C(CNC(=O)c1cccc(N2CCOCC2=O)c1)NCC1CCc2ccccc2C1=O
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+61,17,O=C(CNC(=O)c1cccc(F)c1)NC1CCC(CNC(=O)c2cc(F)ccc2F)CC1
+61,18,O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+61,19,O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+61,20,O=C(CNC(=O)Nc1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+62,0,O=C1NCc2c[nH]nc2CC1Cc1ccc(F)cc1
+62,1,O=C1NCc2c[nH]nc2CC1Cc1ccc(O)cc1
+62,2,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccco1
+62,3,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccco1
+62,4,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc([N+](=O)[O-])o1
+62,5,O=C(NCc1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
+62,6,O=C(NCc1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
+62,7,O=C(NCc1cn2ccccc2n1)c1ccc(OCc2ccccc2)cc1
+62,8,O=C(NCc1ccc(F)cc1)N1CCCCC1c1nccn1Cc1ccccc1
+62,9,O=C(NCc1ccc(F)cc1)N1CCCCC1COc1ccccc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
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+62,13,O=C(NCC(=O)N1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,14,O=C(NCC(=O)N1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,15,O=C(NCC(=O)N1CCC(O)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,16,O=C(NCCOc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,17,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,18,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,19,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,20,O=C(NCCO)NC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+63,0,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,1,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,2,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,3,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,4,CCCCCCCCc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)c1ccc(O)c(Cl)c1
+63,6,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,14,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,15,CCCCCCC(=O)NC(C(=O)OC)c1ccc(Cl)cc1
+63,16,CCCCCCC(=O)NC(C(=O)OC)c1ccc(Cl)cc1
+63,17,CCCCCCC(=O)NC(C(=O)OC)c1ccc(OC)cc1
+63,18,CCCCCCC(=O)NC(C(=O)OC)c1ccc(OC)cc1
+63,19,CCCCCCC(=O)NC(=O)Nc1ccc(OC)c(OC)c1
+63,20,CCCCCCC(=O)NC(=O)Nc1ccc(OC)c(OC)c1
+64,0,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,1,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,2,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,3,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,4,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,5,CCC(CC)(Cc1ccccc1)Nc1ccccc1
+64,6,CCC(CC)(CN)Cc1ccccc1
+64,7,CCC(CC)(CN)Cc1ccccc1
+64,8,CCC(CC)C(=O)NCc1ccccc1
+64,9,CCC(C)C(C)(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)C(=O)NCc1ccccc1
+64,13,CCC(C)C(N)C(=O)NCc1ccccc1
+64,14,CCC(C)C(N)C(=O)NCc1ccccc1
+64,15,CCC(C)C(N)C(=O)NCc1ccccc1
+64,16,CCC(C)C(N)C(=O)NCc1ccccc1
+64,17,CCC(C)(C)NC(=O)NCc1ccccc1
+64,18,CC(=O)CCOC(=O)Nc1ccccc1
+64,19,CC(=O)CCOC(=O)Nc1ccccc1
+64,20,CC(=O)OCCCNC(=O)Nc1ccccc1
+65,0,Cc1ccc(CCc2cnc(C)nc2C)cc1
+65,1,CCCc1ccc(CCC(C)C)cc1
+65,2,CCCc1ccc(CCC(C)C)cc1
+65,3,CCCc1ccc(CC(C)C)cc1C(=O)O
+65,4,CCCCC(Cc1ccccc1)C(=O)c1ccccc1C
+65,5,CCCCC(Cc1ccccc1)C(=O)c1ccccc1C(F)(F)F
+65,6,CCCCC(Cc1ccccc1)C(=O)c1ccccc1O
+65,7,CCCCC(=O)NCCc1ccccc1C
+65,8,CCCCC(=O)NCCc1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,15,CCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O
+65,16,CCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O
+65,17,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
+65,18,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+65,19,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+65,20,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+66,0,c1ccc2c(CN3CCCC3c3nnc(C4CC4)o3)cccc2c1
+66,1,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,2,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,3,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,4,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,5,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,6,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,7,CCOc1ccc2nc(NCCc3c(C)nc4ncnn4c3C)sc2c1
+66,8,CCOc1ccc2nc(NCCc3c(C)nc4nc(C)nn4c3C)sc2c1
+66,9,CCOc1ccc2nc(NCCCn3nc(C)c(O)c(C)c3=O)sc2c1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,12,CCOc1ccc(NC(=S)NCCCn2ncc(N3CCN(c4ccccc4OC)CC3)c(Cl)c2=O)cc1
+66,13,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3C)ccc2=O)cc1
+66,14,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3C)ccc2=O)cc1
+66,15,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3OC)ccc2=O)cc1
+66,16,CCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3C(F)(F)F)oc2=O)cc1
+66,17,CCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3C(F)(F)F)oc2=O)cc1
+66,18,CCOc1ccc(NC(=O)NCCN(CC)Cc2cc3c(cc2Br)OCO3)cc1
+66,19,CCOc1ccc(NC(=O)NC(Cc2ccccc2Cl)C(O)CNCc2ccccc2OC)cc1
+66,20,CCOC(=O)NC1CCN(C(=O)CNC(=O)c2ccccc2OCC(C)C)C1
+67,0,OC(CCCN(Cc1ccccc1)C1CCCCC1)c1ccco1
+67,1,OC(CCCNC1CCCC2(CCCCC2)C1)(CCCNC1CCCC2(CCCCC2)C1)CCNCC1CCCO1
+67,2,O=C(NCCCOc1ccccc1)C1CCCN1
+67,3,O=C(NCCCOc1ccccc1)C1CCCN1
+67,4,O=C(NCCCOc1ccccc1)C1CCCN1
+67,5,O=C(O)CNCCCO
+67,6,COC(=O)CCNCC(O)COc1ccccc1
+67,7,COC(=O)CCNCC(O)COc1ccccc1
+67,8,COC(=O)CCNCC(O)COc1ccccc1
+67,9,COC(=O)CCNC(=S)NCC1CCCO1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCCO
+67,12,COC(=O)CCNC(N)=NCCO
+67,13,COC(=O)CNCC(O)COCc1ccccc1
+67,14,COC(=O)COCCNC(N)=NO
+67,15,COC(=O)COCCNC(N)=NO
+67,16,COC(=O)COCCNC(=O)NC(C)C
+67,17,COC(=O)COCCNC(=O)NC(C)C
+67,18,COC(=O)COCCNC(=O)NC(C)C
+67,19,COC(=O)COCCNC(=O)NC(O)C(C)C
+67,20,COC(=O)COCCNC(=O)NC(O)C(O)C(O)CO
+68,0,Cc1cccc(CCc2cccc(-c3[nH]c(CNCc4ccc(Cl)c(Cl)c4)nc3-c3ccc(Cl)cc3)c2)n1
+68,1,Cc1ccc2c(cc(C)n2Cc2ccc(Cl)cc2)c1-c1nc(-c2cccc(CCN3CCN(C)CC3)c2)cnc1N
+68,2,CCc1nccc(-c2cc(Cc3ccc(N4CCN(CCO)CC4)cc3)cc(-c3ccc(Cl)cc3)n2)n1
+68,3,CCc1nccc(-c2cc(CCN3CCN(Cc4cccc(OC)c4)CC3)ccn2)n1
+68,4,CCC(Cc1ccc2ccccc2n1)C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,5,CCC(CC)c1cccc(CN2CCN(Cc3cccc(OCC(=O)O)c3)C(CCO)C2)n1
+68,6,CCC(CC)c1cccc(N2CCN(CCc3ccc(OCCN(C)C)c(OC)c3)CC2)n1
+68,7,CCC(CC)c1cccc(N2CCN(CCCNC(=O)c3cccc(OC)c3OC)CC2)n1
+68,8,CCC(CC)c1cccc(N2CCN(Cc3cccc(OCCN(C)C)c3)CC2)n1
+68,9,CCC(CC)c1cccc(N2CCN(CCCn3c4c(c5cc(OC)ccc53)CN(C(=O)C3CC3)CC4)CC2)c1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,13,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,14,CCC(CC)C(=O)NC1CCN(CCNC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(CCNC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
+68,16,CCC(C)C(NC(=O)CNC1CC(NC(=O)Cc2ccc(OC)c(OC)c2)CC(c2cccc(Cl)c2)C1)C(=O)OC
+68,17,CCC(C)C(NC(=O)CNC(=O)c1cc(OCc2ccccc2)ccn1)C(=O)NCc1cccc(OCC2CC2CNC(C)=O)c1
+68,18,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(N)=O
+68,19,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(=N)N)c1)C(=O)NC(CSc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
+68,20,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC1CCN(Cc2ccc3cc(OC)c(OC)cc3c2)CC1
+69,0,S=C1NN=C(Cc2ccc(Cl)cc2)C1=CC=Cc1ccccc1
+69,1,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,2,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,3,S=C(NCc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)=N1
+69,4,S=C(NCc1ccc(Cl)cc1)N1N=C(c2nc3ccccc3s2)CC1c1ccc(Cl)cc1
+69,5,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)CCl)ccc21
+69,6,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,7,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,8,CC(C)Nc1c(Nc2ccc(-c3nc4cccnc4s3)c(C(F)(F)F)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)c(Cl)cc21
+69,13,COC(=O)CNc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,14,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,15,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,16,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,17,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,18,COC(=O)NCCNC(=O)Nc1nc2cc3nc(NC(=O)C4CC4)sc3cc2s1
+69,19,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+69,20,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+70,0,O=P(O)(O)Cc1ccccc1O
+70,1,O=P(O)(O)Cc1ccccc1O
+70,2,O=P(O)(O)Cc1ccccc1O
+70,3,O=P(O)(O)Cc1ccccc1O
+70,4,O=P(O)(O)CNc1cccc(O)c1O
+70,5,O=P(O)(O)CNc1cccc(O)c1O
+70,6,OCC1(Nc2cccc3ccccc23)CCCCC1
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1ccccc1NCP(=O)(O)O
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,12,O=C(NC1=C(O)C=C(O)C(O)C1)c1ccccc1
+70,13,O=C(OCNC(=O)P(=O)(O)O)c1ccc(F)cc1
+70,14,COC(=O)NC1=CC=CC(OC(N)=O)C1
+70,15,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,16,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,17,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,18,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,19,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,20,COC(=O)NCNC(O)P(=O)(O)O
+71,0,NC1=NCCNC(c2ccccc2)=C1
+71,1,CN1C=CC(c2ccc(Cl)cc2)=NCC1
+71,2,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,3,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,5,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,6,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,7,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,8,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,16,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,17,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,18,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,19,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,20,CN1C(=O)CN(c2ccc(Cl)cc2)C(=O)C1=O
+72,0,O=Cc1ccccc1Cl
+72,1,O=Cc1ccccc1Cl
+72,2,O=Cc1ccccc1Cl
+72,3,O=C(c1ccco1)c1ccccc1Cl
+72,4,O=C(c1ccco1)c1ccccc1Cl
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(c1ccco1)N1CCOCC1
+72,8,O=C(c1ccco1)N1CCOCC1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,COc1cc(OC)c(OC)c(OC)c1OC
+72,18,COc1cc(OC)c(OC)c(OC)c1OC
+72,19,COC(=O)OCOC(=O)c1ccccc1
+72,20,COC(=O)OCOC(=O)Nc1ccccc1
+73,0,Cc1cnc(CNC(C)(C)C)cn1
+73,1,Cc1cnc(CNC(C)(C)C)cn1
+73,2,Cc1cnc(CNC(C)c2cccnc2)cn1
+73,3,Cc1cnc(CNC(C)c2cnn(C)c2)cn1
+73,4,Cc1cnc(C)c(NC(CO)c2ccccn2)n1
+73,5,CCC(CNC(C)C)Nc1ccnc2cc(F)ccc12
+73,6,CCC(CNC(C)C)NC(=O)c1cnccn1
+73,7,CCC(NCC(F)(F)F)c1nc(-c2cccnc2)no1
+73,8,CCC(NCC(F)(F)F)c1nc(-c2cccnc2)no1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)C(=O)O
+73,12,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,13,CCC(N)CNC(=O)NC(C)(C(F)(F)F)C(F)(F)F
+73,14,CC(C)NC(=O)NC(CO)(C(F)(F)F)C(F)(F)F
+73,15,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,16,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,17,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,18,CC(C)NC(=O)NC(N)CC(O)C(O)C(O)CO
+73,19,CC(C)NC(=O)NC(N)C(O)CC(F)(F)F
+73,20,CC(C)NC(=O)NC(N)C(O)C(O)C(O)CO
+74,0,Cn1c(=O)c(Cc2ccccc2)nc2cnc(N3CCSCC3)nc21
+74,1,Cn1nc(Cc2c[nH]c3ccccc23)c2cc(-c3cccs3)ccc21
+74,2,Cn1c(Cc2c[nH]c3ccccc23)nc2cc(C(N)=O)ccc2c1=O
+74,3,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,4,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,5,Cn1c(C=Cc2c[nH]c3ccccc23)nc2cc(C(F)(F)F)ccc2c1=O
+74,6,Cn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1c(Cl)cccc1Cl
+74,7,CN1CCN(Cc2sc3c(N4CCCC4)ncnc3c2-c2ccccc2)CC1
+74,8,CN1CCN(Cc2cc3ccc(C(=O)N4CCCC4)cc3s2)CC1
+74,9,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,12,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,13,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,14,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,15,CN1CCN(C(=O)C=Cc2cn(C)c3c([N+](=O)[O-])cccc23)CC1
+74,16,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
+74,17,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
+74,18,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2c(c1)sc1nc(-c3ccccc3)cn12
+74,19,CN(C)S(=O)(=O)NCCNC(=O)c1cc2cccc([N+](=O)[O-])c2o1
+74,20,CN(C)c1cccc2cc(C(=O)NCCNS(=O)(=O)N(C)C)oc12
+75,0,CN=Cc1ccccc1F
+75,1,CN=Cc1ccccc1F
+75,2,CN=Cc1ccccc1F
+75,3,CN=C(S)c1ccccc1F
+75,4,CN=C(S)Nc1ccccc1F
+75,5,CNC(=O)c1cc2c(F)cccc2s1
+75,6,CNC(=O)c1cc2c(F)cccc2s1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)NC(=O)c1ccccc1F
+75,15,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=C1Nc2[nH+]cccc2C(CCc2ccccc2)N1
+76,1,C[n+]1ccc(CCc2ccccc2)cc1
+76,2,C[n+]1ccc(CCc2ccccc2)cc1
+76,3,C[n+]1ccc(CCc2ccccc2)cc1
+76,4,C[n+]1cc(CCc2ccccc2)on1
+76,5,C[n+]1cc(CCc2ccccc2)on1
+76,6,C[n+]1cc(CCc2ccccc2)on1
+76,7,C[n+]1cc(CCc2ccccc2)on1
+76,8,C[n+]1cc(CCc2ccccc2)on1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(NCCc1ccccc1)C1CSCCS1
+76,14,O=C(NCCc1ccccc1)C1CSCCS1
+76,15,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,16,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,17,O=C(NCCc1ccccc1)C1SCCCS1
+76,18,O=C(NCCCN1CCOCC1)C1CSCCS1
+76,19,O=C1CN(CCCNC(=O)c2ccccc2)CS1
+76,20,O=C1CN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CS1
+77,0,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,1,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,2,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,3,Oc1ccc(CCc2c[nH]c(-c3ccco3)n2)cc1Cl
+77,4,Oc1ccc(CCCSc2ccccc2Cl)cc1O
+77,5,O=C(CCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,6,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,7,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCCO)c1ccccc1Cl
+77,13,O=C(NCCCO)c1ccccc1Cl
+77,14,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,15,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,16,O=C(NCCCO)C(Sc1c(Cl)cccc1Cl)c1ccccc1
+77,17,O=C(NCCCO)Nc1c(Cl)cccc1SC(F)(F)F
+77,18,O=C(NCCCO)NC(CS)C(=O)O
+77,19,O=C(O)CNC(=O)CSc1nnc(-c2ccco2)[nH]1
+77,20,O=C(O)CNC(=O)COc1c(Cl)cccc1Cl
+78,0,CC(C)Cc1nc2c(c(-c3ccccc3)c1C#N)CCCC2
+78,1,CC(C)Cc1cc(-c2ccccc2)c2[nH]c3ccccc3c2n1
+78,2,CC(C)CC1=Nc2[nH]nc(N)c2C(c2ccccc2)C1C#N
+78,3,CC(C)CC12CCCC(C)(C)C1(C)CC(N)C1(CCC(=O)CC1)C21CCCCC1
+78,4,CC(C)CC(=O)N1CCc2ccc(F)cc2C1C
+78,5,CC(C)CC(=O)N1CCc2ccc(O)cc2C1C
+78,6,CC(C)CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
+78,7,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,8,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,12,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,13,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,14,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,15,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,16,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,17,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,18,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,19,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+78,20,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+79,0,Brc1ccc(CCc2ccccc2)cc1
+79,1,Brc1ccc(CCc2ccccc2)cc1
+79,2,Cc1nc2ccccc2cc1CCc1ccccc1
+79,3,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,4,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,5,CC1=C(CCc2ccccc2)CC(C)(C)CC1=O
+79,6,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,7,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,8,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,12,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,13,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,14,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,15,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,16,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,17,CCOC(=O)C(=CC=Cc1ccccc1)C(=O)c1ccccc1
+79,18,CCOC(=O)C(=O)NCC(c1ccccc1)c1ccccc1
+79,19,CCOC(=O)C(=O)NCC1(c2ccccc2)CCCCC1
+79,20,CCOC(=O)CNC(=O)C(=O)OCC
+80,0,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,1,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,2,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,3,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,4,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,5,COc1ccc(-c2ccsc2C(=O)NCc2ccccc2)cc1OC
+80,6,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,7,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,8,COc1ccc(C=CC(=O)c2sccc2N)cc1OC
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,13,COc1ccc(OC)c(C=CC(=O)NC(C)C(=O)O)c1
+80,14,COc1ccc(OC)c(C=CC(=O)NC(C(=O)O)c2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)NC(=O)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(NC(=O)CCNC(=O)c2cccs2)c1
+80,17,COc1ccc(OC)c(NC(=O)CNC(=O)C(C)c2ccccc2)c1
+80,18,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)c2cccs2)c1
+80,19,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)c2cccs2)c1
+80,20,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)NCc2ccco2)c1
+81,0,COc1cccc(Cn2c(=O)c(-c3ccc(C)cc3)nc3cnc(N(C)C)nc32)c1
+81,1,COc1cccc(-n2c(-c3ccc(C(=O)O)cc3)nc3c(N)ncnc32)c1
+81,2,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,3,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,4,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,5,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(C)C)cc3)c2n1
+81,6,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(=O)O)cc3)c2n1
+81,7,COc1ccccc1Nc1ncnc2ccc(-c3cnc(N(C)C)nc3)cc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(c2ncccn2)C3)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4OC)cc3)c2c1
+81,15,COCCNC(=O)Nc1ccc(N(CC(C)C)CC(N)C(O)c2ccc(O)cc2)cc1
+81,16,COCCNC(=O)Nc1ccc(N(CC(N)C(O)c2ccc(O)cc2)C(=O)c2ccccc2OC)cc1
+81,17,COCCNC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
+81,18,COCCNC(=O)NC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
+81,19,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+81,20,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+82,0,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,1,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,2,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,3,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,4,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,5,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,7,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,8,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,9,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,12,COc1cccc(-c2csc(NC(C)=O)c2)c1
+82,13,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,14,COc1cccc(-c2ccc(NC(=O)c3ccccc3)s2)c1
+82,15,COc1cccc(-c2sccc2NC(=O)c2ccccc2)c1
+82,16,COc1cccc(C(=O)Nc2sccc2C(N)=O)c1
+82,17,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,18,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,19,COc1cccc(OCC(=O)Nc2ccc(-n3cnnc3)cc2)c1
+82,20,COc1cccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c1
+83,0,Clc1cncc(-c2nccnc2CBr)c1
+83,1,BrCCc1nccnc1-c1cccnc1
+83,2,Cc1cc2cccnc2cc1Cc1nn[nH]n1
+83,3,Cc1nnc(CC(F)(F)F)s1
+83,4,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,5,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,6,Cc1nnc(CC(=O)N2CCCC(C)(C)C3(CCCC4(CCCCC4)C3)C2)s1
+83,7,CCCc1nnc(NC(=O)c2cnccc2C)s1
+83,8,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,12,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,13,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,14,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,15,CCN(CC)CCN(C(=O)C1CCC1)c1nccs1
+83,16,CCN(CC)CCNC(=O)C1CCCC2(CCCCC2)C1
+83,17,CCN(CC)CCNC(=O)C1(O)CC(C)(C)CC2(CCCCC2)C1
+83,18,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,19,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,20,CC(C)(C)NC(=O)NC1(C(=O)O)Cc2cccnc2C1
+84,0,Cc1nc(Cc2ccc(Cl)cc2)[nH]c1C#N
+84,1,Cc1nc(C)c(-c2ccc(Cl)cc2)[nH]1
+84,2,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,3,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,4,CCS(=O)(=O)c1cc(Cl)c(Cc2cccnc2)c(Cl)c1
+84,5,CCc1cc(Cl)c(Cl)c(NS(=O)(=O)CC)c1
+84,6,CCS(=O)(=O)Nc1cc(C)c(-c2cccnc2)c(C)c1
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1cccnc1
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,12,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,13,CCNC(=O)Oc1ccc(Cl)cc1CC(C)C
+84,14,CCOC(=O)NC(C)c1ccc(Cl)cc1Cl
+84,15,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,16,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,17,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,18,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,19,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,20,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(=O)OCC
+85,0,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,1,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,2,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,3,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,4,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,5,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,6,O=C1c2ccccc2OC2=Nc3ccc(Br)cc3NC(c3ccc(Cl)cc3)C12
+85,7,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,8,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,12,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,13,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,14,O=C(O)c1cn(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc2c1=O
+85,15,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,16,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,17,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,18,COC1C(Oc2ccc(OCc3ccccc3)cc2)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,19,COC1C(OC(=O)c2cc3cc(Cl)ccc3[nH]2)C(O)C(Oc2ccc(OCCN3CCCC3)cc2)OC1(C)C
+85,20,COC(OC)C1(O)C(=O)N(Cc2cccc(Br)c2)c2ccc(Br)cc21
+86,0,Fc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(Br)n2c1
+86,1,Cc1[nH]c2ccccc2c1-c1ccc(C(C)(C)C)cc1
+86,2,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,3,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,4,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,5,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,6,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,7,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,8,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccccc2)C12CN(C)C2
+86,13,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C1C(=O)O
+86,14,COc1ccc(C2C(C(=O)O)N(S(=O)(=O)c3ccccc3OC)C23CN(C)C3)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CC(O)(c2ccc(C)cc2)C1
+86,16,COc1cc2c(cc1OC)C(C)(C)CN(Cc1ccc([N+](=O)[O-])cc1)C2=O
+86,17,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,18,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,19,COc1cc2c(cc1OC)C(=O)N(CC(O)COc1ccc([N+](=O)[O-])cc1)CC2
+86,20,COc1cc2c(cc1OC)C(=O)N(C(C)C(O)CN(C)c1ccccc1)CC2
+87,0,O=c1[nH]c(Cc2ccccc2)nc(-c2ccccc2)c1-c1nc2ccccc2s1
+87,1,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,2,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,3,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,4,O=c1c(C=NNC(=S)Nc2ccccc2)coc2ccccc12
+87,5,O=c1cc(C=NNC(=S)NCc2ccccc2)c2ccccc2o1
+87,6,O=C(CSc1nnc(-c2ccccc2)s1)NNC(=S)Nc1ccccc1
+87,7,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,8,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,9,COc1ccccc1C=NNC(=S)NCc1ccc(C)cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,13,COc1ccccc1NC(=S)NNC(=O)Cc1ccc(O)cc1
+87,14,COc1c(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,15,COc1c(NC(=O)CN(CCO)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,16,COCCN(CC(=O)NC(C)(C)C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
+87,17,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,18,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,19,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,20,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
+88,0,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C1CC1)N1CCC(c2ccccc2)C1
+88,1,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1-c1ccccc1)N1CCC(CO)C1
+88,2,O=C(NN1C(=O)C=CC1Cc1cccc(C(F)(F)F)c1)c1cccc(Br)c1
+88,3,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,4,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,5,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,6,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,7,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(Br)cc2C#Cc2ccccn2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2cccc(Cl)c2Cl)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccco2)c1
+88,13,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCC(=O)N1CCC(C(=O)O)CC1
+88,14,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,15,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,16,O=C(CNC(=O)c1cccc(Br)c1)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1cccc(F)c1
+88,17,O=C(NCCN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)C(=O)Nc1c(C(=O)O)cccc1C(=O)O
+88,18,O=C(NCCN(C(=O)c1cc(Cl)cc(Cl)c1)C(C(=O)NCC1CCCO1)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
+88,19,O=C(NCCN(C(=O)c1cccc(O)c1)c1ccc(C(=O)O)cc1)C(=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,20,O=C(O)CNC(=O)C1(NC(=O)c2cccc(C(=O)Nc3ccc(CNCCc4ccccc4)cc3)c2)CCCC1
+89,0,CSc1ccc(-c2cccc(C)c2)nn1
+89,1,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,2,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,3,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,4,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,5,O=C1NCC(c2ccccc2F)N1Cc1ccccc1
+89,6,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,7,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,8,O=c1[nH]c2ccccc2n1Cc1ccccc1C(F)(F)F
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1CNC(=S)N1Cc1ccccc1O
+89,13,O=C1CN(CC(O)c2ccccc2Cl)C(=O)N1
+89,14,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,15,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,16,O=C(NC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1F
+89,17,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,18,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,19,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,20,O=C(NC(=NC(=O)c1cccc(O)c1)NCc1ccccc1)OCc1ccccc1
+90,0,Clc1ccc(-c2c3c(nc4ccccc24)COC3)cc1
+90,1,c1ccc2cc(-c3ccnc4ccccc34)ccc2c1
+90,2,COc1ccc2cc(C(=O)O)ccc2c1
+90,3,COc1ccc2cc(C(=O)O)ccc2c1
+90,4,COc1ccc2cc(C(=O)O)ccc2c1
+90,5,COc1cc2ccccc2c2c[n+](C(=O)O)ccc12
+90,6,COc1cc2ccccc2c2ccccc12
+90,7,COc1ccc2[nH]cc(C(=O)O)c2c1
+90,8,COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,9,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(OC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
+90,13,COc1ccc(OC(=O)C2(O)C(=O)Nc3ccccc32)cc1
+90,14,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,15,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,16,COc1ccc(OC(=O)N(C)c2ccc(OC)cc2)cc1
+90,17,COc1ccc(OC(=O)N(C)C(C)c2ccccc2)cc1OC
+90,18,COc1ccc(OC(=O)N(C)C(=O)c2ccc(O)cc2)cc1
+90,19,COc1ccc(OC(=O)N(C)C(=O)Oc2ccc(C)cc2)cc1
+90,20,COc1ccc(OC(=O)N(C)C(=O)Oc2ccc(C)cc2)cc1
+91,0,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccccn2)cc1F
+91,1,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,2,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,3,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,4,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1F
+91,5,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccc(P(=O)(O)O)o2)cc1
+91,6,C[S+]([O-])CC1OC(SCc2cc(-c3ccc(F)c(Cl)c3)no2)C(O)C(O)C1O
+91,7,CSC(C#Cc1ccc(F)c(F)c1)C(CO)COP(=O)(O)O
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncccn1
+91,9,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncc(C(=O)O)cn1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(OCC(O)COc2ccc(C(F)(F)F)c3ccccc23)c(F)c1
+91,12,CS(=O)(=O)CC#CC(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
+91,13,CS(=O)(=O)CC(O)C#Cc1ccc2cc(OO)c(OC(F)(F)F)cc2c1
+91,14,CS(=O)(=O)CC(O)C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,15,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC2=C(C(=O)c3ccccc32)C(C(=O)O)C1C(=O)O
+91,16,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,17,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,18,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,19,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,20,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+92,0,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,1,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,2,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,3,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,4,Cc1ccc(C(c2cccc(-c3cn(-c4ccccc4)c(=O)[nH]3)c2)N2CCOCC2)cc1
+92,5,Cc1ccc(C(Cn2nnc(-c3cccc(-c4ccccc4)c3)n2)N2CCCC2)cc1
+92,6,CCC1(c2cccc(-c3cccc(Cn4ccn5ncnc45)c3)c2)CCSC(N)=N1
+92,7,CCC(c1cccc(Cn2c(-c3ccccc3)c[nH]c2=S)c1)n1cccn1
+92,8,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,9,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,12,CCC(C)n1c(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n[nH]c1=S
+92,13,CCC(C)N(Cc1cccc(-n2c(-c3ccccc3OC)n[nH]c2=S)c1)C(=O)c1cscn1
+92,14,CCC(C)N(CCn1nc(-c2cccc(OC)c2)n(-c2ccccc2)c1=O)C(C)C
+92,15,CCC(C)NC(=O)Cn1nc(-c2cccc(Oc3ccccc3)c2)n(-c2ccccc2)c1=O
+92,16,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(C)C)c2)c1=O
+92,17,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(=O)OC)c2)c1=O
+92,18,CCC(C)NC(=O)NC(c1cccc(-c2ccc(-n3nccn3)cc2)c1)C(F)(F)F
+92,19,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+92,20,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+93,0,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,1,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,2,c1cc(CN2CCCC2)cc(-c2cnc3sccc3n2)n1
+93,3,c1ccc2nc3ncc(CCN4CCCC4)n3cc2c1
+93,4,c1ccc2nc3ncc(CCn4cncn4)n3cc2c1
+93,5,Fc1nc2ccc(CNCc3ccccc3)nc2n2c(C(F)(F)F)nnc12
+93,6,Fc1[nH]c2ccccc2c1-c1nsc(NCc2ccccn2)n1
+93,7,Fc1[nH]c2ccccc2c1-c1nsc(NCc2ccccn2)n1
+93,8,O=c1[nH]c(N2CCCC2)ncc1-c1nnc(Cc2ccccc2)o1
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=C1CCCN1CCCn1c(N2CCOCC2)nc2ccsc2c1=O
+93,13,O=c1cc(NCCN2CCOCC2)nc2c(C(F)(F)F)cc(-c3cncnc3)cn12
+93,14,COc1ccc2nc(NC(=O)CN(C)Cc3ccccn3)sc2c1
+93,15,COc1ccc(-n2c(=O)c3cc(C(=O)c4ccccc4)cnc3n(CCN(C)C)c2=O)cc1OC
+93,16,COc1ccc(-n2c(=O)c3cc(C(=O)c4ccccc4)cnc3n(CCN(C)C)c2=O)cc1OC
+93,17,COc1cc(Nc2nc(N(C)CC(C)C)nc3ccccc23)nc(OC)n1
+93,18,COc1cc(NC(=O)NC2CN(CC(C)C)CC2c2ccccc2)nc(OC)n1
+93,19,COc1cc(NC(=O)NC2CN(CC(C)C)CC2c2ccccc2)nc(OC)n1
+93,20,COc1ccc(C2CN(CC(C)C)CC2NC(=O)Nc2cc(OC)ncn2)cc1
+94,0,Fc1ccc(-c2noc(-c3cccnc3)n2)cc1
+94,1,Fc1ccc(-c2noc(-c3ccccn3)n2)cc1
+94,2,Fc1ccc(-c2noc(-c3ccccn3)n2)cc1
+94,3,O=C1C=C(c2ccc(F)cc2)c2ccccc2C1=O
+94,4,O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCOCC1
+94,5,O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCOCC1
+94,6,O=C(COc1ccc(F)cc1)N1CCOCC1c1ccccc1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(-c2ccccc2)nc1
+94,8,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,13,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,14,O=C(O)CN1CCC(Oc2ccc(F)cc2)CC1
+94,15,O=C(O)CNC(=O)Nc1ccc2c(c1)OCO2
+94,16,O=C(O)CNC(=O)Nc1ccc2c(c1)OCO2
+94,17,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+94,18,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+94,19,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+94,20,O=C(O)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
+95,0,Nc1ccc(Cc2ccccn2)cc1
+95,1,Nc1ccc(Cc2ccccn2)cc1
+95,2,NCCc1ccc2ccccc2n1
+95,3,NCCc1ccc2ccccc2n1
+95,4,NCCc1ccc(Oc2ccccn2)cc1
+95,5,NCCc1ccc(Oc2ccccn2)cc1
+95,6,NCCCn1nccc1-c1ccccn1
+95,7,NCCCn1cc2cccnc2n1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)CNc1nccc(OC)n1
+95,12,CNC(=O)CNc1nccc(OC)n1
+95,13,CNC(=O)CNC(=O)c1ccc2ccccc2n1
+95,14,CN(C)CCNC(=O)c1ccc(Oc2ccccc2)cn1
+95,15,CN(C)CCNC(=O)c1ccc(Oc2ccccn2)cc1
+95,16,CC(C)NC(=O)Nc1ccc(OCc2ccccc2)cn1
+95,17,CC(C)NC(=O)Nc1ccc(OCc2ccccc2)cn1
+95,18,CC(C)NC(=O)Nc1ccc(Oc2ccccc2)cn1
+95,19,CC(C)NC(=O)Nc1nc(O)c2c(n1)CCCC2
+95,20,CC(C)NC(=O)NC(=O)COc1ccc(Cl)cc1
+96,0,Nc1nc2ccccc2cc1-c1nnc(-c2ccc3c(c2)CCO3)o1
+96,1,Nc1nc2ccccc2cc1-c1nnc(-c2ccc3c(c2)CCO3)o1
+96,2,c1cc(CN2CCCC2)cc(-c2nc(-c3ccc4c(c3)OCCO4)no2)c1
+96,3,c1cc(CN2CCCC2)cc(-c2nc(-c3ccc4c(c3)OCCO4)no2)c1
+96,4,c1ccc(-c2[nH]nnc2-c2cccc(C3CCCNC3)c2)cc1
+96,5,Oc1cc(-c2nn[nH]c2-c2ccccc2)cc(O)c1C1CCNCC1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5769b041d186827ae5d55c88a9e71356475ef6da
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_6.csv
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+92,17,CCCCCCCCCCCCCCn1cc(CNc2cccc(C(=O)O)c2)nn1
+92,18,CCCCCCCCCCCCCCCCNc1cccc(C(=O)OCC(COC(C)=O)OC(C)=O)c1
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+93,7,Cn1ccc2c(NCCN)nc(-c3ccccc3)nc21
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+93,13,O=c1cc(CN2CCOCC2)nc(CN(CCc2ccccn2)Cc2ccccc2)[nH]1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cf5cf72929b61d64f67f92171f4e731813d0ac7c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_7.csv
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+27,4,CCCCc1noc(-c2cnc(N(C)C)nc2-c2ccc(Cl)cc2)n1
+27,5,CCCCc1noc(-c2cnc(N(C)C)nc2-c2ccc(Cl)cc2)n1
+27,6,CCCCc1noc(-c2cnc(N(C)C)nc2-c2ccc(Cl)cc2)n1
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+43,20,O=C(NCc1ccccc1)N1CCCNCC1
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+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+50,0,OCCNC(=S)NC1CCCCC12CCCC1(CCCCC1)C2
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+50,4,OCCNC(=S)NC1CCCCC12CCCC1(CCCCC1)C2
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+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(F)ccc21
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+62,2,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(Oc2ccccc2)cc1
+62,3,O=C(NCC1CCN(C(=O)C2CCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
+62,4,O=C(NCC1CCN(C(=O)C2CCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
+62,5,O=C(NCC1CCN(C(=O)C2CCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
+62,6,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
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+67,2,COCC(C)NCC(O)COC(C)C
+67,3,COCC(C)NCC(O)COC(C)C
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(=O)NCC1CCCO1
+67,14,COC(=O)CCNC(=O)NCC1CCCO1
+67,15,COC(=O)CCNC(=O)NCC1CCCO1
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+68,3,CCCCCCCCn1c(Nc2ccc(Oc3ccnc(CNC(C(=O)O)C(CC)CC)c3)c(Cl)c2)nc2ccccc21
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+69,1,O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(O)(CNc2nc3ccccc3s2)C1
+69,2,O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCC(O)(CNc2nc3ccccc3s2)C1
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
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+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
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+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)NC1=NC(=O)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)cc2)S1
+69,16,CC(C)NC1=NC(=O)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)cc2)S1
+69,17,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,18,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,19,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,20,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+70,0,O=P(O)(O)C(NC(CO)Oc1ccccc1)P(=O)(O)O
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+70,3,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,4,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
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+70,6,O=P(O)(O)C(O)NC(CO)P(=O)(O)O
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+70,8,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
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+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,COc1ccccc1NC(=O)Nc1cccc2ccccc12
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+70,20,COc1ccccc1NC(=O)COc1cccc2ccccc12
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+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,16,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,19,Cn1cc(C=O)cc1-c1ccc(Cl)cc1
+71,20,Cn1cc(C=O)cc1-c1ccc(Cl)cc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+73,0,CCC(NCC(N)C(C)C)C(O)c1cccnc1
+73,1,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,2,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,3,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,4,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,5,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,6,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,7,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,8,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,9,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,12,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,13,CC(CNC(=O)C1CCC1)NC(=O)c1ccccn1
+73,14,CC(C)NCC(O)Cn1cccn1
+73,15,CC(C)NCC(O)Cn1cccn1
+73,16,CC(C)(NCC(O)CN1CCOCC1)C(=O)O
+73,17,CC(C)(NCC(O)CN1CCOCC1)C(=O)O
+73,18,CC(C)NC(=O)CN1C(=O)C(=O)CCC12CCCC1(CCCCC1)C2
+73,19,CC(C)NC(=O)CN1CCCC(=O)C1=O
+73,20,CC(C)(NC(=O)CN1CCCCC1=O)c1nn[nH]n1
+74,0,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,1,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,2,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,3,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,4,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,5,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,6,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,7,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,8,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)CC1=O
+74,13,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)CC1=O
+74,14,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)CC1=O
+74,15,CN1CC(=O)N2CC(CNCc3cccc4c3OCC4)CC2C1=O
+74,16,CN1CC(=O)N2CC(CNCc3cccc4c3OCC4)CC2C1=O
+74,17,CN1CC(=O)N2CC(CNCc3cccc4cc[nH]c34)CC2C1=O
+74,18,CN1CC(=O)N2CC(CNCc3cc4ccccc4o3)CC2C1=O
+74,19,CN1C(=O)c2cccn2CC1CNC(=O)c1cc2ccccc2s1
+74,20,CN1C(=O)c2cccn2CC1CNC(=O)c1cc2ccccc2s1
+75,0,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,1,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,2,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,4,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,5,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,6,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)Nc1ccccc1I
+75,16,CNC(=O)Nc1ccccc1I
+75,17,CNC(=O)Nc1ccccc1I
+75,18,CNC(=O)Nc1ccccc1I
+75,19,CNC(=O)Nc1ccccc1I
+75,20,CNC(=O)Nc1ccccc1I
+76,0,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
+76,1,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
+76,2,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
+76,3,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
+76,4,Oc1cccc(C2SCCCS2)c1Cc1ccccc1
+76,5,Oc1cccc(C2SCCCS2)c1Cc1ccccc1
+76,6,O=c1nc(Cc2ccccc2)ss1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1CCN=N1
+76,18,O=C(C=Cc1ccccc1)C1CCN=N1
+76,19,O=C(C=Cc1ccccc1)C1CCN=N1
+76,20,O=C(C=Cc1ccccc1)Cc1nc2ccccc2s1
+77,0,OC(COCCc1ccccc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
+77,1,OC(COCCc1ccccc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
+77,2,OC(COCCc1ccccc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
+77,3,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,4,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)c2ccccc2)o1
+77,8,CS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,15,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,16,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,17,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,18,O=C(NCCCc1ccccc1)c1cc(Cl)c(Cl)s1
+77,19,O=C(NCCCc1ccccc1)c1cc(Cl)c(Cl)s1
+77,20,O=C(NCCCc1ccccc1)c1cc(Cl)c(Cl)s1
+78,0,CC(C)(C)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
+78,1,CC(C)(C)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
+78,2,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,14,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,15,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,16,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,17,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,18,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2ccccc21
+78,19,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2ccccc21
+78,20,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2ccccc21
+79,0,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,1,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,2,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,3,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,4,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,5,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,17,CCOC(=O)c1oc2ccccc2c(=O)c1Cc1ccccc1
+79,18,CCOC(=O)c1oc2ccccc2c(=O)c1Cc1ccccc1
+79,19,CCOC(=O)c1oc2ccccc2c(=O)c1Cc1ccccc1
+79,20,CCOC(=O)c1oc2ccccc2c(=O)c1Cc1ccccc1
+80,0,COc1ccc(OC)c(-c2nnc(NC(=O)CC(C)C)s2)c1
+80,1,COc1ccc(OC)c(-c2nnc(NC(=O)CC(C)C)s2)c1
+80,2,COc1ccc(OC)c(-c2nnc(NC(=O)CC(C)C)s2)c1
+80,3,COc1ccc(OC)c(C=C(CC(=O)O)C(=O)Nc2nncs2)c1
+80,4,COc1ccc(OC)c(C=C(CC(=O)O)C(=O)Nc2nncs2)c1
+80,5,COc1ccc(OC)c(C=C(CC(=O)O)C(=O)Nc2nncs2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,17,COc1ccc(OC)c(CC(=O)Nc2nnc(C(=O)O)s2)c1
+80,18,COc1ccc(OC)c(CC(=O)Nc2nnc(C(=O)O)s2)c1
+80,19,COc1ccc(OC)c(CC(=O)NCC(=O)Nc2cccs2)c1
+80,20,COc1ccc(OC)c(CC(=O)NCC(=O)Nc2cccs2)c1
+81,0,COc1ccc2cccc(NC(Nc3ccccc3OC)C(C)(O)Cc3ccc(C)cc3)c2c1
+81,1,COc1ccccc1NC(Nc1cccc2ccc(C(N)=O)cc12)C(Cl)(Cl)Cl
+81,2,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,3,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,4,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(=O)C2CC2)C3)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(=O)C2CC2)C3)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+81,19,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+81,20,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+82,0,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,4,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,COc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,14,COc1cccc(-c2csc(C(=O)O)c2)c1
+82,15,COc1cccc(-c2csc(C(=O)O)c2)c1
+82,16,COc1cccc(-c2csc(C(=O)O)c2)c1
+82,17,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,18,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,19,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,20,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+83,0,Cc1nonc1CN(C)CC(F)(F)F
+83,1,Cc1nonc1CN(C)CC(F)(F)F
+83,2,Cc1nonc1CN(C)CC(F)(F)F
+83,3,Cc1nonc1CN(C)Cc1ncccc1F
+83,4,Cc1nonc1CN(C)Cc1ncccc1F
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1Cl
+83,13,CCN(CC)Cc1nccnc1Cl
+83,14,CCN(CC)Cc1nccnc1Cl
+83,15,CCN(CC)Cc1nccnc1Cl
+83,16,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCCC3(CCCCC3)C2)C1
+83,17,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCCC3(CCCCC3)C2)C1
+83,18,CCN(CC)CC(=O)N1CCCC(=O)C2(CCCC3(CCCCC3)C2)C1
+83,19,CCN(CC)CC(=O)N1CCCCC(=O)C1
+83,20,CCN(CC)CC(=O)N1CCCCC(=O)C1
+84,0,CCN(C)C(C)c1cc(Cl)ccc1OCc1ccc(Cl)cc1
+84,1,CCN(C)CC(O)c1ccc(Cl)cc1Cl
+84,2,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,3,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,4,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,5,CCN(C)C(C)C#Cc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+85,0,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,1,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,2,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,3,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,4,OC1C2CCOC1N(Cc1ccc(-c3cccc(Cl)c3)o1)CC2
+85,5,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,6,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,15,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,16,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,17,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,18,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+85,19,COc1ccc2c(c1)C(OC)C1C(=O)N(Cc3ccc(Cl)cc3)C(=O)C(=O)C1O2
+85,20,COc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(O)cc2)C3)cc1OC
+86,0,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,1,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,2,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,3,COc1ccccc1Sc1ccc(C(C)C(=O)O)c2c1OCOC2
+86,4,COc1ccccc1Sc1ccc(C(C)C(=O)O)c2c1OCOC2
+86,5,COc1cc2c(cc1Sc1ccc(C(C)C3CCCO3)cc1)OCO2
+86,6,COc1cc2c(cc1Sc1ccc(C(C)C3CCCO3)cc1)OCO2
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,18,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,19,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,20,COc1ccccc1S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1
+87,0,OCC(NC(=S)NN=Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
+87,1,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCC(C)C
+87,2,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCC(C)C
+87,3,COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1C=NNC(=S)NCC(C)C
+87,4,COc1ccccc1N=C(S)NCCCN(C)C
+87,5,COc1ccccc1N=C(S)NCCCN(C)C
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,13,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,14,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,15,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,16,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,17,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,18,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,19,COc1ccccc1NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
+87,20,COc1ccccc1NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
+88,0,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,1,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,2,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,3,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,4,O=c1cc(CN2CCN(C(c3ccc(Cl)cc3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,5,O=C(O)C1CCCN1CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
+88,6,O=C(CN1CCCC1C(=O)O)Nc1cccc(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,14,O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,15,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,16,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,17,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,18,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,19,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1
+88,20,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1
+89,0,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,1,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,2,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,3,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,4,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C(CN1CCNC1=O)c1cccc(Cl)c1
+89,13,O=C(CN1CCNC1=O)c1cccc(Cl)c1
+89,14,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,15,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,16,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,17,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,18,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,19,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,20,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+90,0,COc1ccc(OP2(=S)NC(O)(C(F)(F)F)CCO2)cc1
+90,1,COc1ccc(OP2(=S)NC(O)(C(F)(F)F)CCO2)cc1
+90,2,COc1ccc(OP2(=S)Nc3ccc(OC)cc3CO2)cc1
+90,3,COc1ccc(OP2(=S)Nc3ccccc3CO2)cc1
+90,4,COc1ccc(OP2(=S)Nc3ccccc3CO2)cc1
+90,5,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,6,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,7,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,14,COc1ccc(S(=O)(=O)N2Cc3ccccc3C2=O)cc1
+90,15,COc1ccc(S(=O)(=O)N2C(=O)Cc3ccccc32)cc1
+90,16,COc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1
+90,17,COc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1
+90,18,COc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1
+90,19,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+90,20,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+91,0,O=P(O)(O)C(OC1OC(CO)C(O)C(O)C1O)c1ccc(C(F)(F)P(=O)(O)O)cc1
+91,1,O=P(O)(O)C(OC1OC(CO)C(O)C(O)C1O)c1ccc(C(F)(F)P(=O)(O)O)cc1
+91,2,O=P(O)(O)C(F)(F)c1ccc(COC2C(O)CC3(CCC3)OC2C#Cc2ccc(O)c(O)c2)cc1
+91,3,O=P(O)(O)C(F)(F)c1ccc(COC2C(O)CC3(CCC3)OC2C#Cc2ccc(O)c(O)c2)cc1
+91,4,O=P(O)(O)C(F)(F)c1ccc(COC2C(O)CC3(CCC3)OC2C#Cc2ccc(O)c(O)c2)cc1
+91,5,O=C(O)C1(C(O)C(O)CO)CC(O)C(OCc2ccc(C(F)(F)P(=O)(O)O)cc2)C(C#Cc2ccc(O)c(F)c2)O1
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,13,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,14,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,15,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,16,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,17,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,18,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,19,CS(=O)(=O)CC1CC(=O)C(C2=NS(=O)(=O)c3cc(OC(F)(F)F)ccc3N2)=C(O)C1O
+91,20,CS(=O)(=O)CC1CC(=O)C(C2=NS(=O)(=O)c3cc(OC(F)(F)F)ccc3N2)=C(O)C1O
+92,0,CCC(C(C)Nc1cc(-c2cccc(NC(C)=O)c2)ncn1)N1CC(=O)CC1=O
+92,1,CCC(C(C)Nc1cc(-c2cccc(NC(C)=O)c2)ncn1)N1C(=O)c2ccccc2C1=O
+92,2,CCC(C(C)Nc1cc(-c2cccc(NC(C)=O)c2)ncn1)N1C(=O)c2ccccc2C1=O
+92,3,CCC(C(C)Nc1ncnc2c(-c3nncn3C)cccc12)n1cccn1
+92,4,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,5,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,12,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,13,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,14,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,15,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,16,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
+92,17,CCC(C(=O)NCc1ccc2cn[nH]c2c1)n1nc(C)n2c(cc3sccc32)c1=O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4685abfd156937897559d32e9c10252915de1dbe
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_8.csv
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+12,2,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,3,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+43,14,O=C(Nc1ccccc1)C1CCCN1
+43,15,O=C(Nc1ccccc1)C1CCCN1
+43,16,O=C(Nc1ccccc1)C1CCCN1
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+43,18,O=C(Nc1ccccc1)C1CCCN1
+43,19,O=C(Nc1ccccc1)C1CCCN1
+43,20,O=C(Nc1ccccc1)C1CCCN1
+44,0,O=C(NCCc1ccccc1)c1ccccc1O
+44,1,O=C(NCCc1ccccc1)c1ccccc1O
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,C=C(C)COc1c(CN(C)CCCNC(=O)c2ccco2)c(OC)c2ccccc2c1OC
+45,1,C=C(C)COc1c(CN(C)CCCNC(=O)c2ccco2)c(OC)c2ccoc2c1OC
+45,2,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)c1ncc(-c2ccccc2)s1
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+45,4,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)c1ncc(-c2ccccc2)s1
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+45,7,CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)CNC(=O)c2ccccc2O)CC1
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,12,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,13,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
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+45,15,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)C=Cc2ccccc2O)CC1
+45,16,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)C=Cc2ccccc2O)CC1
+45,17,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)C=Cc2ccccc2O)CC1
+45,18,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)C=Cc2ccccc2O)CC1
+45,19,CC(C)=CCCC(C)=CCNC1CCC(=O)C(NC(=O)C=Cc2ccccc2)C1c1ccccc1
+45,20,CC(C)=CCC=C(C)C=CC(=O)NC1CC(NCC=C(C)CCC=C(C)C)CCC1=O
+46,0,CCC(C(=O)OCc1ccc(C(F)(F)F)cc1)N1CCC(N(C)C)CC1
+46,1,CCC(C(=O)OCc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
+46,2,CCC(C(=O)OCc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
+46,3,CCC(C(=O)OCc1ccc(C)c(F)c1)N1CCCCC1
+46,4,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,5,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,6,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,7,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(C(N)=O)CC1
+46,8,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,12,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,13,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,14,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,15,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,16,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,17,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,18,CC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,19,CC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
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+56,18,CC(C)(C)C(=O)NCC1(c2ccccc2)CC(c2ccc(C(F)(F)F)cc2)=NO1
+56,19,CC(C)(C)C(=O)NCC1(c2ccccc2)CC(c2ccc(C(F)(F)F)cc2)=NO1
+56,20,CC(C)(C)C(=O)NCC1(c2ccccc2)CC(c2ccc(C(F)(F)F)cc2)=NO1
+57,0,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,1,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,2,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,3,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,4,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,5,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,15,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,16,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,17,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,18,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,19,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,20,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+58,0,COC(=O)C=CC(=O)c1c(O)cc(O)cc1O
+58,1,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,2,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,3,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(O)C2
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,14,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,15,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,16,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,17,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,18,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,19,COC(=O)C=Cc1c(C=O)cc2occc2c1O
+58,20,COC(=O)C=Cc1c(C=O)cc2occc2c1O
+59,0,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,1,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,2,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,3,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,4,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,5,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,6,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)=O)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1ccccc1N1CCN(C(C)=O)CC1
+59,15,COc1ccccc1N1CCN(C(C)=O)CC1
+59,16,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,17,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,18,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,19,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,20,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+60,0,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,1,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,2,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,3,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,4,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1cccc2ccccc12)NO
+60,19,O=C(CCCCCCC(=O)Nc1cccc2ccccc12)NO
+60,20,O=C(CCCCCCC(=O)Nc1cccc2ccccc12)NO
+61,0,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,1,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,2,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,3,O=C(NCC1CCC(C(=O)NCc2cccc(F)c2)CC1)c1cccc(F)c1F
+61,4,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,5,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,6,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,7,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,8,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,9,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(F)ccc21
+61,13,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,14,CNC(=O)CC1CCC(NC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,15,CNC(=O)CC1CCC(NC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,16,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,17,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,18,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,19,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+61,20,CNC(=O)CC1C(=O)CCC2C(=O)N(Cc3cccc(F)c3)N=C12
+62,0,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(Oc2ccccc2)cc1
+62,1,O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1ccc(Oc2ccccc2)cc1
+62,2,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1
+62,3,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1
+62,4,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1
+62,5,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,19,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,20,O=C(NCc1ccc(F)cc1)NC1CCC(=O)c2ccccc21
+63,0,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,1,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,2,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,3,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,16,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,17,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(C)(N)Cc1ccccc1
+64,14,CCC(C)C(=O)NCc1ccccc1
+64,15,CCC(C)C(=O)NCc1ccccc1
+64,16,CCC(C)C(=O)NCc1ccccc1
+64,17,CC(=O)CCCNc1ccccc1
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+65,3,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,4,CCCCC(NC(=O)Cc1ccccc1C(F)(F)F)C(=O)O
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
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+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,15,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,16,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,17,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,18,CCCCC(=O)NCc1ccccc1C(C)=O
+65,19,CCCCC(=O)NCc1ccccc1C(C)=O
+65,20,CCCCC(=O)NCc1ccccc1C(=O)O
+66,0,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,1,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,2,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,3,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(C)cccc3C)C2)cc1
+66,4,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,5,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,6,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,7,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,8,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1OCC
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1OCC
+66,18,CCOc1ccc(NC(=O)CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cc1
+66,19,CCOc1ccc(NC(=O)CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cc1
+66,20,CCOc1ccc(NC(=O)CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cc1
+67,0,COC(=O)CCNC(N)=NCCO
+67,1,COC(=O)CCNC(N)=NCCO
+67,2,COC(=O)CCNC(N)=NCCO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(=O)NCC1CCCO1
+67,17,COC(=O)CCNC(=O)NCC1CCCO1
+67,18,COC(=O)CCNC(=O)NCC1CCCO1
+67,19,COC(=O)CCNC(=O)NCC1CCCO1
+67,20,COC(=O)CCNC(=O)NCC1CCCO1
+68,0,CCC(CC)c1ncn(C2CCN(CCCOc3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)CC2)n1
+68,1,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,2,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,3,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,14,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,15,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,16,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,17,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+68,18,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+68,19,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+68,20,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccccc4F)cc3)CC2)n1
+69,0,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,1,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,2,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,3,COC(=O)Cn1nc(NCCNC(C)=O)c2cc(Cl)c(Cl)cc21
+69,4,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,5,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,6,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,7,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,16,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,17,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,18,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,19,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,20,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+70,0,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,1,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,2,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,3,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,4,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,5,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,6,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,7,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,8,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,17,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,18,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,19,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,20,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,19,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,20,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(O)c1ccccc1Br
+72,15,O=C(O)c1ccccc1Br
+72,16,O=C(O)c1ccccc1Br
+72,17,O=C(O)c1ccccc1Br
+72,18,O=C(O)c1ccccc1Br
+72,19,O=C(O)c1ccccc1Br
+72,20,O=C(O)c1ccccc1Br
+73,0,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,2,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,3,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,4,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,5,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,6,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,7,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,8,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,9,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,12,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,13,CC1CCC2CCCCC12C(C)CNC(=O)NC(C)(C)C
+73,14,CC(CNC(=O)c1cccnc1)NC(=O)OC(C)(C)C
+73,15,CC(CNC(=O)c1cccnc1)NC(=O)c1ccco1
+73,16,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,17,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,18,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,19,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+73,20,CC(C)(NCC(O)CN1CCOCC1)C1(C)CCCCC12CCCCC2
+74,0,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,1,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,2,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,3,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,4,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,5,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,6,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,7,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,14,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)CC1=O
+74,15,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,16,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,17,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,18,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,19,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C(C)(C)C1=O
+74,20,CN1CC(=O)N2CC(CNc3nc(-c4ccccc4)cs3)CC2C1=O
+75,0,O=C(Nc1nn[nH]n1)c1ccccc1O
+75,1,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,2,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,4,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,5,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,6,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=c1nc(CCc2ccccc2)ss1
+76,1,O=c1nc(CCc2ccccc2)ss1
+76,2,O=c1nc(CCc2ccccc2)ss1
+76,3,O=c1nc(CCc2ccccc2)ss1
+76,4,O=c1nc(CCc2ccccc2)ss1
+76,5,O=c1nc(CCc2ccccc2)ss1
+76,6,O=c1nc(Cc2ccccc2)ss1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1CCN=N1
+76,19,CNC(=O)CC1CSCCS1
+76,20,CNC(=O)CC1CSCCS1
+77,0,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,1,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,2,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,3,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,4,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,5,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,6,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,7,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(-c2cccs2)o1
+77,16,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,17,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,18,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,19,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,20,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+78,0,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
+78,1,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
+78,2,CC(C)(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(F)cc1
+78,3,CC(C)(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(F)cc1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,16,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,17,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,18,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,19,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,20,CC(C)(C)NC(=O)C1c2ccccc2C(=O)CC1(c1ccccc1)c1ccccc1
+79,0,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,1,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,2,CCOC(=O)C1=C(c2ccccc2)OCC(CC)C1=O
+79,3,CCOC(=O)C1=C(c2ccccc2)OCC(CC)C1=O
+79,4,CCOC(=O)C1=C(c2ccccc2)OCC(CC)C1=O
+79,5,CCOC(=O)C1=C(c2ccccc2)OC(=N)C(C#N)C12CCCCC2
+79,6,CCOC(=O)C1=C(c2ccccc2)OC(CO)C(=O)C1(C)C
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,20,CCOC(=O)c1oc(=O)c2ccccc2c1CC
+80,0,COc1ccc(OC)c(C=C(C#N)C(=O)NCc2ccccc2)c1
+80,1,COc1ccc(OC)c(C=C(C#N)C(=O)NCc2ccccc2)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2cccs2)c1
+81,0,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,1,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,2,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,12,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,13,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,19,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,20,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CN(C(C)=O)CC3)cc1
+82,0,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,4,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,5,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,16,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,17,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,18,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,19,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,20,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+83,0,CCCC(NC(=O)c1cnccn1)c1ccc(Cl)o1
+83,1,CCCc1nnc(NC(=O)C2(C)CCC2)s1
+83,2,CCCc1nnc(NC(=O)C2(C)CCC2)s1
+83,3,Cc1nonc1CC(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)NC1CC1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1Cl
+83,13,CCN(CC)Cc1nccnc1Cl
+83,14,CCN(CC)Cc1nccnc1Cl
+83,15,CCN(CC)Cc1nccnc1Cl
+83,16,CCN(CC)Cc1nccnc1Cl
+83,17,CCN(CC)Cc1nccnc1N1CCNCC1
+83,18,CCN(CC)CC(=O)N1CCC(C)(C)CC2(CCCC3(CCCCC3)C2)C1
+83,19,CCN(CC)CC(=O)N1CCC(C)(C)CC2(CCCC3(CCCCC3)C2)C1
+83,20,CCN(CC)CC(=O)N1CCC(C)(C)CC2(CCCC3(CCCCC3)C2)C1
+84,0,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
+84,1,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
+84,2,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
+84,3,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1C
+85,0,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,1,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,2,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,3,COC1CCOC2CC3(C(=O)Nc4ccc(Cl)cc43)N(Cc3ccc(C)o3)CC12
+85,4,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,5,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,17,O=C(c1cc2c(ccc3ccccc32)[nH]1)N1CCC2(CCCCC(O)C2)C1
+85,18,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+85,19,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+85,20,O=C(c1cc(Br)c(Br)n1Cc1ccc(Cl)cc1)N1Cc2ccccc2C1
+86,0,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,1,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,2,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,3,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,4,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,1,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,2,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,3,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,4,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,5,COc1ccccc1N=C(S)NCCCN(C)C
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,15,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,16,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,17,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,18,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,19,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,20,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+88,0,O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N(Cc1cccc(C(F)(F)F)c1)Cc1cc(=O)oc2ccccc12
+88,1,O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N(Cc1cccc(C(F)(F)F)c1)Cc1cc(=O)oc2ccccc12
+88,2,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(C(F)(F)F)c4)ccc23)CC1
+88,3,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(C(F)(F)F)c4)ccc23)CC1
+88,4,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(C(F)(F)F)c4)ccc23)CC1
+88,5,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,14,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,15,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,16,O=C(O)c1ccc2c(c1)C(=O)N(CCC1(c3ccccc3)NC(=O)N(Cc3cccc(Br)c3)C1=O)C2=O
+88,17,O=C(O)c1ccc2c(c1)C(=O)N(CCC1(c3ccccc3)NC(=O)N(Cc3cccc(Br)c3)C1=O)C2=O
+88,18,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,19,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,20,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+89,0,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=C(CN1CCNC1=O)c1cccc(Cl)c1
+89,14,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,15,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,16,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,17,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,18,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,19,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,20,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
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+91,3,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,4,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,5,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,14,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,15,N=C(N)c1ccc(C2=C(C(=O)O)Cc3cc(OC4OC(CO)C(O)C(O)C4O)c(O)cc32)cc1
+91,16,N=C(N)c1ccc(C2=C(C(=O)O)Cc3cc(OC4OC(CO)C(O)C(O)C4O)ccc32)cc1
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+91,20,CS(=O)(=O)CC12SCCC1OC(c1ccc(OC(F)(F)F)cc1)CC2(O)C(=O)OCCO
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+92,1,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
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+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
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+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
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+92,12,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1cccn1
+92,13,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,15,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,16,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,17,CC(C)Cn1c(-c2cccc(NC(=O)c3csc(-c4ccccc4)n3)c2)n[nH]c1=S
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+92,19,CC(C)Cn1c(-c2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)n[nH]c1=S
+92,20,CC(C)Cn1c(-c2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)n[nH]c1=S
+93,0,Oc1nc2ccccc2nc1N(CCCN1CCOCC1)Cc1ccccc1
+93,1,Oc1nc2ccccc2nc1N(CCCN1CCOCC1)Cc1ccccc1
+93,2,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,3,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,4,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,5,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,6,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,14,Cn1cc(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)c2ccccc21
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+94,1,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+94,2,O=C(COc1ccc(F)cc1)NC1CC1c1ccccc1
+94,3,O=C(COc1ccc(F)cc1)NC1CC1c1ccccc1
+94,4,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,5,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,6,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,7,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,8,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,14,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,15,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,16,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,17,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,18,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,19,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,20,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+95,0,CNC(=O)c1nc(OCc2ccccc2)c2ccccc2n1
+95,1,CNC(=O)c1nc(OCc2ccccc2)c2ccccc2n1
+95,2,CNC(=O)c1nc(OCc2ccccc2)c2ccccc2n1
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+95,6,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
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+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
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+95,15,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,16,CNC(=O)C=Cc1ccnn1C
+95,17,CNC(=O)C=Cc1[nH]nc2c1CCCC2
+95,18,CNC(=O)C=Cc1ccc2ccccc2n1
+95,19,CNC(=O)C=Cc1ccc2ccccc2n1
+95,20,CNC(=O)C=Cc1ccc2ccccc2n1
+96,0,CCOc1ccc2c(c1)C(NCc1nc(-c3cccc(C)c3)no1)CCCO2
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+96,12,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1cccc(OC)c1)CO2
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+96,19,CCOC(=O)C1CSCC(=O)N1Cc1cc(Br)ccc1OCC
+96,20,CCOC(=O)C1CSCC(=O)N1Cc1cc(Br)ccc1OCC
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+98,1,CCN(CC)CCCNC(c1ccccc1)c1cc2c(cc1O)CCCC2
+98,2,CCN(CC)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
+98,3,CCN(CC)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
+98,4,CCN(CC)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
+98,5,CCN(CC)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
+98,6,CCN(CC)CCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
+98,7,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,8,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,9,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ffe7c2881fc9a985fd64eba99509b1da6b4bff23
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/manipulated_data/direction_9.csv
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+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
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+40,0,CCCNC(=S)NN=Cc1ccc(Oc2ccccc2)cc1
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+43,0,O=C(NCc1cccnc1)Nc1ccccc1
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+44,4,O=C(NCCc1ccccc1)c1ccccc1
+44,5,O=C(NCCc1ccccc1)c1ccccc1
+44,6,O=C(NCCc1ccccc1)c1ccccc1
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+44,14,O=C(OCCCc1ccccc1)c1ccccc1
+44,15,O=C(OCCCc1ccccc1)c1ccccc1
+44,16,O=C(OCCCc1ccccc1)c1ccccc1
+44,17,O=C(OCCCc1ccccc1)c1ccccc1
+44,18,O=C(OCCCc1ccccc1)c1ccccc1
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+50,16,COC1=CC=CC2(CC=CC(C)(C)C2)C1NC(C)=O
+50,17,COC1=CC=CC2(CC=CC(C)(C)C2)C1NC(C)=O
+50,18,COC1=CC=C(Cl)C(C)(C)C1NC(C)=O
+50,19,COC1=CC=C(Cl)C(C)(C)C1NC(C)=O
+50,20,COC1=CC=C(NC(C)=O)C2(CC=CCC2)C1OC
+51,0,NCCNC(=O)CNC(c1ccccc1)c1ccccc1
+51,1,CC(=O)NCCC(NC(C)=O)C(=O)O
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+51,19,CC(=O)NCC(CO)C(O)c1cccs1
+51,20,CC(=O)NCC(CO)C(O)c1cccs1
+52,0,COc1cc(CCCNC(=O)c2ccccc2-n2cnnn2)ccc1OCC(=O)N1CCOCC1
+52,1,COc1cc(CCCNC(=O)c2ccccc2NC(=O)c2ccccc2F)ccc1OCc1ccccc1
+52,2,COc1cc(CCCNC(=O)c2ccccc2NC(=O)c2ccccc2F)ccc1OCc1ccccc1
+52,3,COc1cc(CCC(=O)NCc2ccccc2-n2cnnn2)ccc1OC1CCCC1
+52,4,COc1cc(CCC(=O)NCc2ccccc2N(C)C)ccc1OCc1c(F)cccc1Cl
+52,5,COc1cc(CCC(=O)NCc2ccccc2N(C)C)ccc1OCc1c(F)cccc1Cl
+52,6,COc1cc(CCC(=O)NCc2ccccc2N(C)C)ccc1OCc1c(F)cccc1Cl
+52,7,COc1cc(CCC(=O)NCc2ccccc2N(C)C)ccc1OCc1c(F)cccc1Cl
+52,8,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,9,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,12,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,13,COc1cc(CCC(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)ccc1O
+52,14,COc1cc(CCC(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)ccc1O
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+59,2,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
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+63,20,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
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+64,13,CCC(C)C(C)(N)Cc1ccccc1
+64,14,CCC(C)C(C)(N)Cc1ccccc1
+64,15,CCC(C)C(C)(N)Cc1ccccc1
+64,16,CCC(C)C(C)(CO)Nc1ccccc1
+64,17,CCC(C)C(C)(CO)Nc1ccccc1
+64,18,CCC(C)C(C)(CO)c1ccccc1
+64,19,CCC(C)C(C)(CO)c1ccccc1
+64,20,CCC(C)C(C)(CO)c1ccccc1
+65,0,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,1,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,2,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,3,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,4,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,16,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,17,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,18,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,19,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,20,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+66,0,CCNc1nccc(N2CCC(NCc3csc(CC)n3)C2)n1
+66,1,CCNc1nccc(N2CC(NCc3csc(CC)n3)CC2C(C)C)n1
+66,2,CCNc1ccnc(N2CCCC2CNC(=O)c2ccccc2C(F)(F)F)n1
+66,3,CCNc1ccnc(N2CCCC2C(=O)NCc2ccccc2C(F)(F)F)n1
+66,4,CCNc1ccnc(N2CCCC2C(=O)NCc2ccccc2C(F)(F)F)n1
+66,5,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,6,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,17,CCOc1ccc(NC(=S)NCCc2sc(-c3ccccc3OC)nc2C)cc1
+66,18,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3C)n2)cc1
+66,19,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3C)n2)cc1
+66,20,CCOc1ccc(NC(=O)c2cnc3c(-c4ccccc4C)c(C4CC4)nn3c2C)cc1
+67,0,COC(=O)CCNC(N)=NCC1CCOC1
+67,1,COC(=O)CCNC(N)=NCC1CCOC1
+67,2,COC(=O)CCNC(N)=NCC1CCOC1
+67,3,COC(=O)CCNC(N)=NCC1CCOC1
+67,4,COC(=O)CCNC(N)=NCC1CCOC1
+67,5,COC(=O)CCNC(N)=NCC1CCOC1
+67,6,COC(=O)CCNC(N)=NCC1CCOC1
+67,7,COC(=O)CCNC(N)=NCC1CCOC1
+67,8,COC(=O)CCNC(N)=NCC1CCOC1
+67,9,COC(=O)CCNC(N)=NCC1CCOC1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(O)CO
+67,17,COC(=O)CCNC(O)CO
+67,18,COC(=O)CCNC(O)CO
+67,19,COC(=O)CCNC(O)CO
+67,20,COC(=O)CCNC(O)CO
+68,0,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,1,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,2,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,3,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,4,CCC(CC)C(=O)Nc1nc2c(Cl)cc(-c3ccc(NCCN(C)C)nc3)cc2[nH]1
+68,5,CCC(CC)C(=O)Nc1nc2c(Cl)cc(-c3ccc(NCCOCCO)nc3)cc2[nH]1
+68,6,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,7,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3C(F)(F)F)CC2)CC1
+68,16,CCC(CC)C(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3C(F)(F)F)CC2)CC1
+68,17,CCC(CC)C(=O)N1CCCC(N2CCN(CCc3ccc(OC)cc3NC(=O)c3cc(Cl)cc(Cl)c3)CC2)C1
+68,18,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,19,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,20,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+69,0,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,1,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,2,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,3,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,4,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(CN2C(=O)c3ccccc3C2=O)cs1
+69,5,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(C(=O)N2CCCC2)cs1
+69,6,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(C(=O)N2CCCC2)cs1
+69,7,CC(C)Nc1nc2ccc(NC(=O)CN3CCOC(c4ccccc4)C3)cc2s1
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,13,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,14,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,15,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,16,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,17,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,18,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,19,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,20,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+70,0,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,1,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,2,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,3,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,4,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,5,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,6,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,7,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,14,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,15,COc1cc(O)c(OC)c(O)c1OC
+70,16,COc1cc(O)c(O)c(OC)c1O
+70,17,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,18,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,19,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,20,COc1c(O)ccc(OCP(=O)(O)O)c1O
+71,0,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,1,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,2,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+72,0,O=C(Nc1ccccc1Cl)c1ccco1
+72,1,O=C(Nc1ccccc1Cl)c1ccco1
+72,2,O=C(Nc1ccccc1Cl)c1ccco1
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Nc1ccccc1Cl)c1ccco1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CC(CNC(=O)NCC(F)(F)F)N1CCCC(c2cccnc2)C1
+73,1,CC(CNC(=O)NCC(F)(F)F)N1CCCC(c2cccnc2)C1
+73,2,CC(CNC(=O)NCC(F)(F)F)N1CCCC(c2cccnc2)C1
+73,3,CC(CNC(=O)NCC(F)(F)F)C1CCCC1
+73,4,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,5,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,6,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,7,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,8,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)C(=O)O
+73,13,CCC(NCC(N)C(=O)O)C(=O)O
+73,14,CCC(NCC(N)C(=O)O)C(=O)O
+73,15,CCC(NCC(N)C(=O)O)C(=O)O
+73,16,CCC(NCC(F)(F)F)C(O)c1cnn(C)c1
+73,17,CCC(NCC(F)(F)F)C(O)c1cnn(C)c1
+73,18,CCC(NCC(O)C(F)(F)F)c1cnn(C)c1
+73,19,CCC(NCC(O)C(F)(F)F)C1CCCC(O)C1
+73,20,CCC(NCC(O)C(F)(F)F)C1CCCC(O)C1
+74,0,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,1,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,2,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,3,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,4,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,5,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,6,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,7,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,8,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,9,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CCN(C(=O)Cc2c[nH]c3ccccc23)C2CS(=O)(=O)CC21
+74,15,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,16,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,17,CN1CC(=O)N(Cc2coc3cc(-c4ccccc4)ccc23)CC1=O
+74,18,CN1CC(=O)N(Cc2coc3cc(-c4ccccc4)ccc23)CC1=O
+74,19,CN1CC2CCCN2C(=O)C1CC(=O)NC1CCCc2ccccc21
+74,20,CN1CC2CCCN2C(=O)C1CC(=O)NC1CCCc2ccccc21
+75,0,CNC(=O)Nc1ccc2nccnc2c1
+75,1,CNC(=O)Nc1ccc2nccnc2c1
+75,2,CNC(=O)Nc1ccccc1I
+75,3,CNC(=O)Nc1ccccc1I
+75,4,CNC(=O)Nc1ccccc1I
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)OC1CSSC1
+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,16,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,17,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,18,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,19,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,20,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+76,0,CNC(=S)CCCc1ccccc1
+76,1,CNC(=S)CCCc1ccccc1
+76,2,CNC(=S)CCCc1ccccc1
+76,3,CNC(=S)CCCc1ccccc1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,1,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,2,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,3,O=C(NCCCn1ccnc1)c1occc1-c1c(Cl)cccc1Cl
+77,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,9,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(COCc1ccccc1Cl)NN=Cc1cccnc1
+78,0,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,1,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,2,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,3,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,4,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,5,CC(C)(C)NC(=O)C1C(N)C(O)CC2(CCC(=O)CN2)C1O
+78,6,CC(C)(C)NC(=O)C1C(N)CC(C(=O)O)CC1c1ccccc1
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,15,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,16,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,17,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,18,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,19,CC(C)(C)C(=O)OC1CCC2(C)C(CCC(O)C2(C)O)C1(C)C
+78,20,CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(CCC4(C)O)C3CCC2(O)C1
+79,0,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,1,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,2,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,3,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,4,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,5,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,6,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,7,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(C2CCCCC2)c2ccccc2O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(C2CCCCC2)c2ccccc2O1
+79,20,CCOC(=O)c1oc(=O)c2ccccc2c1CC
+80,0,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,1,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,2,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,3,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,4,COc1ccc(NC(=O)CC(=O)Nc2nnc(C)s2)cc1OC
+80,5,COc1ccc(NC(=O)Cc2c(N)n3ccsc3nc2=O)cc1OC
+80,6,COc1ccc(NC(=O)Cc2c(N)n3ccsc3nc2=O)cc1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,19,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,20,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+81,0,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NCCN(C)C)n3)CCCC4)cc2)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NCC5CCCO5)n3)CCNC4)cc2)c1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NCC4CCCO4)n2)CCNC3)cc1
+81,3,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CNC3)cc1
+81,4,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CNC3)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,16,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
+81,17,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
+81,18,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)c(C#N)c1
+81,19,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)c(OC)c1
+81,20,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)c(OC)c1
+82,0,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,20,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+83,0,CCN(CC)Cc1nnc(NC(=O)c2ccccn2)s1
+83,1,CCN(CC)Cc1nnc(NC(=O)c2ccccn2)s1
+83,2,CCN(CC)Cc1nccnc1N(C)C
+83,3,CCN(CC)Cc1nccnc1N(C)C
+83,4,CCN(CC)Cc1nccnc1N(C)C
+83,5,CCN(CC)Cc1nccnc1N(C)C
+83,6,CCN(CC)Cc1nccnc1N(C)C
+83,7,CCN(CC)Cc1nccnc1N(C)C
+83,8,CCN(CC)Cc1nccnc1N(C)C
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,CCCc1nnc(NC(=O)c2occc2C)s1
+83,13,CCCc1nnc(NC(=O)c2occc2C)s1
+83,14,CCCc1nnc(NC(=O)c2occc2C)s1
+83,15,CCCc1nnc(NC(=O)c2occc2C)s1
+83,16,CCCC(=O)NCC1(c2cccnc2)CCCC1
+83,17,CCCC(=O)NCC1(c2cccnc2)CCCC1
+83,18,CC=CC(=O)C(C)Nc1cnccc1F
+83,19,CC=CC(=O)C(C)Nc1ncccc1F
+83,20,CC=CC(=O)C(C)Nc1ncccc1F
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,20,CCS(=O)(=O)Nc1cc(Cl)c(C#CC(C)(C)O)c(Cl)c1
+85,0,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CCN(Cc3cccnc3)C2)CC1
+85,1,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)C1
+85,2,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,3,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,5,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,14,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,15,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,17,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,18,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,19,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,20,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+86,0,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,1,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,2,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,3,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,4,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,5,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,6,CC1CC(C(=O)O)N2C(C1)C1(C(=O)Nc3ccccc31)C2c1ccc(-c2ccccc2)cc1
+86,7,CC1CC(C(=O)O)N2C(C1)C1(C(=O)Nc3ccccc31)C2c1ccc(-c2ccccc2)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,15,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,16,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,17,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,18,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,19,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,20,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(O)c3ccccc3)cc1)C(=O)CC2
+87,0,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,1,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,2,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,3,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
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+92,7,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,15,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,16,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,17,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,18,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,19,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,20,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+93,0,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,1,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,2,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,3,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,4,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,5,Cn1cnc2c(NCCCn3cncn3)nc(N3Cc4ccccc4C3)nc21
+93,6,Cn1cnc2c(NCCCN3CCOCC3)nc(NC3CCCCC3)nc21
+93,7,CN(C)CCCNc1nc(C#N)nc2c1ncn2C
+93,8,O=c1cc(N2CCOCC2)ncn1CCCN1CCc2ccccc21
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,14,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,15,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,16,O=c1[nH]c(N2CCOCC2)nc(CCNc2c3ccccc3nc3ccccc23)c1O
+93,17,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,18,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,19,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,20,O=c1cc(CN2CCN(c3ncccn3)CC2)oc(-c2ccccc2)c1-c1nc2ccccc2s1
+94,0,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,1,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,2,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,3,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,4,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,5,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,6,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,7,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,8,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,14,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,15,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,16,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,17,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,18,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,19,O=C(COc1ccc(F)cc1)Nc1cc(C2CC2)on1
+94,20,O=C(COc1ccc(F)cc1)Nc1cc(C2CC2)on1
+95,0,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,1,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,2,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,3,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,4,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,5,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,6,CNC(=O)CNc1ncc2c(n1)CCCC2
+95,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1cc(OCc2ccccc2)ccn1
+95,14,CNC(=O)c1cc(OCc2ccccc2)ccn1
+95,15,CNC(=O)c1cc(OCc2ccccc2)ccn1
+95,16,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,17,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,18,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,19,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,20,CNC(=O)c1cc(Oc2ccccc2)ccn1
+96,0,CCOc1ccc2c(c1)C(NCCCN(C)C)c1cccnc1CO2
+96,1,CCOc1ccc2c(c1)C(NCCCN(C)C)c1cccnc1CO2
+96,2,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cccc(Cl)c1CO2
+96,3,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cccc(Cl)c1CO2
+96,4,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cccc(Cl)c1CO2
+96,5,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cc(OC)c(OC)cc1CO2
+96,6,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cc(OC)c(OC)cc1CO2
+96,7,CCOc1ccc2c(c1)C(NCCCn1cccn1)c1cc(OC)c(OC)cc1CO2
+96,8,CCOc1ccc2c(c1)C(NCCc1cc(OC)c(OC)c(OC)c1)CCCO2
+96,9,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,12,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,13,CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2CNC(C)=O)cc1
+96,14,CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2CNC(C)=O)cc1
+96,15,CCOc1ccc(S(=O)(=O)N2C(CO)CCC2Cn2cccn2)cc1
+96,16,CCOc1ccc(S(=O)(=O)N2C(CO)CCC2Cn2cccn2)cc1
+96,17,CCOc1ccc(S(=O)(=O)N2C(CO)CCC2Cn2cccn2)cc1
+96,18,CCOC1CCC=C(C(=O)Nc2ccc3c(c2)OCCO3)C1CC
+96,19,CCOC1CCC=C(C(=O)N2CCC(CO)C(O)C2)C1c1ccccc1
+96,20,CCOC1CCC=C(C(=O)N2CCC(CO)C(O)C2)C1c1ccccc1
+97,0,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,1,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,2,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,3,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,4,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,5,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,6,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,7,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,8,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,9,COc1cccc(CC(C#N)C(C)(C)C)c1
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+99,20,CC(=O)Oc1cc2c(cc1C1C3=C(CC(C)(C)CC3=O)NC3=C1C(=O)C(C)(C)CC3)OCO2
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6fe8af856bb07c38797f01b8d1220ea9e6d969fe
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/output.txt
@@ -0,0 +1,717 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=Direction_Embedding_02 --contrastive_SSL=contrastive_SSL_01 --alpha_step_option=random --alpha_step_option_random_num=1 --SSL_noise_level=1 --alpha_01=2 --alpha_02=1 --alpha_03=1 --output_folder=results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100
+Fri Aug 26 09:32:47 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1.0, alpha=3.0, alpha_01=2.0, alpha_02=1.0, alpha_03=1.0, alpha_split_num=21, alpha_step_option='random', alpha_step_option_random_num=1, atom_vocab=<hgraph.vocab.Vocab object at 0x2aad82376710>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_01', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='Direction_Embedding_02', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 22.21 seconds, Data: Fri Aug 26 09:34:17 2022
+Loading from results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/generated_latent_z.npy.
+alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
+
  0%|          | 0/100 [00:00<?, ?it/s]epoch: 0	loss: 3.1151761486335703
+
  1%|          | 1/100 [00:00<00:24,  4.05it/s]epoch: 1	loss: 3.1130515574002535
+epoch: 2	loss: 3.113367254103904
+epoch: 3	loss: 3.1102012614773793
+
  4%|▍         | 4/100 [00:00<00:17,  5.34it/s]epoch: 4	loss: 3.1082916154789535
+epoch: 5	loss: 3.106213352534879
+epoch: 6	loss: 3.1042249465853082
+
  7%|▋         | 7/100 [00:00<00:13,  6.89it/s]epoch: 7	loss: 3.1022035515650437
+epoch: 8	loss: 3.1022629355177913
+epoch: 9	loss: 3.1002319619139973
+
 10%|█         | 10/100 [00:00<00:10,  8.64it/s]epoch: 10	loss: 3.0959498095266795
+epoch: 11	loss: 3.0963993428248333
+epoch: 12	loss: 3.0940515920215907
+
 13%|█▎        | 13/100 [00:00<00:08, 10.50it/s]epoch: 13	loss: 3.092783979132843
+epoch: 14	loss: 3.090149858955944
+epoch: 15	loss: 3.091804036231377
+
 16%|█▌        | 16/100 [00:00<00:06, 12.37it/s]epoch: 16	loss: 3.0904197474627644
+epoch: 17	loss: 3.0871452460894337
+epoch: 18	loss: 3.083462734794581
+
 19%|█▉        | 19/100 [00:01<00:05, 14.14it/s]epoch: 19	loss: 3.0817983143178536
+epoch: 20	loss: 3.0814877988909553
+epoch: 21	loss: 3.08028547208824
+
 22%|██▏       | 22/100 [00:01<00:04, 15.71it/s]epoch: 22	loss: 3.078236402118408
+epoch: 23	loss: 3.0783352311045418
+epoch: 24	loss: 3.0737390383483767
+
 25%|██▌       | 25/100 [00:01<00:04, 17.04it/s]epoch: 25	loss: 3.073671688066864
+epoch: 26	loss: 3.072829283142477
+epoch: 27	loss: 3.069335792491584
+
 28%|██▊       | 28/100 [00:01<00:03, 18.11it/s]epoch: 28	loss: 3.066617091033413
+epoch: 29	loss: 3.0668695707532487
+epoch: 30	loss: 3.065948482074741
+
 31%|███       | 31/100 [00:01<00:03, 18.94it/s]epoch: 31	loss: 3.0620874245784417
+epoch: 32	loss: 3.061280147636684
+epoch: 33	loss: 3.0582040708980984
+
 34%|███▍      | 34/100 [00:01<00:03, 19.57it/s]epoch: 34	loss: 3.054997018734319
+epoch: 35	loss: 3.0535879556981644
+epoch: 36	loss: 3.0529905342836337
+
 37%|███▋      | 37/100 [00:01<00:03, 20.03it/s]epoch: 37	loss: 3.0504419453637976
+epoch: 38	loss: 3.05117568874066
+epoch: 39	loss: 3.046814224290532
+
 40%|████      | 40/100 [00:02<00:02, 20.37it/s]epoch: 40	loss: 3.043717069623754
+epoch: 41	loss: 3.043726825065152
+epoch: 42	loss: 3.038537905406613
+
 43%|████▎     | 43/100 [00:02<00:02, 20.61it/s]epoch: 43	loss: 3.037902679762038
+epoch: 44	loss: 3.036293596228199
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+
 46%|████▌     | 46/100 [00:02<00:02, 20.78it/s]epoch: 46	loss: 3.030024315184967
+epoch: 47	loss: 3.028089569328446
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+
 49%|████▉     | 49/100 [00:02<00:02, 20.91it/s]epoch: 49	loss: 3.023941083144549
+epoch: 50	loss: 3.020886115616034
+epoch: 51	loss: 3.018681456804446
+
 52%|█████▏    | 52/100 [00:02<00:02, 21.00it/s]epoch: 52	loss: 3.0139645744530896
+epoch: 53	loss: 3.0125537382238488
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+
 55%|█████▌    | 55/100 [00:02<00:02, 21.06it/s]epoch: 55	loss: 3.009226768800479
+epoch: 56	loss: 3.0024418494070932
+epoch: 57	loss: 2.999877342153707
+
 58%|█████▊    | 58/100 [00:02<00:01, 21.10it/s]epoch: 58	loss: 2.9979866066178062
+epoch: 59	loss: 2.9926958187406143
+epoch: 60	loss: 2.9884321218060386
+
 61%|██████    | 61/100 [00:03<00:01, 21.13it/s]epoch: 61	loss: 2.9860508006152227
+epoch: 62	loss: 2.983266614821384
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+
 64%|██████▍   | 64/100 [00:03<00:01, 21.15it/s]epoch: 64	loss: 2.9780730631981087
+epoch: 65	loss: 2.9727277534632495
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+
 67%|██████▋   | 67/100 [00:03<00:01, 21.18it/s]epoch: 67	loss: 2.966913501036972
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 70%|███████   | 70/100 [00:03<00:01, 21.19it/s]epoch: 70	loss: 2.9578623986592523
+epoch: 71	loss: 2.954764070134471
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 73%|███████▎  | 73/100 [00:03<00:01, 21.20it/s]epoch: 73	loss: 2.9470750792349314
+epoch: 74	loss: 2.9431892064869487
+epoch: 75	loss: 2.9436683752560873
+
 76%|███████▌  | 76/100 [00:03<00:01, 21.21it/s]epoch: 76	loss: 2.939057097409432
+epoch: 77	loss: 2.9370144320572313
+epoch: 78	loss: 2.932001055313952
+
 79%|███████▉  | 79/100 [00:03<00:00, 21.21it/s]epoch: 79	loss: 2.931603228642647
+epoch: 80	loss: 2.9312871817642074
+epoch: 81	loss: 2.9272111547672814
+
 82%|████████▏ | 82/100 [00:04<00:00, 21.21it/s]epoch: 82	loss: 2.9230369802862755
+epoch: 83	loss: 2.922931583892739
+epoch: 84	loss: 2.9206486147683526
+
 85%|████████▌ | 85/100 [00:04<00:00, 21.20it/s]epoch: 85	loss: 2.917984869732467
+epoch: 86	loss: 2.913094062067712
+epoch: 87	loss: 2.910115271453936
+
 88%|████████▊ | 88/100 [00:04<00:00, 21.12it/s]epoch: 88	loss: 2.908732505509023
+epoch: 89	loss: 2.907336904888664
+epoch: 90	loss: 2.904478287843739
+
 91%|█████████ | 91/100 [00:04<00:00, 21.09it/s]epoch: 91	loss: 2.9017578685969845
+epoch: 92	loss: 2.9002816414521617
+epoch: 93	loss: 2.898038623157338
+
 94%|█████████▍| 94/100 [00:04<00:00, 21.12it/s]epoch: 94	loss: 2.8963469947002944
+epoch: 95	loss: 2.8930829180561157
+epoch: 96	loss: 2.8889011916918177
+
 97%|█████████▋| 97/100 [00:04<00:00, 21.09it/s]epoch: 97	loss: 2.890239905015102
+epoch: 98	loss: 2.884900802388186
+epoch: 99	loss: 2.880794165149087
+
100%|██████████| 100/100 [00:04<00:00, 21.12it/s]
100%|██████████| 100/100 [00:04<00:00, 20.32it/s]
+
+direction basis list: torch.Size([10, 32])
+tensor([[-0.0229, -0.0253,  0.0715, -0.0521,  0.0588,  0.0544,  0.1191,  0.0114,
+         -0.0366,  0.2181,  0.1468,  0.2480,  0.0065, -0.0347, -0.0881, -0.1007,
+         -0.2466,  0.0989,  0.0406, -0.1094, -0.0206, -0.0182, -0.0974,  0.1776,
+         -0.0040,  0.0467, -0.1066, -0.0092,  0.0464,  0.0218,  0.1203, -0.1889],
+        [-0.0909, -0.0806, -0.1320,  0.0017, -0.1280, -0.1433,  0.0731, -0.0228,
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+         -0.1402,  0.0518, -0.0095,  0.0559,  0.0028, -0.1542, -0.0039, -0.1557,
+          0.1294,  0.0547,  0.1450, -0.0154,  0.0178, -0.0135, -0.0505, -0.0714],
+        [ 0.0510,  0.0442, -0.0521,  0.0214, -0.0389,  0.0590, -0.1330, -0.0072,
+          0.1083,  0.0217,  0.0963, -0.1057, -0.1084,  0.0471, -0.0695,  0.0172,
+          0.0097, -0.0157, -0.0594,  0.0444, -0.2432, -0.0760, -0.0753, -0.1006,
+         -0.0160, -0.1871, -0.1078, -0.1724, -0.0164,  0.0426,  0.0166, -0.0128],
+        [-0.0450, -0.0492, -0.0436, -0.0707,  0.0535, -0.1688,  0.0080,  0.0739,
+         -0.0602,  0.0553,  0.1077,  0.1240,  0.0454, -0.0117, -0.0480,  0.0201,
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+         -0.0259,  0.0219, -0.2934, -0.0249, -0.0230, -0.0299, -0.0129, -0.1280],
+        [ 0.0776,  0.0647, -0.0889, -0.0199,  0.1104, -0.1252,  0.0107, -0.0374,
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+         -0.0527, -0.0723, -0.1731, -0.1125,  0.0925,  0.2111,  0.0158, -0.0316],
+        [ 0.2745, -0.0135, -0.0302, -0.0118,  0.0707, -0.0144,  0.0326,  0.0113,
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+         -0.0873, -0.0929,  0.0349, -0.1150,  0.1545,  0.0969,  0.1291,  0.0127],
+        [ 0.0754,  0.0282,  0.1558, -0.0151,  0.0717,  0.1513,  0.0589, -0.0870,
+          0.1316, -0.0110, -0.1257, -0.1881, -0.0612,  0.1011,  0.0349,  0.2011,
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+          0.0108, -0.0311,  0.1091, -0.0133,  0.0682,  0.1743, -0.0045,  0.0283],
+        [-0.0082, -0.0656,  0.0032,  0.1148,  0.1013,  0.1044,  0.2263, -0.0368,
+          0.1140,  0.0331,  0.0207, -0.0304,  0.0559,  0.1318, -0.0095,  0.0324,
+          0.1249,  0.0201, -0.0040,  0.0054, -0.0194,  0.0064, -0.1399,  0.0331,
+         -0.0931, -0.0213, -0.0309,  0.0680,  0.0294, -0.1205,  0.0334, -0.0617],
+        [ 0.0145, -0.0454,  0.1114,  0.2091, -0.0487,  0.0326,  0.0126, -0.0306,
+          0.0214,  0.1416, -0.0129, -0.0314,  0.1493, -0.0026,  0.0849,  0.1387,
+         -0.0936, -0.0764,  0.1820, -0.0801, -0.0491, -0.0028, -0.0524, -0.0652,
+         -0.2073, -0.0064, -0.0830,  0.1359, -0.0275, -0.1802,  0.1634, -0.0097],
+        [-0.0998, -0.0729,  0.0035,  0.1924, -0.1271,  0.0817, -0.2525,  0.0510,
+         -0.1067, -0.0995,  0.0045, -0.0885,  0.0304, -0.0491,  0.0134,  0.0318,
+         -0.1034, -0.2207,  0.1389, -0.0819, -0.0877, -0.1284,  0.0965,  0.0188,
+          0.1492, -0.1206, -0.1363, -0.0892,  0.0261,  0.0755, -0.0277,  0.0698]],
+       device='cuda:0')
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+(5, 0.2)	MolWt	direction-0	success ratio: 12.0
+invalid count: 0
+(2, 0)	MolWt	direction-1	success ratio: 5.0
+(2, 0.2)	MolWt	direction-1	success ratio: 18.0
+(3, 0)	MolWt	direction-1	success ratio: 4.0
+(3, 0.2)	MolWt	direction-1	success ratio: 17.0
+(4, 0)	MolWt	direction-1	success ratio: 2.0
+(4, 0.2)	MolWt	direction-1	success ratio: 15.0
+(5, 0)	MolWt	direction-1	success ratio: 0.0
+(5, 0.2)	MolWt	direction-1	success ratio: 13.0
+invalid count: 0
+(2, 0)	MolWt	direction-2	success ratio: 47.0
+(2, 0.2)	MolWt	direction-2	success ratio: 49.0
+(3, 0)	MolWt	direction-2	success ratio: 7.0
+(3, 0.2)	MolWt	direction-2	success ratio: 9.0
+(4, 0)	MolWt	direction-2	success ratio: 1.0
+(4, 0.2)	MolWt	direction-2	success ratio: 3.0
+(5, 0)	MolWt	direction-2	success ratio: 0.0
+(5, 0.2)	MolWt	direction-2	success ratio: 1.0
+invalid count: 0
+(2, 0)	MolWt	direction-3	success ratio: 34.0
+(2, 0.2)	MolWt	direction-3	success ratio: 43.0
+(3, 0)	MolWt	direction-3	success ratio: 14.0
+(3, 0.2)	MolWt	direction-3	success ratio: 23.0
+(4, 0)	MolWt	direction-3	success ratio: 5.0
+(4, 0.2)	MolWt	direction-3	success ratio: 14.0
+(5, 0)	MolWt	direction-3	success ratio: 0.0
+(5, 0.2)	MolWt	direction-3	success ratio: 9.0
+invalid count: 0
+(2, 0)	MolWt	direction-4	success ratio: 50.0
+(2, 0.2)	MolWt	direction-4	success ratio: 52.0
+(3, 0)	MolWt	direction-4	success ratio: 4.0
+(3, 0.2)	MolWt	direction-4	success ratio: 6.0
+(4, 0)	MolWt	direction-4	success ratio: 1.0
+(4, 0.2)	MolWt	direction-4	success ratio: 3.0
+(5, 0)	MolWt	direction-4	success ratio: 0.0
+(5, 0.2)	MolWt	direction-4	success ratio: 2.0
+invalid count: 0
+(2, 0)	MolWt	direction-5	success ratio: 0.0
+(2, 0.2)	MolWt	direction-5	success ratio: 5.0
+(3, 0)	MolWt	direction-5	success ratio: 0.0
+(3, 0.2)	MolWt	direction-5	success ratio: 5.0
+(4, 0)	MolWt	direction-5	success ratio: 0.0
+(4, 0.2)	MolWt	direction-5	success ratio: 5.0
+(5, 0)	MolWt	direction-5	success ratio: 0.0
+(5, 0.2)	MolWt	direction-5	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-6	success ratio: 0.0
+(2, 0.2)	MolWt	direction-6	success ratio: 5.0
+(3, 0)	MolWt	direction-6	success ratio: 0.0
+(3, 0.2)	MolWt	direction-6	success ratio: 5.0
+(4, 0)	MolWt	direction-6	success ratio: 0.0
+(4, 0.2)	MolWt	direction-6	success ratio: 5.0
+(5, 0)	MolWt	direction-6	success ratio: 0.0
+(5, 0.2)	MolWt	direction-6	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-7	success ratio: 4.0
+(2, 0.2)	MolWt	direction-7	success ratio: 8.0
+(3, 0)	MolWt	direction-7	success ratio: 1.0
+(3, 0.2)	MolWt	direction-7	success ratio: 5.0
+(4, 0)	MolWt	direction-7	success ratio: 0.0
+(4, 0.2)	MolWt	direction-7	success ratio: 4.0
+(5, 0)	MolWt	direction-7	success ratio: 0.0
+(5, 0.2)	MolWt	direction-7	success ratio: 4.0
+invalid count: 0
+(2, 0)	MolWt	direction-8	success ratio: 11.0
+(2, 0.2)	MolWt	direction-8	success ratio: 20.0
+(3, 0)	MolWt	direction-8	success ratio: 7.0
+(3, 0.2)	MolWt	direction-8	success ratio: 16.0
+(4, 0)	MolWt	direction-8	success ratio: 3.0
+(4, 0.2)	MolWt	direction-8	success ratio: 12.0
+(5, 0)	MolWt	direction-8	success ratio: 0.0
+(5, 0.2)	MolWt	direction-8	success ratio: 9.0
+invalid count: 0
+(2, 0)	MolWt	direction-9	success ratio: 13.0
+(2, 0.2)	MolWt	direction-9	success ratio: 24.0
+(3, 0)	MolWt	direction-9	success ratio: 9.0
+(3, 0.2)	MolWt	direction-9	success ratio: 20.0
+(4, 0)	MolWt	direction-9	success ratio: 6.0
+(4, 0.2)	MolWt	direction-9	success ratio: 17.0
+(5, 0)	MolWt	direction-9	success ratio: 0.0
+(5, 0.2)	MolWt	direction-9	success ratio: 11.0
+invalid count: 0
+(2, 0)	qed	direction-0	success ratio: 7.0
+(2, 0.2)	qed	direction-0	success ratio: 18.0
+(3, 0)	qed	direction-0	success ratio: 5.0
+(3, 0.2)	qed	direction-0	success ratio: 16.0
+(4, 0)	qed	direction-0	success ratio: 2.0
+(4, 0.2)	qed	direction-0	success ratio: 13.0
+(5, 0)	qed	direction-0	success ratio: 1.0
+(5, 0.2)	qed	direction-0	success ratio: 12.0
+invalid count: 0
+(2, 0)	qed	direction-1	success ratio: 5.0
+(2, 0.2)	qed	direction-1	success ratio: 23.0
+(3, 0)	qed	direction-1	success ratio: 4.0
+(3, 0.2)	qed	direction-1	success ratio: 22.0
+(4, 0)	qed	direction-1	success ratio: 2.0
+(4, 0.2)	qed	direction-1	success ratio: 20.0
+(5, 0)	qed	direction-1	success ratio: 1.0
+(5, 0.2)	qed	direction-1	success ratio: 19.0
+invalid count: 0
+(2, 0)	qed	direction-2	success ratio: 48.0
+(2, 0.2)	qed	direction-2	success ratio: 51.0
+(3, 0)	qed	direction-2	success ratio: 8.0
+(3, 0.2)	qed	direction-2	success ratio: 11.0
+(4, 0)	qed	direction-2	success ratio: 1.0
+(4, 0.2)	qed	direction-2	success ratio: 4.0
+(5, 0)	qed	direction-2	success ratio: 0.0
+(5, 0.2)	qed	direction-2	success ratio: 2.0
+invalid count: 0
+(2, 0)	qed	direction-3	success ratio: 31.0
+(2, 0.2)	qed	direction-3	success ratio: 39.0
+(3, 0)	qed	direction-3	success ratio: 11.0
+(3, 0.2)	qed	direction-3	success ratio: 19.0
+(4, 0)	qed	direction-3	success ratio: 2.0
+(4, 0.2)	qed	direction-3	success ratio: 10.0
+(5, 0)	qed	direction-3	success ratio: 0.0
+(5, 0.2)	qed	direction-3	success ratio: 8.0
+invalid count: 0
+(2, 0)	qed	direction-4	success ratio: 50.0
+(2, 0.2)	qed	direction-4	success ratio: 51.0
+(3, 0)	qed	direction-4	success ratio: 4.0
+(3, 0.2)	qed	direction-4	success ratio: 5.0
+(4, 0)	qed	direction-4	success ratio: 3.0
+(4, 0.2)	qed	direction-4	success ratio: 4.0
+(5, 0)	qed	direction-4	success ratio: 0.0
+(5, 0.2)	qed	direction-4	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-5	success ratio: 0.0
+(2, 0.2)	qed	direction-5	success ratio: 0.0
+(3, 0)	qed	direction-5	success ratio: 0.0
+(3, 0.2)	qed	direction-5	success ratio: 0.0
+(4, 0)	qed	direction-5	success ratio: 0.0
+(4, 0.2)	qed	direction-5	success ratio: 0.0
+(5, 0)	qed	direction-5	success ratio: 0.0
+(5, 0.2)	qed	direction-5	success ratio: 0.0
+invalid count: 0
+(2, 0)	qed	direction-6	success ratio: 0.0
+(2, 0.2)	qed	direction-6	success ratio: 1.0
+(3, 0)	qed	direction-6	success ratio: 0.0
+(3, 0.2)	qed	direction-6	success ratio: 1.0
+(4, 0)	qed	direction-6	success ratio: 0.0
+(4, 0.2)	qed	direction-6	success ratio: 1.0
+(5, 0)	qed	direction-6	success ratio: 0.0
+(5, 0.2)	qed	direction-6	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-7	success ratio: 7.0
+(2, 0.2)	qed	direction-7	success ratio: 15.0
+(3, 0)	qed	direction-7	success ratio: 4.0
+(3, 0.2)	qed	direction-7	success ratio: 12.0
+(4, 0)	qed	direction-7	success ratio: 2.0
+(4, 0.2)	qed	direction-7	success ratio: 10.0
+(5, 0)	qed	direction-7	success ratio: 2.0
+(5, 0.2)	qed	direction-7	success ratio: 10.0
+invalid count: 0
+(2, 0)	qed	direction-8	success ratio: 11.0
+(2, 0.2)	qed	direction-8	success ratio: 23.0
+(3, 0)	qed	direction-8	success ratio: 7.0
+(3, 0.2)	qed	direction-8	success ratio: 19.0
+(4, 0)	qed	direction-8	success ratio: 3.0
+(4, 0.2)	qed	direction-8	success ratio: 15.0
+(5, 0)	qed	direction-8	success ratio: 2.0
+(5, 0.2)	qed	direction-8	success ratio: 14.0
+invalid count: 0
+(2, 0)	qed	direction-9	success ratio: 12.0
+(2, 0.2)	qed	direction-9	success ratio: 19.0
+(3, 0)	qed	direction-9	success ratio: 8.0
+(3, 0.2)	qed	direction-9	success ratio: 15.0
+(4, 0)	qed	direction-9	success ratio: 5.0
+(4, 0.2)	qed	direction-9	success ratio: 12.0
+(5, 0)	qed	direction-9	success ratio: 2.0
+(5, 0.2)	qed	direction-9	success ratio: 9.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 55.0, ('tanimoto', 0, 3, 0.2): 53.0, ('tanimoto', 0, 4, 0.2): 49.0, ('tanimoto', 0, 5, 0.2): 46.0, ('tanimoto', 0, 2, 0): 20.0, ('tanimoto', 0, 3, 0): 18.0, ('tanimoto', 0, 4, 0): 14.0, ('tanimoto', 0, 5, 0): 11.0, ('tanimoto', 1, 2, 0.2): 63.0, ('tanimoto', 1, 3, 0.2): 62.0, ('tanimoto', 1, 4, 0.2): 57.0, ('tanimoto', 1, 5, 0.2): 45.0, ('tanimoto', 1, 2, 0): 32.0, ('tanimoto', 1, 3, 0): 31.0, ('tanimoto', 1, 4, 0): 26.0, ('tanimoto', 1, 5, 0): 14.0, ('tanimoto', 2, 2, 0): 59.0, ('tanimoto', 2, 2, 0.2): 62.0, ('tanimoto', 2, 3, 0): 19.0, ('tanimoto', 2, 3, 0.2): 22.0, ('tanimoto', 2, 4, 0): 8.0, ('tanimoto', 2, 4, 0.2): 11.0, ('tanimoto', 2, 5, 0): 3.0, ('tanimoto', 2, 5, 0.2): 5.0, ('tanimoto', 3, 2, 0): 57.0, ('tanimoto', 3, 2, 0.2): 71.0, ('tanimoto', 3, 3, 0): 37.0, ('tanimoto', 3, 3, 0.2): 51.0, ('tanimoto', 3, 4, 0): 21.0, ('tanimoto', 3, 4, 0.2): 35.0, ('tanimoto', 3, 5, 0.2): 20.0, ('tanimoto', 3, 5, 0): 6.0, ('tanimoto', 4, 2, 0): 62.0, ('tanimoto', 4, 2, 0.2): 63.0, ('tanimoto', 4, 3, 0): 15.0, ('tanimoto', 4, 3, 0.2): 16.0, ('tanimoto', 4, 4, 0): 6.0, ('tanimoto', 4, 4, 0.2): 7.0, ('tanimoto', 4, 5, 0.2): 3.0, ('tanimoto', 4, 5, 0): 2.0, ('tanimoto', 5, 2, 0.2): 16.0, ('tanimoto', 5, 3, 0.2): 16.0, ('tanimoto', 5, 4, 0.2): 16.0, ('tanimoto', 5, 5, 0.2): 16.0, ('tanimoto', 5, 2, 0): 0.0, ('tanimoto', 5, 3, 0): 0.0, ('tanimoto', 5, 4, 0): 0.0, ('tanimoto', 5, 5, 0): 0.0, ('tanimoto', 6, 2, 0.2): 14.0, ('tanimoto', 6, 3, 0.2): 14.0, ('tanimoto', 6, 4, 0.2): 14.0, ('tanimoto', 6, 5, 0.2): 14.0, ('tanimoto', 6, 2, 0): 0.0, ('tanimoto', 6, 3, 0): 0.0, ('tanimoto', 6, 4, 0): 0.0, ('tanimoto', 6, 5, 0): 0.0, ('tanimoto', 7, 2, 0): 24.0, ('tanimoto', 7, 2, 0.2): 54.0, ('tanimoto', 7, 3, 0): 21.0, ('tanimoto', 7, 3, 0.2): 51.0, ('tanimoto', 7, 4, 0): 17.0, ('tanimoto', 7, 4, 0.2): 47.0, ('tanimoto', 7, 5, 0): 11.0, ('tanimoto', 7, 5, 0.2): 41.0, ('tanimoto', 8, 2, 0.2): 77.0, ('tanimoto', 8, 3, 0.2): 73.0, ('tanimoto', 8, 4, 0.2): 65.0, ('tanimoto', 8, 5, 0.2): 50.0, ('tanimoto', 8, 2, 0): 44.0, ('tanimoto', 8, 3, 0): 40.0, ('tanimoto', 8, 4, 0): 32.0, ('tanimoto', 8, 5, 0): 17.0, ('tanimoto', 9, 2, 0.2): 62.0, ('tanimoto', 9, 3, 0.2): 58.0, ('tanimoto', 9, 4, 0.2): 51.0, ('tanimoto', 9, 5, 0.2): 41.0, ('tanimoto', 9, 2, 0): 30.0, ('tanimoto', 9, 3, 0): 26.0, ('tanimoto', 9, 4, 0): 19.0, ('tanimoto', 9, 5, 0): 9.0, ('MolLogP', 0, 2, 0): 5.0, ('MolLogP', 0, 2, 0.2): 13.0, ('MolLogP', 0, 3, 0.2): 11.0, ('MolLogP', 0, 4, 0.2): 8.0, ('MolLogP', 0, 5, 0.2): 8.0, ('MolLogP', 0, 3, 0): 3.0, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0.2): 11.0, ('MolLogP', 1, 3, 0.2): 10.0, ('MolLogP', 1, 4, 0.2): 9.0, ('MolLogP', 1, 5, 0.2): 8.0, ('MolLogP', 1, 2, 0): 4.0, ('MolLogP', 1, 3, 0): 3.0, ('MolLogP', 1, 4, 0): 2.0, ('MolLogP', 1, 5, 0): 1.0, ('MolLogP', 2, 2, 0): 47.0, ('MolLogP', 2, 2, 0.2): 51.0, ('MolLogP', 2, 3, 0.2): 11.0, ('MolLogP', 2, 4, 0.2): 5.0, ('MolLogP', 2, 5, 0.2): 3.0, ('MolLogP', 2, 3, 0): 7.0, ('MolLogP', 2, 4, 0): 1.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0): 31.0, ('MolLogP', 3, 2, 0.2): 40.0, ('MolLogP', 3, 3, 0): 11.0, ('MolLogP', 3, 3, 0.2): 20.0, ('MolLogP', 3, 4, 0.2): 14.0, ('MolLogP', 3, 5, 0.2): 9.0, ('MolLogP', 3, 4, 0): 5.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0): 52.0, ('MolLogP', 4, 2, 0.2): 53.0, ('MolLogP', 4, 3, 0): 6.0, ('MolLogP', 4, 3, 0.2): 7.0, ('MolLogP', 4, 4, 0): 2.0, ('MolLogP', 4, 4, 0.2): 3.0, ('MolLogP', 4, 5, 0): 1.0, ('MolLogP', 4, 5, 0.2): 2.0, ('MolLogP', 5, 2, 0.2): 4.0, ('MolLogP', 5, 3, 0.2): 4.0, ('MolLogP', 5, 4, 0.2): 4.0, ('MolLogP', 5, 5, 0.2): 4.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 2, 0.2): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 3, 0.2): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 4, 0.2): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0): 5.0, ('MolLogP', 7, 2, 0.2): 12.0, ('MolLogP', 7, 3, 0.2): 9.0, ('MolLogP', 7, 4, 0.2): 8.0, ('MolLogP', 7, 5, 0.2): 7.0, ('MolLogP', 7, 3, 0): 2.0, ('MolLogP', 7, 4, 0): 1.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0.2): 27.0, ('MolLogP', 8, 3, 0.2): 23.0, ('MolLogP', 8, 4, 0.2): 17.0, ('MolLogP', 8, 5, 0.2): 14.0, ('MolLogP', 8, 2, 0): 15.0, ('MolLogP', 8, 3, 0): 11.0, ('MolLogP', 8, 4, 0): 5.0, ('MolLogP', 8, 5, 0): 2.0, ('MolLogP', 9, 2, 0.2): 20.0, ('MolLogP', 9, 3, 0.2): 16.0, ('MolLogP', 9, 4, 0.2): 13.0, ('MolLogP', 9, 5, 0.2): 9.0, ('MolLogP', 9, 2, 0): 12.0, ('MolLogP', 9, 3, 0): 8.0, ('MolLogP', 9, 4, 0): 5.0, ('MolLogP', 9, 5, 0): 1.0, ('TPSA', 0, 2, 0.2): 25.0, ('TPSA', 0, 3, 0.2): 23.0, ('TPSA', 0, 4, 0.2): 18.0, ('TPSA', 0, 5, 0.2): 16.0, ('TPSA', 0, 2, 0): 13.0, ('TPSA', 0, 3, 0): 11.0, ('TPSA', 0, 4, 0): 6.0, ('TPSA', 0, 5, 0): 4.0, ('TPSA', 1, 2, 0.2): 22.0, ('TPSA', 1, 3, 0.2): 21.0, ('TPSA', 1, 4, 0.2): 17.0, ('TPSA', 1, 5, 0.2): 15.0, ('TPSA', 1, 2, 0): 9.0, ('TPSA', 1, 3, 0): 8.0, ('TPSA', 1, 4, 0): 4.0, ('TPSA', 1, 5, 0): 2.0, ('TPSA', 2, 2, 0): 45.0, ('TPSA', 2, 2, 0.2): 46.0, ('TPSA', 2, 3, 0): 5.0, ('TPSA', 2, 3, 0.2): 6.0, ('TPSA', 2, 4, 0): 3.0, ('TPSA', 2, 4, 0.2): 4.0, ('TPSA', 2, 5, 0.2): 1.0, ('TPSA', 2, 5, 0): 0.0, ('TPSA', 3, 2, 0): 36.0, ('TPSA', 3, 2, 0.2): 44.0, ('TPSA', 3, 3, 0): 16.0, ('TPSA', 3, 3, 0.2): 24.0, ('TPSA', 3, 4, 0): 5.0, ('TPSA', 3, 4, 0.2): 13.0, ('TPSA', 3, 5, 0.2): 8.0, ('TPSA', 3, 5, 0): 0.0, ('TPSA', 4, 2, 0): 56.0, ('TPSA', 4, 2, 0.2): 56.0, ('TPSA', 4, 3, 0): 10.0, ('TPSA', 4, 3, 0.2): 10.0, ('TPSA', 4, 4, 0): 3.0, ('TPSA', 4, 4, 0.2): 3.0, ('TPSA', 4, 5, 0): 0.0, ('TPSA', 4, 5, 0.2): 0.0, ('TPSA', 5, 2, 0): 1.0, ('TPSA', 5, 2, 0.2): 5.0, ('TPSA', 5, 3, 0): 1.0, ('TPSA', 5, 3, 0.2): 5.0, ('TPSA', 5, 4, 0): 1.0, ('TPSA', 5, 4, 0.2): 5.0, ('TPSA', 5, 5, 0): 1.0, ('TPSA', 5, 5, 0.2): 5.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 2, 0.2): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 3, 0.2): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 4, 0.2): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 6, 5, 0.2): 0.0, ('TPSA', 7, 2, 0): 7.0, ('TPSA', 7, 2, 0.2): 18.0, ('TPSA', 7, 3, 0): 4.0, ('TPSA', 7, 3, 0.2): 15.0, ('TPSA', 7, 4, 0): 2.0, ('TPSA', 7, 4, 0.2): 13.0, ('TPSA', 7, 5, 0): 2.0, ('TPSA', 7, 5, 0.2): 13.0, ('TPSA', 8, 2, 0): 16.0, ('TPSA', 8, 2, 0.2): 28.0, ('TPSA', 8, 3, 0.2): 24.0, ('TPSA', 8, 4, 0.2): 19.0, ('TPSA', 8, 5, 0.2): 13.0, ('TPSA', 8, 3, 0): 12.0, ('TPSA', 8, 4, 0): 7.0, ('TPSA', 8, 5, 0): 1.0, ('TPSA', 9, 2, 0): 11.0, ('TPSA', 9, 2, 0.2): 20.0, ('TPSA', 9, 3, 0): 7.0, ('TPSA', 9, 3, 0.2): 16.0, ('TPSA', 9, 4, 0.2): 13.0, ('TPSA', 9, 5, 0.2): 9.0, ('TPSA', 9, 4, 0): 4.0, ('TPSA', 9, 5, 0): 0.0, ('HeavyAtomCount', 0, 2, 0.2): 18.0, ('HeavyAtomCount', 0, 3, 0.2): 16.0, ('HeavyAtomCount', 0, 4, 0.2): 12.0, ('HeavyAtomCount', 0, 5, 0.2): 9.0, ('HeavyAtomCount', 0, 2, 0): 10.0, ('HeavyAtomCount', 0, 3, 0): 8.0, ('HeavyAtomCount', 0, 4, 0): 4.0, ('HeavyAtomCount', 0, 5, 0): 1.0, ('HeavyAtomCount', 1, 2, 0.2): 20.0, ('HeavyAtomCount', 1, 3, 0.2): 19.0, ('HeavyAtomCount', 1, 4, 0.2): 16.0, ('HeavyAtomCount', 1, 5, 0.2): 12.0, ('HeavyAtomCount', 1, 2, 0): 9.0, ('HeavyAtomCount', 1, 3, 0): 8.0, ('HeavyAtomCount', 1, 4, 0): 5.0, ('HeavyAtomCount', 1, 5, 0): 1.0, ('HeavyAtomCount', 2, 2, 0): 50.0, ('HeavyAtomCount', 2, 2, 0.2): 53.0, ('HeavyAtomCount', 2, 3, 0): 10.0, ('HeavyAtomCount', 2, 3, 0.2): 13.0, ('HeavyAtomCount', 2, 4, 0): 3.0, ('HeavyAtomCount', 2, 4, 0.2): 6.0, ('HeavyAtomCount', 2, 5, 0.2): 2.0, ('HeavyAtomCount', 2, 5, 0): 0.0, ('HeavyAtomCount', 3, 2, 0): 40.0, ('HeavyAtomCount', 3, 2, 0.2): 46.0, ('HeavyAtomCount', 3, 3, 0): 20.0, ('HeavyAtomCount', 3, 3, 0.2): 26.0, ('HeavyAtomCount', 3, 4, 0): 8.0, ('HeavyAtomCount', 3, 4, 0.2): 14.0, ('HeavyAtomCount', 3, 5, 0.2): 7.0, ('HeavyAtomCount', 3, 5, 0): 1.0, ('HeavyAtomCount', 4, 2, 0): 48.0, ('HeavyAtomCount', 4, 2, 0.2): 50.0, ('HeavyAtomCount', 4, 3, 0.2): 4.0, ('HeavyAtomCount', 4, 4, 0.2): 2.0, ('HeavyAtomCount', 4, 5, 0.2): 2.0, ('HeavyAtomCount', 4, 3, 0): 2.0, ('HeavyAtomCount', 4, 4, 0): 0.0, ('HeavyAtomCount', 4, 5, 0): 0.0, ('HeavyAtomCount', 5, 2, 0.2): 4.0, ('HeavyAtomCount', 5, 3, 0.2): 4.0, ('HeavyAtomCount', 5, 4, 0.2): 4.0, ('HeavyAtomCount', 5, 5, 0.2): 4.0, ('HeavyAtomCount', 5, 2, 0): 0.0, ('HeavyAtomCount', 5, 3, 0): 0.0, ('HeavyAtomCount', 5, 4, 0): 0.0, ('HeavyAtomCount', 5, 5, 0): 0.0, ('HeavyAtomCount', 6, 2, 0.2): 6.0, ('HeavyAtomCount', 6, 3, 0.2): 6.0, ('HeavyAtomCount', 6, 4, 0.2): 6.0, ('HeavyAtomCount', 6, 5, 0.2): 6.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0): 6.0, ('HeavyAtomCount', 7, 2, 0.2): 20.0, ('HeavyAtomCount', 7, 3, 0): 3.0, ('HeavyAtomCount', 7, 3, 0.2): 17.0, ('HeavyAtomCount', 7, 4, 0): 2.0, ('HeavyAtomCount', 7, 4, 0.2): 16.0, ('HeavyAtomCount', 7, 5, 0.2): 14.0, ('HeavyAtomCount', 7, 5, 0): 0.0, ('HeavyAtomCount', 8, 2, 0): 12.0, ('HeavyAtomCount', 8, 2, 0.2): 27.0, ('HeavyAtomCount', 8, 3, 0): 8.0, ('HeavyAtomCount', 8, 3, 0.2): 23.0, ('HeavyAtomCount', 8, 4, 0): 4.0, ('HeavyAtomCount', 8, 4, 0.2): 19.0, ('HeavyAtomCount', 8, 5, 0.2): 15.0, ('HeavyAtomCount', 8, 5, 0): 0.0, ('HeavyAtomCount', 9, 2, 0.2): 27.0, ('HeavyAtomCount', 9, 3, 0.2): 23.0, ('HeavyAtomCount', 9, 4, 0.2): 19.0, ('HeavyAtomCount', 9, 5, 0.2): 12.0, ('HeavyAtomCount', 9, 2, 0): 16.0, ('HeavyAtomCount', 9, 3, 0): 12.0, ('HeavyAtomCount', 9, 4, 0): 8.0, ('HeavyAtomCount', 9, 5, 0): 1.0, ('MolWt', 0, 2, 0): 8.0, ('MolWt', 0, 2, 0.2): 18.0, ('MolWt', 0, 3, 0): 6.0, ('MolWt', 0, 3, 0.2): 16.0, ('MolWt', 0, 4, 0): 4.0, ('MolWt', 0, 4, 0.2): 14.0, ('MolWt', 0, 5, 0): 2.0, ('MolWt', 0, 5, 0.2): 12.0, ('MolWt', 1, 2, 0.2): 18.0, ('MolWt', 1, 3, 0.2): 17.0, ('MolWt', 1, 4, 0.2): 15.0, ('MolWt', 1, 5, 0.2): 13.0, ('MolWt', 1, 2, 0): 5.0, ('MolWt', 1, 3, 0): 4.0, ('MolWt', 1, 4, 0): 2.0, ('MolWt', 1, 5, 0): 0.0, ('MolWt', 2, 2, 0): 47.0, ('MolWt', 2, 2, 0.2): 49.0, ('MolWt', 2, 3, 0): 7.0, ('MolWt', 2, 3, 0.2): 9.0, ('MolWt', 2, 4, 0): 1.0, ('MolWt', 2, 4, 0.2): 3.0, ('MolWt', 2, 5, 0.2): 1.0, ('MolWt', 2, 5, 0): 0.0, ('MolWt', 3, 2, 0): 34.0, ('MolWt', 3, 2, 0.2): 43.0, ('MolWt', 3, 3, 0): 14.0, ('MolWt', 3, 3, 0.2): 23.0, ('MolWt', 3, 4, 0): 5.0, ('MolWt', 3, 4, 0.2): 14.0, ('MolWt', 3, 5, 0.2): 9.0, ('MolWt', 3, 5, 0): 0.0, ('MolWt', 4, 2, 0): 50.0, ('MolWt', 4, 2, 0.2): 52.0, ('MolWt', 4, 3, 0): 4.0, ('MolWt', 4, 3, 0.2): 6.0, ('MolWt', 4, 4, 0.2): 3.0, ('MolWt', 4, 5, 0.2): 2.0, ('MolWt', 4, 4, 0): 1.0, ('MolWt', 4, 5, 0): 0.0, ('MolWt', 5, 2, 0.2): 5.0, ('MolWt', 5, 3, 0.2): 5.0, ('MolWt', 5, 4, 0.2): 5.0, ('MolWt', 5, 5, 0.2): 5.0, ('MolWt', 5, 2, 0): 0.0, ('MolWt', 5, 3, 0): 0.0, ('MolWt', 5, 4, 0): 0.0, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 6, 2, 0.2): 5.0, ('MolWt', 6, 3, 0.2): 5.0, ('MolWt', 6, 4, 0.2): 5.0, ('MolWt', 6, 5, 0.2): 5.0, ('MolWt', 6, 2, 0): 0.0, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 7, 2, 0.2): 8.0, ('MolWt', 7, 3, 0.2): 5.0, ('MolWt', 7, 4, 0.2): 4.0, ('MolWt', 7, 5, 0.2): 4.0, ('MolWt', 7, 2, 0): 4.0, ('MolWt', 7, 3, 0): 1.0, ('MolWt', 7, 4, 0): 0.0, ('MolWt', 7, 5, 0): 0.0, ('MolWt', 8, 2, 0): 11.0, ('MolWt', 8, 2, 0.2): 20.0, ('MolWt', 8, 3, 0): 7.0, ('MolWt', 8, 3, 0.2): 16.0, ('MolWt', 8, 4, 0): 3.0, ('MolWt', 8, 4, 0.2): 12.0, ('MolWt', 8, 5, 0.2): 9.0, ('MolWt', 8, 5, 0): 0.0, ('MolWt', 9, 2, 0): 13.0, ('MolWt', 9, 2, 0.2): 24.0, ('MolWt', 9, 3, 0): 9.0, ('MolWt', 9, 3, 0.2): 20.0, ('MolWt', 9, 4, 0.2): 17.0, ('MolWt', 9, 5, 0.2): 11.0, ('MolWt', 9, 4, 0): 6.0, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0): 7.0, ('qed', 0, 2, 0.2): 18.0, ('qed', 0, 3, 0.2): 16.0, ('qed', 0, 4, 0.2): 13.0, ('qed', 0, 5, 0.2): 12.0, ('qed', 0, 3, 0): 5.0, ('qed', 0, 4, 0): 2.0, ('qed', 0, 5, 0): 1.0, ('qed', 1, 2, 0.2): 23.0, ('qed', 1, 3, 0.2): 22.0, ('qed', 1, 4, 0.2): 20.0, ('qed', 1, 5, 0.2): 19.0, ('qed', 1, 2, 0): 5.0, ('qed', 1, 3, 0): 4.0, ('qed', 1, 4, 0): 2.0, ('qed', 1, 5, 0): 1.0, ('qed', 2, 2, 0): 48.0, ('qed', 2, 2, 0.2): 51.0, ('qed', 2, 3, 0): 8.0, ('qed', 2, 3, 0.2): 11.0, ('qed', 2, 4, 0.2): 4.0, ('qed', 2, 5, 0.2): 2.0, ('qed', 2, 4, 0): 1.0, ('qed', 2, 5, 0): 0.0, ('qed', 3, 2, 0): 31.0, ('qed', 3, 2, 0.2): 39.0, ('qed', 3, 3, 0): 11.0, ('qed', 3, 3, 0.2): 19.0, ('qed', 3, 4, 0): 2.0, ('qed', 3, 4, 0.2): 10.0, ('qed', 3, 5, 0.2): 8.0, ('qed', 3, 5, 0): 0.0, ('qed', 4, 2, 0): 50.0, ('qed', 4, 2, 0.2): 51.0, ('qed', 4, 3, 0): 4.0, ('qed', 4, 3, 0.2): 5.0, ('qed', 4, 4, 0): 3.0, ('qed', 4, 4, 0.2): 4.0, ('qed', 4, 5, 0.2): 1.0, ('qed', 4, 5, 0): 0.0, ('qed', 5, 2, 0): 0.0, ('qed', 5, 2, 0.2): 0.0, ('qed', 5, 3, 0): 0.0, ('qed', 5, 3, 0.2): 0.0, ('qed', 5, 4, 0): 0.0, ('qed', 5, 4, 0.2): 0.0, ('qed', 5, 5, 0): 0.0, ('qed', 5, 5, 0.2): 0.0, ('qed', 6, 2, 0.2): 1.0, ('qed', 6, 3, 0.2): 1.0, ('qed', 6, 4, 0.2): 1.0, ('qed', 6, 5, 0.2): 1.0, ('qed', 6, 2, 0): 0.0, ('qed', 6, 3, 0): 0.0, ('qed', 6, 4, 0): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 7, 2, 0.2): 15.0, ('qed', 7, 3, 0.2): 12.0, ('qed', 7, 4, 0.2): 10.0, ('qed', 7, 5, 0.2): 10.0, ('qed', 7, 2, 0): 7.0, ('qed', 7, 3, 0): 4.0, ('qed', 7, 4, 0): 2.0, ('qed', 7, 5, 0): 2.0, ('qed', 8, 2, 0): 11.0, ('qed', 8, 2, 0.2): 23.0, ('qed', 8, 3, 0.2): 19.0, ('qed', 8, 4, 0.2): 15.0, ('qed', 8, 5, 0.2): 14.0, ('qed', 8, 3, 0): 7.0, ('qed', 8, 4, 0): 3.0, ('qed', 8, 5, 0): 2.0, ('qed', 9, 2, 0.2): 19.0, ('qed', 9, 3, 0.2): 15.0, ('qed', 9, 4, 0.2): 12.0, ('qed', 9, 5, 0.2): 9.0, ('qed', 9, 2, 0): 12.0, ('qed', 9, 3, 0): 8.0, ('qed', 9, 4, 0): 5.0, ('qed', 9, 5, 0): 2.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 62.0 & 52.0 & 56.0 & 50.0 & 50.0 & 50.0\\
+result 2 0.20 & 77.0 & 53.0 & 56.0 & 53.0 & 52.0 & 51.0\\
+result 3 0.00 & 40.0 & 11.0 & 16.0 & 20.0 & 14.0 & 11.0\\
+result 3 0.20 & 73.0 & 23.0 & 24.0 & 26.0 & 23.0 & 22.0\\
+result 4 0.00 & 32.0 & 5.0 & 7.0 & 8.0 & 6.0 & 5.0\\
+result 4 0.20 & 65.0 & 17.0 & 19.0 & 19.0 & 17.0 & 20.0\\
+result 5 0.00 & 17.0 & 2.0 & 4.0 & 1.0 & 2.0 & 2.0\\
+result 5 0.20 & 50.0 & 14.0 & 16.0 & 15.0 & 13.0 & 19.0\\
+end
+Fri Aug 26 10:09:54 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/vocab.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/vocab.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3afe0a419e3ad4821bca9ee1db7e979557ba4a94
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_02/10_100_random_1_2_1_1_1_100/vocab.txt
@@ -0,0 +1,468 @@
+C C
+C#C C#[CH:1]
+C#N C#[N:1]
+C#N N#[CH:1]
+C1=CC1 C1=[CH:1]C1
+C1=CC1 C1[CH:1]=[CH:1]1
+C1=CC=CC=C1 C1=CC=[CH:1]C=C1
+C1=CC=CC=C1 C1=CC=[CH:1][CH:1]=C1
+C1=CC=CC=C1 C1=C[CH:1]=[CH:1]C=C1
+C1=CC=NC=C1 C1=CC=[CH:1]N=C1
+C1=CC=NC=C1 C1=CN=C[CH:1]=C1
+C1=CC=NC=C1 C1=CN=[CH:1]C=C1
+C1=CC=NC=C1 C1=CN=[CH:1][CH:1]=C1
+C1=CC=NC=C1 C1=C[CH:1]=CN=C1
+C1=CC=NC=C1 C1=NC=C[CH:1]=C1
+C1=CC=NC=C1 C1=NC=[CH:1][CH:1]=C1
+C1=CC=[NH+]C=C1 C1=CC=[NH+:1]C=C1
+C1=CC=[NH+]C=C1 C1=C[NH+]=C[CH:1]=C1
+C1=CC=[NH+]C=C1 C1=C[NH+]=[CH:1]C=C1
+C1=CC=[NH+]C=C1 C1=C[NH+]=[CH:1][CH:1]=C1
+C1=CCC1 C1=C[CH2:1]C1
+C1=CCC1 C1=[CH:1]CC1
+C1=CCC=CC1 C1=C[CH2:1]C=CC1
+C1=CCCC1 C1=CC[CH2:1]C1
+C1=CCCC1 C1=C[CH2:1]CC1
+C1=CCCC1 C1=C[CH2:1][CH2:1]C1
+C1=CCCC1 C1=C[CH2:1][CH2:1][CH2:1]1
+C1=CCCC1 C1=[CH:1]CCC1
+C1=CCCC1 C1C[CH:1]=[CH:1]C1
+C1=CCCC=C1 C1=CCC[CH:1]=C1
+C1=CCCC=C1 C1=CC[CH2:1]C=C1
+C1=CCCC=C1 C1=C[CH2:1][CH2:1]C=C1
+C1=CCCC=C1 C1=C[CH:1]=CCC1
+C1=CCCC=C1 C1=C[CH:1]=[CH:1]CC1
+C1=CCCCC1 C1=CC[CH2:1]CC1
+C1=CCCCC1 C1=C[CH2:1]CCC1
+C1=CCCCC1 C1=C[CH2:1][CH2:1]CC1
+C1=CCCCC1 C1=[CH:1]CCCC1
+C1=CCCCC1 C1CC[CH:1]=[CH:1]C1
+C1=CCCCCCC1 C1=[CH:1]CCCCCC1
+C1=CCCN=C1 C1=CC[CH2:1]N=C1
+C1=CCCN=C1 C1=C[CH2:1]CN=C1
+C1=CCCN=C1 C1=C[CH2:1][CH2:1]N=C1
+C1=CCCN=C1 C1=C[CH:1]=NCC1
+C1=CCCN=C1 C1=NCCC=[CH:1]1
+C1=CCCN=C1 C1=NCC[CH:1]=C1
+C1=CCCN=C1 C1=[CH:1][CH:1]=NCC1
+C1=CCCNCC1 C1=CCC[NH:1]CC1
+C1=CCCNCC1 C1=CC[CH2:1]NCC1
+C1=CCCNCC1 C1=C[CH2:1]CNCC1
+C1=CCCNCC1 C1=C[CH2:1][CH2:1]NCC1
+C1=CCCNCC1 C1=[CH:1]CCNCC1
+C1=CCCNCC1 C1C[CH:1]=[CH:1]CCN1
+C1=CCNC1 C1=C[CH2:1]NC1
+C1=CCNC1 C1=[CH:1]CNC1
+C1=CCNC1 C1NC[CH:1]=[CH:1]1
+C1=CCNC=C1 C1=CC[NH:1]C=C1
+C1=CCNC=C1 C1=CN[CH2:1]C=C1
+C1=CCNC=C1 C1=C[CH2:1][NH:1]C=C1
+C1=CCNC=C1 C1=C[CH:1]=CCN1
+C1=CCNC=C1 C1=C[CH:1]=CNC1
+C1=CCNCC1 C1=CC[CH2:1]NC1
+C1=CCNCC1 C1=CC[NH:1]CC1
+C1=CCNCC1 C1=C[CH2:1]CNC1
+C1=CCNCC1 C1=C[CH2:1]NCC1
+C1=CCNCC1 C1=C[CH2:1][CH2:1]NC1
+C1=CCNCC1 C1=[CH:1]CCNC1
+C1=CCNCC1 C1=[CH:1]CNCC1
+C1=CCNCC1 C1C[CH:1]=[CH:1]CN1
+C1=CCNN=C1 C1=CC[NH:1]N=C1
+C1=CCNN=C1 C1=C[CH2:1]NN=C1
+C1=CCNN=C1 C1=C[CH2:1][NH:1]N=C1
+C1=CCNN=C1 C1=C[CH:1]=NNC1
+C1=CCNN=C1 C1=NNCC=[CH:1]1
+C1=CCNNC1 C1=C[CH2:1]NNC1
+C1=CCNNC1 C1=[CH:1]CNNC1
+C1=CCNNC1 C1NNC[CH:1]=[CH:1]1
+C1=CCOC1 C1=[CH:1]COC1
+C1=CCOC1 C1OC[CH:1]=[CH:1]1
+C1=CCOC=C1 C1=CCO[CH:1]=C1
+C1=CCOC=C1 C1=CO[CH2:1]C=C1
+C1=CCOC=C1 C1=C[CH:1]=COC1
+C1=CCOC=C1 C1=C[CH:1]=[CH:1]OC1
+C1=CCOCC1 C1=CC[CH2:1]OC1
+C1=CCOCC1 C1=C[CH2:1]COC1
+C1=CCOCC1 C1=C[CH2:1]OCC1
+C1=CCOCC1 C1=C[CH2:1][CH2:1]OC1
+C1=CCOCC1 C1=[CH:1]CCOC1
+C1=CCOCC1 C1=[CH:1]COCC1
+C1=CCOCC1 C1C[CH:1]=[CH:1]CO1
+C1=CCONC1 C1=CC[NH:1]OC1
+C1=CCOOC1 C1=C[CH2:1]OOC1
+C1=CCSCC1 C1=C[CH2:1]SCC1
+C1=CN=CC=N1 C1=CN=[CH:1]C=N1
+C1=CN=CC=N1 C1=NC=[CH:1]N=C1
+C1=CN=CCC1 C1=CN=C[CH2:1]C1
+C1=CN=CCC1 C1=C[CH2:1]CC=N1
+C1=CN=CCC1 C1=C[CH2:1][CH2:1]C=N1
+C1=CN=CN=C1 C1=CN=[CH:1]N=C1
+C1=CN=CN=C1 C1=C[CH:1]=NC=N1
+C1=CN=CN=C1 C1=NC=N[CH:1]=C1
+C1=CN=CN=C1 C1=NC=[CH:1]C=N1
+C1=CN=CN=C1 C1=NC=[CH:1][CH:1]=N1
+C1=CN=CNC1 C1=CN=C[NH:1]C1
+C1=CN=CNC1 C1=CN=[CH:1]NC1
+C1=CN=CNC1 C1=CN=[CH:1][NH:1]C1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..7219829be4355adc444d0960adcaee80a1aea6bc
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
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+36,15,Fc1ccc(C=Cc2ccc(Cl)c(Cl)c2)cc1
+36,16,Fc1ccc(C=Cc2cnn(-c3ccc(Cl)cc3)n2)cc1
+36,17,Fc1ccc(Cn2nc3ccccc3n2)cc1
+36,18,Fc1ccc(-c2nc(COc3ccc(Cl)cc3)co2)cc1
+36,19,Fc1ccc(-c2nc(COc3ccc(Cl)cc3)co2)cc1
+36,20,Fc1ccc(-c2nc(COc3ccc(Cl)cc3)co2)cc1
+37,0,O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1
+37,1,O=C(CCC(F)(F)F)N1CCN(c2ccccc2)CC1
+37,2,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
+37,3,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
+37,4,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
+37,5,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,6,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,7,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,8,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,9,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,10,O=C(Cc1cc(-c2ccccc2)[nH]n1)N1CCOCC1
+37,11,O=C(Cc1c[nH]nc1-c1ccccc1)N1CCOCC1
+37,12,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2cccnc2)CC1
+37,13,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2cccnc2)CC1
+37,14,O=C(c1ccc(-c2cccnc2)cc1)N1CCN(c2ccc(F)cc2)CC1
+37,15,O=C(c1ccc(-c2cn[nH]c2)cc1)N1CCOC(c2ccc(Cl)cc2)C1
+37,16,O=C(c1ccc(-c2cn[nH]c2)cc1)N1CCOC(c2ccc(Cl)cc2)C1
+37,17,O=C(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
+37,18,O=C(c1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)c(Cl)c1
+37,19,O=C(c1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)c(Cl)c1
+37,20,O=C(c1ccccc1)c1cc2nc(-c3ccc(Cl)cc3)ccn2n1
+38,0,COC(=O)CC=CC(=O)O
+38,1,COC(=O)CC=CC(=O)O
+38,2,COC(=O)CCSC(=S)Nc1ccccc1
+38,3,COC(=O)CCSC(=S)Nc1ccccc1
+38,4,COC(=O)CCSC(=S)Nc1ccccc1
+38,5,COC(=O)CCSC(=S)Nc1ccccc1
+38,6,COc1c(C)c(O)c(CC=C(C)C)c(C)c1OC
+38,7,COc1c(O)c(C)c(OC)c(OC)c1CCN
+38,8,COc1c(C)c(C=NCc2ccccc2)c(O)c2c1OCO2
+38,9,COc1c(C)c(C=NCc2ccccc2)c(O)c2c1OCO2
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+38,11,COc1ccc(C(=O)O)c(CNCc2ccccc2)c1
+38,12,COc1ccc(C(=O)O)cc1CNCc1ccccc1
+38,13,COc1ccc(C(=O)O)cc1CNCc1ccccc1
+38,14,COc1ccc(C(=O)NCc2ccccc2F)c(OC2CCCC2)c1
+38,15,COc1ccc(C(=O)NCc2ccccc2F)cc1OC1CCCC1
+38,16,COc1ccc(C(O)(Cc2cccc(F)c2)CN2CCCCC2)cc1
+38,17,COc1ccc(-c2cc(=O)n(Cc3ccccc3)nc2-c2ccc(OC)cc2)cc1
+38,18,COc1ccc(-c2nn(Cc3cccc(OC)c3)c(=O)cc2C)cc1
+38,19,COc1ccc(Cn2nc(-c3ccc(OC)cc3)c(C)cc2=O)cc1
+38,20,COc1ccc(Cn2nc(-c3ccc(OC)cc3)c(-c3ccccc3)cc2=O)cc1
+39,0,C=CCNC(=S)c1ccc(O)cc1
+39,1,C=CCNC(=S)c1ccc(O)cc1
+39,2,C=CCNC(=S)c1ccc(O)cc1
+39,3,C=CCNC(=S)c1ccc(O)cc1
+39,4,C=CCNC(=S)c1ccc(O)cc1
+39,5,C=CCNC(c1ccc(O)cc1)C1CC1
+39,6,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,7,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,8,C=CCN(Cc1ccc(OC)cc1)C(C)=O
+39,9,C=CCN(Cc1ccc(OC)cc1)C(C)=O
+39,10,C=CCN(Cc1ccc(OC)cc1)C(C)=O
+39,11,C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
+39,12,C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
+39,13,Oc1ccc(CNc2ccc(Cl)cc2)cc1O
+39,14,Oc1ccc(CNc2ccc(Cl)cc2)cc1O
+39,15,Oc1ccc(C(c2ccccc2)N2CCOCC2)cc1
+39,16,Oc1ccc(C(c2ccccc2)N2CCOCC2)cc1
+39,17,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,18,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,19,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,20,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+40,0,CC(C)(C)NC(=O)c1ccccc1
+40,1,CC(C)(C)N=C(S)NN
+40,2,CC(C)CN=C(S)Nc1ccccc1
+40,3,CC(C)CN=C(S)Nc1ccccc1
+40,4,CC(C)CN=C(S)Nc1ccccc1
+40,5,CC(C)CN=C(S)Nc1ccccc1
+40,6,CC(C)CN=C(S)Nc1ccccc1
+40,7,CC(C)CN=C(S)Nc1ccccc1
+40,8,CC(C)CN=C(S)Nc1ccccc1
+40,9,Cc1cc(C)c(N=Cc2ccc(O)cc2)c(O)c1
+40,10,Cc1cc(C)cc(N=C2NC(=O)CS2)c1
+40,11,Clc1ccc(C=NNc2ccccc2)c(Cl)c1
+40,12,Clc1ccc(C=NNc2ccccc2)c(Cl)c1
+40,13,Clc1ccc(C=NNc2ccccc2)c(Cl)c1
+40,14,Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
+40,15,Clc1ccc(N=Cc2ccc(Br)cc2)c(Cl)c1
+40,16,Clc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1
+40,17,Clc1ccc(-n2c(COc3ccccc3)nnc2-c2ccccc2)cc1
+40,18,Clc1ccc(-n2c(COc3ccccc3)nnc2-c2ccccc2)cc1
+40,19,Clc1ccc(-n2c(COc3ccccc3)nnc2-c2ccccc2)cc1
+40,20,Clc1ccc(-n2c(COc3ccccc3)nnc2-c2ccccc2)cc1
+41,0,N=C(N)SCC(=O)c1ccccc1
+41,1,N=C(N)SCC(=O)c1ccc(Cl)cc1
+41,2,N=C(N)SCC(=O)c1ccc(Cl)cc1
+41,3,N=C(N)SCC(=O)c1ccc(Cl)cc1
+41,4,N=C(N)SCC(=O)c1ccc(Cl)cc1
+41,5,N=C(N)SCC(=O)c1ccc(Cl)cc1
+41,6,O=C(NO)c1ccc(-c2ccccc2)cn1
+41,7,O=C(c1cccs1)N(Cc1ccccn1)Cc1ccco1
+41,8,O=C(c1cccs1)N1CC(CO)CC1c1cccnc1
+41,9,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,10,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,11,O=C(c1ccsc1)N1CCCC1c1ccc(Cl)cc1
+41,12,O=C(c1cscn1)N1CCCCC1c1ccc(Cl)cc1
+41,13,O=C(c1cscn1)N1CCCCC1c1ccc(Cl)cc1
+41,14,O=c1nc(-c2ccc(Cl)cc2)cc(-c2cccnc2)[nH]1
+41,15,O=c1nc(-c2ccc(Cl)cc2)cc(-c2cccnc2)[nH]1
+41,16,O=c1nc(-c2ccc(Cl)cc2)cc(-c2cccnc2)[nH]1
+41,17,O=c1nc(-c2ccc(Cl)cc2)cc(-c2cccnc2)[nH]1
+41,18,O=c1nc(-c2ccc(Cl)cc2)cc(-c2cccnc2)[nH]1
+41,19,O=c1nc(-c2ccc(Cl)cc2)cc(-c2cccnc2)[nH]1
+41,20,O=c1nc(-c2ccc(Cl)cc2)cc(-c2cn[nH]c2)[nH]1
+42,0,CN(C)CCOC(=S)c1ccccc1
+42,1,CN(CCOC(=O)C(Cl)(Cl)Cl)c1ccccc1
+42,2,CN(CCOC(c1ccccc1)c1ccccc1)c1cccnc1
+42,3,CN(CCOC(c1ccccc1)c1ccccc1)c1cccnc1
+42,4,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,5,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,6,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,7,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,8,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,9,O=[N+]([O-])C=C(O)c1cccnc1
+42,10,O=[N+]([O-])c1ccccc1OCC(F)(F)F
+42,11,O=[N+]([O-])c1ccccc1OCC(F)(F)F
+42,12,O=[N+]([O-])c1cccc(OCC(F)(F)F)c1
+42,13,O=[N+]([O-])c1cccnc1OCc1ccc(Cl)cc1
+42,14,O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2)nc1
+42,15,O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2)nc1
+42,16,O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)nc1
+42,17,O=[N+]([O-])c1ccc(N(CCCl)CCCl)nc1
+42,18,O=[N+]([O-])c1ccc(N(CCCl)CCCl)nc1
+42,19,CN1CCC=C(C(OCc2ccc(Cl)cc2)c2cccnc2)C1
+42,20,Fc1ccc2c(c1)N(CCOc1ccc(Cl)cc1)CCO2
+43,0,CN(C)CC(O)c1ccccc1
+43,1,O=C(NCc1ccccc1)C(Cl)Cl
+43,2,O=C(NCc1ccccc1)C(Cl)Cl
+43,3,O=C(NCc1ccccc1)C(Cl)Cl
+43,4,O=C(NCc1ccccc1)C(Cl)Cl
+43,5,O=C(NCc1ccccc1)C(Cl)Cl
+43,6,O=C(NCc1ccccc1)C(Cl)Cl
+43,7,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,8,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,9,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,10,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,11,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,12,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,13,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,14,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,15,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,16,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+43,17,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1
+43,18,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1
+43,19,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1
+43,20,COc1c(C(=NO)c2cccnc2)cc(-c2ccccc2)cc1-c1ccccc1
+44,0,O=C(O)CCC(=O)O
+44,1,O=C(O)CCC(=O)O
+44,2,O=C(O)CCC(=O)O
+44,3,O=C(O)CCC(=O)O
+44,4,O=C(O)CCC(=O)O
+44,5,O=C(O)CCC(=O)O
+44,6,O=C(O)CCC(=O)O
+44,7,O=C(O)CCC(=O)O
+44,8,O=C(O)CCC(=O)O
+44,9,O=C(O)CCC(=O)O
+44,10,O=C(O)Cc1ccccc1[N+](=O)[O-]
+44,11,O=C(O)Cc1ccccc1[N+](=O)[O-]
+44,12,O=Cc1ccccc1C(=O)O
+44,13,O=Cc1ccccc1C(=O)O
+44,14,O=C(OCCc1ccccc1)c1ccccc1
+44,15,O=C(OCCc1ccccc1)c1ccccc1
+44,16,O=C(OCCc1ccccc1)c1ccccc1
+44,17,O=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,18,O=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,19,O=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,20,O=Cc1ccc(OC(=O)c2ccccc2)cc1
+45,0,O=C(CCCOc1ccccc1)NCc1cccnc1
+45,1,O=C(CCCOc1ccccc1)NCc1cccnc1
+45,2,O=C(CCCOc1ccccc1)NCc1cccnc1
+45,3,O=C(CCCOc1ccccc1)Nc1cccnc1N1CCOCC1
+45,4,O=C(CCc1ccco1)NCCN1CCOCC1
+45,5,O=C(CCc1ccco1)NCCN1CCOCC1
+45,6,O=C(CCc1ccco1)NCCN1CCOCC1
+45,7,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,8,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,9,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,10,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,11,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,12,O=C(Cc1ccccc1Cl)NCC1CCCN(Cc2ccco2)C1
+45,13,O=C(Cc1ccc(OCCN2CCOCC2)cc1)NCc1cccnc1
+45,14,O=C(Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)NCC1CCCO1
+45,15,O=C(c1ccc(COc2ccccc2Cl)cc1)N1CCC(NCc2cccnc2)CC1
+45,16,O=C(c1ccc(COc2ccccc2Cl)cc1)N1CCC(NCc2cccnc2)CC1
+45,17,O=C(c1ccc(COc2cccc(Cl)c2)cc1)N1CCC(NCc2cccnc2)CC1
+45,18,O=C(c1ccc(COc2cccc(Cl)c2)cc1)N1CCC(NCc2cccnc2)CC1
+45,19,O=C(c1ccc(Cn2cccn2)cc1)N1CCC(COc2cccc(Cl)c2)CC1
+45,20,O=C(c1ccc(Cn2nc(CO)c(Cl)c2C2CC2)cc1)N1CCCC1
+46,0,CC(C)CC(N)C(=O)NO
+46,1,CC(C)CC(N)C(=O)NO
+46,2,CC(C)CC(N)C(=O)NO
+46,3,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O
+46,4,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O
+46,5,CC(C)CC(NC(=O)c1ccc(F)cc1)C(=O)O
+46,6,CC(C)CC(NC(=O)c1ccc(F)cc1)C(=O)O
+46,7,CC(C)CC(NC(=O)c1ccc(F)cc1)C(=O)O
+46,8,CC(C)CC(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
+46,9,CC(C)c1ccc(OCC(=O)N2CCN(C)CC2)cc1
+46,10,CC(C)c1ccc(OCC(=O)N2CCN(C)CC2)cc1
+46,11,CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,12,CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,13,CC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
+46,14,CC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
+46,15,CC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
+46,16,CC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
+46,17,CC(C)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
+46,18,Cc1ccc(C2(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)CC2)cc1
+46,19,Cc1ccc(C2(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)CC2)cc1
+46,20,Cc1ccc(C(c2cnn(-c3ccc(F)cc3)c2)N(C)C)cc1
+47,0,CN(C)CCCC(C)(C)O
+47,1,CN(C)CCCC(C)(C)O
+47,2,CC(=O)SC(C)(C)CCCN(C)C
+47,3,CN(C)CCC(C)(C)C[N+](C)(C)C
+47,4,CN(C)CCC(C)(C)C[N+](C)(C)C
+47,5,CN(C)CCC(C)(C)SCc1ccccc1F
+47,6,CN(C)CCC(C)(C)SCc1ccccc1F
+47,7,CN(C)CCC(C)(C)Sc1ccccc1F
+47,8,CC(C(Cc1ccccc1F)CN(C)C)S(C)(=O)=O
+47,9,CC(C(Cc1ccccc1F)CN(C)C)S(C)(=O)=O
+47,10,CC(C(Cc1ccccc1F)CN(C)C)S(C)(=O)=O
+47,11,CC(C(Cc1ccccc1F)CN(C)C)S(C)(=O)=O
+47,12,CC(C(Cc1ccccc1F)CN(C)C)S(C)(=O)=O
+47,13,CN(C)CC(Cc1ccccc1F)C(=O)O
+47,14,CN(CCC(C)(C)C)Cc1c(S(C)(=O)=O)cc(F)c(F)c1F
+47,15,CN(CCC(C)(C)C)Cc1c(S(C)(=O)=O)cc(F)c(F)c1F
+47,16,CN(CCc1ccccc1F)C(CSc1ccc(Cl)cc1)C(=O)O
+47,17,CN(CCS(C)(=O)=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1
+47,18,FC(F)(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,19,Fc1cccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)c1
+47,20,FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
+48,0,CNCCCC(C)C
+48,1,CNCCCC(C)C
+48,2,OCCCC(c1ccccc1)c1ccccc1
+48,3,OCCCC(c1ccccc1)N1CCOCC1
+48,4,OCCCC(c1ccccc1)N1CCOCC1
+48,5,OCCCC(c1ccccc1)N1CCOCC1
+48,6,OCCCC(c1ccccc1)N1CCOCC1
+48,7,OCCCC(c1ccccc1)N1CCOCC1
+48,8,OCCCC(c1ccccc1)N1CCOCC1
+48,9,OCCCC(c1ccccc1)N1CCOCC1
+48,10,OCCC(c1ccccc1)c1ccccc1
+48,11,OCCC(c1ccccc1)c1ccccc1
+48,12,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,13,OCCC(c1ccc(Cl)cc1)N1CCOCC1
+48,14,OCCC(c1ccc(Cl)cc1)N1CCOCC1
+48,15,OCCC(c1ccc(Cl)cc1)N1CCOCC1
+48,16,Oc1ccc(CC(=S)N2CCOCC2)cc1
+48,17,Oc1ccc(CC(=S)N2CCOCC2)cc1
+48,18,Oc1ccc(CC(=S)N2CCOCC2)cc1
+48,19,Oc1ccc(CC(=S)N2CCOCC2)cc1
+48,20,Oc1ccc(CC(=S)N2CCOCC2)cc1
+49,0,CN(C)CC(C)(C)NCC=CCOc1ccc(C(F)(F)F)cc1
+49,1,CC(CN(C)C)NCC=Cc1ccc(OCc2ccccc2Cl)cc1
+49,2,CC(CN(C)C)NCC=Cc1ccc(OCc2cccc(Cl)c2)cc1
+49,3,CC(CN(C)C)NCC=Cc1ccc(OCc2cccc(Cl)c2)cc1
+49,4,CC(CN(C)C)NCC=Cc1ccc(OCc2ccc(Cl)cc2)cc1
+49,5,CN(C)CC(O)CNCCc1ccc(Cl)c(C=Cc2ccccc2)c1
+49,6,CN(C)CC(O)CNCCc1ccc(Cl)c(C=Cc2ccccc2)c1
+49,7,CN(C)CC(O)CNCCc1ccc(Cl)c(C=Cc2ccccc2)c1
+49,8,CN(C)Cc1cn(CCCNc2nc(-c3ccc(O)cc3)cc(-c3ccc(Cl)cc3)n2)nn1
+49,9,CN(C)Cc1cn(CCCNc2nc(-c3ccc(O)cc3)cc(-c3ccc(Cl)cc3)n2)nn1
+49,10,CN(C)Cc1cn(CCCNc2nc(-c3ccc(O)cc3)cc(-c3ccc(Cl)cc3)n2)nn1
+49,11,CN(C)Cc1cn(Cc2ccc(CNc3ccc(O)c4ncccc34)cc2)nn1
+49,12,OCCCN(Cc1ccc(OCc2ccc(Cl)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
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+50,16,OC(COc1ccc(F)cc1)CN1CCOCC1
+50,17,OC(COc1ccc(F)cc1)CN1CCOCC1
+50,18,Fc1ccc(OCc2cn[nH]n2)cc1Cl
+50,19,Fc1ccc(OCc2cn[nH]n2)cc1Cl
+50,20,Fc1ccc(-n2ncc(-c3ccco3)n2)cc1
+51,0,NC(CO)C(=O)O
+51,1,NC(CO)C(=O)O
+51,2,NC(CO)C(=O)O
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+51,14,NC(CO)C(F)(F)F
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+51,16,Nc1nccc(OCC(F)(F)F)n1
+51,17,Nc1nccc(OCc2ccccc2)n1
+51,18,Nc1nccc(OCc2ccccc2)n1
+51,19,Nc1nccc(OCc2ccccc2)n1
+51,20,Nc1nccc(OCc2ccccc2)n1
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+52,4,O=C(CCCCC(=O)Nc1ccccc1[N+](=O)[O-])NO
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+52,6,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1ccccc1F
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+52,8,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1ccccc1F
+52,9,O=C(CCCc1ccccc1[N+](=O)[O-])NCc1ccccc1F
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+52,12,O=C(CCc1ccccc1-c1ccccc1F)NCc1ccccc1O
+52,13,O=C(CCc1ccccc1-c1ccc(F)cc1)NCc1ccccc1O
+52,14,COc1ccc(CCC(=O)Nc2ccccc2-c2nnn[nH]2)cc1
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+53,1,NS(=O)(=O)c1ccccc1NC(=O)C(F)(F)F
+53,2,NS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1
+53,3,NS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1
+53,4,NS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1
+53,5,NS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1
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+53,13,NS(=O)(=O)c1ccc(NC(=O)c2n[nH]cc2Cl)cc1
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+53,15,NS(=O)(=O)c1ccc(NC(=O)c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1
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+54,1,CN(C)Cc1ccc(S(=O)(=O)NC2CCCC3(CCCCC3)C2)cc1S(=O)(=O)Nc1ccccn1
+54,2,CN(C)c1ccc(C=C(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
+54,3,CN(C)c1ccc(C(=O)Oc2ccccn2)cc1
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+54,20,Fc1ccc(-c2[nH]nc3nc(N4CCN(c5ccc(Cl)cc5)CC4)ccc23)cc1
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+55,2,CC(C)(C)Sc1nnc(C(c2ccccc2)c2ccccc2)o1
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+55,9,Cc1ccc(C(C)Sc2nnc(-c3cccc(C)c3)o2)cc1
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+55,11,Cc1ccc(-c2c(C(C)C)sc3nc(-c4ccc(F)cc4)nn23)cc1
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+55,15,COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=S)[nH]2)cc1
+55,16,COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=S)[nH]2)cc1
+55,17,COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(=S)[nH]2)cc1
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+56,1,COC(=O)CC(C)(CC(N)=O)c1ccccc1
+56,2,COC(=O)CC(C)(CC(N)=O)c1ccccc1
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+56,7,COC(=O)C(Cc1ccccc1)NC(C)Cc1ccc(Cl)cc1
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+56,14,COC(=O)Cc1nc(-c2ccc(OC)cc2)nn1Cc1ccccc1
+56,15,OC(CC(c1ccccc1)c1ccc(Cl)cc1)CN1CCN(Cc2ccccc2)CC1
+56,16,OC(CC(c1ccccc1)c1ccc(Cl)cc1)CN1CCN(Cc2ccccc2)CC1
+56,17,OC(CC(c1ccc(Cl)cc1)c1ccc(OCc2cccnc2)cc1)Cn1cncn1
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+56,20,OC(c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(Cl)cc2)nn1
+57,0,O=C(CCC(F)(F)F)c1ccccc1Cl
+57,1,O=C(CCC(F)(F)F)c1ccccc1Cl
+57,2,O=C(CCC(F)(F)F)c1ccccc1Cl
+57,3,O=C(CCc1ccccc1)c1ccccc1Cl
+57,4,O=C(CCc1ccccc1Cl)C(F)(F)F
+57,5,O=C(CCc1ccccc1Cl)c1cccc(O)c1
+57,6,O=C(CCc1cccc(Cl)c1)C(F)(F)F
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+57,9,O=C(Cc1cccc(Cl)c1)c1ccc(O)cc1
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+57,13,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
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+58,0,O=C(O)C=CC(=O)O
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+58,4,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
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+58,8,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,9,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,10,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
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+58,12,O=C(O)c1ccccc1[N+](=O)[O-]
+58,13,O=C(Oc1ccccc1C(=O)O)c1ccccc1F
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+58,17,O=C(Oc1cccc(-c2ccccc2)c1)c1ccc(F)cc1
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+58,19,O=C(Oc1cccc(-c2ccccc2)c1)c1ccc(F)cc1
+58,20,O=C(c1cccc(O)c1O)N1CCCC1
+59,0,O=C(NCc1ccccc1)C(Cl)(Cl)Cl
+59,1,O=C(NCc1ccccc1)C(Cl)(Cl)Cl
+59,2,O=C(NCc1ccccc1)C(Cl)(Cl)Cl
+59,3,O=C(NCc1ccccc1)C(Cl)(Cl)Cl
+59,4,O=C(NCc1ccccc1)C(Cl)(Cl)Cl
+59,5,O=C(NCc1ccccc1)C(Cl)(Cl)Cl
+59,6,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,7,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,8,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,9,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,10,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,11,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,12,O=C(Nc1ccccc1Cl)c1ccccc1O
+59,13,O=C(Nc1ccccc1Cl)c1ccccc1O
+59,14,O=C(Nc1cccc(Cl)c1)C1(c2ccccc2)CCCC1
+59,15,O=C(Nc1cccc(Cl)c1)c1ccccc1O
+59,16,O=C(Nc1ccc(Cl)cc1Cl)c1cccc(O)c1
+59,17,O=C(Nc1ccc2ocnc2c1)c1ccccc1
+59,18,O=C(Nc1ccc2ocnc2c1)c1ccccc1
+59,19,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccnc1
+59,20,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccnc1
+60,0,CNC(=O)CCCCCCC(O)CCl
+60,1,CNC(=O)CCCCCCC(O)CCl
+60,2,O=C(CCCCCC(O)P(=O)(O)O)Nc1ccccc1
+60,3,O=C(CCCCCC(F)(F)P(=O)(O)O)Nc1ccccc1
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+60,6,O=C(CCCCCC(F)(F)P(=O)(O)O)Nc1ccccc1
+60,7,O=C(CCCCCC(F)(F)P(=O)(O)O)Nc1ccccc1
+60,8,O=C(CCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,9,O=C(CCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,10,O=C(CCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,11,O=C(CCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,12,O=C(CCCCCOc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCOc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCOc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCOc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCOc1ccc(Cl)cc1)NO
+60,17,O=C(CCCc1cc(O)nc(O)n1)NCc1ccc(Cl)cc1
+60,18,O=C(CCc1cc(O)nc(-c2ccc(Cl)cc2)n1)NCc1ccccc1
+60,19,O=C(CCc1nnc(COc2ccc(Cl)cc2)[nH]1)NCc1cccnc1
+60,20,O=C(CCc1nnc(COc2ccc(Cl)cc2)[nH]1)NCc1cccnc1
+61,0,CN(C)CCCNC(=O)c1ccc(-c2c(F)cccc2Cl)o1
+61,1,CN(C)CCCNC(=O)C1=C2CCCCC2=NCC1O
+61,2,CN(C)CCc1nc(-c2ccccc2OC(F)(F)F)no1
+61,3,CN(CCCOC(=O)c1ccccc1F)C1CCc2cccnc2C1
+61,4,CN(CCCOc1ccccc1F)C(=O)c1cccc(Br)n1
+61,5,CN(CCCOc1ccccc1F)C(=O)c1cccc(Br)n1
+61,6,Cn1nccc1CC(=O)NCc1cccc(F)c1F
+61,7,O=C(COCc1ccc([N+](=O)[O-])cc1)Nc1cccc(F)c1
+61,8,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(-c2nn[nH]n2)c1
+61,9,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(-c2nn[nH]n2)c1
+61,10,O=[N+]([O-])c1ccc(CN2CCCC(COc3cccc(F)c3)C2)cc1
+61,11,O=[N+]([O-])c1ccc(CN2CCCC(COc3cccc(F)c3)C2)cc1
+61,12,O=[N+]([O-])c1ccc(CN2CCCC(COc3cccc(F)c3)C2)cc1
+61,13,O=[N+]([O-])c1ccc(-c2noc(CNc3cccc(F)c3F)n2)cc1
+61,14,O=[N+]([O-])c1ccc(-c2noc(CNc3ccc(F)cc3Cl)n2)cc1
+61,15,O=[N+]([O-])c1ccc(-c2noc(Cn3ccc(-c4ccc(F)cc4)n3)n2)cc1
+61,16,O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)cc1
+61,17,O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)cc1
+61,18,O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)cc1
+61,19,O=[N+]([O-])c1ccc(-c2n[nH]c3cc(OCc4ccc(F)cc4F)ccc23)cc1
+61,20,O=[N+]([O-])c1ccc2[nH]cc(-c3noc(-c4ccc(OCc5cccc(F)c5)cc4)n3)c2c1
+62,0,O=C(NCC(F)(F)F)c1c(O)cccc1S
+62,1,O=C(NCC(F)(F)F)c1c(O)cccc1S
+62,2,O=C(NCC(F)(F)F)c1c(O)cccc1S
+62,3,O=C(NCC(F)(F)F)c1c(O)c(O)c(O)c(O)c1S(=O)(=O)c1ccccc1
+62,4,O=C(NCC(F)(F)F)c1c(O)c(O)c(O)c(O)c1S(=O)(=O)c1ccccc1
+62,5,O=C(NCc1ccccc1F)C(O)(c1ccccc1)C1CCC1
+62,6,O=C(NCc1ccccc1F)C(O)(c1ccccc1)C1CCC1
+62,7,O=C(NCc1cccc(F)c1)C(O)c1ccccc1
+62,8,O=C(NCc1cccc(F)c1)c1nocc1-c1ccccc1
+62,9,O=C(Nc1cccc(F)c1)c1nocc1-c1ccccc1
+62,10,O=C(Nc1cccc(F)c1)c1nocc1-c1ccccc1
+62,11,O=C(Nc1cccc(C(F)(F)F)c1)C1CCC1
+62,12,O=C(Nc1cccc(C(F)(F)F)c1)C1CCC1
+62,13,O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(O)C1
+62,14,O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(O)C1
+62,15,O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(O)C1
+62,16,O=C(Nc1ccc(C(F)(F)F)cc1)c1cnn2ccccc12
+62,17,O=C(Nc1ccc(C(F)(F)F)cc1)c1cnn2ccccc12
+62,18,O=c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c2[nH]ncc12
+62,19,O=c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c2[nH]ncc12
+62,20,O=c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c2[nH]ncc12
+63,0,CCCCCCCC(=O)NC(C)C
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,6,CCCCCCC(=O)Nc1ccc(Cl)cc1
+63,7,CCCCCCC(=O)Nc1ccc(Cl)cc1
+63,8,CCCCCC(=O)c1ccc(OC)cc1OC
+63,9,CCCCCC(=O)c1ccc(OC)cc1OC
+63,10,CCCCC(CC(=O)Nc1ccc(Cl)cc1)C(=O)O
+63,11,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,12,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,13,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,14,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,15,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,16,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)nc2)cc1
+63,17,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)nc2)cc1
+63,18,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)nc2)cc1
+63,19,CCCC(C(=O)c1ccc(OC)c(OC)c1)n1ccnc1
+63,20,CCCC(c1ccc(C(=O)O)cc1)n1ccnc1
+64,0,CCC(C)(CC)C(=O)NCc1ccccc1
+64,1,CCC(C)(CC)C(=O)NCc1ccccc1
+64,2,CCC(C)(CC)C(=O)NCc1ccccc1
+64,3,CCC(C)(CC)C(N)=O
+64,4,CCC(C)(CC)C(N)=O
+64,5,CCC(C)(CC)C(N)=O
+64,6,CCC(C)(CC)C(N)=O
+64,7,CCC(C)(CC)C(N)=O
+64,8,CCC(C)C(C)N
+64,9,CCC(C)C(C)N
+64,10,CCC(C)C(CO)NC
+64,11,CCC(C)C(CO)NCc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(CC)CN(C)C
+64,14,CCC(CC)N(Cc1ccccc1)Cc1ccccc1
+64,15,CCC(CC)N(Cc1ccccc1)Cc1ccccc1
+64,16,CCC(CC)N(Cc1ccccc1)Cc1ccccc1
+64,17,CCC1(CC)OC2CCCN2C1=S
+64,18,CCC1(CC)OCN(Cc2ccccc2)C1=O
+64,19,CCC1(Cc2ccccc2)OC(=S)NC1=O
+64,20,CCC(c1ccc(-c2ccccc2)cc1)N1CCOCC1
+65,0,CCCCCCCCCC(=O)O
+65,1,CCCCCCCCCC(=O)O
+65,2,CCCCCCCCC(=O)NC(C)C
+65,3,CCOC(=O)CCCC(=O)NCc1ccccc1
+65,4,CCOC(=O)CCCC(=O)NCc1ccccc1
+65,5,CCOC(=O)CCCC(=O)Nc1ccccc1
+65,6,CCOC(=O)CCCC(=O)Nc1ccccc1
+65,7,CCOC(=O)CCCC(=O)Nc1ccccc1
+65,8,CCOC(=O)CCC(Cc1ccccc1)NC(C)=O
+65,9,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,10,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,11,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,12,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1
+65,13,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1
+65,14,COc1ccc(CC(Cc2ccccc2)NC(C)=O)cc1
+65,15,COc1ccc(CC(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
+65,16,COc1ccc(CC(Cc2ccccc2)N(C)C)cc1
+65,17,COc1ccc(CC(Cc2ccccc2)N(C)C)cc1
+65,18,COc1ccc(CC(Cc2ccccc2)N(C)C)cc1
+65,19,COc1ccc(CC(c2ccccc2C)N(C)C)cc1
+65,20,COc1ccc(CC(c2ccccc2C)N(C)C)cc1
+66,0,COc1cc(C=CC(=O)Nc2ccccc2C)cc(OC)c1OC
+66,1,COc1cc(C=CC(=O)Nc2ccccc2C)cc(OC)c1OC
+66,2,COc1ccc(CNC(=O)c2cccc3c(C)cccc23)c(OC)c1
+66,3,COc1ccc(CNC(=O)c2cccc3c(C)cc(C)cc23)c(OC)c1
+66,4,COc1ccc(CNC(=O)c2cccc3c(C)cc(C)cc23)c(OC)c1
+66,5,COc1ccc(CNc2nc(-c3ccccc3O)nc3ccccc23)cc1OC
+66,6,COc1ccc(CN(Cc2ccccc2Cl)Cc2cc3ccc(OC)cc3oc2=O)cc1
+66,7,COc1ccc(CN(Cc2ccccc2Cl)Cc2cc3ccc(OC)cc3oc2=O)cc1
+66,8,COc1ccc(CN2C(=S)NC(C)=C(C(=O)Nc3ccccc3Cl)C2c2ccccc2)cc1
+66,9,COc1ccc(CN2CC3C(CON3C)C2c2ccccc2OC)cc1
+66,10,COc1ccc(Cn2nc(-c3ccccc3Cl)c(CO)cc2=O)cc1
+66,11,COc1ccc(Cn2nc(-c3ccccc3Cl)c(CO)cc2=O)cc1
+66,12,COc1ccc(C2CN(Cc3cc4c(cc3OC)OCO4)CC2NC(C)=O)cc1
+66,13,COc1ccc(C2CN(Cc3cc4c(cc3OC)OCO4)CC2NC(C)=O)cc1
+66,14,COc1ccc(C2CN(Cc3cc4c(cc3OC)OCO4)CC2NC(C)=O)cc1
+66,15,COc1ccc(C2CC(c3cccc(NC(=O)c4ccccc4Cl)c3)=NN2c2ccccc2)cc1
+66,16,COc1ccc(C2=NN(c3ccccc3C(=O)O)C(c3ccc(Br)cc3)C2)cc1
+66,17,COc1ccc(C2=NN(c3ccccc3-c3c(O)c4ccccc4oc3=O)C(c3ccc(Cl)cc3)C2)cc1
+66,18,c1ccc(-c2cc(NCc3cccc(CN4CCOCC4)c3)c3nncn3n2)cc1
+66,19,O=c1[nH]nc(-c2ccccc2)cc1Nc1cccc(-c2ccnc3ccnn23)c1
+66,20,O=c1[nH]nc(-c2ccccc2)cc1Nc1cccc(-c2ccnc3ccnn23)c1
+67,0,COC(=O)CCC(O)CO
+67,1,O=C(O)CC(NCCO)c1ccccc1
+67,2,O=C(O)CC(NCCO)c1ccccc1
+67,3,O=C(O)CC(NCCO)c1ccccc1
+67,4,O=C(NCCCO)C(Cl)Cl
+67,5,O=C(NCCCO)C(Cl)Cl
+67,6,O=C(NCCCO)C(Cl)Cl
+67,7,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,8,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,9,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,10,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,11,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,12,O=C(COC(=O)c1ccccc1)NCC1CC1
+67,13,O=C(COC(=O)c1ccccc1)NCC1CCCO1
+67,14,O=C(COC(=O)c1ccccc1)NCC1CCCO1
+67,15,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,16,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,17,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,18,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,19,O=C(COC(c1ccccc1)c1ccccc1)N1CCCC1
+67,20,O=C(COC(c1ccccc1)c1ccccc1)N1CCCC1
+68,0,CC(C)CC(=O)NCC1CCN(c2nnc(-c3ccccc3Cl)o2)CC1
+68,1,CC(C)CC(=O)Nc1nc2ccc(-c3cccnc3OCC3CC3)cc2[nH]1
+68,2,CC(C)CC(=O)Nc1nc2ccc(-c3cccnc3OCC3CC3)cc2[nH]1
+68,3,CC(C)CC(=O)N1CCC(N2CCN(CCc3cccc(Cl)c3F)CC2)CC1
+68,4,CC(C)c1nnc(CN2CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)o1
+68,5,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,6,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,7,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,8,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,9,CC(C)c1ccc(S(=O)(=O)NCC2CCCN(Cc3cccc(Cl)c3Cl)C2)cc1
+68,10,CC(C)c1ccc2oc(-c3ccc(N4CCN(CCCNS(C)(=O)=O)CC4)cc3Cl)nc2c1
+68,11,CC(C)c1ccc2oc(-c3ccc(N4CCN(CCCNS(C)(=O)=O)CC4)cc3Cl)nc2c1
+68,12,Cc1nc(CCN2CCN(c3cccc(Cl)c3CNCCO)CC2)cs1
+68,13,Cc1nc(-c2ccc(CN3CCN(CCn4cc(C(F)(F)F)cn4)C(C)C3)cc2)cs1
+68,14,Cc1cccc(-c2csc(N3CCN(CCCN4CCc5cc(Cl)c(F)cc5C4)CC3)n2)c1
+68,15,Cc1ccc(-c2csc(N3CCN(CCCN4CCc5cc(Cl)c(F)cc5C4)CC3)n2)cc1
+68,16,Cc1ccc(-c2cc(N3CCN(CCCN4CCc5cc(F)ccc5C4)CC3)n3nccc3n2)cc1
+68,17,Cc1ccc(-c2cc(N3CCN(CCCN4CCc5cc(F)ccc5C4)CC3)n3ncc(C#N)c3n2)cc1
+68,18,Cc1ccc(-c2cn3nc(-c4ccc(F)cc4)cc3nc2NCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
+68,19,Cc1ccc(-c2cnc3c(-c4ccc(CN5CCN(CCO)CC5)cc4)cnn3c2)cc1
+68,20,Cc1ccc(-c2cnc3c(-c4ccc(CN5CCN(CCO)CC5)cc4)cnn3c2)cc1
+69,0,CC(C)NC(=O)C=Cc1cccc(Cl)c1
+69,1,CC(C)NC(=O)C=Cc1cccc(Cl)c1
+69,2,CC(C)NC(=O)C=Cc1ccc(Cl)cc1
+69,3,CC(C)NC(=O)C=Cc1ccc(Cl)cc1
+69,4,CC(C)NC(=O)C=Cc1ccc(Cl)cc1
+69,5,CC(C)NC(=O)C=Cc1ccc(Cl)cc1Cl
+69,6,CC(C)NC(=O)C=Cc1ccc(Cl)c(Cl)c1
+69,7,CC(C)NC(=O)C=Cc1ccc(Cl)c(Cl)c1
+69,8,CC(C)NC(=O)C=Cc1ccc(Cl)c(Cl)c1
+69,9,CC(C)Nc1nc(C(Br)c2ccccc2)nc2ccccc12
+69,10,CC(C)N1CCCC1CNC(=O)c1ccc(Br)cc1
+69,11,CC(C)N1CCCC1CNC(=O)c1ccc(Br)cc1
+69,12,CC(C)N1CCCC1CNC(=O)c1ccc(Br)cc1
+69,13,CC(C)N1CCC(Cn2nc(-c3ccc(Cl)cc3)oc2=O)C1
+69,14,CC(C)N1CCC(Cn2nc(-c3ccc(Cl)cc3)oc2=O)C1
+69,15,CC(C)n1nc(-c2ccc(Br)cc2)c2c(N)ncnc21
+69,16,Cc1ccc(N(Cc2oc(CCl)cc(=O)c2O)c2nc3ccccc3s2)cc1
+69,17,Cc1ccc(-n2nc(C=Cc3ccc(Cl)cc3)ccc2=O)cc1
+69,18,Cc1ccc(-n2nc(C(=O)NCc3ccc(Cl)cc3)c3c4ccccc4n(C)c3c2=O)cc1
+69,19,Cc1ccc(-n2nc(-c3nnc(-c4ccc(Br)cc4)o3)ccc2=O)cc1
+69,20,Cc1ccc(-n2nc(-c3nnc(-c4ccc(Br)cc4)o3)ccc2=O)cc1
+70,0,CNC(=O)COC(O)P(=O)(O)O
+70,1,CNC(=O)COC(O)P(=O)(O)O
+70,2,CNC(=S)OCCOC
+70,3,CNC(=S)Oc1ccccc1
+70,4,CNC(=S)Oc1ccccc1
+70,5,CNC(=S)Oc1ccccc1
+70,6,CNC(=S)Oc1ccccc1
+70,7,CNC(=S)Oc1ccccc1
+70,8,CNC(=S)Oc1ccc(O)cc1
+70,9,CNC(=S)Oc1ccc(O)cc1
+70,10,CNC(=S)Oc1ccc(OC)cc1
+70,11,CNC(=S)Oc1ccc(OC)cc1
+70,12,O=[N+]([O-])C1=CC=CC(O)C1
+70,13,O=[N+]([O-])C1=CC=CC(O)C1
+70,14,O=[N+]([O-])C1=CC=CC(O)C1
+70,15,O=[N+]([O-])c1ccc(O)c2ccccc12
+70,16,O=[N+]([O-])c1ccc(O)c2ccccc12
+70,17,O=P(Oc1ccccc1)(Oc1ccccc1)c1cccc(O)c1
+70,18,O=P(Oc1ccccc1)(Oc1ccc(O)cc1)c1cccc(O)c1
+70,19,O=P(Oc1ccccc1)(Oc1ccc(O)cc1)c1cccc(O)c1
+70,20,O=P(Oc1ccccc1)(Oc1ccc(O)cc1)c1ccc(O)cc1Oc1cccc2ccccc12
+71,0,CN(C)CC=Cc1ccccc1
+71,1,CN(C)CC=Cc1ccccc1
+71,2,CC(C)(N)C(=O)c1ccccc1
+71,3,CC(C)(N)C(=O)c1ccccc1
+71,4,CC(C)(N)C(=O)c1ccccc1
+71,5,CC(C)NCc1ccccc1
+71,6,CC(C)NCc1ccccc1
+71,7,CC(C)NCc1ccccc1
+71,8,CC(C)NCc1ccccc1
+71,9,COC(=O)C=Cc1ccccc1
+71,10,COC(=O)C=Cc1ccccc1
+71,11,COC(=O)C=Cc1ccccc1
+71,12,S=C(NCc1ccc(Cl)cc1)Nc1ccccc1
+71,13,S=C(NCc1ccc(Cl)cc1)Nc1ccccc1
+71,14,COC(=O)c1c(Cl)c(N)c(C)c(Cl)c1Cl
+71,15,COc1cc(OC)c(-c2n[nH]c(=S)[nH]2)cc1OC
+71,16,COc1cc(-c2n[nH]c(=S)[nH]2)cc(OC)c1OC
+71,17,COc1cc(-c2n[nH]c(=S)[nH]2)cc(OC)c1OC
+71,18,COc1cc(-c2nn(-c3ccccc3)c(=S)[nH]2)cc(OC)c1OC
+71,19,COc1cc(-c2nn(-c3ccccc3)c(=S)[nH]2)cc(OC)c1OC
+71,20,COc1cc(-c2nn(-c3ccccc3)c(=S)[nH]2)cc(OC)c1OC
+72,0,O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1
+72,1,O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1
+72,2,O=C(COC(=O)c1ccccc1Cl)Nc1cccnc1
+72,3,O=C(COC(=O)c1ccccc1Cl)Nc1cccnc1
+72,4,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,5,O=C(NC(c1ccccc1)c1ccco1)c1ccccc1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Nc1ccccc1Cl)c1ccco1
+72,9,O=C(c1ccco1)N1CCOCC1
+72,10,O=C(c1ccco1)N1CCOCC1
+72,11,O=C(c1ccco1)N1CCOCC1
+72,12,O=C(c1ccco1)N1CCOCC1
+72,13,O=C(c1occc1Br)N1CCOCC1
+72,14,O=C(c1occc1Br)N1CCOCC1
+72,15,O=C(c1occc1Br)N1CCOCC1
+72,16,O=C(c1occc1Br)N1CCOCC1
+72,17,O=C(c1ccc(OC(F)F)cc1)N1CCOCC1
+72,18,O=C(c1ccc(OC(F)F)cc1)N1CCOCC1
+72,19,O=C(c1ccc(Oc2cccnc2)cc1)[N+](=O)[O-]
+72,20,O=C(c1ccccc1)c1ccc(Oc2cccnc2)cc1
+73,0,CC(C)CNC(C)CO
+73,1,CC(C)NCC(O)C(F)(F)F
+73,2,CC(C)NCC(O)C(F)(F)F
+73,3,CC(C)NCC(O)C(F)(F)F
+73,4,CC(C)NCC(O)C(F)(F)F
+73,5,CC(C)NCC(O)C(F)(F)F
+73,6,CC(CO)NCC(F)(F)F
+73,7,CC(CO)NCC(F)(F)F
+73,8,CC(CO)NCC(F)(F)F
+73,9,CC(COCC(F)(F)F)N1CCOCC1
+73,10,CC(COCC(F)(F)F)N1CCOCC1
+73,11,CC(COC(c1ccccc1)c1cccnc1)N(C)C
+73,12,CC(COC(c1ccccc1)c1cccnc1)N(C)C
+73,13,CC(CN(C)Cc1cccnc1)Oc1ccc(F)cc1
+73,14,CC(CN(C)Cc1cccnc1)Oc1ccc(F)cc1
+73,15,CC(CN(Cc1cccnc1)C(C)C)Oc1ccc(F)cc1
+73,16,CC(c1nc(C(N)=O)no1)N1CCOCC1
+73,17,Cc1noc(C(C)NC(=O)c2cccnc2)n1
+73,18,Cc1noc(C(C)Nc2cnccn2)n1
+73,19,Cc1noc(C(C)Nc2cnccn2)n1
+73,20,Cc1noc(C(C)Nc2ccnc(Oc3ccc(F)cc3)n2)n1
+74,0,CN(C)CC=CC(C)(O)c1ccccc1
+74,1,CN(C)CC=CC(C)(O)c1ccccc1
+74,2,CN(C)CC=CC(C)(O)c1ccccc1
+74,3,CN(C)CC=C(c1ccccc1)c1c(Cl)cccc1Cl
+74,4,CN(CC=Cc1ccccc1)CC(O)c1ccccc1
+74,5,CN(CCOc1c(Cl)c(O)c(C(C)(C)C)c(-c2ccccc2)c1C(C)(C)C)c1ccccc1
+74,6,CN(Cc1ccco1)Cc1ccccc1[N+](=O)[O-]
+74,7,CN(Cc1ccco1)Cc1ccccc1C(F)(F)F
+74,8,CN(Cc1ccco1)Cc1ccccc1C(F)(F)F
+74,9,CN(Cc1cccc(C(F)(F)F)c1)Cc1ccco1
+74,10,CN(Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2)o1
+74,11,CN(Cc1ccccc1)Cc1ccc(-c2cccc(Cl)c2)o1
+74,12,CN(Cc1ccccc1)Cc1ccc(-c2ccc(Cl)cc2)o1
+74,13,CN(Cc1ccccc1)Cc1ccc(-c2ccc3ccccc3c2)o1
+74,14,Cn1cc(C(C=Cc2ccc(Cl)cc2)=NNc2ccccc2)cn1
+74,15,Cn1cc(-c2nc3cc(C(=O)O)ccc3o2)cn1
+74,16,Cn1cc(-c2cnnc(NCc3ccc(Cl)cc3)n2)cn1
+74,17,Cn1cc(-c2cnnc(N3CCC(c4ccccc4)CC3)n2)cn1
+74,18,Cn1cc(-c2cnnc(N3CCC(c4ccccc4)CC3)n2)cn1
+74,19,Cn1cc(-c2cnnc(N3CCC(c4ccccc4)CC3)n2)cn1
+74,20,Cn1cc(-c2cnnc(N3CCC(c4ccccc4)CC3)n2)cn1
+75,0,CN(C)C=C[N+](=O)[O-]
+75,1,O=C(NC(=S)Nc1ccccc1F)c1ccccc1
+75,2,O=C(NC(=S)Nc1ccccc1F)c1ccccc1
+75,3,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,4,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,5,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,6,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,7,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,8,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,9,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,10,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,11,O=C(NN=C(c1ccccn1)c1ccccc1F)c1ccccc1F
+75,12,O=C(NN=C(c1ccccn1)c1ccccc1F)c1ccccc1F
+75,13,O=C(NNc1ccccc1F)c1ccco1
+75,14,O=C(NNc1ccccc1F)c1ccco1
+75,15,O=C(NNc1ccccc1F)c1ccco1
+75,16,O=C(NNc1ccccc1F)c1ccc(Br)o1
+75,17,O=C(Nc1ccc2nc(-c3ccccc3F)oc2c1)c1ccncc1
+75,18,O=C(Nc1ccc2nc(-c3ccccc3F)oc2c1)c1ccncc1
+75,19,O=c1cccnn1-c1c(F)cccc1F
+75,20,O=c1cccnn1-c1c(F)cccc1F
+76,0,CC(C)CC=CCC(C)C
+76,1,CC(C)CC=CCC(C)C
+76,2,CC(C)C=CCC(C)C
+76,3,CC(C)C=CCC(C)C
+76,4,S=C(NCCCc1ccccc1)OCc1ccccc1
+76,5,S=C(NCCCc1ccccc1)Oc1ccccc1
+76,6,S=C(NCCCc1ccccc1)Oc1ccccc1
+76,7,S=C(NCCCc1ccccc1)Oc1ccccc1
+76,8,S=C(NCCCc1ccccc1)Oc1ccccc1
+76,9,S=C(NCCCc1ccccc1)Oc1ccccc1
+76,10,ONC(=S)NCCCc1ccccc1
+76,11,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,12,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,13,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,14,OCC(CC=Cc1ccccc1)c1ccccc1
+76,15,O=C(C=Cc1c(O)c2c(c(O)c1Br)OCCCO2)c1ccccc1
+76,16,Oc1cccc(C2(Cc3ccccc3)SCCCS2)c1Br
+76,17,Oc1cccc(C2(Cc3ccccc3)SCCCS2)c1Br
+76,18,Oc1cc(C2(Cc3ccccc3)SCCCS2)ccc1Br
+76,19,Oc1ccc(C2SCC(c3ccccc3)CS2)cc1
+76,20,Oc1ccc(C2SCC(c3ccccc3)CS2)cc1
+77,0,O=C(CCCc1ccccc1)NC(CCl)C(=O)O
+77,1,O=C(CCCc1ccccc1)NC(CCl)C(=O)O
+77,2,O=C(CCCc1ccccc1)NC(c1ccccc1)c1ccco1
+77,3,O=C(CCc1ccccc1)NCc1ccco1
+77,4,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,5,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,6,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,7,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,8,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,9,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,10,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,11,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,12,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,13,O=C(Cc1ccccc1Cl)NCc1ccco1
+77,14,O=C(Cc1ccccc1Cl)NCc1ccco1
+77,15,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,16,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,17,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,18,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,19,O=C(Cc1cc2c(cc1Cl)OCO2)N1CCCC(c2ccccc2)C1
+77,20,O=C(c1ccc(-c2ccco2)cc1)N1CCC(c2ccccc2Cl)C1
+78,0,CC(C)(C)C(=O)NCc1ccc(Cl)cc1
+78,1,CC(C)(C)C(=O)NCc1ccc(Cl)cc1
+78,2,CC(C)(C)C(=O)NCc1ccc(Cl)cc1
+78,3,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,4,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,5,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,6,CC(C)(C)C(N)C(=O)O
+78,7,CC(C)(C)C(NC(=O)c1ccncc1)c1ccc(F)cc1
+78,8,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,9,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,10,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,11,COC(Cc1ccc(Cl)cc1)C(=O)Nc1ccncc1
+78,12,COC(Cc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1
+78,13,COC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1
+78,14,COc1cccc(C(C)(O)CN2CCOCC2)c1
+78,15,COc1cccc(C(C#N)N2CCc3ccccc3C2)c1
+78,16,COc1cccc(C(C#N)N2CCc3ccccc3C2)c1
+78,17,COc1ccc(C(C#N)N2CCc3ccccc3C2)cc1
+78,18,COc1ccc(C(C#N)N2CCc3ccccc3C2)cc1
+78,19,COc1ccc(C(c2ccc(F)cc2)N2CCC(O)CC2)cc1
+78,20,COc1ccc(-c2oc(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
+79,0,CC(C)(C)C=CC(C)(C)C
+79,1,CC(C)(C)C=CC(C)(C)C
+79,2,CC(C)(C)SCCC(=O)O
+79,3,CC(C)(C)SCCC(=O)O
+79,4,CC(C)C=CCC(C)C
+79,5,CC(C)=CCCC(C)C
+79,6,CC(C)=CCCC(C)C
+79,7,CC(C)=CCCC(C)C
+79,8,COC(=O)CCC(C)C
+79,9,COc1c(C)c(C(C)=O)c(OC)c(OC)c1OC
+79,10,COc1cc(C(C)=O)c(OC)cc1Cc1ccccc1
+79,11,COc1cc(C(C)Cc2ccccc2)c(OC)c(OC)c1OC
+79,12,COc1cc(C(C)Cc2ccccc2)cc(OC)c1O
+79,13,COc1cc(C(Cc2ccccc2)c2ccccc2)cc(OC)c1OC
+79,14,COc1cc(C(Cc2ccccc2)c2ccccc2)cc(OC)c1OC
+79,15,COc1cc(C(Cc2ccccc2)c2ccccc2)cc(OC)c1OC
+79,16,COc1cc(-c2nnc(-c3ccccc3)o2)cc(OC)c1OC
+79,17,COc1cc(-c2nnc(-c3ccccc3)o2)cc(OC)c1OC
+79,18,COc1cc(-c2cc(=S)ss2)cc(OC)c1OC
+79,19,COc1cc(-c2cc(=S)ss2)cc(OC)c1OC
+79,20,COc1cc(-c2cc(=S)ss2)ccc1O
+80,0,O=C(C=Cc1ccccc1)Nc1ccccc1Cl
+80,1,O=C(C=Cc1ccccc1)Nc1ccccc1Cl
+80,2,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,3,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,4,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,5,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,6,O=C(O)c1cccc(NC(=O)c2ccccc2)c1
+80,7,O=C(O)c1cccc(NC(=O)c2ccccc2)c1
+80,8,O=C(O)c1ccc(NC(=O)c2ccccc2)cc1
+80,9,O=C(NCc1ccccc1Br)c1cccs1
+80,10,O=C(Nc1ccccc1C(=O)O)c1ccccc1
+80,11,O=C(Nc1ccccc1C(=O)O)c1ccccc1
+80,12,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,13,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,14,O=S(=O)(Nc1ccccc1Cl)c1ccccc1Br
+80,15,O=S(=O)(Nc1ccccc1Cl)c1ccccc1Br
+80,16,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,17,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,18,O=C(c1cccc(Br)c1)N1CCN(c2ccccc2)CC1
+80,19,O=C(c1cccc(Br)c1)N1CCN(c2ccccc2)CC1
+80,20,O=C(c1ccc(Br)cc1Nc1ccccc1)N1CCOCC1
+81,0,COc1cc(NC(=O)Cc2ccccc2O)c(OC)c(OC)c1
+81,1,COc1cc(Cl)c(OC)c(NC(=O)Cc2ccccc2O)c1
+81,2,COc1ccccc1NC(=O)C=Cc1c(Cl)cccc1Cl
+81,3,COc1ccccc1NC(=O)C=Cc1c(Cl)cccc1Cl
+81,4,COc1ccccc1NC(=O)C=Cc1c(Cl)cccc1Cl
+81,5,COc1ccccc1NC(=O)c1ccccc1OCC(N)=O
+81,6,COc1ccccc1NC(=O)c1ccccc1OCC(N)=O
+81,7,COc1ccccc1NC(=O)c1cnc(Nc2c(Cl)cccc2Cl)nc1
+81,8,COc1ccccc1NC(=O)c1ccccc1OCC(N)=O
+81,9,COc1ccccc1NC(=O)c1ccccc1OCC(N)=O
+81,10,COc1ccccc1N(CC(=O)Nc1ccccc1C)S(C)(=O)=O
+81,11,COc1ccccc1N(CC(=O)Nc1cccc(C)c1)S(C)(=O)=O
+81,12,COc1cccc(N(CC(=O)Nc2cccc(C)c2)S(C)(=O)=O)c1
+81,13,COc1cccc(N(Cc2ccc3ccccc3c2)C(=O)CN2CCOCC2)c1
+81,14,COc1cccc(N(Cc2ccc3ccccc3c2)C(=O)CN2CCOCC2)c1
+81,15,COc1cccc(N(Cc2ccc3ccccc3c2)C(=O)CN2CCOCC2)c1
+81,16,COc1cccc(-n2nc3ccc(C(=O)N(C)Cc4ccccc4)cc3n2)c1
+81,17,COc1cccc(-n2nc3ccc(C(=O)Nc4cccc(Cl)c4)cc3n2)c1
+81,18,COc1cccc(-n2nc3ccc(C(=O)Nc4cccc(Cl)c4)cc3n2)c1
+81,19,COc1ccc(NC(=O)c2nn(-c3cccc(OC)c3)c(=O)c3c2c2ccccc2n3C)cc1
+81,20,COc1ccc(NC(=O)c2nn(-c3cccc(OC)c3)c(=O)c3c2c2ccccc2n3C)cc1
+82,0,O=C(C=Cc1ccccc1)Nc1cccnc1
+82,1,O=C(C=Cc1ccccc1)n1ccnc1
+82,2,O=C(C=Cc1ccccc1)n1ccnc1
+82,3,O=C(C=Cc1ccccc1)n1ccnc1
+82,4,O=C(CSc1ccccc1)Nc1cccnc1
+82,5,O=C(CSc1ccccc1)Nc1cccnc1
+82,6,COc1cccc(C=C(C#N)c2ccccc2)c1
+82,7,COc1cccc(CNC(C)=O)c1
+82,8,COc1cccc(C=Nc2cccnc2)c1
+82,9,COc1cccc(C=Nc2cccnc2)c1
+82,10,COc1cccc(C=Nc2cccnc2)c1
+82,11,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,12,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,13,c1ccc(-c2ccc(Nc3cccnc3)cc2)cc1
+82,14,c1ccc(-c2ccc(Nc3cccnc3)cc2)cc1
+82,15,c1ccc(-c2ccc(Nc3cccnc3)cc2)cc1
+82,16,c1ccc(-c2ccc(Nc3cccnc3)cc2)cc1
+82,17,c1ccc(-c2ccc(Nc3cccnc3)cc2)cc1
+82,18,c1ccc(-c2ccc(Nc3cccnc3)cc2)cc1
+82,19,c1ccc(-c2ccc(-n3cccn3)cc2)cc1
+82,20,c1ccc(-c2ccc(-n3cccn3)cc2)cc1
+83,0,CC(C)CC(=O)NC(C)c1cccnc1
+83,1,CC(C)CC(=O)NC(C)c1cccnc1
+83,2,CC(C)=CCC(O)C(C)Cl
+83,3,CC(C)=CCC(O)C(C)Cl
+83,4,CC(CC(=O)O)n1ncnn1
+83,5,CC(CC(=O)O)n1ncnn1
+83,6,CC(CC(=O)O)n1ncnn1
+83,7,Cc1nonc1CC(=O)N(C)C
+83,8,Cc1nonc1CC(=O)N(C)C
+83,9,Cc1nonc1CC(=O)N(C)c1cccnc1
+83,10,Cc1nonc1CC(=O)N(C)c1cccnc1
+83,11,Cc1nonc1CC(=O)N(C)c1cccnc1
+83,12,Cc1nonc1C(C#N)N(C)C
+83,13,Cc1cccc(-c2nnc(SCC(=O)O)o2)c1
+83,14,Cc1cccc(-c2nnc(SCC(=O)O)o2)c1
+83,15,Cc1ccc(-c2nnc(C(O)c3ccncc3)o2)cc1
+83,16,Cc1ccc(-c2nnc(C(O)c3ccncc3)o2)cc1
+83,17,Cc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
+83,18,Cc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
+83,19,Cc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
+83,20,Cc1ccc(-c2noc(C(C)NS(=O)(=O)C3CC3)n2)cc1
+84,0,CN(C)CCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+84,1,CN(C)CCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+84,2,CN(C)CCC(O)c1ccccc1Cl
+84,3,CN(C)CC=Cc1c(Cl)cccc1Cl
+84,4,CN(C)CC=Cc1c(Cl)cccc1Cl
+84,5,O=C(NCc1c(Cl)cccc1Cl)c1ccccc1Cl
+84,6,O=C(NCc1c(Cl)cccc1Cl)c1ccccc1Cl
+84,7,O=C(NCc1c(Cl)cccc1Cl)c1cccc(Cl)c1
+84,8,O=C(NCc1c(Cl)cccc1Cl)c1cccc(Cl)c1
+84,9,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,10,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,11,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,12,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,13,O=C(NCc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1
+84,14,O=C(Nc1ccc(Cl)cc1Cl)c1csnn1
+84,15,O=C(Nc1ccc(Cl)cc1Cl)c1csnn1
+84,16,O=C(Nc1ccc(Cl)c(Cl)c1)c1csnn1
+84,17,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1
+84,18,COc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1OC
+84,19,COc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1OC
+84,20,COc1ccc(N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1
+85,0,COC(=O)c1[nH]c2ccc(Cl)cc2c1C(O)c1cccc(Cl)c1
+85,1,COC(=O)c1[nH]c2ccc(Cl)cc2c1C(O)c1cccc(Cl)c1
+85,2,COC(=O)c1[nH]c2c(Cl)cccc2c1C(O)c1ccc(Cl)cc1
+85,3,COC(=O)c1[nH]c2c(Cl)cccc2c1C(O)c1ccc(Cl)cc1
+85,4,COC(=O)c1[nH]c2cc(Cl)ccc2c1C(O)c1ccc(Cl)cc1
+85,5,COC(=O)c1[nH]c2ccc(Br)cc2c1C(O)c1ccc(Cl)cc1
+85,6,COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Br)o1
+85,7,COC1CCC2(COC(C)=O)Cc3cnn(-c4ccc(Cl)cc4)c3C=C2C1
+85,8,COc1ccc2oc(C(=O)N3CCC(CO)C(O)C3)c(C)c2c1
+85,9,COc1ccc2oc(C(=O)N3CCC(CO)C(O)C3)c(C)c2c1
+85,10,COc1ccc2oc(C(=O)N3CCC4(CO)CN(C)CC4C3)cc2c1
+85,11,COc1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=Nc1c(n[nH]c1COC(C)=O)N2
+85,12,COc1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=Nc1c(n[nH]c1COC(C)=O)N2
+85,13,COc1ccc2c(c1)C(c1ccc(OCc3ccc(Cl)cn3)cc1)=Nc1c(n[nH]c1O)N2
+85,14,COc1ccc2c(c1)C(c1ccc(OCc3ccc4ccccc4n3)cc1)=NCC(=O)N2
+85,15,COc1ccc2c(c1)C(c1ccc(OCc3ccc4ccccc4n3)cc1)=Nc1c(n[nH]c1Cl)N2
+85,16,COc1ccc2[nH]c(=O)c(-c3nc4ccc(OCc5ccccn5)cc4o3)cc2c1
+85,17,COc1ccc2[nH]c(=O)c(-c3[nH]c4ccccc4c3-c3ccc(Br)o3)cc2c1
+85,18,COc1ccc2[nH]c(=O)c(-c3[nH]c4ccccc4c3-c3ccc(Br)o3)cc2c1
+85,19,COc1ccc2[nH]c(=O)c(-c3[nH]c4ccccc4c3-c3ccc(Br)o3)cc2c1
+85,20,COc1ccc2[nH]c(=O)c(-c3[nH]c4ccccc4c3-c3ccc(Br)o3)cc2c1
+86,0,O=C(NCc1ccccc1)c1occc1[N+](=O)[O-]
+86,1,COc1c(O)cc2c(c1C)CC(C)(C)O2
+86,2,COc1ccccc1C(=O)O
+86,3,COc1ccccc1C(=O)O
+86,4,COc1cc2ccccc2cc1C(=O)O
+86,5,COc1cc2ccccc2cc1C(=O)O
+86,6,COc1cc2ccccc2cc1C(=O)O
+86,7,COc1ccccc1C(=O)N1CCCc2ccccc21
+86,8,COc1ccccc1C(=O)N1CCCc2ccccc21
+86,9,COc1ccc(-c2ccccc2OC)cc1OC
+86,10,COc1ccc(-c2ccccc2OC)cc1OC
+86,11,COc1ccccc1-c1ccc(OC(C)=O)cc1
+86,12,COc1ccccc1-c1ccc(OC(C)=O)c(F)c1
+86,13,COc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(C)=O
+86,14,COc1ccccc1C1c2nc[nH]c2-c2ccccc2N1C(=O)c1ccc(F)cc1
+86,15,COc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(F)cc1
+86,16,COc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(F)cc1
+86,17,COc1cccc(C2=CCN(C(=O)c3ccc(F)cc3)CC2)c1
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+87,0,CC(C)(C)NCC(O)C[N+](C)(C)C
+87,1,C=CC(C)(O)CCNC(=O)[N+](=O)[O-]
+87,2,C=CC(C)(O)C=CC(=N)N
+87,3,C=CC(C)(O)C=CC(=N)N
+87,4,C=CC(C)(O)C=CC(=N)N
+87,5,C=CC(C)OCCN(C)C
+87,6,COc1c(C)c(C=NO)c(O)c([N+](=O)[O-])c1C
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+87,8,COc1c(C=NNC(N)=S)c(OC)c2occc2c1OC
+87,9,COc1c(C=NNC(N)=S)c(OC)c2occc2c1OC
+87,10,COc1c(C=NNC(N)=S)c(OC)c2occc2c1OC
+87,11,COc1c(C=NNC(N)=S)c(OC)c2occc2c1OC
+87,12,COc1c(C=NNC(N)=S)c(OC)c2occc2c1OC
+87,13,COc1cc(C=NNC(=S)Nc2ccccc2)ccc1O
+87,14,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1O
+87,15,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1O
+87,16,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1OC
+87,17,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1OC
+87,18,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1OC
+87,19,COc1ccc(C=NNC(=S)Nc2ccc(Cl)cc2)cc1
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+88,2,COc1ccccc1CN(Cc1ccco1)C(=O)c1ccccc1C
+88,3,COc1ccccc1CN(Cc1ccco1)C(=O)c1cccc(C(F)(F)F)c1
+88,4,COc1ccccc1CN(Cc1ccccc1Cl)C(=O)C1COc2ccccc2O1
+88,5,COc1ccccc1CN(Cc1cccc(Cl)c1)C(=O)C1COc2ccccc2O1
+88,6,COc1ccccc1CN(Cc1cccc(Cl)c1)C(=O)C1COc2ccccc2O1
+88,7,COc1cccc(CN(Cc2cccc(Cl)c2)C(=O)C2COc3ccccc3O2)c1
+88,8,COc1cccc(C2CN(C(=O)c3c(C)noc3C)CC2C(=O)O)c1
+88,9,COc1cccc(C2CN(C(=O)c3c(C)noc3C)CC2C(=O)O)c1
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+88,11,COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]2)c1
+88,12,COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]2)c1
+88,13,COc1cccc(-c2nnc3c4ccc(C(F)(F)F)cc4c(-c4ccc(Cl)cc4)nn23)c1
+88,14,COc1cccc(-c2nnc3ccc(-c4ccc(OC)c(OC)c4)nn23)c1
+88,15,COc1ccc(-c2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1OC
+88,16,COc1ccc(-c2nnc3c(C(=O)O)cc(-c4ccc(OC)c(OC)c4)nn23)cc1
+88,17,COc1ccc(-c2nnc3c(-c4ccc(Cl)cc4)cc(-c4ccc(OC)c(OC)c4)nn23)cc1
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+88,19,COc1ccc(-c2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)nn23)cc1
+88,20,COc1ccc(-c2[nH]nc3c2C(c2ccc(OC)c(OCC#N)c2)NC3=O)cc1
+89,0,O=C(NCC(F)(F)F)c1ccccc1Cl
+89,1,O=C(NCC(F)(F)F)c1ccccc1Cl
+89,2,O=C(NCC(F)(F)F)c1ccccc1Cl
+89,3,O=C(NC(Cc1ccccc1)P(=O)(O)O)c1ccccc1Cl
+89,4,O=C(NC(c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1Cl
+89,5,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,6,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,7,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,8,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,9,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,10,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,11,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,12,O=C1NCCN1Cc1cccc(Cl)c1
+89,13,O=C1NCCN1Cc1cccc(Cl)c1
+89,14,O=C1NCCN1Cc1cccc(Cl)c1
+89,15,O=C1NCCN1Cc1cccc(Cl)c1
+89,16,O=C1NCCN1Cc1ccc(Cl)cc1Cl
+89,17,O=c1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2[nH]1
+89,18,O=c1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2[nH]1
+89,19,O=c1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2[nH]1
+89,20,O=c1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2[nH]1
+90,0,COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(OC)c1O
+90,1,COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(OC)c1O
+90,2,COc1c(OC(=O)c2ccccc2Cl)cc(OC)c2occc12
+90,3,COc1c(OC(=O)c2ccccc2Cl)cc(OC)c2occc12
+90,4,COc1cccc(OC(=O)c2cccc(Cl)c2)c1
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+90,7,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
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+90,16,COc1ccc2[nH]c3c(=O)n(C)c(=O)n(C)c3c2c1
+90,17,COc1ccc(-n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
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+90,19,COc1ccc(-n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
+90,20,COc1ccc(-n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
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+91,1,O=P(O)(O)CCC(O)(P(=O)(O)O)P(=O)(O)O
+91,2,O=P(O)(O)CCC(O)(P(=O)(O)O)P(=O)(O)O
+91,3,O=P(O)(O)COC(CO)CP(=O)(O)O
+91,4,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,5,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,6,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,7,O=P(O)(O)C(F)(F)CCOC1OC(CO)C(O)C(O)C1O
+91,8,O=P(O)(O)C(F)(F)CC1C(O)C(O)C(O)C(O)C1O
+91,9,C[S+]([O-])CC(O)C#Cc1ccc(F)c(F)c1
+91,10,C[S+]([O-])CC(O)C#Cc1ccc(F)c(F)c1
+91,11,CC1CC(OC2OC(C[S+](C)[O-])C(O)C(O)C2O)C(O)C(O)(CO)C1O
+91,12,C[S+]([O-])CC1OC(OC2CC3(C)C(C)(C)C4(CCC[N+]4(C)C)CCC3(O)C(C)(C)C2O)C(O)C(O)C1O
+91,13,C[S+]([O-])CC1OC(OC2CC3C4CC5OC56CC=C(Cl)CC6(C)C4CCC3(C)C(O)C2O)C(O)C(O)C1O
+91,14,C[S+]([O-])CC1OC(OC2CCC3(C)C(=CCC4C5CC(O)C(=O)C5(C)CC(O)C43)C2)C(O)C(O)C1O
+91,15,C[S+]([O-])CC1OC(OC2CCC3(C)C(=CCC4C5CC(O)C(=O)C5CC(O)C43)C2)C(O)C(O)C1O
+91,16,C[S+]([O-])c1ccc(C(C#N)OC2OC(CO)C(O)C(O)C2O)cc1
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+92,8,CC(C)CN(Cc1ccccc1C(F)(F)F)c1ncc(-c2ccccc2)s1
+92,9,CC(C)CN1CCOC(c2ccnc(-c3cccc(C(F)(F)F)c3)n2)C1
+92,10,CC(C)CN1CCOC(c2ccnc(-c3cccc(C(F)(F)F)c3)n2)C1
+92,11,CC(C)CN1CCOC(c2ccnc(-c3cccc(C(F)(F)F)c3)n2)C1
+92,12,CCC(c1ccc(-c2cc(Nc3cccc(C)c3)ncn2)cc1)N1CCOCC1
+92,13,CCC(c1ccc(-c2cc(Nc3cccc(C)c3)ncn2)cc1)N1CCOCC1
+92,14,Cc1ccc(C(Cn2nc(-c3cccc(C)c3)ccc2=O)N2CCOCC2)cc1
+92,15,Cc1ccc(C(c2cccc(-c3cnc(N)nc3)c2)N2CCOCC2)cc1
+92,16,Cc1ccc(C(c2cccc(-c3cnc4ccnn4c3)c2)N2CCOCC2)cc1
+92,17,Cc1ccc(C(c2cccc(-c3cnc4ccnn4c3)c2)N2CCOCC2)cc1
+92,18,Cc1ccc(C(c2cccc(-c3cnc4ccnn4c3)c2)N2CCOCC2)cc1
+92,19,Cc1ccc(C(c2ccc3c(cnn3CCC#N)c2)n2ccnc2)cc1
+92,20,Cc1ccc(-c2ccc3nnc(-c4ccc(C(C)(C)C)cc4)n3n2)cc1
+93,0,CC(C)CN=C(S)NCC(C)C
+93,1,CC(C)CN=C(S)NCC(C)C
+93,2,CC(C)CN=C(S)NCC(C)C
+93,3,CC(C)CN=C(S)NCC(C)(C)C
+93,4,CC(C)CN=C(S)NCc1c(Cl)cccc1Cl
+93,5,Cc1cc(C)c(NC(=S)NCc2ccco2)c(C)c1
+93,6,Cc1ccc(C)c(N=C(S)NCC(C)C)c1
+93,7,Cc1ccc(C)c(N=C(S)NCC(C)C)c1
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+93,9,Cc1ccc(C=NNC(=S)NCc2ccccc2)cc1
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+93,11,Cc1ccc(C(O)CNCc2c(Cl)cccc2Cl)cc1
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+93,15,Clc1ccc(N(Cc2ccccc2)Cc2cc3ccccc3nc2Cl)cc1
+93,16,FC(F)(F)c1ccc(OCc2cnn(-c3ccc(Cl)cc3)n2)cc1
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+93,18,Clc1ccc(-n2nc3ccc(Cc4ccccc4)cc3n2)cc1Cl
+93,19,Clc1ccc(-n2nc3ccc(Cc4ccccc4)cc3n2)cc1Cl
+93,20,Clc1ccc(Cc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1
+94,0,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,1,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,2,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,3,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,4,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,5,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,6,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+94,7,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+94,8,O=C(COc1cccc(Cl)c1)Nc1ccccc1
+94,9,O=C(COc1cccc(Cl)c1)N1CCOCC1
+94,10,O=C(COc1ccc(Cl)cc1)N1CCOCC1
+94,11,O=C(c1ccc(F)cc1)N1CCC(O)CC1
+94,12,O=C(c1ccc(F)cc1)N1CCC(O)CC1
+94,13,O=C(c1ccc(F)cc1)N1CCC(O)CC1
+94,14,O=C(c1ccc(F)cc1Cl)N1CCC(O)CC1
+94,15,O=C(c1ccc(F)cc1)c1ccc(Oc2cccnc2)cc1
+94,16,O=C1C=C(N2CCOCC2)c2ccccc2C1=O
+94,17,O=C1C=C(N2CCOCC2)c2ccccc2C1=O
+94,18,O=C1C=C(N2CCOCC2)CC(c2ccc(O)cc2)C1
+94,19,O=C1C=C(N2CCOCC2)CC(c2ccc(O)cc2)C1
+94,20,O=C1CCCc2c1cnn2Cc1ccc(F)cc1
+95,0,NCCC(=O)Nc1ccccn1
+95,1,NCCC(=O)Nc1ccccn1
+95,2,NCCC(=O)Nc1ccccn1
+95,3,NCCC(=O)Nc1ccccn1
+95,4,NCCC(=O)Nc1ccccn1
+95,5,NCCC(=O)Nc1ccccn1
+95,6,NCCC(=O)Nc1ccccn1
+95,7,NCCC(=O)Nc1ccccn1
+95,8,NCC(CO)c1ccc(Cl)cc1
+95,9,NCC(COc1ccc(Cl)cc1)c1ccncc1
+95,10,Nc1ccc(C=CC(=O)O)cc1
+95,11,Nc1ccc(C=Cc2ccccn2)cc1
+95,12,Nc1ccc(C(=O)Nc2ccccn2)cc1
+95,13,Nc1ccc(C(=O)Nc2ccc(Br)cn2)cc1
+95,14,Nc1ccc(C(=O)Nc2ccc(Br)cn2)cc1
+95,15,Nc1ccc(C(=O)Nc2ccc(Br)cn2)cc1
+95,16,Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1
+95,17,Fc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1
+95,18,Fc1ccc(-c2cc(COc3ccc(Cl)cc3)n[nH]2)cc1
+95,19,Fc1ccc(-c2cc(NCc3cccnc3)n3nccc3n2)cc1
+95,20,Fc1ccc(-c2cc(NCc3cccnc3)n3nccc3n2)cc1
+96,0,CCOC(=O)C=Cc1c(C)cccc1O
+96,1,COCc1nnc(NC(=O)c2ccccc2OC)s1
+96,2,COc1cc(C=CC(=O)NO)ccc1O
+96,3,COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1O
+96,4,COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1O
+96,5,COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1O
+96,6,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,7,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,8,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,9,COc1cc(-c2cn(Cc3ccccc3O)nn2)ccc1O
+96,10,COc1ccc(C2=NOC(=C3C(=O)c4c(C)cccc4N(C)C3=O)N2)cc1
+96,11,COc1ccc(C2=NOC(=C3C(=O)c4c(C)cccc4N(C)C3=O)N2)cc1
+96,12,COc1ccc(-c2cc(=O)c3ccccc3n2Cc2ccccc2OC)cc1
+96,13,COc1ccc(C2=C3C(=O)N(C)C(=O)N=C3CC(c3ccccc3OC)N2C)cc1
+96,14,COc1ccc(C2=CC(=NO)CC(c3cccc(OC)c3)N2C)cc1
+96,15,COc1ccc(C2=CC(=NO)CC(c3cccc(OC)c3)N2C)cc1
+96,16,COc1ccc(C2=CC(=NO)CC(c3cccc(OC)c3)N2C)cc1
+96,17,O=c1[nH]nc(-c2ccccc2)cc1NCc1cccc(Oc2ccccc2)c1
+96,18,O=c1[nH]nc(-c2ccccc2)cc1NCc1cccc(Oc2ccccc2)c1
+96,19,Oc1cc(Cl)c(NCc2cnn3nc(-c4ccccc4)ccc23)cc1O
+96,20,c1ccc(COc2ccc(-c3cnn4nc(-c5ccccc5)ccc34)cc2)cc1
+97,0,O=C(CCC(F)(F)F)Nc1ccccn1
+97,1,O=C(CCc1cccc(Cl)c1)c1cccnc1
+97,2,O=C(CCc1ccc(Cl)cc1)c1cccnc1
+97,3,O=C(CCc1ccc(Cl)cc1)c1cccnc1
+97,4,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,5,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,6,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,7,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,8,O=C(Cc1ccc(Cl)cc1Cl)c1cccnc1
+97,9,O=C(Cc1ccc(Cl)cc1Cl)c1cccnc1
+97,10,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,11,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,12,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,13,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,14,O=C(c1ccc(-c2ccc(Cl)cc2)nc1)C(F)(F)F
+97,15,O=C(c1ccc(-c2ccc(Cl)cc2)cn1)C(F)(F)F
+97,16,O=C(c1ccc(-c2ccc(Cl)cc2)cn1)C(F)(F)F
+97,17,c1cncc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)c1
+97,18,c1cncc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)c1
+97,19,Clc1ccc(-c2cc(-c3cccnc3)nc(N3CCOCC3)n2)cc1
+97,20,Clc1ccc(-c2cc(-c3cccnc3)ncn2)cc1Cl
+98,0,CCN(CC)CCCC(=O)O
+98,1,COCCCNCCc1ccccc1
+98,2,COCCCNCCc1ccccc1
+98,3,COCCCNC(=O)Cc1ccccc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..981c295b088f583640be5bf813cf6bf8467cf815
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_1.csv
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+36,7,NCCCCN1CCOC(=O)C1
+36,8,NCCCCN1CCOC(=O)C1
+36,9,NCCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
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+37,13,O=C(Cc1ccc(F)cc1)N1CCCC(c2cccnc2)C1
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+39,1,C=CCNC(=S)Nc1ccc(C)cc1
+39,2,C=CCNC(=S)Nc1ccc(F)cc1
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+39,4,C=CCNC(=S)Nc1ccc(F)cc1
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+39,11,C=CCN(Cc1ccc(F)cc1)C(=O)OCC
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+39,14,C=CCN1CC(c2ccc(OC)cc2)C(O)(OC)C1
+39,15,C=CCN1CC(=O)C(OC)C1C
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+39,19,CCCc1ccc(OP(=O)(OC)OC)c(O)c1
+39,20,CCCc1ccc(OP(=O)(OC)OC)c(O)c1
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+41,4,CN(Cc1nccs1)C(=O)c1ccc(Cl)cc1
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+41,12,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cc1ccccc1
+41,13,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cc1ccccc1
+41,14,O=[N+]([O-])c1cc(Cl)c(-c2ccccc2)c(CO)c1
+41,15,O=[N+]([O-])c1cc(Cl)c(-c2ccccc2)c(CO)c1
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+41,19,Cn1c(=O)c(-c2ccc(Cl)cc2)c(CO)c2ccccc21
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+42,4,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,5,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,6,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,7,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,8,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,9,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
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+42,12,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)C1CC1
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+42,14,CN(CC1CC1)C(=O)c1ccc(Cl)cc1
+42,15,CN(CC1CC1)C(=O)c1ccc(Cl)cc1
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+43,2,O=C(NCC(F)(F)F)c1ccccc1
+43,3,O=C(NCC(F)(F)F)c1ccccc1
+43,4,O=C(NCC(F)(F)F)c1ccccc1
+43,5,O=C(NCC(F)(F)F)c1ccccc1
+43,6,O=C(NCC(F)(F)F)c1ccccc1
+43,7,O=C(NCC(F)(F)F)c1ccccc1
+43,8,O=C(NCc1ccccc1)C(F)(F)F
+43,9,O=C(NCc1ccccc1)C(F)(F)F
+43,10,O=C(NCc1ccccc1)C(F)(F)F
+43,11,O=C(NCc1ccccc1)c1ccco1
+43,12,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,13,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,14,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,15,CNC(c1ccccc1)P(=O)(O)O
+43,16,CNC(c1ccccc1)P(=O)(O)O
+43,17,CNC(c1ccccc1)P(=O)(O)O
+43,18,CN(Cc1ccccc1)C1(c2ccccc2)CCC1
+43,19,CN(Cc1ccccc1)C1(c2ccccc2)CC1
+43,20,CN(Cc1ccccc1)OC(=O)c1ccccc1
+44,0,O=C(O)CCC(=O)Nc1ccccc1
+44,1,O=C(O)CCC(=O)Nc1ccccc1
+44,2,O=C(O)CCC(=O)Nc1ccccc1
+44,3,O=C(O)CCC(=O)Nc1ccccc1
+44,4,O=C(O)CCC(=O)Nc1ccccc1
+44,5,O=C(O)CCC(=O)Nc1ccccc1
+44,6,O=C(O)CCC(=O)Nc1ccccc1
+44,7,O=C(O)CCC(=O)O
+44,8,O=C(O)CCC(=O)O
+44,9,O=C(O)CCC(=O)O
+44,10,O=C(O)CCC(=O)O
+44,11,O=C(O)CCC(=O)O
+44,12,O=C(O)CCC(=O)O
+44,13,O=Cc1c(O)c(O)c(O)c(CC(=O)O)c1O
+44,14,O=Cc1cc(O)c(O)c(O)c1CC(=O)O
+44,15,O=C(O)Cc1ccccc1O
+44,16,O=C(O)Cc1ccccc1O
+44,17,O=C(OCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(OCCc1ccccc1)c1ccccc1O
+44,19,O=C(OCCc1ccccc1)c1ccccc1O
+44,20,O=C(OCCc1ccccc1)c1ccccc1O
+45,0,O=C(CCCNC(=O)c1ccco1)Nc1ccccc1Cl
+45,1,O=C(CCCNC(=O)c1ccco1)Nc1ccccc1Cl
+45,2,O=C(CCC(=O)Nc1ccccc1Cl)Nc1cccnc1
+45,3,O=C(CCC(=O)Nc1c(O)cccc1C(F)(F)F)Nc1cccnc1
+45,4,O=C(CCC(Nc1ccccc1)C(=O)O)Nc1ccncc1Cl
+45,5,O=C(CCC(Nc1ccccc1)C(=O)O)Nc1ccncc1Cl
+45,6,O=C(CCc1ccco1)NCCn1cccn1
+45,7,O=C(Cc1ccccc1Cl)NCCNC(=O)c1ccco1
+45,8,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,9,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,10,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,11,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,12,O=C(Cc1ccccc1Cl)NCCOc1ccccc1CN1CCCCC1
+45,13,O=C(Cc1ccccc1Cl)NCC1OC(n2cnc3c(Nc4ccccc4)ncnc32)C(O)C1O
+45,14,O=C(Cc1ccccc1Cl)NCC1OC(n2cnc3c(Nc4ccccc4)ncnc32)C(O)C1O
+45,15,O=C(Cc1ccccc1Cl)NCC1OC(n2cnc3c(Nc4ccccc4)ncnc32)C(O)C1O
+45,16,O=C(Cc1ccccc1Cl)NCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
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+45,18,O=C(c1cc(Cl)ccc1OCCc1ccccc1)N1CCC(n2ccnn2)CC1
+45,19,COc1cc(C(CCO)c2cccc(OCCN3CCOCC3)c2)ccc1O
+45,20,COc1cc(C(CCO)c2cccc(OCCN3CCOCC3)c2)ccc1O
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+46,1,CC(C)CC(NC(=O)C(N)CC(=O)O)C(F)(F)F
+46,2,CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
+46,3,CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
+46,4,CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
+46,5,CC(C)CC(NC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)O
+46,6,CC(C)CC(NC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)O
+46,7,CC(C)CC(NC(=O)c1ccc(F)cc1)C(=O)O
+46,8,CC(C)CC(NC(=O)c1ccc(F)cc1)C(=O)O
+46,9,CC(C)CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)O
+46,10,CC(C)CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)O
+46,11,CC(C)c1ccc(C(=O)NC(C)c2ccc(F)cc2)cc1
+46,12,CC(C)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
+46,13,CC(C)c1ccc(OCC(=O)Nc2ccc(F)cc2Cl)cc1
+46,14,CC(C)c1ccc(OCC(=O)Nc2ccc(F)cc2Cl)cc1
+46,15,CC(C)c1ccc(OCC(=O)Nc2ccc(F)cc2Cl)cc1
+46,16,CC(C)c1ccc(OCC(=O)Nc2ccc(F)cc2Cl)cc1
+46,17,CC(CC(O)(c1ccc(F)cc1)c1cc(O)c(O)c(O)c1)C(=O)O
+46,18,CC(Cc1ccc(O)c(O)c1)C(=O)O
+46,19,Cc1noc(C)c1CC(=O)N(C)c1ccc(F)cc1
+46,20,Cc1cc(CC(C)NS(=O)(=O)c2ccc(F)cc2)on1
+47,0,CN(C)CCCC(C)(C)C(N)=O
+47,1,CC(=O)SC(C)(C)CCCN(C)C
+47,2,CN(C)CCC(C)(C)C(C)(C)Sc1ccccc1
+47,3,CN(C)CCC(C)(C)C(C)(C)Sc1ccccc1
+47,4,CN(C)CCC(C)(C)C(C)(C)S(C)(=O)=O
+47,5,CN(C)CCC(C)(C)c1c(F)c(F)c(F)c(F)c1F
+47,6,CN(C)CCC(C)(C)SCc1ccccc1F
+47,7,CN(C)CCC(C)(C)SCc1ccccc1F
+47,8,NC(CCC(F)(F)F)C(=O)O
+47,9,NC(CCC(F)(F)F)(C(=O)O)C(F)(F)F
+47,10,NC(CCC(F)(F)F)(C(=O)O)c1c(F)cc(F)cc1F
+47,11,NC(CCC(F)(F)F)(C(=O)O)c1ccccc1F
+47,12,NC(CCC(F)(F)F)(C(=O)O)c1ccccc1F
+47,13,NC(CCC(F)(F)F)(C(=O)O)c1ccccc1F
+47,14,NC(CCc1ccccc1F)(C(=O)O)C(F)(F)F
+47,15,NC(CCc1ccccc1F)(C(=O)O)C(F)(F)F
+47,16,NC(Cc1ccccc1F)(C(=O)O)C(F)(F)C(F)(F)F
+47,17,CC(CC(C)(C)C)SCc1ccccc1F
+47,18,CC(Cc1ccc(F)cc1)C(C)(Cc1ccccc1O)S(C)(=O)=O
+47,19,CC(Cc1ccc(F)cc1)C(C)(Cc1ccccc1O)S(C)(=O)=O
+47,20,CC(Cc1ccc(F)cc1)C(C)(Cc1ccccc1O)S(C)(=O)=O
+48,0,O=C(CCNC(=O)c1ccccc1)c1ccccc1
+48,1,O=C(CCNC(=O)c1ccccc1)c1ccccc1
+48,2,O=C(NC(CCCO)C(F)(F)F)c1ccccc1
+48,3,O=C(NC(CCCO)C(F)(F)F)c1ccccc1
+48,4,NC(CCCO)c1ccccc1
+48,5,NC(CCCO)P(=O)(O)O
+48,6,NC(CCCO)P(=O)(O)O
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+56,0,O=C(CCC(F)(F)F)Nc1nnc(-c2ccccc2)o1
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+57,0,O=C(CCC(F)(F)F)Nc1ccccn1
+57,1,O=C(CCC(F)(F)F)Nc1ccccn1
+57,2,O=C(CCC(F)(F)F)Nc1ccccc1Cl
+57,3,O=C(CCC(F)(F)F)Nc1ccccc1Cl
+57,4,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,5,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(Cl)c1)C(F)(F)F
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+58,4,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
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+58,8,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,9,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,10,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,11,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,12,O=C(NCc1ccccc1[N+](=O)[O-])C1CCCO1
+58,13,O=C(NCc1ccccc1[N+](=O)[O-])C1CCCO1
+58,14,O=C(O)c1c(I)c(O)c(I)c(C(=O)O)c1I
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+59,1,O=C(CNC(=O)c1ccccc1)Nc1ccccn1
+59,2,O=C(CNC(=O)c1ccccc1)Nc1ccccn1
+59,3,O=C(CNC(=O)c1ccccc1)Nc1ccccn1
+59,4,O=C(CNC(=O)c1ccccc1)Nc1ccccc1F
+59,5,O=C(NCc1ccccc1)C1(N2CCOCC2)CCCCC1
+59,6,O=C(NCc1ccccc1)C1(N2CCOCC2)CCCCC1
+59,7,O=C(NCc1c(F)cccc1Cl)C1(N2CCOCC2)CCCCC1
+59,8,O=C(Nc1c(F)cccc1F)C(c1ccccc1)N1CCOCC1
+59,9,O=C(Nc1c(F)cccc1F)C(O)c1ccccc1
+59,10,O=C(Nc1ccccc1F)C(O)c1ccccc1
+59,11,O=C(Nc1ccccc1F)C(O)c1ccccc1
+59,12,O=C(Nc1ccccc1F)C(O)c1ccccc1
+59,13,O=C(Nc1ccccc1F)c1ccco1
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+59,20,COc1ccc2ccccc2c1C(=O)O
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+60,13,O=C(CCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,14,CCCCCCCCCCP(=O)(O)OCCO
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+61,20,Cn1cc(CC(=O)OCc2cccc(F)c2F)c2cc(Br)ccc21
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+62,1,O=C(NCC(F)(F)F)c1c(F)ccc(F)c1S(=O)(=O)N1CCCCC1
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+62,4,O=C(NCC(F)(F)F)c1c(F)ccc(F)c1S(=O)(=O)N1CCCCC1
+62,5,O=C(NCc1cccc(F)c1)C(O)c1ccccc1
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+62,7,O=C(NCc1cccc(F)c1)C(O)c1ccccc1
+62,8,O=C(NCc1cccc(F)c1)C(O)(c1ccccc1)C1CCC1
+62,9,O=C(NCc1cccc(F)c1)c1nocc1-c1ccccc1
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+62,20,CN1CC(C(=O)O)C(c2ccc(O)cc2)CC1=O
+63,0,CCCCCCCC(=O)NC(C)c1ccccc1
+63,1,CCCCCCCC(=O)NC(C)c1ccccc1
+63,2,CCCCCCCC(=O)NC(C)c1ccccc1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,4,CCCCCCC(=O)NC(C)c1ccccc1
+63,5,CCCCCCC(=O)Nc1ccc(Cl)cc1
+63,6,CCCCCCC(=O)Nc1ccc(Cl)cc1
+63,7,CCCCCCC(=O)Nc1ccc(Cl)cc1
+63,8,CCCCCC(=O)c1ccc(N)cc1
+63,9,CCCCCC(=O)c1ccc(N)cc1
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+63,11,CCCCC(=O)c1ccc(OC)cc1OC
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+63,13,CCCCC(=O)c1ccc(OC)c(OC)c1
+63,14,CCCC(C)CC(=O)Nc1ccc(F)cc1
+63,15,CCCC(C)CC(=O)Nc1ccc(F)cc1
+63,16,CCCC(=O)CC(O)c1ccc(F)cc1
+63,17,CCCC(=O)c1ccc(OC)c(OC)c1
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+64,4,CCC(C)(CC)C(N)=O
+64,5,CCC(C)(CC)C(N)=O
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+64,7,CCC(C)C(N)Cc1ccccc1
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+65,7,CCCCCCC(=O)NCc1ccccc1
+65,8,CCCCCC(=O)NCCc1ccccc1
+65,9,CCCCCC(=O)NCCc1ccccc1
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+66,2,COc1ccc(CNC(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)cc1
+66,3,COc1ccc(CNC(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)cc1
+66,4,COc1ccc(CNC(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)cc1
+66,5,COc1ccc(CNC(=O)c2cccc3c(C)cc(C)cc23)cc1
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+66,7,COc1ccc(CNc2c(Nc3ccccc3C(C)C)c(=O)c2=O)cc1
+66,8,COc1ccc(CNc2c(Nc3ccccc3C(C)C)c(=O)c2=O)cc1
+66,9,COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(Cc3ccccc3C)c2=O)cc1
+66,10,COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(Cc3ccccc3C)c2=O)cc1
+66,11,COc1ccc(Cn2c(=O)c3c4c(sc3n(Cc3ccc5c(c3)OCO5)c2=O)CCCC4)cc1
+66,12,COc1ccc(Cn2c(=O)c3c4c(sc3n(Cc3ccc5c(c3)OCO5)c2=O)CCCC4)cc1
+66,13,COc1ccc(Cn2nc(-c3ccccc3Br)c(CO)c(C)c2=O)cc1
+66,14,COc1ccc(Cn2nc(-c3ccccc3Br)c(CO)c(C)c2=O)cc1
+66,15,COc1ccc(Cn2nc(-c3ccccc3Br)c(CO)c(C(C)=O)c2=O)cc1
+66,16,COc1ccc(Cn2nc(-c3ccccc3Br)c(CO)c(C(C)=O)c2=O)cc1
+66,17,COc1ccc(C2CN(Cc3cc4c(cc3OC)OCCCO4)CC2N(C)C)cc1
+66,18,COc1ccc(C2CN(Cc3cc4c(cc3OC)OCCCO4)CC2N(C)C)cc1
+66,19,COc1ccc(C2CN(Cc3cc4c(cc3OC)OCCCO4)CC2C(=O)O)cc1
+66,20,COc1ccc(C2CN(Cc3cc4c(cc3OC)OCCCO4)CC2C(=O)O)cc1
+67,0,O=C(O)C(CNCC(Cl)Cl)c1ccccc1
+67,1,O=C(O)C(CNCC(Cl)Cl)c1ccccc1
+67,2,O=C(O)C(CNCC(Cl)Cl)Oc1ccccc1
+67,3,O=C(NC(CCO)C(=O)O)c1ccccc1
+67,4,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,5,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,6,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,7,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,8,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,9,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,10,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,11,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,12,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,13,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,14,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,15,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,16,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,17,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,18,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,19,O=C(Cc1ccccc1)OCC(=O)Oc1ccccc1
+67,20,COC(=O)C(CO)CO
+68,0,CC(C)CC(=O)Nc1nc2ccc(-c3ccc(N4CCN(C)CC4)nc3)cc2[nH]1
+68,1,CC(C)Cc1nc(CN2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)n(C)n1
+68,2,CC(C)Cc1nc(CN2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)n(C)n1
+68,3,CC(C)Cc1nc(CN2CCN(c3cccc(F)c3C#N)CC2)n(C)n1
+68,4,CC(C)Cc1nc(CN2CCN(c3cccc(F)c3C#N)CC2)n(C)n1
+68,5,CC(C)c1cccc(CN2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)c1
+68,6,CC(C)c1cccc(CN2CCN(Cc3cccc(OCC4CC4)n3)CC2CCO)c1
+68,7,CC(C)c1cccc(CN2CCN(Cc3cccc(OCC4CC4)n3)CC2CCO)c1
+68,8,CC(C)c1cccc(C=NNc2n[nH]c3ncc(-c4cccc(F)c4)cc23)c1O
+68,9,Cc1nc(CCN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)cs1
+68,10,Cc1nc(CCN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)cs1
+68,11,Cc1nc(CCN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)cs1
+68,12,Cc1nc(CCN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)cs1
+68,13,Cc1nc(CCN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)cs1
+68,14,Cc1nc(CCN2CC3(CCN(Cc4cccc(OC(F)(F)F)c4)CC3)CC2=O)cs1
+68,15,Cc1nc(Cc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2NC(=O)c2cccc(F)c2)cs1
+68,16,Cc1nc(Cc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2NC(=O)c2ccc(F)cc2)cs1
+68,17,Cc1nc(-c2cccc(CN3CCN(CCOc4ccc(Cl)cc4Cl)CC3CCO)c2)cs1
+68,18,Cc1nc(-c2cccc(COc3ccc(Cl)c(CN4CCN(CC5CC5)CC4)c3)c2)cs1
+68,19,Cc1nc(-c2cccc(COc3ccc(Cl)c(C4CCN(CCN5CCN(C)CC5)C4)c3)c2)cs1
+68,20,Cc1nc(-c2cccc(COc3ccc4c(c3)N(CCF)CC4CCC(=O)O)c2)cs1
+69,0,CC(C)CNC(=S)NCc1ccc(Cl)cc1
+69,1,CC(C)CNC(=S)NCc1ccc(Cl)cc1
+69,2,CC(C)NC(=O)Cn1nc(-c2ccccc2)oc1=O
+69,3,CC(C)NC(=O)Cn1nc(-c2ccc(Cl)cc2)oc1=O
+69,4,CC(C)NC(=O)Cn1nc(-c2ccc(Cl)cc2)oc1=O
+69,5,CC(C)NC(=O)Cn1nc(-c2ccc(Cl)cc2)oc1=O
+69,6,CC(C)NC(=O)Cn1nc(-c2ccc(Cl)cc2)oc1=O
+69,7,CC(C)NC(=O)CN1CCCC1c1ccc(Cl)cc1
+69,8,CC(C)NC(=O)CN1CC(c2ccc(Cl)cc2)CC1=O
+69,9,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,10,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,11,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,13,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,14,Cc1c(CNC(=O)c2ccc(Cl)cc2)c(=O)oc2ccc(Br)cc12
+69,15,Cc1c(CNC(=O)c2ccc(Cl)cc2)c(=O)oc2ccc(Br)cc12
+69,16,Cc1c(Cc2ccc(Cl)cc2)c(=O)oc2cc(N3C(=O)c4ccccc4C3=O)ccc12
+69,17,Cc1c(Cc2cccc(Br)c2)c(=O)oc2cc(N3CCOCC3)c(Cl)cc12
+69,18,Cc1c(Cc2cccc(Br)c2)c(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)C=C3
+69,19,Cc1c(Cc2cccc(Br)c2)c(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)C=C3
+69,20,Cc1c(-c2ccc(Br)cc2)c(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
+70,0,CN(C)CCN(C(=O)O)c1ccccc1
+70,1,CN(C)CCOC(P(=O)(O)O)P(=O)(O)O
+70,2,CN(C)CCOP(=O)(O)O
+70,3,CNC(=S)NC(O)c1ccccc1
+70,4,CNC(=S)NC(O)c1ccccc1
+70,5,CNC(=S)NC(P(=O)(O)O)P(=O)(O)O
+70,6,CNC(=S)NC(P(=O)(O)O)P(=O)(O)O
+70,7,CNC(=S)Nc1ccc(O)cc1
+70,8,CNC(=S)Oc1ccc(O)cc1
+70,9,CNC(=S)Oc1ccc(O)cc1
+70,10,CNC(=S)OCP(=O)(O)O
+70,11,CNC(=S)OCP(=O)(O)O
+70,12,NCC(O)COP(=O)(O)O
+70,13,NCC(O)COP(=O)(O)O
+70,14,NCC(O)COP(=O)(O)O
+70,15,NCC(O)c1cccc(O)c1
+70,16,NCC(O)c1cccc(O)c1
+70,17,NCC(O)c1cccc(O)c1
+70,18,NCC(O)c1cccc(O)c1
+70,19,NCC(O)c1cccc(O)c1
+70,20,CC(COP(=O)(O)O)OP(=O)(O)O
+71,0,CC(C)NC(=O)c1ccccc1
+71,1,CC(C)NC(=O)c1ccccc1
+71,2,CC(C)NC(=O)c1ccccc1
+71,3,CC(C)NC(=O)c1ccccc1
+71,4,CC(C)NCc1ccccc1
+71,5,CC(C)NCc1ccccc1
+71,6,CC(C)NCc1ccccc1
+71,7,CC(C)NCc1ccccc1
+71,8,CC(C)NCc1ccccc1
+71,9,CC(C)(NCc1ccccc1)c1ccccc1
+71,10,CC(C)(NCc1ccccc1)c1ccccc1
+71,11,CC(C)(NCc1ccccc1)c1ccc(F)cc1
+71,12,CC(C)(NCc1ccccc1)c1ccc(F)cc1
+71,13,CC(C)(NCc1ccccc1)c1ccc(F)cc1
+71,14,CC(C)N=Cc1ccc(Cl)cc1
+71,15,CC(C)N=Cc1ccc(Cl)cc1
+71,16,CC(C)N=Cc1ccc(Cl)cc1
+71,17,CC(C)N=Cc1ccc(Cl)cc1
+71,18,CC1=C(c2ccccc2)C(=O)OC1
+71,19,CC1=C(c2ccccc2)C2(CCCC2)OC1=O
+71,20,CC1C(=O)OC(c2ccccc2)C1=O
+72,0,O=C(NC(=S)Nc1cccnc1)c1ccccc1
+72,1,O=C(NC(=S)Nc1cccnc1)c1ccccc1
+72,2,O=C(NC(=S)Nc1ccccc1)c1cccnc1
+72,3,O=C(NC(=S)Nc1ccccc1)c1cccnc1
+72,4,O=C(NC(=S)Nc1ccccc1)c1cccnc1
+72,5,O=C(NC(=S)c1ccncc1)c1ccccc1
+72,6,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Nc1ccccc1Cl)c1ccco1
+72,9,O=C(Nc1ccccc1Cl)c1ccco1
+72,10,O=C(c1ccco1)N1CCOCC1
+72,11,O=C(c1ccco1)N1CCOCC1
+72,12,O=C(c1ccco1)N1CCOCC1
+72,13,O=C(c1ccco1)N1CCOCC1
+72,14,O=C(c1ccco1)N1CCOCC1
+72,15,O=C(c1ccco1)N1CCOCC1
+72,16,O=C(c1ccco1)N1CCOCC1
+72,17,O=C(c1ccco1)N1CCOCC1
+72,18,O=C(c1ccco1)N1CCOCC1
+72,19,O=C(c1ccco1)N1CCOCC1
+72,20,O=C(c1ccco1)N1CCc2ccccc21
+73,0,CC(C)CNC(=S)NC(C)C
+73,1,CC(C)CNC(=S)NC(C)C
+73,2,CC(C)CNC(=S)NC(C)C
+73,3,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,4,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,5,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,6,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,7,CC(CNC(C)(C)C)OC(=O)c1cccnc1
+73,8,CC(CNC(C)(C)C)OC(=O)c1cccnc1
+73,9,CC(CO)CNC(C)(C)C
+73,10,CC(CO)CNC(C)(C)C
+73,11,CC(CO)CNC(C)(C)C
+73,12,CC(CO)NCC(O)C(F)(F)F
+73,13,CC(CO)NCC(O)C(F)(F)F
+73,14,CC(CO)NCC(O)C(F)(F)F
+73,15,CC(CO)NCC(O)c1ccc(F)cc1
+73,16,CC(CO)NCC(O)c1ccc(F)cc1
+73,17,CC(CO)C1CCC(C)C1(C)O
+73,18,CC(CO)C1CCC(C)C1(C)O
+73,19,CC(CO)C1CCC(C)C1(C)O
+73,20,CC(CO)C1CCC(C)C1(C)O
+74,0,CN(C)CCNC(=O)C(c1ccccc1)c1ccccc1
+74,1,CN(CCC(=O)Nc1ccccc1Cl)Cc1ccccc1
+74,2,CN(CCC(=O)Nc1ccccc1Cl)Cc1ccccc1
+74,3,CN(CCC(O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
+74,4,CN(CCC(O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1Cl
+74,5,CN(CCC(O)c1ccccc1)Cc1ccccc1Cl
+74,6,CN(CC=Cc1c(Cl)cccc1Cl)CC(=O)O
+74,7,CN(CC=Cc1c(Cl)cccc1Cl)CC(=O)O
+74,8,CN(CCOc1ccccc1C(F)(F)F)CC(=O)O
+74,9,CN(CCOc1ccccc1C(F)(F)F)CC(=O)O
+74,10,CN(Cc1cccc(Br)c1)CC(O)(Cn1cncn1)c1c(F)cccc1F
+74,11,CN(Cc1cccc(Br)c1)CC(O)(Cn1cncn1)c1c(F)cccc1F
+74,12,CN(Cc1cc(Br)ccc1O)CC(O)COc1ccccc1
+74,13,CN(Cc1cc(Br)ccc1O)CC(O)COc1ccccc1
+74,14,CN(Cc1cc(Br)ccc1O)CC(O)COc1ccccc1
+74,15,CN1c2ccccc2CC1COc1cccc(C(F)(F)F)c1
+74,16,CN1c2ccccc2CC1COc1cccc(C(F)(F)F)c1
+74,17,CN1c2ccccc2CC1COc1cccc(C(F)(F)F)c1
+74,18,CN1c2ccccc2CC1COc1cccc(C(F)(F)F)c1
+74,19,CN1c2ccccc2C(O)(c2ccccc2)C1COc1cccc(C(F)(F)F)c1
+74,20,CN1c2ccccc2C(O)(c2ccccc2)C1COc1cccc(C(F)(F)F)c1
+75,0,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1F
+75,1,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1F
+75,2,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1F
+75,3,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1F
+75,4,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1F
+75,5,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1F
+75,6,O=C(Nc1nnc(S(=O)(=O)c2c(F)cccc2F)s1)c1ccccc1F
+75,7,O=C(Nc1nnc(S(=O)(=O)c2c(F)cccc2F)s1)c1ccccc1F
+75,8,O=C(Nc1ccccc1F)c1ccco1
+75,9,O=C(Nc1ccccc1F)c1ccco1
+75,10,O=C(Nc1ccccc1F)c1occc1[N+](=O)[O-]
+75,11,CN(C)C=C(c1ccccc1F)c1c(F)cccc1F
+75,12,CN(C)C=C(c1ccccc1F)c1c(F)cccc1F
+75,13,CN(Cc1c(F)cccc1F)S(=O)(=O)c1ccccc1Cl
+75,14,CN=C(S)Nc1ccccc1F
+75,15,CN=C(S)Nc1ccccc1F
+75,16,CN=C(S)Nc1ccccc1F
+75,17,CN=C(S)c1ccccc1F
+75,18,CN=C(S)c1ccccc1F
+75,19,CN=C(S)c1ccccc1F
+75,20,CN=C(O)c1ccccc1F
+76,0,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,1,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,2,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,3,CC(C)CCNCC(C)C
+76,4,CC(C)CCNCC(C)C
+76,5,CC(C)C=CCC(C)C
+76,6,CC(C)C=CCC(C)C
+76,7,CC(C)C=CCC(C)C
+76,8,CC(C)C=CCC(C)C
+76,9,CC(C)C=CCC(C)C
+76,10,C=CC(C)=CCCC1(C)CO1
+76,11,CC(C)C=CCC(C)C
+76,12,CC(C)C=CCC(C)C
+76,13,CC=CC1(CCc2ccccc2)SCCCS1
+76,14,CC=CC1(CCc2ccccc2)SCCCS1
+76,15,CC=CC1(CCC)SCCCS1
+76,16,CC=CC1(CCC)C=CCOO1
+76,17,CC=CC1(CCC)CO1
+76,18,CC=CC1(CCC)CO1
+76,19,CC1=CC(=O)CCCC(CCc2ccccc2)=CC(C)C1
+76,20,CC1=CC(=O)CCCC(CCc2ccccc2)=CC(C)C1
+77,0,O=C(CCC(=O)Nc1c(Cl)cccc1Cl)Nc1cccnc1
+77,1,O=C(CCC(=O)Nc1c(Cl)cccc1Cl)NO
+77,2,O=C(CCC(=O)Nc1c(Cl)cccc1Cl)NO
+77,3,O=C(CCC(=O)Nc1c(Cl)cccc1Cl)NO
+77,4,O=C(CCC(=O)Nc1c(Cl)cccc1Cl)NO
+77,5,O=C(CCC(=O)Nc1ccccc1Cl)NO
+77,6,O=C(CCC(=O)Nc1ccccc1Cl)NO
+77,7,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,8,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,9,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,10,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,11,O=C(CCc1ccccc1Cl)Nc1ccccc1Br
+77,12,O=C(CCc1ccccc1Cl)Nc1ccccc1Br
+77,13,O=C(CCc1ccccc1Cl)Nc1ccccc1Br
+77,14,O=C(CCc1ccccc1Cl)NN=Cc1ccco1
+77,15,O=C(CCc1ccccc1Cl)NN=Cc1ccco1
+77,16,O=C(CCc1ccccc1Cl)NN=Cc1ccco1
+77,17,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,18,O=C(Cc1ccccc1Cl)OCC1CCCO1
+77,19,O=C(Cc1ccccc1Cl)OCC1CCCO1
+77,20,O=C(Cc1ccccc1Cl)OCC1CCCO1
+78,0,CC(C)(C)C(=O)NC(c1ccccc1)c1cccnc1
+78,1,CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)nc1
+78,2,CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)nc1
+78,3,CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)nc1
+78,4,CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)nc1
+78,5,CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1
+78,6,CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1
+78,7,CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1
+78,8,CC(C)(C)C(=O)Nc1ccc(F)c(Cl)c1
+78,9,CC(C)(C)C(=O)N1CCCC(c2ccc(F)cc2)C1
+78,10,CC(C)(C)C(=O)N1CCCC(c2ccc(F)cc2)C1
+78,11,CC(C)(C)c1nc(-c2ccc(F)cc2)no1
+78,12,CC(C)(C)c1nc(-c2ccc(F)cc2)no1
+78,13,CC(C)(C)c1nc(-c2ccc(F)cc2)no1
+78,14,CC(C)(C)c1nc(-c2ccc(F)cc2)no1
+78,15,CC(C)(C)c1ccc2c(=O)c3cc(Cl)ccc3oc2c1O
+78,16,CC(C)(C)c1ccc2oc3ccc(Cl)cc3c(=O)c2c1O
+78,17,CC(C)C1CCC2(C)C1C(O)CC1C3C(C)C(C)CC(C)C3CCC12C
+78,18,CC(C)C1CCC2(C)C1C(O)CC1C3C(C)C(C)CC(C)C3CCC12C
+78,19,CC(C)C1CCC2(C)C1C(O)CC1C3C(C)C(C)CC(C)C3CCC12C
+78,20,C=CC1(C)CCC2(C)C(C1)C(O)CC1C3C(C)C(C)C(C)C3CCC12C
+79,0,CC(C)C=CCC(C)C
+79,1,CC(C)C=CCC(C)C
+79,2,CC(C)C=CCC(C)C
+79,3,CC(C)C=CCC(C)C
+79,4,CC(C)C=CCC(C)C
+79,5,CC(C)C=CCC(C)C
+79,6,CC(C)C=CCC(C)C
+79,7,CC(C)CC(C(=O)O)c1ccccc1
+79,8,C=CC(C)=CCC(C)C
+79,9,C=CC(C)=CCC(C)C
+79,10,C=CC(C)=CCC(C)C
+79,11,C=CC(C)=CCc1ccccc1O
+79,12,C=CC(C)(C#Cc1ccccc1)c1ccccc1
+79,13,CC(C)Cc1n[nH]c(=S)s1
+79,14,CC(C)Cc1cccc(-c2ccccc2)c(=O)c1
+79,15,CC(C)Cc1cccc(-c2ccccc2)c(=O)c1
+79,16,CC(C)Cc1cccc(-c2ccccc2)c(=O)c1
+79,17,Cc1cc(C)c(C2CO2)c(C)c1
+79,18,Cc1cc(C)c(C2CO2)c(C)c1
+79,19,CC1OC(Cc2ccccc2)Cc2c1cc(O)c(O)c2O
+79,20,CC1OC(Cc2ccccc2)Cc2c(O)ccc(O)c21
+80,0,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccncc1
+80,1,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccncc1
+80,2,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccncc1
+80,3,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccncc1
+80,4,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccncc1
+80,5,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,6,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,7,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,8,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,9,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,10,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,11,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,12,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,13,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,14,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,15,O=C(Nc1ccccc1Br)c1ccccc1Br
+80,16,O=C(Nc1ccccc1Br)c1ccccc1Br
+80,17,O=C1C(c2ccccc2)=C(O)Cc2ccccc21
+80,18,O=C1C(c2ccccc2)=C(O)Cc2ccccc21
+80,19,O=C1C(c2ccccc2)=C(O)Cc2ccccc21
+80,20,O=C1C(c2ccccc2)=C(O)Cc2ccccc21
+81,0,COc1ccccc1CNC(=O)C(N)Cc1ccccc1
+81,1,COc1ccccc1CNC(=O)C(N)Cc1ccccc1
+81,2,COc1ccccc1CNC(=O)C(N)Cc1ccccc1
+81,3,COc1ccccc1CNC(=O)C(N)Cc1ccccc1
+81,4,COc1ccccc1CN(C)C(=O)c1ccccc1NC(C)=O
+81,5,COc1ccccc1CN(C)C(=O)c1ccccc1NC(C)=O
+81,6,COc1ccccc1CN(C)C(=O)c1ccccc1N(C)C
+81,7,COc1ccccc1CN(C)C(=O)c1ccccc1OC
+81,8,COc1ccccc1CN(C)C(=O)c1ccccc1OC
+81,9,COc1ccccc1CN(C)C(=O)c1ccccc1OC
+81,10,COc1ccccc1CN(C)C(=O)c1ccccc1OCc1ccccc1
+81,11,COc1ccccc1CN(C)C(=O)c1ccccc1OCc1ccccc1
+81,12,COc1ccccc1CN(C)C(=O)c1ccccc1OCc1ccccc1
+81,13,COc1ccccc1CN(C)C(=O)c1ccccc1OCc1ccccc1
+81,14,COc1ccccc1CN(Cc1ccccc1OC)C(=O)c1cccc(Cl)c1
+81,15,COc1ccccc1CN(Cc1ccccc1OC)C(=O)c1cccc(Cl)c1
+81,16,COc1ccccc1C1CN(C(=O)c2ccccc2O)CC1C(=O)O
+81,17,COc1ccccc1C1CN(C(=O)c2ccccc2O)CC1C(=O)O
+81,18,COc1ccccc1C1CN(C(=O)c2cccc(O)c2)CC1C(=O)O
+81,19,COc1ccccc1C1CN(C(=O)c2cccc(O)c2)CC1C(=O)O
+81,20,CCn1c2ccccc2c2c(CO)cc(OC3OC(CO)C(O)C(O)C3O)cc21
+82,0,N#Cc1ccccc1C(=O)Nc1cccnc1
+82,1,N#Cc1ccccc1C(=O)Nc1cccnc1
+82,2,N#Cc1ccccc1C(=O)Nc1cccnc1
+82,3,COc1cccc(CNC(C)=O)c1
+82,4,COc1cccc(CNC(C)=O)c1
+82,5,COc1cccc(CNC(C)=O)c1
+82,6,COc1cccc(CNC(C)=O)c1
+82,7,COc1cccc(CNC(C)=O)c1
+82,8,COc1cccc(CNC(C)=O)c1
+82,9,COc1cccc(CNC(C)=O)c1
+82,10,COc1cccc(C=C(C#N)c2ccccc2)c1
+82,11,COc1cccc(C=C(C#N)c2ccccc2)c1
+82,12,COc1cccc(C=C(C#N)c2ccccc2)c1
+82,13,COc1cccc(C=C(C#N)c2ccccc2)c1
+82,14,COc1cccc(C=C(C#N)c2ccccc2)c1
+82,15,COc1cccc(-c2cc(OC)cc(OC)c2)c1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,20,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+83,0,CC(C)CCn1nnc(C(Cl)(Cl)Cl)n1
+83,1,CC(C)CCn1nnc(C(Cl)(Cl)Cl)n1
+83,2,CC(C)CCn1nnc(C(Cl)(Cl)Cl)n1
+83,3,CC(C)Cn1nnc(C(Cl)(Cl)Cl)n1
+83,4,CC(CC(=O)Nc1cccc(Cl)n1)C(F)(F)F
+83,5,CC(CC(=O)Nc1cccc(Cl)n1)C(F)(F)F
+83,6,CC(CC(=O)Nc1cccc(Cl)n1)=NO
+83,7,Cc1nonc1CC(=O)Nc1cccnc1Cl
+83,8,Cc1nonc1CC(=O)N1CCOCC1
+83,9,Cc1nonc1CC(=O)N1CCOCC1
+83,10,Cc1nonc1CC(=O)N1CCOCC1
+83,11,Cc1nonc1CC(=O)O
+83,12,Cc1nonc1CC(=O)O
+83,13,Cc1nnc(C(C)(O)C(F)(F)F)s1
+83,14,Cc1nnc(C(C)(O)C2CC2)s1
+83,15,Cc1nnc(-c2ccc(P(=O)(O)O)o2)s1
+83,16,Cc1nnc(C(C)Oc2cccc3cccnc23)o1
+83,17,Cc1cc2ccccc2cc1C(=O)c1ccc(Cl)o1
+83,18,Cc1cc2ccccc2cc1C(=O)c1ccc(Cl)o1
+83,19,Cc1cc2ccccc2cc1C(=O)c1ccc(Cl)o1
+83,20,Cc1cc2ccccc2cc1C(=O)c1ccc(Cl)o1
+84,0,O=C(NCCc1ccccc1)Nc1cccnc1
+84,1,O=C(NCCc1ccccc1)Nc1cccnc1
+84,2,O=C(NCc1c(Cl)cccc1Cl)c1csnn1
+84,3,O=C(NCc1c(Cl)cccc1Cl)c1csnn1
+84,4,O=C(NCc1c(Cl)cccc1Cl)c1csnn1
+84,5,O=C(NCc1c(Cl)cccc1Cl)c1csnn1
+84,6,CN(C)CCNC(=O)c1ccccc1Cl
+84,7,CN(C)CCNC(=O)c1ccccc1Cl
+84,8,CNC(=O)Cc1ccccc1Cl
+84,9,CNC(=O)Cc1ccccc1Cl
+84,10,CNC(=O)Cc1ccccc1Cl
+84,11,CNC(=O)Cc1ccccc1Cl
+84,12,CNC(=O)Cc1ccccc1Cl
+84,13,CNC(=O)c1cc(Cl)ccc1OC
+84,14,CNC(=O)c1cc(Cl)ccc1OC
+84,15,CNC(=O)c1cc(Cl)ccc1OC
+84,16,CNC(=O)c1cc(Cl)ccc1OC
+84,17,CNC(=O)c1cc(Cl)ccc1OC
+84,18,CNC(=O)c1cc(Cl)ccc1OC
+84,19,CNC(C)c1cc(Cl)ccc1O
+84,20,CNC(C)c1cc(Cl)ccc1O
+85,0,COC(=O)c1cc2cc(Cl)ccc2n1CC(O)CCl
+85,1,COC(=O)c1[nH]c2cc(OC)ccc2c1C(=O)Nc1ccc(Cl)nc1
+85,2,COC(=O)c1[nH]c2cc(Cl)ccc2c1C(O)c1ccc(Cl)cc1
+85,3,COC(=O)c1[nH]c2cc(Cl)ccc2c1C(O)c1ccc(Cl)cc1
+85,4,COC(=O)c1[nH]c2cc(Cl)ccc2c1C(O)c1ccc(Cl)cc1
+85,5,COC(=O)c1[nH]c2cc(Cl)ccc2c1C(O)c1ccc(Cl)cc1
+85,6,COc1cc(C(=O)N2CCCC2c2ccc(Cl)o2)cc(OC)c1OC
+85,7,COc1cc(C(=O)N2CCCC2c2ccc(Cl)o2)ccc1OCc1ccccn1
+85,8,COc1ccc2oc(=O)c(-c3c[nH]c4nc(O)ccc34)cc2c1
+85,9,COc1ccc2oc(=O)c(-c3c[nH]c4nc(O)c(C)cc34)cc2c1
+85,10,COc1ccc2oc(=O)c(-c3c[nH]c4nc(O)c(C)cc34)cc2c1
+85,11,COc1ccc2oc(=O)c(-c3c[nH]c4nc(O)c(C)cc34)cc2c1
+85,12,COc1ccc2oc(=O)c(-c3c[nH]c4nc(O)c(C)cc34)cc2c1
+85,13,COc1ccc2c(c1)C1N(C)CC(c3ccco3)C1(C(=O)O)CO2
+85,14,COc1ccc2c(c1)C1N(C)CC(c3ccco3)C1(C(=O)O)CO2
+85,15,COc1ccc2c(c1)C1N(c3ccc(Cl)cc3)CC(c3ccco3)C1(C(=O)O)CO2
+85,16,COc1ccc2c(c1)C(OCc1ccccc1)C(c1[nH]c3ccc(OC)cc3c1Cl)C(C)(C)O2
+85,17,COc1ccc2c(c1)C(OCc1ccccc1)C(c1[nH]c3ccc(OC)cc3c1Cl)C(C)(C)O2
+85,18,COc1ccc2c(c1)C(O)C(c1[nH]c3cc(OC)c(OC)cc3c1Cl)C1(O2)Oc2cc(O)cc(O)c2C1=O
+85,19,COc1ccc2c(c1)C(O)C(c1[nH]c3cc(OC)c(OC)cc3c1Cl)C1(O2)Oc2cc(O)cc(O)c2C1=O
+85,20,COc1ccc2c(c1)C(O)C(c1[nH]c3cc(OC)c(OC)cc3c1Cl)C1(O2)Oc2cc(O)cc(O)c2C1=O
+86,0,COc1ccccc1C(=O)NC(C)C
+86,1,COc1ccccc1C(=O)Nc1ccc(C)cc1
+86,2,COc1ccccc1C(=O)Nc1ccc(C)cc1
+86,3,COc1ccccc1C(=O)Nc1ccc(C)cc1
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+87,2,CC(C)(C)NCC(O)C[N+](C)(C)C
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+87,6,C=CCN(CC=C)CC(O)c1ccccc1
+87,7,C=CCN(CC=C)C(=O)C(C)C
+87,8,C=CCN(CC=C)C(=O)C(C)C
+87,9,C=CCN(CC=C)C(=O)c1cc(OC)c(O)c(OC)c1O
+87,10,C=CCN(CC=C)C(=O)c1cc(OC)c(O)c(OC)c1O
+87,11,C=CCN(CC=C)C(=O)c1cc(O)c(O)c(O)c1O
+87,12,C=CCN(CC=C)C(=O)c1cc(O)c(O)c(O)c1O
+87,13,C=CCN(CC=C)C(=O)c1cc(O)c(O)c(O)c1O
+87,14,C=CCN(CC=C)CC(O)COc1ccccc1
+87,15,C=CCN(CC=C)CC(=O)O
+87,16,C=CCOC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
+87,17,C=CCOC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
+87,18,C=CCOC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
+87,19,C=CC(O)CCOc1ccccc1[N+](=O)[O-]
+87,20,C=CC(O)Cc1cc(OC)c(O)c(OC)c1
+88,0,COc1ccccc1CNC(=O)C(C#N)=Cc1cccc([N+](=O)[O-])c1
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+88,6,COc1ccccc1CN(Cc1ccco1)C(=O)c1cccc(-c2nnn[nH]2)c1
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+88,8,COc1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1)OCO2
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+88,10,COc1ccc(C2(c3cccc(C)c3)NC(=O)N(Cc3cccc(OC)c3)C2=O)cc1
+88,11,COc1ccc(C2(c3cccc(C)c3)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)cc1
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+88,14,COc1cccc(C2CC(=O)N(c3cccc(-c4ccoc4)c3)C2C(=O)O)c1OC
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+88,18,COc1cc(-c2cc3c(c(OC)c2OC)C(c2cccc(OC)c2OC)C2=C(COC2=O)N3)cc(OC)c1OC
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+89,1,O=C(NC(=S)NCc1ccccc1Cl)c1ccccc1
+89,2,O=C(NC(=S)NCc1ccccc1Cl)c1ccccc1
+89,3,O=C(NC(=S)NCc1ccccc1Cl)c1ccccc1
+89,4,O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
+89,5,O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
+89,6,O=C(NC(c1ccccc1)c1ccccc1Cl)C(F)(F)F
+89,7,O=C(NC(c1ccccc1)c1ccccc1Cl)C(F)(F)F
+89,8,O=C(NC(c1ccccc1Cl)P(=O)(O)O)c1ccccc1
+89,9,O=C(NC(c1ccccc1Cl)P(=O)(O)O)c1ccccc1
+89,10,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,11,O=C(NN=Cc1ccccc1F)C(Cl)(Cl)Cl
+89,12,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,13,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,14,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,15,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,16,O=C1NCC(c2ccccc2O)N1c1ccc(Cl)cc1
+89,17,O=C1NCC(c2ccccc2O)N1c1ccc(Cl)cc1
+89,18,O=C1NCC(c2ccccc2O)N1c1ccc(Cl)cc1
+89,19,O=C1NCC(c2ccccc2O)N1c1ccc(Cl)cc1
+89,20,O=C1NCC(c2ccccc2O)N1c1ccc(Cl)cc1
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+90,5,COc1cccc(NC(=O)C(Cl)=C(Cl)Cl)c1
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+91,1,O=P(O)(O)CC(O)C(O)C(O)CO
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+91,3,O=C(OC(CO)CP(=O)(O)O)c1ccc(F)cn1
+91,4,O=C(OC(CO)CP(=O)(O)O)c1ccc(F)cn1
+91,5,O=C(OC(CO)CP(=O)(O)O)c1ccc(F)c(F)c1
+91,6,N=C(CC(=O)O)NCc1ccc(P(=O)(O)O)o1
+91,7,N=C(CC(=O)O)NCc1ccc(P(=O)(O)O)o1
+91,8,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,9,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,10,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,11,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,12,N=C(CC1CC(O)C(O)C(O)C1O)OO
+91,13,N=C(CC1CC(O)C(O)C(CO)O1)SCc1ccc(F)c(F)c1
+91,14,N=C(CC1CC(O)C(O)C(CO)O1)SCc1ccc(F)c(F)c1
+91,15,N=C(C#Cc1ccc(F)cc1)N1CC(O)CC1COCCO
+91,16,N=C(C#Cc1ccc(F)cc1)N1CC(O)CC1COCCO
+91,17,N=C(C#Cc1ccc(F)cc1)C1CC(O)C(O)C(CO)O1
+91,18,N=C(C#Cc1ccc(F)cc1)C1CC(O)C(O)C(CO)O1
+91,19,N=C(C#Cc1ccc(F)cc1)C1CC(O)C(O)C(CO)O1
+91,20,N=C(C#Cc1ccc(F)cc1)C1CC(O)C(O)C(CO)O1
+92,0,CCC(C)C(NC(=O)Cn1nnc(-c2ccccc2)n1)C(=O)OC
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+92,2,CCC(C)C(NC(=O)c1ccccc1Cn1cncn1)C(=O)O
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+92,4,CCC(C)C(NC(=O)c1ccccc1-c1cccnc1)C(=O)Nc1nncs1
+92,5,CCC(C)C(NC(=O)c1ccccc1-c1cccnc1)C(=O)Nc1nncs1
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+92,7,CCC(C)C(NC(=O)c1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1nncs1
+92,8,CCC(C)C(NC(=O)c1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1nncs1
+92,9,CCC(C)C(NC(=O)c1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1nncs1
+92,10,CCC(C)C(NC(=O)c1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1nncs1
+92,11,CCC(C)C(NC(=O)c1cccc(-c2csnn2)c1)C(=O)O
+92,12,CCC(CC(=O)Nc1cccc(C(F)(F)F)c1)n1cc(-c2ccccc2)nn1
+92,13,CCC(CC(=O)Nc1cccc(C(F)(F)F)c1)n1cc(-c2ccccc2Cl)nn1
+92,14,CCC(CC(c1ccccc1Cl)n1cc(-c2ccccc2)nn1)N1CCCC1=O
+92,15,CCC(CC(c1ccccc1Cl)n1cc(-c2cccc(O)c2)nn1)N1CCCC1=O
+92,16,CCC(c1ccc(-c2ccccc2C(=O)O)cc1)n1nc(C)n2c(cc3occc32)c1=O
+92,17,CCC(c1ccc(-c2ccccc2C(=O)O)cc1)n1nc(C)n2c(cc3occc32)c1=O
+92,18,CCC(c1ccc(-c2ccccc2OC)cc1)N1C(=O)C(c2ccccc2)=NC12CCCCC2
+92,19,CCC(c1ccc(-c2ccccc2OC)cc1)N1C(=O)C(c2ccccc2)=NC12CCCCC2
+92,20,CCC(c1ccc(-c2ccccc2OC)cc1)N1C(=O)C(c2ccccc2)=NC12CCCCC2
+93,0,CC(C)CNC(=S)NCC(=O)O
+93,1,CC(C)CNC(=S)NCC(=O)O
+93,2,CC(C)CNC(=S)NCC(=O)O
+93,3,Cc1cc(C)cc(NC(=S)NCc2ccco2)c1
+93,4,Cc1ccc(NC(=S)NCc2ccco2)c(C)c1
+93,5,Cc1ccc(NC(=S)NCc2ccco2)c(C)c1
+93,6,Cc1ccc(NC(=S)NCc2ccco2)c(C)c1
+93,7,Cc1ccc(C)c(NC(=S)NCc2ccco2)c1
+93,8,Cc1ccc(C)c(NC(=S)NCc2ccco2)c1
+93,9,Cc1ccc(C)c(NC(=S)NCc2ccco2)c1
+93,10,Cc1ccc(C)c(N=C(S)NCCc2c(Cl)cccc2Cl)c1
+93,11,Cc1ccc(C)c(N=C(S)NCCc2c(Cl)cccc2Cl)c1
+93,12,Cc1ccc(C)c(N=C(S)NCCc2c(Cl)cccc2Cl)c1
+93,13,Cc1ccc(C=C(C#N)C#N)cc1C
+93,14,Cc1ccc(C=C(C#N)C#N)cc1C
+93,15,Cc1ccc(C=C(C#N)c2ccccc2O)cc1
+93,16,Cc1ccc(C=C(C#N)c2ccc3c(c2O)C=CC(C)(C)O3)cc1
+93,17,Cc1ccc(-c2c(O)c3c(C)cc(O)cc3oc2=O)cc1
+93,18,CCc1cc(C2C(O)=C(C)NC(=O)N2C)ccc1OCc1ccccc1
+93,19,CCc1ccc([Si](C)(C)C2C(CO)OC(C)C2O)cc1
+93,20,CCc1ccc([Si](C)(C)C2C(CO)OC(C)C2O)cc1
+94,0,O=C(CNC(=O)c1ccncc1)Nc1ccccc1F
+94,1,O=C(CNC(=O)c1ccncc1)Nc1ccccc1F
+94,2,O=C(CNC(=O)c1ccccc1F)Nc1cccnc1
+94,3,O=C(CNC(=O)c1ccccc1F)NC1CCCCC1
+94,4,O=C(COc1ccccc1F)Nc1ccncc1
+94,5,O=C(COc1ccccc1F)Nc1ccncc1
+94,6,O=C(COc1ccccc1F)Nc1ccncc1
+94,7,O=C(COc1ccccc1F)NC1CC1
+94,8,O=C(COc1ccccc1F)Nc1ccccc1Cl
+94,9,O=C(COc1ccccc1F)Nc1ccccc1Cl
+94,10,O=C(COc1ccccc1F)Nc1ccccc1Cl
+94,11,O=C(COc1ccccc1F)Nc1ccccc1Cl
+94,12,O=C(COc1ccccc1F)Nc1ccccc1Cl
+94,13,O=C(COc1ccccc1F)Nc1ccccc1Cl
+94,14,O=C(COc1cccc(F)c1)Nc1ccccc1Cl
+94,15,O=C(COc1cccc(F)c1)Nc1ccccc1Cl
+94,16,O=C(COc1cccc(F)c1)c1ccc2c(c1)OCO2
+94,17,O=C1CC(=O)C2(CCCCC2)C(c2cccc(F)c2)=C1O
+94,18,O=C1C(O)=C(c2cccc(F)c2)C(=O)c2ccccc21
+94,19,O=C1C(O)=C(c2cccc(F)c2)C(=O)c2ccccc21
+94,20,O=C1C(O)=C(c2cccc(F)c2)C(=O)c2ccccc21
+95,0,NCCC(=O)Nc1ccccn1
+95,1,NCCC(=O)Nc1ccccn1
+95,2,NCCC(=O)Nc1ccccn1
+95,3,NCCC(=O)Nc1ccccn1
+95,4,NCCC(=O)Nc1ccccn1
+95,5,NCCC(=O)Nc1ccccn1
+95,6,NCCC(=O)Nc1ccccn1
+95,7,NCCC(=O)Nc1ccccn1
+95,8,NCCC(=O)Nc1ccccn1
+95,9,NCCC(=O)Nc1ccccn1
+95,10,NCCC(=O)Nc1ccccn1
+95,11,NCCC(=O)Nc1ccccn1
+95,12,NCCC(=O)Nc1ccccn1
+95,13,NCCC(=O)Nc1ccc(Cl)cc1
+95,14,NCCC(O)c1ccc(Cl)cc1
+95,15,NCCc1ccc(Oc2cccnc2)cc1
+95,16,NCC1OC(OCc2ccc(Cl)cc2)C(O)C(O)C1O
+95,17,NCC1OC(OCc2ccc(Cl)cc2)C(O)C(O)C1O
+95,18,NCC1OC(OCc2ccc(Cl)cc2)C(O)C(O)C1O
+95,19,NCC1OC(OCc2ccc(Cl)cc2)C(O)C(O)C1O
+95,20,NCC1OC(Oc2ccc(Cl)cc2)C(O)C(O)C1O
+96,0,C=CCN(Cc1ccccc1)Cc1ncoc1-c1c(Cl)cccc1Cl
+96,1,C=CCN(Cc1ncoc1-c1ccccc1OC)C(C)C
+96,2,CCOC(=O)C1CC(C(=O)Nc2ccccc2)CC1N(C)C
+96,3,CCOC(=O)C1CC(C(=O)Nc2ccccc2Cl)CC1N(C)C
+96,4,CCOC(=O)C1CC(C(=O)Nc2ccccc2OC)C(N)C1c1ccccc1
+96,5,CCOC(=O)C1CC(C(=O)Nc2ccccc2OC)C(N)C1c1ccccc1
+96,6,CCOC(=O)C1CC(C(=O)Nc2ccccc2OC)C(N)C1c1ccccc1
+96,7,CCOC(=O)C1CC(C(=O)OCC)C(Nc2ccccc2)C1N
+96,8,CCOC(=O)C1CC(C(=O)OCC)C(Nc2ccccc2)C1N
+96,9,CCOC(=O)C1CC(C(=O)OCC)C(Nc2ccccc2)C1N
+96,10,CCOC(=O)C1=CN(C(=O)c2ccccc2OC)CCc2c1[nH]c1ccccc21
+96,11,CCOc1cc(C2SCC(=O)N2Cc2ccccc2OC)ccc1O
+96,12,CCOc1cc(C2=NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
+96,13,CC1CC(C)C2(C(=O)NCc3ccccc3O)CC(=NO)C(C)(O)CC2C1
+96,14,CC1C(C(=O)N2CCCC2CO)CCC2(C)C1CC(O)C1C3C4OC4C4=CC(=O)CCC4(C)C3CCC12C
+96,15,CC1C(c2cc3c(O)cc(O)cc3oc2=O)CC2CCC(O)C(C)(C)C2(C)C1CC(=O)O
+96,16,Cc1cccc2c(O)c(C3CCC(C)C(O)C3O)c(=O)oc12
+96,17,CC1C(C2OC(=O)c3c(O)ccc(O)c32)CCC2(C)CC(C)(C)C(O)CC12
+96,18,CC1C(C2OC(=O)c3c(O)ccc(O)c32)CC(C)(O)C2(C)CC(C)(C)C(O)CC12
+96,19,CC1CCC(C2COC(=O)C2c2cc(O)c(O)c(O)c2)C(O)C1O
+96,20,CC1CCC(C2COC(=O)C2c2cc(O)c(O)c(O)c2)C(O)C1O
+97,0,O=C(CCC(F)(F)F)Nc1ccccn1
+97,1,O=C(CCC(F)(F)F)Nc1ccccn1
+97,2,O=C(CCC(F)(F)F)Nc1ccccn1
+97,3,O=C(CCC(F)(F)F)Nc1ccccn1
+97,4,O=C(CCc1ccccn1)N1CCOCC1
+97,5,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,6,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,7,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,8,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,9,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,10,O=C(Cc1ccc(Cl)cc1)c1cccnc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..d63fe0b3f0085a506fdf464d88298c1f063631b1
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_2.csv
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+66,15,CCCCNC(=O)CCNC(=O)c1cc2c(C)cc(C)cc2oc1=O
+66,16,CCCCNC(=O)CCCNC(=O)c1cc2cccc(OC)c2oc1=O
+66,17,CCCCNC(=O)CCCNC(=O)c1cc2cccc(OC)c2oc1=O
+66,18,CCCCNC(=O)CCCNC(=O)c1cc2cccc(OC)c2oc1=O
+66,19,CCCCNC(=O)CCCNC(=O)c1cc2cccc(OC)c2oc1=O
+66,20,CCCCNC(=O)CCCNC(=O)c1cc2cccc(OC)c2oc1=O
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+68,9,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)C1=O
+68,10,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)C1=O
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+69,7,CC(C)CNC(=O)CN1C(=O)c2ccccc2C1=O
+69,8,CC(C)CNC(=O)CNC(=O)c1cc2ccccc2oc1=O
+69,9,CC(C)CNC(=O)CNC(=O)c1cc2ccccc2oc1=O
+69,10,CC(C)CNC(=O)CNC(=O)c1cc2ccccc2oc1=O
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+69,13,CC(C)(CNC(=O)CNC(=O)C=Cc1ccccc1)C1CCC2C3CC=C4CCCC(O)C4(C)C3CCC21C
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+69,15,CCC(C)(N)CCCNC(=O)NCc1cc2ccccc2oc1=O
+69,16,CCCN(CCC)CCCNC(=O)c1cc2ccccc2oc1=O
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+70,9,CC(C)NCP(=O)(O)O
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+71,1,CC(C)NCc1ccccc1
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+73,2,CC(C)CNC(CO)C(F)(F)F
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+73,4,CC(C)CNC(CO)C(F)(F)F
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+73,7,CC(C)CNC(=O)C(C)(O)C(F)(F)F
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+73,9,CC(C)(CNCC(O)C(F)(F)F)C(=O)O
+73,10,CC(C)(CNCC(O)CO)C(N)=O
+73,11,CC(C)(CNCC(O)CO)C(N)=O
+73,12,CC(C)(CNCC(O)CO)C(N)=O
+73,13,CC(C)(CNCC(O)CO)C(N)=O
+73,14,CC(C)(CN)CNC(=O)C1(CO)CCC1
+73,15,CC(C)(CN)CNC(=O)C1(CO)CCC1
+73,16,CC(C)(CN)CNC(=O)C1(CO)CCC1
+73,17,CCC(C)(CN)CC(=O)NC(CO)C(N)=O
+73,18,CCC(C)(CN)CC(=O)NC(CO)C(N)=O
+73,19,CCC(C)(CN)CC(=O)NC(CO)C(N)=O
+73,20,CCCCN(CC)CCCNC(=O)C(N)CC(=O)O
+74,0,CN(C)CCNc1c2ccccc2nc2ccccc12
+74,1,CN(C)CCNC1=CC=NC2C=CC=CC12c1ccccc1
+74,2,CN(C)CCNC1=C2CCCCC2=NC2C=CC=CC12c1ccccc1
+74,3,CN(C)CCNC(=O)c1c2c(nc3ccccc13)CCCC2
+74,4,CN(C)CC=CC(=O)Nc1ccccc1C(F)(F)F
+74,5,CN(C)CC=CC(=O)Nc1ccccc1C(F)(F)F
+74,6,CN(C)CC=CC(=O)Nc1ccccc1C(F)(F)F
+74,7,CN(C)CCCNC(=O)c1cc2ccccc2o1
+74,8,CN(C)CCCNC(=O)c1cc2ccccc2o1
+74,9,CC(C)(NC(=O)CC(N)C(=O)O)c1cc2ccccc2o1
+74,10,CC(C)(NC(=O)CC(N)C(=O)O)c1cc2ccccc2o1
+74,11,CC(C)(NC(=O)CCNC(=O)c1ccco1)c1ccccc1
+74,12,CC(C)(NC(=O)CCNC(=O)c1ccco1)c1ccccc1
+74,13,CC(NC(=O)CCNC(C)(C)c1cc2ccccc2o1)c1ccccc1
+74,14,CC(NC(=O)CCNC(C)(C)c1cc2ccccc2o1)c1ccccc1
+74,15,CC(NC(=O)CCNC(C)(C)c1cc2ccccc2o1)c1ccccc1
+74,16,CC(C)(CN)CNC(=O)CC(O)(c1ccccc1)c1ccccc1
+74,17,CC(C)(CN)CNC(=O)CC(O)C(=O)O
+74,18,CC(C)(CN)CNC(=O)CC(=O)c1c(O)cccc1O
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+74,20,CC(C)(CN)CNC(=O)CC(=O)C=Cc1ccccc1
+75,0,O=C(Nc1ccccc1F)c1ccccn1
+75,1,O=C(Nc1ccccc1F)c1ccccn1
+75,2,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,3,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,4,O=C(NCc1c(F)cccc1F)N1CCOCC1
+75,5,O=C(NCc1c(F)cccc1F)N1CCOCC1
+75,6,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,7,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,8,CNC(=O)COc1c(F)cccc1F
+75,9,CNC(=O)COc1c(F)cccc1F
+75,10,CNC(=O)COC(=O)c1c(F)cccc1F
+75,11,CNC(=O)CNC(=O)c1ccccc1F
+75,12,CNC(=O)CNC(=O)c1ccccc1F
+75,13,CNC(=O)CNC(=O)c1ccccc1F
+75,14,CNC(=O)CNC(=O)c1ccccc1F
+75,15,CNC(=O)CNC(=O)c1ccccc1F
+75,16,CNC(=O)CNC(=O)c1ccccc1F
+75,17,CNC(=O)CNC(=O)c1ccccc1F
+75,18,CNC(=O)CNC(=O)c1ccccc1F
+75,19,CNC(=O)CNC(=O)C(F)(F)F
+75,20,CNC(=O)CNC(=O)C(F)(F)F
+76,0,O=C(NCCc1ccccc1)c1csnn1
+76,1,O=C(NCCc1ccccc1)c1csnn1
+76,2,O=C(NCCc1ccccc1)c1csnn1
+76,3,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,4,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,5,COc1ccc(OC)c(OC)c1C=CCC(C)C
+76,6,COc1ccc(OC)c(OC)c1C=CCC(C)C
+76,7,CCN(CC)CCCC(C)N
+76,8,CCN(CC)CCCC(C)N
+76,9,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,10,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,11,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,12,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,13,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,14,CCN(CC)CCCC=CC(=O)O
+76,15,CCN(CC)CCCC=CC(=O)O
+76,16,CCN(CC)CCCC=CC(=O)O
+76,17,CCN(CC)CCCCC=CC(=O)O
+76,18,CCCNCCCCCC(=O)O
+76,19,CCCNCCCCCCNC(=O)c1ccccc1
+76,20,CCCCCNCCCC
+77,0,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,1,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,2,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,3,O=C(CCCOc1ccccc1Cl)Nc1ccccc1
+77,4,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,5,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,6,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,7,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,8,O=C(CCCc1ccccc1)NC(c1ccco1)P(=O)(O)O
+77,9,O=C(CCCc1ccccc1)NC(CO)c1ccccc1
+77,10,O=C(CCCc1ccccc1)NC(CO)C(=O)O
+77,11,O=C(CCCCO)Nc1ccccc1[N+](=O)[O-]
+77,12,O=C(CCCCc1ccccc1)NC(CO)C(=O)O
+77,13,CC(C)(C)CCC(=O)NCC(O)c1ccccc1
+77,14,CC(CCCC(C)(C)C)NC(=O)COc1ccccc1
+77,15,CC(CCCC(C)(C)C)NC(=O)COc1ccccc1
+77,16,CCCCCCCCCC(=O)NCC(O)CO
+77,17,CCCCCCCCCCC(O)C(N)CC(C)C
+77,18,CCCCCCCCCCCC(=O)OCC(O)CO
+77,19,CCCCCCCCCCCC(=O)OCC(O)CO
+77,20,CCCCCCCCCCCC(=O)OCC(O)CO
+78,0,O=C(Cc1ccc(F)cc1)Nc1cccnc1
+78,1,COC(=O)CC(N)c1ccc(F)cc1
+78,2,CC(C)(C)C(=O)Nc1ccc(-c2ccccc2)cn1
+78,3,CC(C)(C)C(=O)Nc1ncccc1C(F)(F)F
+78,4,CC(C)(C)C(=O)Nc1ncccc1C(F)(F)F
+78,5,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,6,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,7,CC(C)(C)C(=O)NCc1ccco1
+78,8,CC(C)(C)C(=O)NCc1ccco1
+78,9,CC(C)(C)C(=O)NCc1ccco1
+78,10,CC(C)(C)C(=O)NCc1ccco1
+78,11,CC(C)(C)C(=O)NCC(O)(c1ccccc1)C(F)(F)F
+78,12,CC(C)(C)C(=O)NCC(O)(c1ccccc1)C(F)(F)F
+78,13,CC(C)(C)C(=O)NCC(O)(c1ccccc1)C(F)(F)F
+78,14,CC(C)(C)C(=O)NCC(O)(c1ccccc1)C(F)(F)F
+78,15,CC(C)(C)C(=O)NCC(O)(c1ccccc1)C(F)(F)F
+78,16,CC(C)(C)CC(=O)NCC(O)c1ccccc1
+78,17,CCCCCCCC(=O)NCC(=O)O
+78,18,CCCCCCCC(=O)NCC(=O)O
+78,19,CCCCCCCCC(=O)OCC
+78,20,CCCCCCCCC(=O)OCC
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+79,1,COc1ccc(OC)c(OC)c1CCc1ccccc1
+79,2,COc1ccc(OC)c(OC)c1CCc1ccccc1
+79,3,COc1c(Cl)c(CCC(=O)O)c(OC)c(OC)c1Cl
+79,4,COc1c(Cl)c(CCC(=O)O)c(OC)c(OC)c1Cl
+79,5,COc1c(C)c(O)c(OC)c(CCC(=O)O)c1C
+79,6,COc1c(C)c(CCC(=O)O)c(OC)c(C)c1O
+79,7,COc1c(C)c(CCC(=O)O)c(OC)c(C)c1O
+79,8,CC(C)(C)NCCC(=O)O
+79,9,CCN(CC)CCCC(C)O
+79,10,CCN(CC)CCCC(C)O
+79,11,CCN(CC)CCCC(C)O
+79,12,CCN(CC)CCCC(C)O
+79,13,CCN(CC)CCCC(C)O
+79,14,CCN(CC)CCCC(C)O
+79,15,CCN(CC)CCCC(C)O
+79,16,CCCCCCCC=CC(=O)O
+79,17,CCCCCCCC=CC(=O)O
+79,18,CCCCCCCCC=CC(=O)O
+79,19,CCCCCCCCC=CC(=O)O
+79,20,CCCCCCCCC=CC(=O)O
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+80,2,O=[N+]([O-])c1ccccc1CNS(=O)(=O)c1cccs1
+80,3,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,4,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,5,O=C(O)C=Cc1c(Cl)ccc([N+](=O)[O-])c1-n1cccc1
+80,6,O=C(O)C=Cc1c(Cl)ccc(Cl)c1NC(=O)c1ccccc1
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+88,12,CCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O
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+88,15,CCN(CC)CCCNC(=O)C(C)n1ccc2c(OC)cccc2c1=O
+88,16,CCN(CC)CCCNC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O
+88,17,CCCCN(CCCC)C(=O)CN(C)C(=O)c1ccccc1OC(F)F
+88,18,CCCCN(CCCC)C(=O)CN1C(=O)CC(C)(c2ccccc2OC)C1=O
+88,19,CCCCN(CCCC)C(=O)CN1C(=O)CC(C)(c2ccccc2OC(C)=O)C1=O
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+89,0,O=C(NN=Cc1ccccc1Cl)Nc1cccnc1
+89,1,O=C(NN=Cc1ccccc1Cl)Nc1cccnc1
+89,2,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,3,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,4,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,5,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,6,O=C(NCC(F)(F)F)Nc1c(Cl)cccc1Cl
+89,7,O=C(NCC(F)(F)F)Nc1c(Cl)cccc1Cl
+89,8,O=C(NCC(F)(F)F)Nc1c(Cl)cccc1Cl
+89,9,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,10,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
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+90,2,COc1cccc(OC(=O)c2ccccn2)c1
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+92,3,CC(C)CCNC(=O)c1cc(-c2ccccc2Cl)n[nH]1
+92,4,CC(C)CCNC(=O)c1cc(-c2ccccc2Cl)n[nH]1
+92,5,CCC(C)CNC(=O)c1ccccc1-c1csc(N)n1
+92,6,CCC(C)CNC(=O)c1ccccc1-c1csc(N)n1
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+92,10,CCC(C)CNC(=O)Cn1ccc(-c2ccccc2)nc1=O
+92,11,CCC(C)CNC(=O)Cn1ccc(-c2ccccc2)nc1=O
+92,12,CCC(C)CNC(=O)Cn1ccc(-c2ccccc2)nc1=O
+92,13,CCC(C)(CC)NC(=O)Cn1nc(-c2ccccc2)ccc1=O
+92,14,CCC(C)(CC)C(NC(=O)CNC(=O)c1ccccc1C)c1nccs1
+92,15,CCC(C)(CC)C(NC(=O)CNC(=O)c1ccccc1C)C(=O)O
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+92,18,CCCCCC(=O)NCC(C)(C)NCC(=O)Nc1ccccc1C
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+93,0,COc1ccc(C=CC(=O)Nc2ccccc2F)cc1OC
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..b7113a698cf914e8ced34088e2234d35f2551766
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_3.csv
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+15,1,O=C(Cc1ccccc1)NCc1ccccc1F
+15,2,O=C(Cc1ccccc1)NCc1ccccc1F
+15,3,O=C(Cc1ccccc1)NCc1ccccc1F
+15,4,O=C(Cc1ccccc1)NCc1ccccc1F
+15,5,O=C(Cc1ccccc1)NCc1ccc(F)cc1
+15,6,O=C(Cc1ccccc1)NCc1ccc(F)cc1
+15,7,O=C(Cc1ccccc1)NCc1ccc(F)cc1
+15,8,O=C(Cc1ccccc1)NCc1ccc(F)cc1
+15,9,O=C(Cc1ccccc1)NCc1ccc(Cl)cc1
+15,10,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
+15,11,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
+15,12,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
+15,13,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
+15,14,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
+15,15,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
+15,16,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccccc1
+15,17,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccccc1
+15,18,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccccc1
+15,19,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccccc1
+15,20,O=C(CC(SCc1ccccc1)c1ccccc1)Nc1ccccc1
+16,0,COc1ccccc1NC(=O)c1ccccc1OC
+16,1,COc1ccccc1NC(=O)c1ccccc1OC
+16,2,COc1ccccc1NC(=O)c1ccccc1OC
+16,3,COc1ccccc1NC(=O)c1ccccc1OC
+16,4,COc1ccccc1NC(=O)c1ccccc1OC
+16,5,COc1ccccc1NC(=O)c1ccccc1OC
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+16,7,COc1ccccc1NC(=O)c1ccccc1OC
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+16,9,COc1ccccc1NC(=O)c1ccccc1OC
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+16,13,COc1ccccc1C(O)c1cccc(Cl)c1
+16,14,COc1ccccc1C(O)c1cccc(Cl)c1
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+16,19,COc1ccccc1C(Oc1ccc(Cl)cc1)c1c[nH]cn1
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+17,1,CN(C)CCCCCC(=O)O
+17,2,CN(C)CCCCCC(=O)Nc1ccccc1Cl
+17,3,CN(C)CCCCCC(=O)Nc1ccccc1Cl
+17,4,CN(C)CCCCCC(=O)Nc1ccccc1Cl
+17,5,CN(C)CCCCCC(=O)Nc1ccccc1
+17,6,CN(C)CCCCCC(=O)Nc1ccccc1
+17,7,CN(C)CCCCCC(=O)Nc1ccccc1
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+17,9,CN(C)CCCCCC(=O)Nc1ccccc1
+17,10,CN(C)CCCCCC(=O)Nc1ccccc1
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+17,12,CN(C)C(=O)CCCCc1ccccc1
+17,13,CN(C)C(=O)CCCCc1ccccc1
+17,14,CN(C)C(=O)CCCCc1ccccc1
+17,15,CN(C)C(=O)CCCCc1ccccc1
+17,16,CN(C)C(=O)CCCCc1ccccc1
+17,17,CN(C)C(=O)CCCCc1ccccc1
+17,18,CN(C)C(=O)CCCCc1ccccc1
+17,19,CN(C)C(=O)CCCCc1ccccc1
+17,20,CN(C)C(=O)CCCCc1ccccc1
+18,0,COc1cc(C(=O)C=Cc2ccc(OC)c(OC)c2OC)cc(OC)c1OC
+18,1,COc1cc(C(=O)C=Cc2ccc(OC)c(OC)c2OC)cc(OC)c1OC
+18,2,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)c(OC)c1
+18,3,O=C(O)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
+18,4,O=C(O)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
+18,5,O=C(O)c1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
+18,6,O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(C2CCCCC2)cc1
+18,7,O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)NCc1ccccc1
+18,8,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccc(F)cc1
+18,9,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccc(F)cc1
+18,10,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccc(F)cc1
+18,11,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccc(F)cc1
+18,12,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccc(F)cc1
+18,13,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccc(F)cc1
+18,14,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccccc1
+18,15,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccccc1
+18,16,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccccc1
+18,17,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccccc1
+18,18,O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)o1)Nc1ccccc1
+18,19,O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccccc1
+18,20,O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccccc1
+19,0,CC(CO)NC(=O)c1ccc(Br)o1
+19,1,CC(CO)NC(=O)c1ccc(Br)o1
+19,2,CC(CO)NC(=O)c1ccc(Br)o1
+19,3,CC(C)NC(=O)c1cc(P(=O)(O)O)co1
+19,4,CC(C)NC(=O)c1cc(P(=O)(O)O)co1
+19,5,CC(C)NC(=O)c1cc(P(=O)(O)O)co1
+19,6,CC(C)NC(=O)c1ccc(-c2ccccc2)o1
+19,7,CC(C)N=C(S)NC1C2(CCCC(Cl)(Cl)C2)CC2(CCCCC2)CC12CCCC1(CCCCC1)C2
+19,8,CC(C)N=C(S)NC1C2(CCCC(Cl)(Cl)C2)CCC(C)(O)C12CCCC1(CCCCC1)C2
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+32,17,Nc1ccc(Cl)cc1S(N)(=O)=O
+32,18,Nc1ccc(Cl)cc1S(N)(=O)=O
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+35,9,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccccc1
+35,10,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccccc1
+35,11,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccccc1
+35,12,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccccc1
+35,13,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)NCc1ccccc1
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+36,0,NCCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
+36,1,NCCCC(=O)Nc1ccccc1Cl
+36,2,NCCCC(=O)Nc1ccccc1Cl
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+36,4,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,5,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,6,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,7,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,8,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
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+36,12,NCCCCOc1ccc(Cl)cc1
+36,13,Fc1ccc(CCOc2ccc(Cl)cc2)cc1
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+36,15,Fc1ccc(CCOc2ccc(Cl)cc2)cc1
+36,16,Fc1ccc(CCOc2ccc(Cl)cc2)cc1
+36,17,Fc1ccc(CCOc2ccc(Cl)cc2)cc1
+36,18,Fc1ccc(CCOc2ccc(Cl)cc2)cc1
+36,19,Fc1ccc(CCOc2ccc(Cl)cc2)cc1
+36,20,Fc1ccc(CCOc2ccc(Cl)cc2)cc1
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+37,19,O=C(CC(Sc1ccccc1)c1ccccc1)Nc1cccnc1
+37,20,O=C(CC(Sc1ccccc1)c1ccccc1)Nc1cccnc1
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+38,5,COc1c(C)c(O)c(OC)c(C(=O)NCc2ccccc2)c1OC
+38,6,COc1c(C)c(O)c(OC)c(C(=O)NCc2ccccc2)c1OC
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+38,18,O=C(CSCc1ccccc1)NCc1ccc(Cl)cc1
+38,19,O=C(CSCc1ccccc1)NCc1ccccc1
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+39,0,C=CCNC(c1cc(OC)c(OC)cc1OC)C(F)(F)F
+39,1,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+39,2,C=CCNC(c1ccc(O)cc1)C(F)(F)F
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+39,4,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+39,5,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+39,6,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+39,7,C=CCNC(c1ccc(O)cc1)C(F)(F)F
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+39,10,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,11,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,12,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,13,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,14,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,15,COc1cccc(C=C(C#N)c2ccccc2)c1
+39,16,Oc1cccc(CNC(c2ccccc2)c2ccccc2)c1
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+40,1,CCCCN(CC)c1c(C)cc(O)c(O)c1O
+40,2,CC(C)(C)NC(=O)c1ccc(Br)cc1
+40,3,CC(C)(C)NC(=O)c1ccc(Br)cc1
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+40,5,CC(C)(C)Nc1ccc(O)cc1
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+41,0,O=C(NC1CC1)C1=C(Cl)C=NC(c2ccccc2)C1
+41,1,O=C(NC1CC1)C1=C(Cl)C=NC(c2ccccc2)C1
+41,2,O=C(NC1CC1)C1=C(Cl)C=NC(c2ccccc2)C1
+41,3,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,4,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,5,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,6,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,7,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,8,O=C(NN=Cc1cccnc1)c1ccc(O)cc1
+41,9,O=C(NN=Cc1cccnc1)c1ccc(O)cc1
+41,10,O=C(NN=Cc1ccccn1)c1ccc(O)cc1
+41,11,O=C(NN=Cc1ccccn1)c1ccc(O)cc1
+41,12,O=C(NN=Cc1ccccn1)c1ccc(O)cc1
+41,13,O=C(NO)c1ccc(-c2ccccc2)cn1
+41,14,O=C(NO)c1ccc(-c2ccccc2)cn1
+41,15,O=C(NO)c1ccc(-c2ccccc2)cn1
+41,16,O=C(NO)c1ccc(-c2ccccc2)cn1
+41,17,O=C(NO)c1ccc(-c2ccccc2)cn1
+41,18,O=C(NO)c1ccc(-c2ccccc2)cn1
+41,19,CS(=O)(=O)c1ccc(CSc2nc[nH]n2)cc1
+41,20,CS(=O)(=O)c1ccc(CSc2nc[nH]n2)cc1
+42,0,CNC(=S)NCc1ccco1
+42,1,CNC(=S)NCc1ccco1
+42,2,CNC(=S)NCc1ccco1
+42,3,CNC(=S)NCc1ccco1
+42,4,CNC(=S)NCc1ccco1
+42,5,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,6,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,7,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,8,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
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+42,12,CN(CCOC(c1ccccc1)c1ccccc1)c1cccnc1
+42,13,CN(CCOC(c1ccccc1)c1ccccc1)c1cccnc1
+42,14,CN(CCOC(c1ccccc1)c1ccccc1)c1cccnc1
+42,15,CN(CCSC(=S)N1CCOCC1)c1ccccc1
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+42,19,CN(CCSC(=S)N1CCCCC1)c1ccccc1
+42,20,CN(CCSC(=S)N1CCCCC1)c1ccccc1
+43,0,O=C(NCC(F)(F)F)c1ccccc1
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+43,2,O=C(NCC(F)(F)F)c1ccccc1
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+43,4,O=C(NCC(F)(F)F)c1ccccc1
+43,5,O=C(NCC(F)(F)F)c1ccccc1
+43,6,O=C(NCC(F)(F)F)c1ccccc1
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+44,6,O=C(O)CCC(=O)O
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+44,8,O=C(O)CCC(=O)Nc1ccccc1
+44,9,O=C(O)CCC(=O)Nc1ccccc1
+44,10,O=C(O)CCC(=O)Nc1ccccc1
+44,11,O=C(O)CCC(=O)Nc1ccccc1
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+44,14,O=C(O)CCSc1ccccc1
+44,15,O=S(=O)(NCCc1ccccc1)c1ccccc1
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+44,19,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,20,O=S(=O)(NCCc1ccccc1)c1ccccc1
+45,0,O=C(CCc1ccccc1)NCCNC(=O)OCc1ccccc1
+45,1,O=C(CCc1ccccc1)NCCNC(=O)OCc1ccccc1
+45,2,O=C(CCc1ccccc1)NCCNC(=O)OCc1ccccc1
+45,3,O=C(CCc1ccccc1)NCCn1cc(Cl)cn1
+45,4,O=C(CCc1ccccc1)NCCn1cc(Cl)cn1
+45,5,O=C(CCc1ccccc1)NCCn1cc(Cl)cn1
+45,6,O=C(CCc1ccco1)NCCn1cccn1
+45,7,O=C(CCc1ccco1)NCCn1cccn1
+45,8,O=C(CCc1ccco1)NCCn1cccn1
+45,9,O=C(Cc1ccccc1)NCCNC(=O)c1ccco1
+45,10,O=C(Cc1ccccc1)NCCNC(c1ccccc1)c1ccco1
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+48,10,OCCCC(c1ccccc1)N1CCOCC1
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+56,11,COC(=O)CC(Cc1ccccc1)NC(C)=O
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+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
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+57,9,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,10,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
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+57,12,O=C(Cc1ccc(Cl)cc1)Nc1ccccn1
+57,13,O=C(Cc1ccc(Cl)cc1)Nc1ccccn1
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+71,8,CN(C)CCn1ccnc1
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+73,1,CC(C)OC(C)CNCC(F)(F)F
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+73,5,CC(C)OC(C)CNC(C)(C)C
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+73,7,CC(C)OC(C)CNC(C)(C)C
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+73,9,CC(CO)NCC(N)C(=O)O
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+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
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+75,10,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,11,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,12,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,13,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,14,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,15,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,16,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,17,O=C(NN=Cc1ccccc1F)Nc1ccccn1
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+75,19,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,20,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+76,0,CNCCCC(C)C
+76,1,CNCCCC(C)C
+76,2,CNCCCCC(=O)O
+76,3,CNCCCCC(=O)O
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+79,7,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
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+79,11,COc1ccc(OC)c(OC)c1C=CC(C)=O
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+83,1,CCN(CC)CC(=O)C(O)c1ccncc1
+83,2,CCN(CC)CC(=O)C(O)c1ccncc1
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+83,4,CCN(CC)CC(=O)C(O)c1ccncc1
+83,5,CCN(CC)CC1(C#N)CC1
+83,6,CCN(CC)CC1(C#N)CCCCC1
+83,7,CC(C)CN=C(S)NC(C)c1ccncc1
+83,8,CC(C)CN=C(S)NC(C)c1ccccn1
+83,9,CC(C)CN=C(S)NC(C)c1ccccn1
+83,10,CC(C)CN=C(S)NC(C)c1ccccn1
+83,11,CC(C)CN=C(S)NC(c1ccncc1)C1CC1
+83,12,CC(C)CN=C(S)Nc1cccc(Cl)n1
+83,13,CC(C)CN=C(S)Nc1cccc(Cl)n1
+83,14,CC(C)CN=C(S)Nc1cccc(Cl)n1
+83,15,CC(C)CSc1nnc(-c2ccccn2)o1
+83,16,CC(C)CSc1nnc(-c2ccccn2)o1
+83,17,S=C(NCCc1c[nH]cn1)Nc1ccccn1
+83,18,S=C(NCCc1c[nH]cn1)Nc1ccccn1
+83,19,S=C(NCCc1c[nH]cn1)Nc1ccccn1
+83,20,S=C(NCCc1c[nH]cn1)Nc1ccccn1
+84,0,CNC(=O)Cc1ccccc1Cl
+84,1,CNC(=O)Cc1ccccc1Cl
+84,2,O=C(NCCCl)c1ccccc1Cl
+84,3,O=C(NCCCl)c1ccccc1Cl
+84,4,O=C(NCCCl)c1ccccc1Cl
+84,5,O=C(NCCCl)c1ccccc1Cl
+84,6,O=C(NCCCl)c1ccccc1Cl
+84,7,O=C(NCc1c(Cl)cccc1Cl)c1ccco1
+84,8,O=C(NCc1c(Cl)cccc1Cl)c1ccco1
+84,9,O=C(NCc1ccccc1)c1cccc(Cl)c1
+84,10,O=C(NCc1ccccc1)c1cccc(Cl)c1
+84,11,O=C(NCc1ccccc1)c1ccc(Cl)cc1
+84,12,O=C(NCc1ccccc1)c1ccc(Cl)cc1
+84,13,O=C(NCc1ccccc1)c1ccc(Cl)cc1
+84,14,O=C(NCc1ccccc1)c1ccc(Cl)cc1
+84,15,O=C(NCc1ccccc1)c1ccc(Cl)cc1
+84,16,O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
+84,17,O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
+84,18,O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
+84,19,O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
+84,20,O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
+85,0,COC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1cccc(Cl)c1
+85,1,COC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1cccc(Cl)c1
+85,2,COC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1cccc(Cl)c1
+85,3,COC(=O)c1[nH]c2cc(OC)ccc2c1C(O)c1ccc(Cl)cc1
+85,4,COC(=O)c1[nH]c2cc(OC)ccc2c1C(O)c1ccc(Cl)cc1
+85,5,COC(=O)c1[nH]c2cc(OC)ccc2c1C(O)c1ccc(Cl)cc1
+85,6,COC(=O)c1[nH]c2cc(OC)ccc2c1C(O)c1ccc(Cl)cc1
+85,7,COC(=O)c1[nH]c2cc(OC)ccc2c1C(O)c1ccc(Cl)cc1
+85,8,COC(=O)c1[nH]c2cc(OC)ccc2c1C(O)c1ccc(Cl)cc1
+85,9,COC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1ccc(Cl)cc1
+85,10,COC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1ccc(Cl)cc1
+85,11,COC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1ccc(Cl)cc1
+85,12,COC(=O)c1[nH]c2ccc(OC)cc2c1SCc1ccc(Cl)cc1
+85,13,COC(=O)c1[nH]c2ccc(OC)cc2c1SCc1ccc(Cl)cc1
+85,14,COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(C(C)C)cc1
+85,15,COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(C(C)C)cc1
+85,16,COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(C(C)C)cc1
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+86,12,O=C(Nc1cccc(F)c1)c1ccon1
+86,13,O=C(Nc1cccc(C(F)(F)F)c1)c1cccs1
+86,14,O=C(Nc1cccc(C(F)(F)F)c1)c1cccs1
+86,15,O=C(CSc1ccc(F)cc1)N1CCCCC1
+86,16,O=C(CSc1ccc(F)cc1)N1CCCCC1
+86,17,O=C(CSc1ccc(F)cc1)N1CCCCC1
+86,18,O=C(CSc1ccc(F)cc1)N1CCCCC1
+86,19,O=C(CSc1ccc(F)cc1)N1CCCCC1
+86,20,O=C(CSc1ccc(F)cc1)N1CCCCC1
+87,0,C=CCNC(=O)C=CC(C)=O
+87,1,C=CCNC(=O)C=CC(C)=O
+87,2,C=CCNC(=O)C=Cc1ccccc1
+87,3,C=CCNC(=O)C=Cc1ccccc1
+87,4,C=CCNC(=O)C=Cc1ccccc1
+87,5,C=CCNC(=O)C=Cc1ccccc1
+87,6,C=CCN(CC=C)CC(O)c1ccccc1
+87,7,C=CCN(CC=C)CC(O)c1ccccc1
+87,8,C=CCN(CC=C)CC(O)c1ccccc1
+87,9,C=CCN(CC=C)CC(O)c1ccccc1
+87,10,C=CCN(CC=C)CC(C)O
+87,11,C=CCN(CC=C)CC(C)O
+87,12,C=CCN(CC=C)CC(C)=O
+87,13,S=C(NCCc1ccccc1)Nc1ccccc1
+87,14,S=C(NCCc1ccccc1)Nc1ccccc1
+87,15,S=C(NCCc1ccccc1)Nc1ccccc1
+87,16,S=C(NCCc1ccccc1)Nc1ccccc1
+87,17,S=C(NCCc1ccccc1)Nc1ccccc1
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+87,19,S=C(NCCc1ccccc1)Nc1ccccc1
+87,20,S=C(NCCc1ccccc1)Nc1ccccc1
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+88,2,COc1ccccc1CN(Cc1ccccc1F)C(=O)c1ccoc1C
+88,3,COc1ccccc1CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc(Br)o1
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+88,5,COc1ccccc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)C1CC1
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+88,9,COc1ccccc1CN(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)s1
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+88,12,COc1ccccc1CN1CCN(C(=O)c2ccc(C#N)cc2)CC1
+88,13,COc1ccccc1CN1CCN(C(=O)c2ccc(C#N)cc2)CC1
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+88,15,O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NCc1ccc(F)cc1
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+89,8,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,9,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,10,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,11,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,12,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,13,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,14,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
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+92,3,CCC(C)CNc1cc(-c2ccccc2C)ncn1
+92,4,CCC(C)Cn1c(-c2ccccc2C)n[nH]c1=S
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+94,2,O=C(COc1ccccc1F)NC1CC1
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+94,4,O=C(COc1ccccc1F)NC1CC1
+94,5,O=C(COc1ccccc1F)Nc1cccnc1
+94,6,O=C(COc1ccccc1F)Nc1cccnc1
+94,7,O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,8,O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,9,O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,10,O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,11,O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,12,O=C(COc1cccc(Cl)c1)NC1CCCCC1
+94,13,O=C(COc1ccc(Cl)cc1)Nc1ccccc1
+94,14,O=C(COc1ccc(Cl)cc1)Nc1ccccc1
+94,15,O=C(COc1ccc(Cl)cc1)Nc1ccccc1
+94,16,O=C(COc1ccc(Cl)cc1)Nc1ccccc1
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+94,19,O=C(CSc1ccc(Cl)cc1)NC1CCCCC1
+94,20,O=C(CSc1ccc(Cl)cc1)NC1CCCCC1
+95,0,NCCC(=O)Nc1cccnc1
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+95,20,CN(CCc1ccc(Cl)cc1)C1CCCCC1
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+96,1,CCOc1cc(C=NNC(=O)c2ccccc2O)ccc1O
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+96,4,CCOC(=O)C1CC(C(=O)OCC)C(c2ccccc2)C1N
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+96,7,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,8,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,9,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,10,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,11,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,12,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,13,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,14,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,15,COc1cc(C=NNC(=O)c2cccc(C)c2)ccc1O
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+96,19,COc1cc(C=NNc2nc3ccccc3[nH]2)ccc1O
+96,20,COc1ccc(C=NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
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+97,1,O=C(CCc1cccc(Cl)c1)Nc1cccnc1
+97,2,O=C(CCc1ccc(Cl)cc1)Nc1cccnc1
+97,3,O=C(CCc1ccc(Cl)cc1)Nc1cccnc1
+97,4,O=C(Cc1ccc(Cl)cc1)NC(c1cccnc1)C(F)(F)F
+97,5,O=C(Cc1ccc(Cl)cc1)NC(c1cccnc1)C(F)(F)F
+97,6,O=C(Cc1ccc(Cl)cc1)C(Cl)(Cl)Cl
+97,7,O=C(Cc1ccc(Cl)cc1)C(c1cccnc1)N1CCOCC1
+97,8,O=C(Cc1ccc(Cl)cc1)C(c1cccnc1)N1CCOCC1
+97,9,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,10,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,11,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,12,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,13,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,14,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+97,15,O=C(Cc1ccc(Cl)cc1)c1ccccn1
+97,16,O=C(Cc1ccc(Cl)cc1)c1ccccn1
+97,17,O=C(Cc1ccc(Cl)cc1)c1ccccn1
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+98,0,COCCNCCC(=O)O
+98,1,COCCNCCC(=O)O
+98,2,COCCNCCC(=O)O
+98,3,COCCNCCC(=O)O
+98,4,COCCNCCC(=O)O
+98,5,COCCNCCC(=O)O
+98,6,COCCNCCc1ccccc1O
+98,7,COCCNCCc1ccccc1O
+98,8,COCCNCCc1ccccc1O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..bd42b8e0b1b03211817429fc4835553bcba822ef
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_4.csv
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+21,1,NC(Cc1c(O)cc(O)cc1Br)C(=O)O
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+21,3,NC(CCC(=O)O)C(=O)Nc1c(Cl)cccc1Cl
+21,4,NC(CCC(=O)O)C(=O)Nc1c(Cl)cccc1Cl
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+21,8,NC(=O)CCCN=C(S)NC1CCCCC1
+21,9,NC(=O)CCCN=C(S)NC1CCCCC1
+21,10,NC(=O)CCCN=C(S)NC1CCCCC1
+21,11,NC(=O)CCCN=C(S)NCc1ccco1
+21,12,NC(=O)CCCN=C(S)NCc1ccco1
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+21,14,NC(=O)CCCCN=C(S)NC1CCCCC1
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+21,16,NC(=O)CCCCN=C(S)NCc1ccccc1
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+22,2,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1c(O)cc(O)cc1O
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+34,2,CN(C)C(=O)CC1CC(c2ccco2)=NO1
+34,3,CN(C)C(=O)CC1CC(c2ccco2)=NO1
+34,4,CN(C)C(=O)CC1CC(c2ccco2)=NO1
+34,5,CN(C)C(=O)CCC1(O)C[N+](C)(C)CCO1
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+34,9,CN(C)C(=O)CCCSc1nc2ccccc2o1
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+35,0,O=C(CCc1ccccc1Br)Nc1ccccc1S(=O)(=O)N1CCOCC1
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+35,2,O=C(CCCn1c(=O)c2cccn2c2ccccc21)Nc1ccccc1Cl
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+35,4,O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCc1ccccc1Cl
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+36,0,NCCc1c(O)cc(O)cc1Br
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+36,2,NCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,3,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,4,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,5,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,6,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,7,NCCCCOc1c(Cl)cc(Cl)c(Cl)c1Cl
+36,8,NCCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
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+36,18,CCCCCCCCC(=O)NC1CCCCC1
+36,19,CCCCCCCCCNC(=O)OC
+36,20,CCCCCCCCCCNC(=O)OC
+37,0,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
+37,1,O=C(Cc1ccc(Cl)cc1)NC1CCCC2(CCCCC2)C1
+37,2,O=C(Cc1ccc(Cl)cc1)NC(c1ccccc1)c1cccnc1
+37,3,O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1cccnc1
+37,4,O=C(Cc1ccccc1)NC(c1ccccc1)c1cccnc1
+37,5,O=C(Cc1ccccc1)NC(c1ccccc1)c1cccnc1
+37,6,O=C(Cc1ccccc1)NC(c1ccccc1)c1cccnc1
+37,7,O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1
+37,8,O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1
+37,9,O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1
+37,10,COC(=O)CCC(C)n1ccnc1
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+38,1,COc1c(C)c(O)cc(C)c1CO
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+38,4,COc1c(C)c(O)cc(C)c1CC=C(C)C
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+38,7,COC(=O)CCN=C(S)Nc1cc(C)c(C)c(C)c1C
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+38,9,COC(=O)CCN=C(S)NCc1ccccc1
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+38,11,COC(=O)CCN=C(S)NCc1ccccc1
+38,12,COC(=O)CCN=C(S)NCc1ccccc1
+38,13,COC(=O)CCNC(=O)CSc1ccccc1
+38,14,COC(=O)CCNC(=O)CSCc1ccccc1
+38,15,COC(=O)CCNC(=O)CSCc1ccccc1
+38,16,COC(=O)CCNC(=O)CCS
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+38,18,COC(=O)CCCNC(=O)CSc1ccccc1
+38,19,COC(=O)CCCNC(=O)CSCc1ccccc1
+38,20,CC(C)(C)NC(=O)CCNC(=O)CSc1ccccc1
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+39,1,C=CCNC1(c2ccc(O)cc2)CC1
+39,2,C=CCNC1(c2ccc(O)cc2)CC1
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+39,4,C=CCNC1(c2ccc(O)cc2)CC1
+39,5,C=CCNC1(c2ccc(O)cc2)CC1
+39,6,C=CCNC(c1ccc(O)cc1)C1CC1
+39,7,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+39,8,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+39,9,C=CCNC(C)c1ccc(O)cc1
+39,10,C=CCNC(=S)Nc1ccc(OC)cc1
+39,11,C=CCNC(=S)NCc1ccc(OC)cc1
+39,12,C=CCNC(=S)NCc1ccc(OC)cc1
+39,13,C=CCNC(=S)NCc1ccc(OC)cc1
+39,14,C=CCNC(=S)NCc1ccc(OC)cc1
+39,15,C=CCNC(=O)COc1ccc(C)cc1
+39,16,C=CCNC(=O)COc1ccc(C)cc1
+39,17,C=CCNC(=O)CC(O)c1ccccc1
+39,18,C=CCNC(=O)CC(O)c1ccccc1
+39,19,C=CCNC(=O)CC(O)c1ccccc1
+39,20,CCN(CC)CCCNC(=N)N
+40,0,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
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+40,2,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,3,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,4,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,5,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,6,CC(C)(C)Nc1cccc2ccccc12
+40,7,CC(C)(C)NC=C1CNC(=O)NC1=O
+40,8,CC(C)(C)NC=C1CNC(=O)NC1=O
+40,9,CC(C)(C)NCC(O)c1ccccc1
+40,10,CC(C)(C)NCC(O)c1ccccc1
+40,11,CC(C)(C)NCC(O)c1ccccc1
+40,12,CC(C)(C)NCC(O)c1ccccc1
+40,13,CC(C)(C)NCC(=O)Nc1ccccc1
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+41,1,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,2,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,3,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,4,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,5,O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1
+41,6,O=C(Nc1nccs1)c1ccc(C(F)(F)F)cc1
+41,7,O=C(Nc1nccs1)c1ccc(C(F)(F)F)cc1
+41,8,O=C(Nc1nccs1)c1ccc(C(F)(F)F)cc1
+41,9,CN(C)CC1CCCCC1C(=O)O
+41,10,CN(C)CC(=O)Nc1c2c(nc3ccccc13)CCCC2
+41,11,CN(C)CC(=O)NC1=c2ccccc2=NCC1c1ccccc1
+41,12,CN(C)CC(=O)NCc1ccc(Cl)cc1
+41,13,CN(C)CC(=O)NCc1ccc(C(F)(F)F)cc1
+41,14,CN(C)CC(=O)NCc1ccc(C(F)(F)F)cc1
+41,15,CN(C)CC(=O)NCc1csc(-c2ccccc2)n1
+41,16,CN(C)CC(=O)NCc1csc(-c2ccccc2)n1
+41,17,CN(C)CC(=O)NCCc1ccc(O)cc1
+41,18,CN(C)CC(=O)NCCc1ccc(O)cc1
+41,19,CN(C)CC(=O)NCCc1ccc(O)cc1
+41,20,CN(C)CC(=O)NCCc1ccc(O)cc1
+42,0,CNC(=S)OCc1cccnc1
+42,1,CNC(=S)Nc1ccc(OC)nc1
+42,2,CNC(=S)NCc1ccco1
+42,3,CNC(=S)NCc1ccco1
+42,4,CNC(=S)NCc1ccco1
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+42,7,CNC(=S)NCc1ccco1
+42,8,CNC(=S)NCc1ccco1
+42,9,CNC(=O)COC(C)C
+42,10,CNC(=O)COC(C)C
+42,11,CNC(=O)COC(C)C
+42,12,CNC(=O)COC(=O)c1cccnc1
+42,13,CN(C)CCNC(=O)c1cccnc1
+42,14,CN(C)CCNC(=O)c1cccnc1
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+42,16,CN(C)CCNC(=O)C1(C#N)CCCCC1
+42,17,CN(C)CCNC(=O)C1(C#N)CCCCC1
+42,18,CN(C)CCNC(=O)C(C#N)c1ccccc1
+42,19,CN(C)CCNC(=O)CSc1ccccn1
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+43,0,O=C(NC(c1ccccc1)c1ccccc1)Oc1ccccc1
+43,1,O=C(NC(c1ccccc1)c1ccccc1)Oc1ccccc1
+43,2,O=C(NC(c1ccccc1)c1ccccc1)Oc1ccccc1
+43,3,O=C(NCc1ccccc1)C(Cl)Cl
+43,4,O=C(NCc1ccccc1)C(Cl)Cl
+43,5,O=C(NCc1ccccc1)C(F)(F)F
+43,6,O=C(NCc1ccccc1)C(F)(F)F
+43,7,O=C(NCc1ccccc1)C(F)(F)F
+43,8,O=C(NCc1ccccc1)C(F)(F)F
+43,9,O=C(NCC(O)c1ccccc1)c1ccccc1
+43,10,O=C(NCC(O)c1ccccc1)c1ccccc1
+43,11,O=C(NCC(O)c1ccccc1)c1ccccc1
+43,12,O=C(NCC(O)c1ccccc1)c1ccccc1
+43,13,O=C(NCC(O)c1ccccc1)c1ccccc1
+43,14,N=C(N)NCC(O)c1ccccc1
+43,15,N=C(N)NCC(c1ccccc1)c1ccccc1
+43,16,N=C(N)NCC(c1ccccc1)c1ccccc1
+43,17,N=C(N)NCCC(O)c1ccccc1
+43,18,N=C(N)NCCC(N)C(=O)O
+43,19,N=C(N)NCCC(N)C(=O)O
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+44,4,O=C(O)CCS(=O)(=O)c1ccccc1
+44,5,O=C(O)CCS(=O)(=O)c1ccccc1
+44,6,O=C(O)CCSc1ccccc1
+44,7,O=C(O)CCC(=O)Nc1ccccc1
+44,8,O=C(O)CCC(=O)Nc1ccccc1
+44,9,O=C(O)CCC(=O)Nc1ccccc1
+44,10,O=C(O)CCC(=O)Nc1ccccc1
+44,11,O=C(O)CCC(=O)Nc1ccccc1
+44,12,O=C(NCCc1ccccc1)c1ccccc1
+44,13,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,14,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,15,O=C(NCCCc1ccccc1)NS(=O)(=O)c1ccccc1
+44,16,O=C(NCCCc1ccccc1)NS(=O)(=O)c1ccccc1
+44,17,O=C(NCCCc1ccccc1)Nc1ccccc1
+44,18,O=C(NCCCc1ccccc1)Nc1ccccc1
+44,19,O=C(NCCCc1ccccc1)Nc1ccccc1
+44,20,O=C(NCCCc1ccccc1)Nc1ccccc1
+45,0,O=C(C=Cc1ccco1)Nc1ccccc1CN1CCOCC1
+45,1,O=C(Cc1ccccc1Cl)NCCn1cccn1
+45,2,O=C(Cc1ccccc1)NCCOc1ccccc1Cl
+45,3,O=C(Cc1ccccc1)NCCOc1ccccc1Cl
+45,4,O=C(Cc1ccccc1)NCCOc1ccccc1Cl
+45,5,O=C(Cc1ccccc1)NCCNC(=O)c1ccc(Br)o1
+45,6,O=C(Cc1ccccc1)NCCNC(=O)c1occc1Br
+45,7,O=C(CCc1ccccc1)NCCNC1(c2ccccc2)CCCC2(CCCCC2)C1
+45,8,O=C(CCc1ccccc1)NCCNC(=O)c1ccco1
+45,9,O=C(CCc1ccccc1)NCCNC(=O)c1ccco1
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+45,11,O=C(CCCOc1ccccc1)NCCNC(=O)c1cccnc1
+45,12,O=C(CCCc1ccccc1)NCCNC(=O)NC1CCCCC1
+45,13,CN(C)CCCCCNC(=O)NCc1ccccc1O
+45,14,CN(C)CCCCCNC(=O)NCc1ccccc1O
+45,15,CN(C)CCCCCCNC(=O)NCc1ccccc1
+45,16,CN(C)CCCCCCNC(=O)NCc1ccccc1
+45,17,CN(C)CCCCCCNC(=O)NCc1ccccc1
+45,18,CN(C)CCCCCCNC(=O)NCCc1ccccc1
+45,19,CN(C)CCCCCCNC(=O)NCCc1ccccc1
+45,20,CN(C)CCCCCCNC(=O)NCCc1ccccc1
+46,0,CC(C)c1ccc(OCC(=O)N2CCOCC2)cc1
+46,1,CC(C)CC(NS(=O)(=O)c1ccccc1Cl)C(=O)O
+46,2,CC(C)CC(NS(=O)(=O)c1ccccc1Cl)C(=O)O
+46,3,CC(C)CC(NS(=O)(=O)c1ccccc1Cl)C(=O)O
+46,4,CC(C)CC(NC(=O)c1ccco1)C(=O)O
+46,5,CCC(C)C(NC(=O)C(C)(C)O)C(=O)O
+46,6,CCC(C)C(NC(=O)C(C)(C)N)C(=O)O
+46,7,CCC(C)C(NC(=O)C(C)N)C(=O)O
+46,8,CCC(C)C(NC(=O)CS)C(=O)O
+46,9,CCC(C)C(=O)NCC1(N(C)C)CCCCC1
+46,10,CCC(C)C(=O)NCC1(N(C)C)CCCCC1
+46,11,CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(N)=O
+46,12,CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(N)=O
+46,13,CC(C)CC(N)C(=O)NCC(=O)O
+46,14,CC(C)CC(N)C(=O)NCC(N)C(=O)O
+46,15,CC(C)CC(N)C(=O)NCC(N)C(=O)O
+46,16,CC(C)CC(N)C(=O)NCC(N)C(=O)O
+46,17,CC(C)CC(N)C(=O)NCC(N)C(=O)O
+46,18,CC(C)CC(N)C(=O)NCC(N)C(=O)O
+46,19,CC(C)CC(N)C(=O)NCC(N)C(=O)O
+46,20,CC(C)CC(N)C(=O)NCCC(=O)O
+47,0,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)cc(Cl)c1Cl
+47,1,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)cc(Cl)c1Cl
+47,2,CN(C)CCC(C)(C)Sc1ccccc1F
+47,3,CN(C)CCC(C)(C)Sc1ccccc1F
+47,4,CN(C)CCCC(C)(O)C(F)(F)F
+47,5,CC(CCCN(C)C)Sc1ccccc1F
+47,6,CN(C)CCCC(C)(C)Sc1ccccc1F
+47,7,CN(C)CCCC(C)(C)Sc1ccccc1F
+47,8,CN(C)CCCC(C)(C)Sc1ccccc1F
+47,9,CN(C)CCCC(C)(C)C=NO
+47,10,CN(C)CCCC(C)(C)C=NO
+47,11,CN(C)CCCC(C)(C)C=NO
+47,12,CN(C)CCCCC(C)(C)Sc1ccccc1F
+47,13,CN(C)CCCCC(C)(C)C(=O)O
+47,14,CN(C)CCCCCC(=O)Nc1ccccc1C(F)(F)F
+47,15,CN(C)CCCCCC(=O)Nc1ccccc1C(F)(F)F
+47,16,CN(C)CCCCCC(=O)NCc1ccccc1F
+47,17,CN(C)CCCCCCC(=O)Nc1c(F)c(F)c(F)c(F)c1S(N)(=O)=O
+47,18,CN(C)CCCCCCC(=O)Nc1ccccc1C(F)(F)F
+47,19,CN(C)CCCCCCC(=O)NCC(C)(C)C
+47,20,CN(C)CCCCCCC(=O)NCC(C)(C)C
+48,0,OCCC(O)C(F)(F)F
+48,1,OCCC(O)c1ccccc1
+48,2,OCCC(O)c1ccccc1
+48,3,OCCC(c1ccccc1)N1CCOCC1
+48,4,OCCC(c1ccccc1)N1CCOCC1
+48,5,OCCC(c1ccccc1)N1CCOCC1
+48,6,OCCC(c1ccccc1)N1CCOCC1
+48,7,NC(CCCO)C(=O)O
+48,8,NC(CCCO)C(=O)O
+48,9,NC(CCCO)C(=O)O
+48,10,NC(CCCO)C(=O)O
+48,11,NC(CCCO)C(=O)O
+48,12,CCCCCCC(N)=O
+48,13,CCCCCCCNC(C)=O
+48,14,CCCCCCCNC(C)=O
+48,15,CCCCCCCNC(C)=O
+48,16,CCCCCCCNC(C)=O
+48,17,CCCCCCCCNC(C)=O
+48,18,CCCCCCCCNC(C)=O
+48,19,CCCCCCCCNC(C)=O
+48,20,CCCCCCCCNC(C)C
+49,0,COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=S)NC1c1cccc(OC)c1
+49,1,COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=S)NC1c1cccc(OC)c1
+49,2,COC(=O)C1=C(C)N(CC=Cc2ccccc2)C(=O)NC1c1ccc(OC)c(OC)c1
+49,3,COC(=O)C(Cc1ccccc1)Nc1c(NCc2ccc(OC)c(OC)c2)c(=O)c1=O
+49,4,COC(=O)C(Cc1ccccc1)Nc1c(NCc2ccc(OC)cc2)c(=O)c1=O
+49,5,COC(=O)C(Cc1ccccc1)Nc1c(NCc2ccc(OC)cc2)c(=O)c1=O
+49,6,COC(=O)C(Cc1ccccc1)NCCNc1nc(Oc2ccc(Cl)cc2)nc2[nH]cnc12
+49,7,CC(C)N(CCO)CCCNc1cc(-c2ccc(Br)cc2)nc(-c2ccccc2)n1
+49,8,CC(C)N(CCO)CCCNc1cc(-c2ccc(Br)cc2)nc(-c2ccccc2)n1
+49,9,CC(C)(N)C(=O)NCCCNc1cc(-c2ccc(Br)cc2)nc(-c2ccccc2)n1
+49,10,CC(C)(N)C(=O)NCCCNCc1c(O)ccc2ccccc12
+49,11,CC(C)(N)C(=O)NCCCNCc1c(O)ccc2ccccc12
+49,12,CC(C)(N)C(=O)NCCCNCCCNc1ccnc2cc(Cl)ccc12
+49,13,CC(C)(N)C(=O)NCCCNCCCNc1c2ccccc2nc2ccccc12
+49,14,CC(C)(N)C(=O)NCCCNCCCNc1c2ccccc2nc2ccccc12
+49,15,CC(C)(N)C(=O)NCCCNCCCNCc1ccc2ccccc2c1
+49,16,CC(C)(N)C(=O)NCCCNCCCNCCCNC(=O)NCc1ccccc1
+49,17,CC(C)(N)C(=O)NCCCNCCCNCCCNC(=O)NCc1ccccc1
+49,18,CC(C)(N)C(=O)NCCCNCCCNCCCNC(=O)NCCCCCN
+49,19,CC(C)(N)C(=O)NCCCNCCCNCCCNC(=O)CCCCc1ccccc1
+49,20,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCNCCCNCCCNC(=O)C(C)(C)N
+50,0,CNC1(C)CC1(C)C
+50,1,CNC(C)C1(O)CC1
+50,2,CNC(C)C1(O)CC1
+50,3,CNC(C)C1(O)CC1
+50,4,CNC(C)C(O)c1ccco1
+50,5,CNC(C)C(O)c1ccco1
+50,6,CNC(C)C(O)c1ccco1
+50,7,CNC(C)C(O)c1ccco1
+50,8,CNC(C)C(O)c1ccco1
+50,9,CNC(C)C(O)c1ccco1
+50,10,CNC(C)C(O)C(N)=O
+50,11,CNC(C)C(O)C(N)=O
+50,12,CNC(C)C(O)C(N)=O
+50,13,CNC(C)CNC(=O)OC(C)(C)C
+50,14,CNC(C)CNC(=O)c1ccco1
+50,15,CNC(C)CNC(=O)c1ccco1
+50,16,CNC(C)CNC(=O)c1ccco1
+50,17,CN(C)CCCNC1CCCC2(CCCCC2)C1
+50,18,CN(C)CCCNC(=O)c1ccco1
+50,19,CN(C)CCCNC(=O)c1ccco1
+50,20,CN(C)CCCNC(=O)c1ccco1
+51,0,NC(CO)C(O)c1ccccc1
+51,1,NC(CO)C(O)c1ccccc1
+51,2,NC(CO)C(O)c1ccccc1
+51,3,NC(CO)C(O)c1ccccc1
+51,4,NC(CO)C(O)c1ccccc1
+51,5,NC(CO)C(O)c1ccccc1
+51,6,NC(CO)C(O)c1ccccc1
+51,7,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,8,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,9,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,10,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,11,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,12,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,13,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,14,NC(CNC(=O)C(N)Cc1ccccc1)C(=O)O
+51,15,NC(CNC(=O)C(N)Cc1ccccc1)C(=O)O
+51,16,NC(CNCC(F)(F)F)C(=O)O
+51,17,NC(CNCC(=O)O)C(=O)O
+51,18,NC(=O)CCNC(=O)C(N)c1ccccc1
+51,19,NC(=O)CCNC(=O)C(N)c1ccccc1
+51,20,NC(=O)CCNC(=O)C(N)c1ccccc1
+52,0,O=C(CCc1ccccc1[N+](=O)[O-])NCC1CCCO1
+52,1,O=C(CCc1ccccc1O)NCc1ccccc1[N+](=O)[O-]
+52,2,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccccc1O
+52,3,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]
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+65,9,CCCCCCCCNC(=O)c1ccccc1
+65,10,CCCCCCCCNC(=O)c1ccccc1
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+66,12,COc1cc(CNCC(=O)NCc2ccc3ccccc3c2)ccc1O
+66,13,COCCNC(=O)CCNc1ncnc2c(C(N)=O)cccc12
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+66,16,CCN(CC)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O
+66,17,CCN(CC)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O
+66,18,CCN(CC)CCCNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
+66,19,CCN(CC)CCCNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
+66,20,CC(C)(C)NCCCNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
+67,0,O=C(O)C(CO)Nc1ccccc1
+67,1,O=C(O)C(CO)Nc1ccccc1
+67,2,O=C(O)C(CO)Nc1ccccc1
+67,3,O=C(NC(CO)C(=O)O)c1ccccc1
+67,4,O=C(NC(CO)C(=O)O)c1ccccc1
+67,5,O=C(NC(CO)C(=O)O)c1ccccc1
+67,6,O=C(NC(CO)C(=O)O)c1ccccc1
+67,7,O=C(O)C(CO)NCc1ccccc1
+67,8,O=C(O)C(CNCCO)c1ccccc1
+67,9,O=C(O)C(CNCCO)c1ccccc1
+67,10,O=C(O)CC(NCCO)c1ccccc1
+67,11,O=C(O)CC(NCCO)c1ccccc1
+67,12,O=C(O)CC(NCCO)c1ccccc1
+67,13,O=C(O)CC(NCCO)c1ccccc1
+67,14,O=C(O)CC(NCCO)c1ccccc1
+67,15,O=C(O)CC(NCCO)c1ccccc1
+67,16,O=C(O)CCNCC(O)CO
+67,17,O=C(O)CCNCC(O)CO
+67,18,COC(=O)CCCNC(=S)Nc1ccccc1
+67,19,COC(=O)CCCNC(=S)NCc1ccccc1
+67,20,COC(=O)CCCNC(=S)NCc1ccccc1
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+68,1,Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1
+68,2,Cc1ccccc1C(C)NCc1cn(-c2cccc(Cl)c2)c2ccc(Cl)cc12
+68,3,Cc1ccccc1C(C)NCCS(=O)(=O)c1ccc(Cl)cc1Nc1nc2cc(Cl)ccc2[nH]1
+68,4,Cc1ccc2cc(CN(Cc3ccc(Cl)cc3)Cc3nc4cc(Cl)ccc4[nH]3)c(O)nc2c1C
+68,5,Cc1ccccc1C(=O)NCCSc1cc(-c2cccc(Cl)c2)cc(-c2ccc(Cl)cc2)n1
+68,6,CC(C)CC1CN(Cc2cccc(NC(=O)c3ccc(Br)cn3)c2)CCN1CC(C)C
+68,7,CC(C)CC1CN(Cc2cccc(NC(=O)c3ccc(Br)cn3)c2)CCN1CC(C)C
+68,8,CC(C)CC1CN(Cc2cccc(NC(=O)c3ccc(Br)cn3)c2)CCN1CC(C)C
+68,9,CC(C)CC(Nc1nc2cc(C(=O)O)ccc2n1Cc1cccc(Cl)c1)C(=O)NCc1ccncc1
+68,10,CC(C)CC(NCc1cccc(N2CCN(c3cccc(Cl)c3)CC2)n1)C(=O)OCc1ccccc1
+68,11,CC(C)CC(=O)Nc1nc2ccc(-c3ccc(CN4CCN(C)CC4)nc3)cc2[nH]1
+68,12,CC(C)CC(=O)Nc1nc2ccc(-c3ccc(CN4CCN(C)CC4)nc3)cc2[nH]1
+68,13,CC(C)CC(=O)Nc1nc2ccc(-c3ccc(CN4CCN(C)CC4)nc3)cc2[nH]1
+68,14,CC(C)CC(=O)Nc1nc2ccccc2n1CCCCN1CCN(c2cccc(Cl)c2)CC1
+68,15,CC(C)CC(=O)Nc1nc2ccccc2n1CCCCN1CCN(c2cccc(Cl)c2)CC1
+68,16,CC(C)(CC(=O)NCCN1CCN(c2cccc(-c3ccc(C(F)(F)F)cc3)n2)CC1)c1ccccc1
+68,17,CC(=O)CCCN1CCN(CCCNc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cn2)CC1
+68,18,CC(=O)CCCN1CCN(CCCNc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cn2)CC1
+68,19,CC(=O)CCCN1CCN(CCCNc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cn2)CC1
+68,20,CC(=O)CCCN1CCN(CCCNC(=O)c2ccc3c(c2)nc(-c2ccc(Cl)cc2)n3C2CCCCC2)CC1
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+69,1,CCN(CC)CCNc1cc(=O)oc2ccc(Cl)cc12
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+69,3,CCN(CC)C(=O)C=Cc1ccc(Br)cc1
+69,4,CCN(CC)C(=O)CNc1cc(=O)oc2ccc(C)cc12
+69,5,CC(C)NC(=O)C=Cc1ccc(Br)cc1
+69,6,CC(C)NC(=O)C=Cc1ccc(Br)cc1
+69,7,CC(C)NC(=O)CNCc1ccc(Br)cc1
+69,8,CC(C)NC(=O)CNCc1cc(=O)oc2ccccc12
+69,9,CC(C)NC(=O)CNCc1cc(=O)oc2ccccc12
+69,10,CC(C)NC(=O)CNCc1cc(=O)oc2ccccc12
+69,11,CC(C)NC(=O)CNCc1cc(=O)oc2ccccc12
+69,12,CC(C)NC(=O)CNCc1cc(=O)oc2ccccc12
+69,13,CC(C)NC(=O)CNCCCn1cncn1
+69,14,CC(C)NC(=O)CNCCCn1cncn1
+69,15,CC(C)NC(=O)CNCCCn1cncn1
+69,16,CC(C)(C)NC(=O)CNCc1csc(-c2ccccc2)n1
+69,17,CC(C)(C)NC(=O)CNCCCn1cncn1
+69,18,CC(C)(C)NC(=O)CNCCCNC(=O)c1ccccc1
+69,19,CC(C)(C)NC(=O)CNCCCNc1nc2ccccc2s1
+69,20,CC(C)(C)NC(=O)CNCCCNc1nc2ccccc2s1
+70,0,S=C(Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Oc1ccccc1
+70,1,S=C(Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Oc1ccccc1
+70,2,Oc1cc(NC(=S)Oc2ccccc2)c(O)c(Cl)c1O
+70,3,Oc1cc(NC(=S)Oc2ccccc2)c(O)c(Cl)c1O
+70,4,Oc1cc(NC(=S)Oc2ccccc2)c(O)c(Cl)c1O
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+70,6,CNC(=S)Oc1ccccc1
+70,7,CC(C)NC(P(=O)(O)O)P(=O)(O)O
+70,8,CC(C)NC(P(=O)(O)O)P(=O)(O)O
+70,9,CC(C)NC(O)P(=O)(O)O
+70,10,CC(C)NC(O)P(=O)(O)O
+70,11,CC(C)NC(O)P(=O)(O)O
+70,12,CC(C)NC(O)P(=O)(O)O
+70,13,CC(C)NC(O)P(=O)(O)O
+70,14,CC(C)NCP(=O)(O)O
+70,15,CC(C)NCP(=O)(O)O
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+70,17,CC(C)NCP(=O)(O)O
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+71,0,CC(C)Nc1ccc(Cl)cc1
+71,1,CC(C)NCc1ccccc1
+71,2,CC(C)NCc1ccccc1
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+71,8,CC(C)(NCc1ccccc1)C(=O)O
+71,9,CC(C)(NCc1ccccc1)C(=O)O
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+72,1,O=C(O)c1ccccc1Cl
+72,2,O=C(Nc1ccccc1Cl)c1ccco1
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Nc1ccccc1Cl)c1ccco1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,8,O=C(COc1ccccc1)Nc1ccccc1
+72,9,O=C(OCC(=O)N1CCOCC1)c1ccccc1
+72,10,O=C(OCC(=O)N1CCOCC1)c1ccccc1
+72,11,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,12,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,13,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,14,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,15,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,16,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,17,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,18,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,19,O=C(CNC(=O)c1ccccc1)Oc1ccccc1
+72,20,O=C(CNC(=O)c1ccccc1)Oc1ccccc1
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+73,2,CC(CO)NC(C)C(F)(F)F
+73,3,CC(CO)NC(C)C(F)(F)F
+73,4,CC(CO)NCC(O)c1cccnc1
+73,5,CC(CO)NCC(O)C(F)(F)F
+73,6,CC(NCC(C)(C)CO)C(=O)O
+73,7,CC(NCC(C)(C)C(N)=O)C(=O)O
+73,8,CC(NCC(C)(C)C(N)=O)C(=O)O
+73,9,CC(CO)NCC(C)(C)C(N)=O
+73,10,CC(C)(CNCC(O)C(F)(F)F)C(N)=O
+73,11,CC(C)(CNCC(O)C(F)(F)F)C(N)=O
+73,12,CC(C)(CNCC(O)C(F)(F)F)C(N)=O
+73,13,CC(C)(CNCC(O)C(F)(F)F)C(N)=O
+73,14,CC(C)(CNCC(O)C(F)(F)F)C(N)=O
+73,15,CC(C)(CNCC(O)C(F)(F)F)C(N)=O
+73,16,CC(C)(CNCC(O)C(F)(F)F)CN1CCCCC1
+73,17,CC(C)(CNCC(N)Cc1ccccc1)C(O)CO
+73,18,CC(C)(CNCC(N)Cc1ccccc1)C(O)C(F)(F)F
+73,19,CC(C)(CNCC(N)Cc1ccccc1)C(O)C(F)(F)F
+73,20,CC(C)(CNCC(N)Cc1ccccc1)C(O)C(F)(F)F
+74,0,CNC(=O)C=Cc1c(OC)c(OC)c(OC)c2c1OCO2
+74,1,CNC(=O)C=Cc1c(OC)c(OC)c(OC)c2c1OCO2
+74,2,CN(C)CC=C(c1ccccc1)c1c(Cl)cccc1Cl
+74,3,CN(C)CC=C(c1ccccc1)c1c(Cl)cccc1Cl
+74,4,CN(C)CC=C(c1ccccc1)c1c(Cl)cccc1Cl
+74,5,Cc1ccccc1NC(=O)C=CCN(C)C
+74,6,Cc1ccccc1NC(=O)C=CCN(C)C
+74,7,Cc1ccccc1NC(=O)C=CCN(C)C
+74,8,CN(C)CCNC(=O)c1c2c(nc3ccccc13)CCCC2
+74,9,CN(C)CCNC(=O)c1c2c(nc3ccccc13)CCCC2
+74,10,CN(C)CCNC(=O)C=Cc1ccccc1
+74,11,CN(C)CCNC(=O)C=Cc1ccccc1
+74,12,CN(C)CCNC(=O)C=Cc1ccccc1
+74,13,CN(C)CCNC(=O)Cc1c(O)c2c(c3occc13)CCO2
+74,14,CN(C)CCNC(=O)Cc1coc2ccccc12
+74,15,CN(C)CCCNC(=O)C=Cc1ccccc1
+74,16,CN(C)CCCNC(=O)C=Cc1ccccc1
+74,17,CN(C)CCCNC(=O)C=Cc1ccccc1
+74,18,CN(C)CCCNC(=O)C=Cc1ccccc1
+74,19,CN(C)CCCNC(=O)C=Cc1ccccc1
+74,20,Cc1c(C)c(C=CC(=O)NCCCN(C)C)c(C)c(C)c1O
+75,0,O=C(Nc1ccccc1F)c1ccco1
+75,1,O=C(Nc1ccccc1F)c1ccco1
+75,2,O=C(Nc1ccccc1F)c1ccco1
+75,3,O=C(Nc1ccccc1F)c1ccco1
+75,4,O=C(Nc1nnc(Cl)s1)c1ccccc1F
+75,5,O=C(Nc1nncs1)c1ccccc1F
+75,6,O=C(Nc1nncs1)c1ccccc1F
+75,7,O=C(Nc1nncs1)c1ccccc1F
+75,8,O=C(Nc1nncs1)c1ccccc1F
+75,9,CN(C)CCNC(=O)c1ccccc1F
+75,10,CN(C)CCNC(=O)c1ccccc1F
+75,11,CN(C)CCNC(=O)c1ccccc1F
+75,12,CN(C)CCNC(=O)c1ccccc1F
+75,13,CN(C)CCNC(=O)c1ccccc1F
+75,14,CN(C)CCNC(=O)c1ccccc1F
+75,15,CN(C)CCNC(=O)c1ccccc1F
+75,16,CN(C)CCNC(=O)c1ccccc1F
+75,17,CN(C)CCNC(=O)c1ccccc1F
+75,18,CN(C)CCNC(=O)c1ccccc1F
+75,19,CN(C)CCNC(=O)c1ccccc1F
+75,20,CN(C)CCNC(=O)c1ccccc1F
+76,0,C=CC=CC(C)(C)C
+76,1,C=CC=CC(C)(C)C
+76,2,C=CC=CC(C)(C)C
+76,3,C=CC=CC=CC(C)C
+76,4,C=CC=CC=CC(C)C
+76,5,C=CCNC(=O)CCc1ccccc1
+76,6,CNCCCC=C(c1ccccc1)c1ccccc1
+76,7,CNCCCC=C(c1ccccc1)c1ccccc1
+76,8,CNCCCC=C(c1ccccc1)c1ccccc1
+76,9,CNC(=O)CCCc1ccccc1
+76,10,CNC(=O)CCCc1ccccc1
+76,11,CNC(=O)CCCc1ccccc1
+76,12,CNC(=O)CCCCNC(C)=O
+76,13,CNC(=O)CCCCNC(C)=O
+76,14,CCN(CC)CCCCCNC(C)=O
+76,15,CCN(CC)CCCCCNC(C)=O
+76,16,CCN(CC)CCCCCNC(C)=O
+76,17,CCN(CC)CCCCCNC(=O)c1ccccc1
+76,18,CCN(CC)CCCCCCNC(=N)N
+76,19,CCN(CC)CCCCCCNC(=N)N
+76,20,CCN(CC)CCCCCCNC(=N)N
+77,0,O=C(Cc1ccccc1Cl)Nc1ccccc1Cl
+77,1,O=C(Cc1ccccc1Cl)NCc1ccco1
+77,2,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,3,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,4,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,5,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,6,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,7,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,8,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,9,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,10,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,11,O=C(CCCc1ccccc1)NC(=S)Nc1c(Cl)cccc1Cl
+77,12,O=C(CCCc1ccccc1)NC(CO)c1ccccc1
+77,13,O=C(O)CCCCC(=O)NO
+77,14,O=C(O)CCCCCNC(=O)c1ccccc1
+77,15,O=C(O)CCCCCNC(=O)c1ccccc1
+77,16,O=C(O)CCCCCNC(=O)c1ccccc1
+77,17,O=C(O)CCCCCNC(=O)c1ccccc1
+77,18,O=C(O)CCCCCNC(=O)c1ccccc1
+77,19,O=C(O)CCCCCCNC(=O)c1ccccc1
+77,20,O=C(O)CCCCCCNC(=O)c1ccccc1
+78,0,CC(C)(C)c1nc(N)no1
+78,1,CC(C)(C)c1nc(N)no1
+78,2,CC(C)(C)c1nc(N)no1
+78,3,CC(C)(C)C(O)(c1ccncc1)c1ccc(Cl)cc1
+78,4,CC(C)(C)C(N)C(=O)O
+78,5,CC(C)(C)C(N)C(=O)O
+78,6,CC(C)(C)C(N)C(=O)O
+78,7,CC(C)(C)C(=O)Nc1c(-c2ccccc2)ncc(C(F)(F)F)c1O
+78,8,CC(C)(C)C(=O)Nc1c(-c2ccccc2)ncc(C(F)(F)F)c1O
+78,9,CC(C)(C)C(=O)NCc1ccco1
+78,10,CC(C)(C)C(=O)NCc1ccco1
+78,11,CC(C)(C)C(=O)NCc1ccco1
+78,12,CC(C)(C)C(=O)NCc1cccnc1
+78,13,CC(C)(C)C(=O)NCc1cccnc1
+78,14,CC(C)(C)C(=O)NCc1cccnc1
+78,15,CC(C)(C)C(=O)NCc1cccnc1
+78,16,CC(C)(C)C(=O)NCC(O)c1ccccc1
+78,17,CC(C)(C)C(=O)NCC(O)c1ccccc1
+78,18,CC(C)(C)C(=O)NCC(O)c1ccccc1
+78,19,CC(C)(C)C(=O)NCC(O)c1ccccc1
+78,20,CC(C)(C)C(=O)NCCC(N)=O
+79,0,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,1,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,2,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,3,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,4,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,5,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,6,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,7,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,8,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,9,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,10,CCN(CC)CCCC(C)O
+79,11,CC(C)(C)NCCC(=O)O
+79,12,CC(C)(C)NCCC(=O)O
+79,13,CC(C)(C)NCCC(=O)O
+79,14,CC(C)(C)NCCC(=O)O
+79,15,CC(C)(C)NCCCC(=O)O
+79,16,CC(C)(C)NCCCC(=O)O
+79,17,CC(C)(C)NCCCC(=O)O
+79,18,CC(C)(C)NCCCC(=O)O
+79,19,CC(C)(C)NCCCC(=O)O
+79,20,CC(C)(C)NCCCC(=O)O
+80,0,O=S(=O)(C=Cc1ccccc1Cl)Nc1ccccc1
+80,1,O=C(O)c1cccc(NC(=O)c2ccccc2)c1
+80,2,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
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+80,4,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,5,O=C(NCc1c(Cl)cccc1Br)c1cccs1
+80,6,O=C(NCc1c(Cl)cccc1Br)c1cccs1
+80,7,O=C(NCc1c(Cl)cccc1Br)c1cccs1
+80,8,O=C(NCc1c(Cl)cccc1Br)c1cccs1
+80,9,O=C(NCCc1ccccc1)Nc1cccs1
+80,10,O=C(NCCc1ccccc1)Nc1cccs1
+80,11,O=C(NCCc1ccccc1)Nc1cccs1
+80,12,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,13,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,14,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,15,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,16,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,17,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,18,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,19,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
+80,20,O=C(NCCCNC(=O)c1cccs1)c1ccccc1
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+81,1,COc1ccccc1NC(=S)Nc1ccccc1C
+81,2,COc1ccccc1NC(=O)c1cccc2cccc(O)c12
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+81,4,COc1ccccc1NC(=O)c1c(O)ccc2ccccc12
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+81,6,COc1ccccc1NC(=O)C=Cc1ccccc1O
+81,7,COc1ccccc1NC(=O)CN(Cc1ccccc1)C(C)=O
+81,8,COc1ccccc1NC(=O)CN(Cc1ccccc1)C(C)=O
+81,9,COCCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccccc1
+81,10,COCCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccccc1
+81,11,COCCN(CC(=O)Nc1c(C)cccc1C)C(=O)c1ccccc1
+81,12,COCCN(CC(=O)Nc1c(C)cccc1C)C(=O)c1ccccc1
+81,13,CCN(CC)CCNC(=O)c1ccccc1Oc1ncccn1
+81,14,CCN(CC)CCNC(=O)c1ccccc1N(C)C
+81,15,CCN(CC)CCNC(=O)c1ccccc1NC(=O)c1ccccc1
+81,16,CCN(CC)CCNC(=O)c1ccccc1NC(=O)c1ccccc1
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+81,19,CN(C)C(CNC(=O)NC(C)(C)C)c1ccccc1
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+82,0,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,1,c1ccc(-c2ccc(Nc3cccnc3)cc2)cc1
+82,2,N#Cc1cccc(NC(=O)c2cccs2)c1
+82,3,N#Cc1cccc(NC(=O)c2cccs2)c1
+82,4,Clc1cccc(NCc2cccs2)c1
+82,5,COc1cccc(CNC(=N)N)c1
+82,6,COc1cccc(CNC(=N)N)c1
+82,7,COc1cccc(CNC(=N)N)c1
+82,8,COc1cccc(CNC(=N)N)c1
+82,9,COc1cccc(CNC(=N)N)c1
+82,10,COc1cccc(CNC(=N)N)c1
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+82,13,COc1ccccc1CNC(=O)c1cccs1
+82,14,COc1ccccc1CNC(=O)c1cccs1
+82,15,COc1ccccc1CNC(=O)c1cccs1
+82,16,COc1ccccc1CNC(=O)c1cccs1
+82,17,COc1ccccc1CNC(=O)c1cccs1
+82,18,COc1ccccc1CNC(=O)c1cccs1
+82,19,COc1ccccc1CNCC(=O)Nc1ccccc1
+82,20,COc1ccccc1CCNC(=N)N
+83,0,C=CC(=O)NC(c1c(Cl)nc(Cl)c(Cl)c1Cl)C(F)(F)F
+83,1,CC=CC1(C(=O)OC)CC1(Cl)Cl
+83,2,CC=CC1(C(=O)OC)CC1(C)C
+83,3,Cc1nonc1C(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)N(C)c1cccnc1
+83,5,Cc1nonc1CC(=O)NC1CCC(F)C2(CCCCC2)C1
+83,6,CC(C)CN=C(S)NC(C)c1ccncc1
+83,7,CC(C)CN=C(S)NC(C)c1ccncc1
+83,8,CC(C)CN=C(S)NC(c1ccncc1)C1CC1
+83,9,CC(C)CN=C(S)NC(c1ccncc1)C1CC1
+83,10,CC(C)CNC(=O)C1(C#N)CC1
+83,11,CC(C)CNC(=O)C(C#N)=Cc1ccccn1
+83,12,CC(C)CNC(=O)C(C#N)=Cc1ccccn1
+83,13,CC(C)CNC(=O)C(C#N)=Cc1ccccn1
+83,14,Cc1cnc(SCC(=O)NCC(C)C)nc1
+83,15,CC(C)(CNC(=O)CC1CCCC2(CCCCC2)C1)CNC(=O)C(C#N)=Cc1ccccn1
+83,16,CC(C)(CNC(=O)CC1CCCC2(CCCCC2)C1)CNC(=O)CC1CCCC2(CCCCC2)C1
+83,17,CC(C)CNC(=O)CC(C)S(=O)(=O)c1ccccn1
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+83,19,CC(C)CNC(=O)CC(C)n1ccnc1
+83,20,CC(C)CNC(=O)CC(C)n1ccnc1
+84,0,COc1c(O)c(CCl)c(OC)c2c1OCO2
+84,1,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,2,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,3,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,4,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,5,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,6,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,7,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,8,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,9,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,10,COC(=O)CNCc1c(Cl)cccc1Cl
+84,11,COC(=O)CNCc1c(Cl)cccc1Cl
+84,12,COC(=O)NCCc1c(Cl)cccc1Cl
+84,13,COC(=O)NCCc1c(Cl)cccc1Cl
+84,14,COC(=O)NCCc1c(O)c(Cl)c(O)c(O)c1Cl
+84,15,COC(=O)NCCc1c(C)c(O)c(O)c(Cl)c1O
+84,16,COC(=O)NCCc1cc(O)c(O)c(C(C)=O)c1O
+84,17,COC(=O)NCCCc1ccccc1
+84,18,COC(=O)NCCCc1ccccc1
+84,19,COC(=O)NCCCc1ccccc1
+84,20,COC(=O)NCCCc1ccccc1
+85,0,COc1ccc(Cl)c(C(=O)Oc2cccc3cccnc23)c1
+85,1,COc1cc(C(O)c2c[nH]c3ccc(Br)cc23)ccc1O
+85,2,COC(=O)c1[nH]c2ccc(Br)cc2c1Oc1ccc(Cl)cc1
+85,3,COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Br)o1
+85,4,COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Br)o1
+85,5,COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Br)o1
+85,6,COC(=O)c1[nH]c2cc(OC)ccc2c1C(O)c1ccc(Cl)cc1
+85,7,COC(=O)c1c(C)oc2ccc(OC3CCN(C)CC3)cc12
+85,8,COC(=O)c1c(C)oc2ccc(OC3CCN(C)CC3)cc12
+85,9,COC(=O)c1c(C)oc2ccc(OC3CCN(C)CC3)cc12
+85,10,COC(=O)c1c(C)oc2ccc(OC3CCN(C)CC3)cc12
+85,11,COC(=O)c1c(C)oc2ccc(OC3CCN(C(C)=O)CC3)cc12
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+85,13,COC(=O)C=Cc1cc2cc(OC(C)C)ccc2[nH]1
+85,14,COC(=O)C=Cc1cc2cc(OC(C)C)ccc2[nH]1
+85,15,COC(=O)C=Cc1cn(C(C)=O)c2ccc(OC)cc12
+85,16,COC(=O)C=CC(c1c[nH]c2ccccc12)n1cnc2ccccc21
+85,17,COC(=O)C=CC(c1c[nH]c2ccccc12)n1cnc2ccccc21
+85,18,CC(C)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12
+85,19,CC(C)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12
+85,20,CC(C)(C)NC(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1
+86,0,COc1cc2c(cc1C(=O)O)OCO2
+86,1,COc1ccc2ccccc2c1C(=O)O
+86,2,COc1ccc2ccccc2c1C(=O)O
+86,3,COc1ccc2ccccc2c1C(=O)O
+86,4,COc1ccccc1C(=O)Nc1ccc(F)cc1
+86,5,COc1c(O)cccc1C=C(C)C
+86,6,COc1c(O)cccc1C=C(C)C
+86,7,COc1c(O)cccc1C=C(C)C
+86,8,COc1c(O)cccc1C=C(C)C
+86,9,COc1c(O)cccc1C=C(C)C
+86,10,COc1c(O)cccc1C=C(C)C
+86,11,COc1c(C)cccc1C(=O)Nc1ccccc1
+86,12,COc1c(C)cccc1C(=O)Nc1ccccc1
+86,13,COc1c(C)cccc1C(=O)Nc1ccccc1
+86,14,CCN(CC)CC(=O)Nc1cc2c(c(C)c1C)CCC2
+86,15,CCN(CC)CC(=O)Nc1cc2c(c(C)c1C)CCC2
+86,16,CCN(CC)CC(=O)Nc1ccc(C)cc1
+86,17,CCN(CC)CCC(=O)Nc1ccc2c(c1)OCCO2
+86,18,CCN(CC)CCC(=O)Nc1ccc2c(c1)OCCO2
+86,19,CCN(CC)CCC(=O)Nc1ccc2c(c1)OCCO2
+86,20,CC(C)(C)NCC(=O)Nc1ccc2c(c1)OCCO2
+87,0,C=CCNC(=O)C(C)O
+87,1,C=CCNC(=O)C(C)O
+87,2,C=CCNC(=O)C(C)(O)c1ccccc1
+87,3,C=CCNC(=O)C=Cc1ccccc1
+87,4,C=CCNC(=O)C=Cc1ccccc1
+87,5,C=CCNC(=O)C=Cc1ccccc1
+87,6,C=CCNC(=O)C=Cc1ccccc1
+87,7,C=CCNC(=O)C=CC(C)=O
+87,8,C=CCNC(=O)C=CC(C)=O
+87,9,CCN(CC)CCCNC(=O)Oc1ccccc1
+87,10,CCN(CC)CCCNC(=O)C(N)Cc1ccccc1
+87,11,CCN(CC)CCCNC(=O)C(N)Cc1ccccc1
+87,12,CCN(CC)CCCNC(=O)C(N)Cc1ccccc1
+87,13,CC(C)(C)NCC(O)C=Cc1ccccc1
+87,14,CC(C)(C)NCC(O)C=Cc1ccccc1
+87,15,CC(C)(C)NCC(O)C=Cc1ccccc1
+87,16,CC(C)(C)NCCCNC(=O)C(N)Cc1ccccc1
+87,17,CC(C)(C)NCCCNC(=O)C(N)Cc1ccccc1
+87,18,CC(C)(C)NCCCNC(=O)C(N)Cc1ccccc1
+87,19,CC(C)(C)NCCCNC(=O)C(N)Cc1ccccc1
+87,20,CC(C)(C)NCCCNC(=O)C(N)Cc1ccccc1
+88,0,COc1ccccc1CN1C(=O)C2(C=CCO2)C(O)(c2cccc(C)c2)C12C=CCO2
+88,1,COc1ccccc1CN(Cc1ccco1)C(=O)c1ccccc1F
+88,2,COc1ccccc1CN(Cc1ccco1)C(=O)c1ccccc1F
+88,3,COc1ccccc1CN(Cc1ccco1)C(=O)c1ccccc1F
+88,4,COc1ccccc1CN(Cc1ccco1)C(=O)c1cccc(C(F)(F)F)c1
+88,5,COc1ccccc1CN(Cc1ccco1)C(=O)c1cccc(C(F)(F)F)c1
+88,6,COc1ccccc1CNC(=O)C1CC1c1cc(OC)c(OC)c(OC)c1
+88,7,COc1cccc(C2CC2C(=O)NCc2ccccc2OC)c1
+88,8,COc1cccc(C2CC2C(=O)NCc2ccccc2OC)c1
+88,9,COc1ccccc1CNC(=O)CSc1nc(C)c(C)c(C)n1
+88,10,COc1ccccc1CNC(=O)CSc1nc(C)c(C)c(C)n1
+88,11,COc1ccccc1CNC(=O)CSc1nc(C)c(C)c(C)n1
+88,12,COc1ccccc1CNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1C(C)C
+88,13,COc1ccccc1CNC(=O)CC(=O)N1CCN(c2cccc(C)c2)CC1
+88,14,COc1ccccc1CNC(=O)CC(=O)N1CCN(c2cccc(C)c2)CC1
+88,15,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1cccc(C)c1
+88,16,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1
+88,17,COc1c(C)cccc1NC(=O)CCNC(=O)C1COc2ccccc2O1
+88,18,COCCN(CCCNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1
+88,19,COCC(=O)NCCCN1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
+88,20,CC(C)(C)NCC(=O)NC(Cc1ccccc1)C(=O)NC1CCCCN(Cc2ccccc2)C1=O
+89,0,O=C(NNC(=O)c1ccccc1Cl)c1ccco1
+89,1,O=C(NNC(=O)c1ccccc1Cl)c1ccco1
+89,2,O=C(NNC(=O)c1ccccc1Cl)c1ccco1
+89,3,O=C(NNC(=O)c1ccccc1Cl)c1ccco1
+89,4,O=C(NNC(=O)c1ccccc1Cl)c1ccco1
+89,5,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,6,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,7,O=C(NN=Cc1ccccc1Cl)NC1(F)CCCC2(CCCCC2)C1
+89,8,O=C(NN=Cc1ccccc1Cl)NC1(F)CCCC2(CCCCC2)C1
+89,9,O=C(NN=Cc1ccccc1Cl)NC1(c2ccccc2)CCCC2(CCCCC2)C1
+89,10,O=C(NCC(F)(F)F)Nc1c(Cl)cccc1Cl
+89,11,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,12,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,13,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,14,O=C(NCc1ccccc1)NCC(F)(F)F
+89,15,N=C(N)NCC(c1ccccc1)c1ccccc1
+89,16,N=C(N)NCC(c1ccccc1)c1ccccc1
+89,17,N=C(N)NCC(c1ccccc1)c1ccccc1
+89,18,N=C(N)NCC(C(=O)O)c1ccccc1
+89,19,N=C(N)NCC(C(=O)O)c1ccccc1
+89,20,N=C(N)NCC(CS)C(=O)O
+90,0,COc1cccc(OC(=O)c2ccco2)c1
+90,1,COc1cccc(OC(=O)c2ccco2)c1
+90,2,COc1cccc(OC(=O)c2ccco2)c1
+90,3,COc1cccc(OC(=O)c2ccco2)c1
+90,4,COc1cccc(OC(=O)c2ccco2)c1
+90,5,COc1cccc(NC(=O)c2ccco2)c1
+90,6,COc1cccc(NC(=O)c2ccco2)c1
+90,7,COc1cccc(NC(=O)C(O)c2ccccc2)c1
+90,8,COc1cccc(NC(=O)C(O)c2ccccc2)c1
+90,9,COc1cccc(NC(=O)C(O)c2ccccc2)c1
+90,10,COc1cccc(NC(=O)C(O)c2ccccc2)c1
+90,11,COc1ccccc1NC(=O)C(O)(c1ccccc1)c1ccccn1
+90,12,COc1ccccc1NC(=O)C(O)(c1ccccc1)c1ccccn1
+90,13,COc1ccccc1NC(=O)C(O)(c1ccccc1)c1ccccc1
+90,14,COc1ccccc1NC(=O)C(O)(c1ccccc1)c1ccccc1
+90,15,COc1ccccc1NC(=O)C(C)Oc1ccccc1
+90,16,COc1ccccc1NC(=O)C(C)Oc1ccccc1
+90,17,COc1ccccc1NC(=O)C(C)Oc1ccccc1
+90,18,COc1ccccc1NC(=O)C(C)Oc1ccccc1
+90,19,COc1ccccc1NC(=O)C(C)Oc1ccccc1
+90,20,COC(=O)CNC(=O)C(Sc1ccccc1)c1ccccc1
+91,0,O=C(C=Cc1ccco1)c1ccc(O)c(O)c1O
+91,1,O=C(C=Cc1ccco1)c1ccc(O)c(O)c1O
+91,2,N=C(CCO)NOC(=O)c1ccc([N+](=O)[O-])o1
+91,3,N=C(CCO)NOC(=O)c1ccc([N+](=O)[O-])o1
+91,4,N=C(CCO)NOC(=O)c1ccc([N+](=O)[O-])o1
+91,5,N=C(CCO)NOC(=O)c1ccc([N+](=O)[O-])o1
+91,6,N=C(CCO)NC(c1ccco1)C1CC(O)C1
+91,7,N=C(N)CCC(=O)OC1CCC(O)(O)CC1
+91,8,N=C(N)CCC(=O)OC1CCC(O)(O)CC1
+91,9,N=C(N)CCC(=O)OC1CCC(O)(O)CC1
+91,10,N=C(N)CCC(=O)OCC(O)CO
+91,11,N=C(N)CCC(=O)OCC(O)CO
+91,12,N=C(N)CCC(=O)OCC(O)CO
+91,13,N=C(N)CCC(=O)OCC(O)CO
+91,14,C[N+]1(C)CCC(OC(=O)C(O)(CCCNC(=N)N)C(F)(F)F)CC1
+91,15,C[N+]1(C)CCC(OC(=O)C(O)(CCCNC(=N)N)C(F)(F)F)CC1
+91,16,N=C(N)NCCCC(O)C#CC(O)C1CCCCC1
+91,17,N=C(N)NCCCC(=O)OCC(O)CSc1ncccn1
+91,18,N=C(N)NCCCC(=O)OCC(O)CSc1ncccn1
+91,19,C[N+]1(C)CCC(OC(=O)C(O)(CCCCNC(=N)N)C(F)(F)F)CC1
+91,20,N=C(N)NCCCCCC(=O)OC1C(O)(O)C2(CCCCC2)CC2(CCCC[NH2+]2)C12CCCCC2O
+92,0,CCC(C)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
+92,1,CCC(C)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
+92,2,CCC(C)Cn1nc(-c2ccccc2OC)c2c(N)ncnc21
+92,3,CCC(C)CNc1cc(-c2ccccc2)nc2cc(C)nn12
+92,4,CCC(C)CNc1cc(-c2ccccc2C)ncn1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..3b87a0ed59030a73775d78cab124724f325a3040
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_5.csv
@@ -0,0 +1,2101 @@
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+5,18,Oc1cccc(C2CC2c2ccccc2)c1
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+8,4,N=C(Nc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
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+8,16,CSc1cc2c(cc1Oc1c(Cl)cccc1Cl)OCCCO2
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+15,19,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2)CC1
+15,20,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2)CC1
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+16,1,COc1ccccc1C(=O)Nc1cccnc1
+16,2,COc1ccccc1C(=O)Nc1cccnc1
+16,3,COc1ccccc1C(=O)Nc1ccccc1Cl
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+16,6,COc1cccc(C(=O)Nc2ccccc2Cl)c1
+16,7,COc1cccc(C(=O)Nc2ccccc2Cl)c1
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+16,9,COc1cccc(C(=O)Nc2ccccc2Cl)c1
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+17,1,CN(C)CCCCCC(=O)Nc1ccccc1F
+17,2,CN(C)CCCCCC(=O)Nc1ccccc1F
+17,3,CN(C)CCCCCC(=O)Nc1ccccc1F
+17,4,CN(C)CCCCCC(=O)Nc1ccccc1F
+17,5,CN(C)CCCCCC(=O)Nc1ccccc1F
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+17,7,CN(C)CCCCCC(=O)Nc1ccccc1F
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+17,16,CN(C)CCCC(c1cccc(F)c1)c1cccc(Cl)c1
+17,17,CN(C)CCCC(c1cccc(F)c1)c1cccc(Cl)c1
+17,18,CN(C)CCCC(c1cccc(F)c1)c1cccc(Cl)c1
+17,19,CN(C)C(CCCc1cccc(F)c1)c1cccc(Cl)c1
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+31,20,O=P(O)(O)COCc1ccc(CO)cc1
+32,0,NC(=O)COC(=O)n1ccnc1
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+32,2,NC(=O)COC(=O)n1ccnc1
+32,3,NS(=O)(=O)c1c(O)cccc1Cl
+32,4,NS(=O)(=O)c1c(O)cccc1Cl
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+32,13,O=[N+]([O-])c1ccccc1O
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+32,15,O=[N+]([O-])c1ccccc1O
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+33,0,Cc1ncsc1NC(=O)C(F)(F)F
+33,1,Cc1ncsc1NC(=O)C(F)(F)F
+33,2,Cc1ncsc1NC(=O)C(F)(F)F
+33,3,Cc1ncsc1NC(=O)C(F)(F)F
+33,4,Cc1csc(NC(=O)OC(C)(C)C)n1
+33,5,Cc1cnccc1OC(=O)N(C)C
+33,6,Cc1cnccc1OC(=O)N(C)C
+33,7,Cc1cnccc1OC(=O)N(C)C
+33,8,Cc1cnccc1OC(=O)N(C)C
+33,9,Cc1cnccc1OC(=O)N(C)C
+33,10,Cc1cnccc1OC(=O)N(C)C
+33,11,Cc1cnc(OC(=O)N(C)C)cc1OC1CCCCC1
+33,12,Cc1cnccc1Oc1cccc(OC(F)(F)F)c1
+33,13,Cc1cnccc1Oc1cccc(OC(F)(F)F)c1
+33,14,Cc1cnc2ccnc(Oc3cccc(Cl)c3)c2c1
+33,15,Cc1cnc2ccnc(Oc3cccc(Cl)c3)c2c1
+33,16,Cc1cnc2ccnc(Oc3cccc(Cl)c3)c2c1
+33,17,Cc1cnc2ccnc(Oc3cccc(Cl)c3)c2c1
+33,18,Cc1cnc2ccnc(Oc3cc(O)c(Cl)cc3Cl)c2c1
+33,19,Cc1nccc2c(Oc3cccc(F)c3)nn(C)c12
+33,20,Cc1nccc2c(Oc3cccc(F)c3)nn(C)c12
+34,0,CN(C)C(=O)CCC(=O)OCc1nn[nH]n1
+34,1,CN(C)C(=O)CCC(=O)OCc1nn[nH]n1
+34,2,CN(C)C(=O)CCC(=O)OCc1nn[nH]n1
+34,3,CN(C)C(=O)CCC(=O)OCc1ccccn1
+34,4,CN(C)C(=O)CCC(=O)OCC1=COCCO1
+34,5,CN(C)C(=O)CCc1coc(C(F)(F)F)c1
+34,6,CN(C)C(=O)CCc1coc(C(F)(F)F)c1
+34,7,CN(C)C(=O)CCc1coc(C(F)(F)F)c1
+34,8,CN(C)C(=O)Cc1noc(C2CC2)n1
+34,9,CN(C)C(=O)Cc1noc(C2CC2)n1
+34,10,CN(C)C(=O)Cc1noc(C2CC2)n1
+34,11,CN(C)C(=O)C1CC1c1noc(C2CC2)n1
+34,12,CS(=O)(=O)C(C#CC1CC1)C1CCCN(Cc2ccc(F)cc2)C1
+34,13,CS(=O)(=O)c1cc(C(=O)OCCCF)cc2c1OCCO2
+34,14,CS(=O)(=O)c1cc(-c2ccoc2C(F)(F)F)ccc1F
+34,15,CS(=O)(=O)c1cc(-c2ccoc2C2CC2)ccc1F
+34,16,CS(=O)(=O)c1cc(-c2ccoc2C2CC2)ccc1F
+34,17,O=[N+]([O-])c1ccc(C2=NOC(CCOc3ccc(Cl)cc3)O2)o1
+34,18,O=[N+]([O-])c1c(Cc2noc(C3CC3)n2)oc2c1ccc1ccccc12
+34,19,O=[N+]([O-])c1coc(CC2=NOc3ccc(Cl)cc3C2CO)c1
+34,20,O=[N+]([O-])c1coc(-c2noc(C3CC3c3ccc(F)cc3)n2)c1
+35,0,O=C(CCC(=O)OCc1ccccc1)Nc1ccccc1-c1nc2ccccc2[nH]1
+35,1,O=C(CCC(=O)OCc1ccccc1)Nc1ccccc1-c1nc2ccccc2[nH]1
+35,2,O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2[nH]1
+35,3,O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2[nH]1
+35,4,O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2[nH]1
+35,5,O=C(CCc1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1
+35,6,O=C(CCc1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1
+35,7,O=C(CCc1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1
+35,8,O=C(CCc1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1Cl)NCCc1ccccc1
+35,9,O=C(Cc1ccccc1SSc1ccccc1C(=O)NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
+35,10,O=C(Cc1ccccc1SCc1ccc(Cl)cc1)NCCCN1CCOCC1
+35,11,COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4OC)o3)c2)cc1
+35,12,COc1ccc(C(Cc2ccccc2OCCN2CCOCC2)C(=O)O)cc1
+35,13,COc1ccc(C(Cc2ccccc2OCCN2CCOCC2)c2ccc(OC)c(OC)c2)cc1
+35,14,COc1ccc(C(Cc2ccccc2OCCN2CCOCC2)c2ccc(OC)c(OC)c2)cc1
+35,15,COc1ccc(C(Cc2cc(OC)c(OC)c(OC)c2)CN2CCN(c3ccccc3Cl)CC2)cc1
+35,16,COc1ccc(C(c2cc(C=CC#N)ccc2OC)n2c(C)cnc2-c2ccccc2Br)cc1
+35,17,COc1ccc(-c2ccccc2-c2nc(CN3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1
+35,18,COc1ccc(-c2ccccc2-c2nc(CN3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1
+35,19,COc1ccc(-c2cc(C(=O)NCc3cccc(Br)c3)ccc2OC)cc1
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+36,0,NCCCC(=O)Nc1ccccc1Cl
+36,1,NCCCC(=O)Nc1ccccc1Cl
+36,2,NCCCC(=O)Nc1ccccc1Cl
+36,3,NCCCC(=O)Nc1ccccc1Cl
+36,4,NCCCC(=O)Nc1ccccc1Cl
+36,5,NCCCC(=O)Nc1ccccc1Cl
+36,6,NCCCC(=O)Nc1ccccc1Cl
+36,7,NCCCC(=O)Nc1ccccc1Cl
+36,8,Fc1ccc(C=Cc2ccco2)cc1
+36,9,Fc1ccc(C=Cc2ccco2)cc1
+36,10,Fc1ccc(C=Cc2ccco2)cc1
+36,11,Fc1ccc(C=Cc2cccc(Cl)c2)cc1
+36,12,Fc1ccc(C=Cc2cccc(Cl)c2)cc1
+36,13,Oc1ccc(Cl)cc1C=Cc1ccc(F)cc1
+36,14,Oc1ccc(Cl)cc1C=Cc1ccc(F)cc1
+36,15,Oc1ccc(Cl)cc1C=Cc1ccc(F)cc1
+36,16,Oc1ccc(Cl)cc1C=Cc1ccc(F)cc1
+36,17,Oc1ccc(Cl)cc1C=Cc1ccc(F)cc1
+36,18,Oc1ccc(Cl)cc1C=Cc1ccc(F)cc1
+36,19,Fc1ccc(COc2cc(Cl)cc(Cl)c2Cl)cc1
+36,20,Fc1ccc(COc2cc(Cl)cc(Cl)c2Cl)cc1
+37,0,O=C(CC(c1ccccc1)c1cccnc1)N1CCN(c2ccccc2)CC1
+37,1,O=C(CC(c1ccccc1)c1cccnc1)N1CCN(c2ccccc2)CC1
+37,2,O=C(CC(c1ccccc1)c1cccnc1)N1CCN(c2ccccc2)CC1
+37,3,O=C(CC(c1ccccc1)c1cccnc1)N1CCN(c2ccccc2)CC1
+37,4,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
+37,5,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
+37,6,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,7,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,8,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,9,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
+37,10,O=C(Cc1c[nH]nc1-c1ccccc1)N1CCOCC1
+37,11,O=C(Cc1c[nH]nc1-c1ccccc1)N1CCOCC1
+37,12,O=C(c1ccc(C(F)(F)F)cc1)N1CCc2cccnc2C1
+37,13,O=C(c1ccc(C(F)(F)F)cc1)N1CCc2cccnc2C1
+37,14,O=C(c1ccc(-c2cccnc2)cc1)C1CC1(Cl)Cl
+37,15,O=C(c1ccc(-c2cccnc2)cc1)C1CC1(Cl)Cl
+37,16,O=C(c1ccc(-c2cccnc2)cc1)C1C2CNCC21
+37,17,O=C(c1ccc(-c2cccnc2)cc1)c1ccc2nncn2c1
+37,18,O=C(c1ccc(-c2cccnc2)cc1)c1ccc2nncn2c1
+37,19,O=C(c1ccc(-c2cccnc2)cc1)c1ccc2nncn2c1
+37,20,O=C(c1ccc(-c2cn[nH]c2)cc1)C1CC1F
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+38,1,COC(=O)CCNC(=O)c1ccccc1
+38,2,COC(=O)CCNC(=O)c1ccccc1
+38,3,COC(=O)CCSC(=S)Nc1ccccc1
+38,4,COC(=O)CCSC(=S)Nc1ccccc1
+38,5,COc1c(O)c(C)c(OC)c(OC)c1CCN
+38,6,COc1c(C)c(O)cc(C(=O)O)c1C
+38,7,COc1c(C)c(C=NCc2ccccc2)c(O)c2c1OCO2
+38,8,COc1c(C)c(C=NCc2ccccc2)c(O)c2c1OCO2
+38,9,COc1c(C)cc(O)c(C=NO)c1C
+38,10,COc1c(C)cc(O)cc1C=NO
+38,11,COc1c(O)c(C#N)c(OC)c(OC)c1Cc1ccccc1
+38,12,COc1ccc(C(=O)O)cc1CNc1c(F)ccc(F)c1F
+38,13,COc1ccc(C(=O)O)cc1CNc1c(F)c(F)c(F)c(F)c1F
+38,14,COc1ccc(C(=O)O)cc1CN1CCOCC1
+38,15,COc1ccc(C(=O)O)cc1CN1CCOCC1
+38,16,COc1ccc(-c2cnc(-c3ccccc3O)o2)cc1OC
+38,17,COc1ccc(-c2cnc(-c3ccccc3OC)o2)cc1OC
+38,18,COc1ccc(-c2cnc(-c3ccccc3OC)o2)cc1OC
+38,19,COc1ccc(-c2cnc(-c3ccccc3OC)o2)cc1OC
+38,20,COc1ccc(-c2c(C)c(Oc3c(Cl)cccc3Cl)nn(C)c2=O)cc1
+39,0,C=CCNC(=S)Nc1ccc(C)cc1
+39,1,C=CCNC(=S)Nc1ccc(C)cc1
+39,2,C=CCNC(=S)Nc1ccc(C)cc1
+39,3,C=CCNC(=S)Nc1ccc(C)cc1
+39,4,C=CCNC(=S)Nc1ccc(C)cc1
+39,5,C=CCNC(=S)Nc1ccc(C)cc1
+39,6,C=CCNC(=S)Nc1ccc(C)cc1
+39,7,C=CCN(Cc1ccc(F)cc1)C(C)=O
+39,8,C=CCN(Cc1ccc(F)cc1)C(C)=O
+39,9,C=CCN(Cc1ccc(F)cc1)C(C)=O
+39,10,C=CCN(Cc1ccc(F)cc1)C(C)=O
+39,11,C=CCN(c1ccc(C)cc1OC)S(C)(=O)=O
+39,12,C=CCN(c1ccc(C)cc1OC)S(C)(=O)=O
+39,13,C=CCN(c1ccc(C)cc1OC)S(C)(=O)=O
+39,14,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,15,C=CCn1ncc(-c2ccc(OC)cc2)n1
+39,16,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,17,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,18,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,19,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,20,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+40,0,CC(C)CN=C(S)Nc1ccccc1
+40,1,CC(C)CN=C(S)Nc1ccccc1
+40,2,CC(C)CN=C(S)NN
+40,3,CC(C)CN=C(S)NN
+40,4,CC(C)CN=C(S)Nc1ccccc1
+40,5,CC(C)CN=C(S)Nc1ccccc1
+40,6,CC(C)CN=C(S)Nc1ccccc1
+40,7,CC(C)CN=C(S)Nc1ccccc1
+40,8,C=CC(=O)NN=Cc1ccc(O)cc1
+40,9,C=CC(=O)NN=Cc1ccc(O)cc1
+40,10,C=CC(=O)NN=Cc1ccc(O)cc1
+40,11,COc1cc(C=NNc2ccccc2)cc(Br)c1O
+40,12,COc1cc(C=NNc2ccccc2)cc(Br)c1O
+40,13,COc1cc(C=NNc2ccccc2)cc(Br)c1O
+40,14,COc1cc(C=NNc2ccccc2)cc(Br)c1O
+40,15,COc1ccc(C=NNc2ccccc2)c(Br)c1OC
+40,16,COc1ccc(C=NNc2ccccc2)c(Br)c1OC
+40,17,COc1ccc(C=NNc2ccccc2)cc1Br
+40,18,COc1ccc(C=NNc2ccccc2)cc1Br
+40,19,COc1ccc(C=NNc2ccccc2)cc1Br
+40,20,COc1ccc(-c2nnc(O)n2-c2ccccc2)cc1Br
+41,0,CN(C)CC(=O)c1ccc(Cl)cc1
+41,1,CN(C)CC(=O)c1ccc(Cl)cc1
+41,2,CN(C)CC(=O)c1ccc(Cl)cc1
+41,3,CN(C)CC(C(=O)O)c1ccccc1
+41,4,CN(C)CC(c1ccccc1)c1ccccn1
+41,5,CN(C)CC1(c2ccccc2)CCC(=O)CC1
+41,6,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,7,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,8,O=C(c1cccs1)N1CC(CO)CC1c1cccnc1
+41,9,O=C(c1ccco1)N1CCC(c2ccccc2)C1
+41,10,O=C(c1cccnc1)N1CC(c2ccccc2)CC1O
+41,11,O=C(c1cccnc1)N1CCC(c2ccc(Cl)cc2)C1
+41,12,O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)cc1-c1ccccc1
+41,13,O=c1cc(-c2ccco2)[nH]c2nc(-c3ccccc3)nn12
+41,14,O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)[nH]1
+41,15,O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)[nH]1
+41,16,O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)[nH]1
+41,17,O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)[nH]1
+41,18,O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)[nH]1
+41,19,O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)[nH]1
+41,20,O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)[nH]1
+42,0,CN(CCOC(=O)C(Cl)(Cl)Cl)c1ccccc1
+42,1,CN(CCOC(=O)C(Cl)(Cl)Cl)c1ccccc1
+42,2,CN(CCOC(=O)C(Cl)(Cl)Cl)c1ccccc1
+42,3,CN(CCOC(=O)c1cccnc1)c1ccccc1
+42,4,CN(CCOC(=O)c1cccnc1)c1ccccc1
+42,5,CN(CCOC(=O)c1ccc(Cl)cc1)c1ccccn1
+42,6,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,7,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,8,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,9,O=[N+]([O-])C=C(O)c1cccnc1
+42,10,O=[N+]([O-])C=C(O)c1cccnc1
+42,11,O=[N+]([O-])c1ccccc1OCC(F)(F)F
+42,12,O=[N+]([O-])c1ccccc1OCC(F)(F)F
+42,13,O=[N+]([O-])c1ccccc1OCC(F)(F)F
+42,14,O=[N+]([O-])c1ccccc1OCC(F)(F)F
+42,15,O=[N+]([O-])c1cccc(OCc2cccnc2)c1
+42,16,O=[N+]([O-])c1cccnc1OCc1ccc(Cl)cc1
+42,17,O=[N+]([O-])c1cccnc1OCc1ccc(Cl)cc1
+42,18,O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2)nc1
+42,19,O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2)nc1
+42,20,CN1CCOC(COc2ccc(Cl)cc2)C1
+43,0,CN(C)CC(O)c1ccccc1
+43,1,O=C(NCc1ccccc1)C(Cl)Cl
+43,2,O=C(NCc1ccccc1)C(Cl)Cl
+43,3,O=C(NCc1ccccc1)C(Cl)Cl
+43,4,O=C(NCc1ccccc1)C(Cl)Cl
+43,5,O=C(NCc1ccccc1)C(Cl)Cl
+43,6,O=C(NCc1ccccc1)C(Cl)Cl
+43,7,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,8,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,9,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,10,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,11,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,12,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,13,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+43,14,O=C(Nc1ccccc1Cl)c1ccccc1
+43,15,O=C(Nc1ccccc1Cl)c1ccco1
+43,16,O=C(Nc1ccccc1Cl)c1ccco1
+43,17,O=C(Nc1ccccc1Cl)c1ccco1
+43,18,O=C(Nc1ccccc1Cl)c1ccco1
+43,19,O=C(Nc1ccccc1Cl)c1ccco1
+43,20,O=C(Nc1ccccc1Cl)c1ccco1
+44,0,O=C(O)CCC(=O)Nc1ccccc1
+44,1,O=C(O)CCC(=O)Nc1ccccc1
+44,2,O=C(O)CCC(=O)Nc1ccccc1
+44,3,O=C(O)CCC(=O)Nc1ccccc1
+44,4,O=C(O)CCC(=O)O
+44,5,O=C(O)CCC(=O)O
+44,6,O=C(O)CCC(=O)O
+44,7,O=C(O)CCC(=O)O
+44,8,O=C(O)CCC(=O)O
+44,9,O=C(O)CCC(=O)O
+44,10,O=C(O)Cc1ccccc1[N+](=O)[O-]
+44,11,O=C(O)Cc1ccccc1[N+](=O)[O-]
+44,12,O=C(O)Cc1ccccc1[N+](=O)[O-]
+44,13,O=Cc1ccccc1C(=O)O
+44,14,O=Cc1ccccc1C(=O)O
+44,15,O=Cc1ccccc1C(=O)O
+44,16,O=C(OCCc1ccccc1)c1ccccc1
+44,17,O=C(OCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,19,O=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,20,O=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1
+45,0,O=C(CCC(=O)NC1CCCCC1)Nc1ccccc1Cl
+45,1,O=C(CCC(=O)NC1CCCCC1)Nc1ccccc1Cl
+45,2,O=C(CCC(=O)NC1CCCCC1)Nc1ccccc1Cl
+45,3,O=C(CCc1ccco1)NCCN1CCOCC1
+45,4,O=C(CCc1ccco1)NCCN1CCOCC1
+45,5,O=C(CCc1ccco1)NCCN1CCOCC1
+45,6,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,7,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,8,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,9,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,10,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,11,O=C(Cc1ccccc1Cl)NCC1CCCN(Cc2ccco2)C1
+45,12,O=C(Cc1ccccc1Cl)NCC1CCCN(Cc2ccco2)C1
+45,13,O=C(Cc1ccccc1Cl)NCc1cn(-c2ccccc2)nc1-c1ccccc1
+45,14,O=C(Cc1ccccc1Cl)N1CCCC(CNc2nc3ccccc3o2)C1
+45,15,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2coc(-c3ccccc3Cl)n2)C1
+45,16,O=C(c1ccc(Cl)cc1Cl)N1CCCC(CNCc2ccco2)C1
+45,17,O=C(c1ccc(Cl)cc1Cl)N1CCCC(CNCc2ccco2)C1
+45,18,O=C(c1ccc(Cl)cc1Cl)N1CCCC(CNCc2ccco2)C1
+45,19,O=C(c1ccc(Cl)cc1Cl)N1CCCC(CNCc2ccco2)C1
+45,20,O=C(c1ccc(Cl)cc1Cl)N1CCCC(Cn2ccnn2)C1
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+46,14,CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,15,CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
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+46,18,CC(C)c1ccc(OC(c2ccc(F)cc2)C2CCNCC2)cc1
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+47,1,NC(=O)CCC(C(F)(F)F)C(F)(F)F
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+47,4,NC(CCC(=O)O)C(=O)O
+47,5,NC(CCC(F)(F)F)C(=O)O
+47,6,NC(CC(=O)O)(Cc1ccccc1F)C(=O)O
+47,7,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
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+47,9,CN(C)CC(Cc1ccccc1F)C(=O)O
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+48,0,CCCCCC(C)N
+48,1,CCCCCC(C)N
+48,2,CCCCCC(C)N
+48,3,CCCCCC(C)N
+48,4,NC(CCCO)P(=O)(O)O
+48,5,NC(CCCO)P(=O)(O)O
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+50,0,CNC(C)C(O)C(=O)O
+50,1,CNC(C)C(O)C(=O)O
+50,2,CNC(C)C(O)C(=O)O
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+50,15,CNC(c1ccco1)C(Cl)(Cl)Cl
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+50,17,Oc1ccc(-c2cn[nH]n2)c(Cl)c1
+50,18,Oc1ccc(-c2cn[nH]n2)cc1Cl
+50,19,Oc1ccc(-c2cnn(-c3ccccc3)n2)cc1Cl
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+51,0,NC(=O)CC(N)C(=O)O
+51,1,NC(=O)CC(N)C(=O)O
+51,2,NC(=O)CC(N)C(=O)O
+51,3,NC(=O)CC(N)=NO
+51,4,NC(=O)CC(N)=NO
+51,5,NC(CNC(=O)C(F)(F)F)c1ccccc1
+51,6,NC(CO)C(=O)n1ccnc1
+51,7,NC(CO)C(F)(F)F
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+51,9,NC(CO)C(F)(F)F
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+51,13,NC(CO)C(F)(F)F
+51,14,NC(CO)C(F)(F)F
+51,15,NC(CO)C(O)c1ccccc1
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+51,17,Nc1nccc(O)n1
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+51,20,Nc1nccc(O)n1
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+52,1,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,2,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,3,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,4,O=C(CCCCC(=O)Nc1ccccc1[N+](=O)[O-])NO
+52,5,O=C(CCCCC(=O)Nc1ccccc1[N+](=O)[O-])NO
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+52,20,COc1ccc(Cc2ccccc2C2=C(c3ccccc3OC)C34[SH+]C2(C(=O)C3S)C(=O)C4S(=O)(=O)c2ccccc2)cc1
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+53,19,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(-c3ccc(F)cc3)c2)cc1
+53,20,O=[N+]([O-])c1ccc(S(=O)(=O)n2nc(Nc3ccc(Cl)cc3)cc2Cl)cc1
+54,0,NC(=O)c1cccc(NC(=O)c2ccco2)c1
+54,1,NC(=O)c1cccc(NC(=O)c2ccco2)c1
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+54,5,O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])cc1
+54,6,O=[N+]([O-])c1ccc(C(O)(c2ccc(Cl)cc2)c2ccccn2)cc1
+54,7,O=[N+]([O-])c1ccc(C2(O)CCN(c3ccccn3)CC2)cc1
+54,8,O=[N+]([O-])c1ccc(C2(O)CCN(c3ccccn3)CC2)cc1
+54,9,O=[N+]([O-])c1ccc(C2(O)CCN(c3ccccn3)CC2)cc1
+54,10,O=[N+]([O-])c1ccc(C2(O)CCN(c3ccccn3)CC2)cc1
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+54,15,O=[N+]([O-])c1ccc(-c2c(Br)cnn2-c2ccc(Cl)cc2)cc1
+54,16,O=[N+]([O-])c1ccc(-c2c(Br)cnn2-c2ccc(Cl)cc2)cc1
+54,17,O=[N+]([O-])c1ccc2nc(N3CCN(c4ccc(Cl)cc4)CC3)cc(O)c2c1
+54,18,O=[N+]([O-])c1ccc2nc(N3CCN(c4ccc(Cl)cc4)CC3)cc(O)c2c1
+54,19,O=[N+]([O-])c1ccc2c(c1)c(-c1ccco1)cn2-c1ccc(Cl)cc1
+54,20,O=[N+]([O-])c1ccc2[nH]cc(-c3ccc([N+](=O)[O-])o3)c2c1
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+55,2,CC(C)CC1CNC(C(C)(C)C)C(=O)N1c1ccc(-c2cccnc2)cc1
+55,3,CC(C)CC1CN(C(=O)c2cccc(C(F)(F)F)c2)C(C)C(=O)N1
+55,4,CC(C)c1nc(C(=O)c2ccc(Cl)cc2)c(-c2ccccc2)n1Cc1ccccc1
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+57,3,O=C(CCc1cccc(Cl)c1)C(F)(F)F
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+58,2,O=C(NCc1ccccc1)C(=O)c1ccccc1F
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+58,6,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,7,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,8,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,9,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
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+58,16,O=C(O)c1c(F)cccc1I
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+59,1,O=C(NCc1ccccc1)C(F)(F)F
+59,2,O=C(NCc1ccccc1)C(F)(F)F
+59,3,O=C(NCc1ccccc1)C(F)(F)F
+59,4,O=C(NCc1ccccc1)C(F)(F)F
+59,5,O=C(Nc1c(Cl)cccc1Cl)C(c1ccccc1)N1CCOCC1
+59,6,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,7,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,8,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,9,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,10,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,11,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,12,O=C(Nc1ccccc1Cl)C1(c2ccccc2)CCCC1
+59,13,O=C(Nc1ccccc1Cl)c1ccccc1F
+59,14,O=C(Nc1ccccc1Cl)c1ccccc1F
+59,15,O=C(Nc1ccccc1Cl)c1ccccc1F
+59,16,O=C(Nc1ccccc1Cl)c1ccccc1O
+59,17,O=C(Nc1ccccc1Cl)c1ccccc1O
+59,18,O=C(Nc1ccccc1Cl)c1ccccc1O
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+59,20,O=C(Nc1ccccc1Cl)c1ccccc1O
+60,0,CCCCCCCCCCCCC(O)P(=O)(O)O
+60,1,CCCCCCCCCCCCP(=O)(O)O
+60,2,CCCCCCCCCCCCP(=O)(O)O
+60,3,CCCCCCCCCCCCP(=O)(O)O
+60,4,O=C(CCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+62,7,O=C(NCc1cccc(F)c1)C(O)(c1ccccc1)C1CCC1
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+63,1,CCCCCCCC(=O)NC(C)C
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,5,CCCCCCC(=O)Nc1ccc(Cl)cc1
+63,6,CCCCCCC(=O)Nc1ccc(Cl)cc1
+63,7,CCCCCC(=O)c1ccc(OC)cc1
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+63,9,CCCCC(=O)c1ccc(OC)cc1OC
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+64,4,CCC(C)(CC)C(N)=O
+64,5,CCC(C)(CC)C(N)=O
+64,6,CCC(C)C(C)N
+64,7,CCC(C)C(C)N
+64,8,CCC(C)C(C)N
+64,9,CCC(C)C(C)N
+64,10,CCC(C)C(C)N
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(CO)NC
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+64,16,CCC(CC)OCc1ccccc1
+64,17,CCC1(CC)Cc2ccccc2O1
+64,18,CCC1(CC)Cc2ccccc2O1
+64,19,CCC1(CC)COC(=S)N1
+64,20,CCC1(CC)COC(=S)N1
+65,0,CCCCCCCCC(=O)NC(C)C
+65,1,CCCCCCCCC(=O)NC(C)C
+65,2,CCCCCCCC(=O)NCc1ccccc1
+65,3,CCCCCCCC(=O)NCc1ccccc1
+65,4,CCCCCCCC(=O)NCc1ccccc1
+65,5,CCCCCCCC(=O)NCc1ccccc1
+65,6,CCCCCC(=O)NCCc1ccccc1
+65,7,CCOC(=O)CCC(Cc1ccccc1)NC(C)=O
+65,8,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,9,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,10,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,11,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,12,CCOC(=O)CC(Cc1ccccc1)NC(C)=O
+65,13,COc1ccc(CC(C)NCc2ccccc2)cc1
+65,14,COc1ccc(CC(C)NCc2ccccc2)cc1
+65,15,COc1ccc(CC(C)NCc2ccccc2)cc1
+65,16,COc1ccc(CC(C#N)c2ccccc2)cc1
+65,17,COc1ccc(CC(C#N)c2ccccc2)cc1
+65,18,COc1ccc(CC(C#N)c2ccccc2)cc1
+65,19,COc1ccc(CC(C#N)c2ccccc2OC)cc1
+65,20,COc1ccc(CC(C#N)c2ccccc2OC)cc1
+66,0,COc1ccc(CNC(=O)c2cccc3c(C)cccc23)cc1
+66,1,COc1ccc(CNC(=O)c2cccc3c(C)cc(C)cc23)cc1
+66,2,COc1ccc(CNC(=O)c2cccc3c(C)cc(C)cc23)cc1
+66,3,COc1ccc(CNC(=O)c2cccc3c(C)cc(C)cc23)cc1
+66,4,COc1ccc(CNC(=O)c2cccc3c(C)cc(C)cc23)cc1
+66,5,COc1ccc(CNc2nc(-c3c(Cl)cccc3Cl)nc3ccccc23)cc1OC
+66,6,COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(Cc3c(Cl)cccc3Cl)c2=O)cc1
+66,7,COc1ccc(Cn2c(=S)[nH]c3c4ccccc4n(Cc4ccccc4C)c3c2=O)cc1
+66,8,COc1ccc(Cn2c(=S)[nH]c3c4ccccc4n(Cc4ccccc4C)c3c2=O)cc1
+66,9,COc1ccc(Cn2nc(-c3ccccc3Cl)c(CO)cc2=O)cc1
+66,10,COc1ccc(Cn2nc(-c3ccccc3Cl)c(CO)cc2=O)cc1
+66,11,COc1ccc(Cn2nc(-c3ccccc3Cl)c(CO)cc2=O)cc1
+66,12,COc1ccc(Cn2nc(-c3ccccc3Cl)c(CO)cc2=O)cc1
+66,13,COc1ccc(C2CN(Cc3cc4c(cc3Br)OCO4)CC2N(C)C)cc1
+66,14,COc1ccc(C2CN(Cc3cc4c(cc3Br)OCO4)CC2N(C)C)cc1
+66,15,COc1ccc(C2CN(Cc3cc4c(cc3Br)OCO4)CC2N(C)C)cc1
+66,16,COc1ccc(C2CN(Cc3cc4c(cc3Br)OCO4)CC2N(C)C)cc1
+66,17,COc1ccc(C2CC(c3cc4c(cc3Br)OCCCO4)=NN2c2ccccc2)cc1
+66,18,COc1ccc(C2CC(c3cc4c(cc3Br)OCCCO4)=NN2c2ccccc2)cc1
+66,19,COc1ccc(C2CC(c3cc4c(cc3Br)OCCCO4)=NN2c2ccccc2)cc1
+66,20,COc1ccc(C2CC(c3cc4c(cc3Br)OCCCO4)=NN2c2ccc(OC)cc2)cc1
+67,0,COC(=O)CC(N)CCO
+67,1,COC(=O)CC(N)CO
+67,2,COC(=O)CC(N)CO
+67,3,COC(=O)CC(N)CO
+67,4,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,5,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,6,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,7,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,8,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,9,O=C(COCC(Cl)(Cl)Cl)Nc1ccccc1
+67,10,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,11,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,12,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,13,O=C(COC(=O)Cc1ccccc1)NC1CC1
+67,14,O=C(COC(=O)C1CC1)NCc1ccccc1
+67,15,O=C(COC(=O)C1CC1)NCc1ccccc1
+67,16,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,17,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,18,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,19,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+67,20,O=C(COC(c1ccccc1)c1ccccc1)NC1CC1
+68,0,CC(C)CC(=O)Nc1nc2cc(-c3ccc(N4CCN(C)CC4)nc3)ccc2[nH]1
+68,1,CC(C)CC(=O)Nc1nc2cc(-c3ccc(OCC4CC4)nc3)ccc2[nH]1
+68,2,CC(C)CC(=O)N1CCN(c2ccc(CNc3cccc(Cl)c3)cn2)CC1
+68,3,CC(C)c1nnc(CN2CCC(N3CCN(Cc4ccc(Cl)cc4Cl)CC3)CC2)o1
+68,4,CC(C)c1nnc(CN2CCC(N3CCN(Cc4cccc(Cl)c4)C(CCO)C3)CC2)o1
+68,5,CC(C)c1nnc(CN2CCC(N3CCN(Cc4cccc(Cl)c4)C(CCO)C3)CC2)o1
+68,6,CC(C)c1nnc(CN2CCC(N3CCN(Cc4cccc(Cl)c4)C(CCO)C3)CC2)o1
+68,7,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,8,CC(C)c1cccc(C=NNc2n[nH]c3ncc(-c4cc(Cl)c(O)c(Cl)c4)cc23)c1
+68,9,CC(C)c1cccc(C2=NOC3CN(CCNS(=O)(=O)c4ccc(Cl)cc4Cl)CC23)c1
+68,10,CC(C)c1ccc(S(=O)(=O)N2CCC(CNCc3ccc(Cl)cc3Cl)CC2)cc1
+68,11,CC(C)c1ccc2oc(-c3ccc(N4CCN(CCCNS(C)(=O)=O)CC4)cc3Cl)nc2c1
+68,12,Cc1nc(CCN2CCN(c3cccc(Cl)c3Cl)CC2CCO)cs1
+68,13,Cc1cccc(-c2csc(C3CCN(CCNS(=O)(=O)c4ccc(Cl)cc4Cl)CC3)n2)c1
+68,14,Cc1cccc(-c2csc(C3CCN(CCNS(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)c1
+68,15,Cc1cccc(-c2cc(N3CCN(CCCN4CCN(c5cccc(Cl)c5)CC4)CC3)n3nccc3n2)c1
+68,16,Cc1cccc(-c2cc(N3CCN(CCCN4CCN(c5cccc(Cl)c5)CC4)CC3)n3nccc3n2)c1
+68,17,Cc1cccc(-c2cc(N3CCN(CCc4cccc(Cl)c4F)CC3)n3ncc(C#N)c3n2)c1
+68,18,Cc1cccc(-c2cc(N3CCN(CCc4cccc(Cl)c4F)CC3)n3ncc(C#N)c3n2)c1
+68,19,Cc1ccc(-c2cc(N3CCN(CCc4cccc(Cl)c4F)CC3)n3ncc(C#N)c3n2)cc1
+68,20,Cc1ccc(-c2cc(N3CCN(CCc4cccc(Cl)c4F)CC3)n3ncc(C#N)c3n2)cc1
+69,0,CC(C)NC(=O)CNC(=O)c1ccc(Cl)cc1
+69,1,CC(C)NC(=O)CN1N=C(c2ccccc2)OC1c1ccccc1
+69,2,CC(C)NC(=O)Cn1nc(-c2ccccc2)oc1=O
+69,3,CC(C)NC(=O)Cn1nc(-c2ccccc2)oc1=O
+69,4,CC(C)NC(=O)C=Cc1ccc(Cl)cc1
+69,5,CC(C)NC(=O)C=Cc1ccc(Cl)c(Cl)c1
+69,6,CC(C)NC(=O)C=Cc1ccc(Cl)c(Cl)c1
+69,7,CC(C)NC(=O)C=Cc1ccc(Cl)c(Cl)c1
+69,8,CC(C)NC(=O)CN1CCCC1c1ccc(Cl)cc1
+69,9,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,10,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,11,CC(C)N1CCCC1CNC(=O)c1ccc(Br)cc1
+69,12,CC(C)N1CCCC1CNC(=O)c1ccc(Br)cc1
+69,13,CC(C)N1CCCC1CNC(=O)c1ccc(Br)cc1
+69,14,CC(C)N1CCC(Cn2nc(-c3ccc(Cl)cc3)oc2=O)C1
+69,15,CC(C)N1CCC(Cn2cc(O)c(=O)c(-c3ccc(Cl)cc3)c2)C1
+69,16,CC(C)N1CCC(Cn2cc(O)c(=O)c(-c3ccc(Cl)cc3)c2)C1
+69,17,Cc1cc(-n2nnc(-c3c(C#N)c(=S)oc4ccccc34)c2C)ccc1Cl
+69,18,COc1ccc2oc(=O)cc(CNCc3ccc(Cl)cc3)c2c1
+69,19,COc1ccc2oc(=O)cc(CNCc3ccc(Cl)cc3Cl)c2c1
+69,20,COc1ccc2oc(=O)cc(CNCc3ccc(Cl)cc3Cl)c2c1
+70,0,CNC(=O)COC(=O)P(=O)(O)O
+70,1,CNC(=O)COC(=O)P(=O)(O)O
+70,2,CNC(=O)COC(=O)P(=O)(O)O
+70,3,CNC(=O)COC(O)P(=O)(O)O
+70,4,CNC(=S)Nc1ccc(O)cc1
+70,5,CNC(=S)Nc1ccc(O)cc1
+70,6,CNC(=S)Oc1ccccc1
+70,7,CNC(=S)Oc1ccccc1
+70,8,CNC(=S)Oc1ccccc1
+70,9,CNC(=S)Oc1ccc(O)cc1
+70,10,CNC(=S)Oc1ccc(O)cc1
+70,11,CNC(=S)Oc1ccc(OC)cc1
+70,12,O=[N+]([O-])C1=CC=CC(O)C1
+70,13,O=[N+]([O-])C1=CC=CC(O)C1
+70,14,O=[N+]([O-])C1=C(O)C=CC(O)C1
+70,15,O=[N+]([O-])C1=CC=CC(O)C1O
+70,16,O=[N+]([O-])c1ccc(O)c2ccccc12
+70,17,O=[N+]([O-])c1ccc(O)c2ccccc12
+70,18,O=[N+]([O-])c1ccc(O)c2ccccc12
+70,19,O=P(O)(O)c1ccccc1O
+70,20,O=P(O)(O)c1ccccc1O
+71,0,CC(C)NC(=O)c1ccccc1
+71,1,CC(C)NC(=O)c1ccccc1
+71,2,CC(C)NC(=O)c1ccccc1
+71,3,CC(C)NC(=O)c1ccccc1
+71,4,CC(C)NC(=O)c1ccccc1
+71,5,CC(C)NCc1ccccc1
+71,6,CC(C)NCc1ccccc1
+71,7,CC(C)NCc1ccccc1
+71,8,CC(C)NCc1ccccc1
+71,9,CC(C)NCc1ccccc1
+71,10,CC(C)NCc1ccc(Cl)cc1
+71,11,CC(C)NCc1ccc(Cl)cc1
+71,12,COC(=O)c1cc(Cl)c(N)cc1Cl
+71,13,COC(=O)c1cc(Cl)c(N)cc1Cl
+71,14,COC(=O)c1cc(Cl)c(N)cc1Cl
+71,15,COc1cc(Cl)c(C=O)cc1Cl
+71,16,COc1cc(Cl)c(C=O)cc1Cl
+71,17,COc1cc(Cl)c(C=O)cc1Cl
+71,18,COc1cc(-c2ccc(Cl)cc2)cc(OC)c1OC
+71,19,COc1cc(-c2ccc(Cl)cc2)cc(OC)c1OC
+71,20,COc1cc(-c2ccc(Cl)cc2)cc(OC)c1OC
+72,0,O=C(OCC(=O)N1CCOCC1)c1ccccc1
+72,1,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,2,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,3,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,4,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,5,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,6,O=C(NC(c1ccccc1)c1ccccc1)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Nc1ccccc1Cl)c1ccco1
+72,9,O=C(c1ccco1)N1CCOCC1
+72,10,O=C(c1ccco1)N1CCOCC1
+72,11,O=C(c1ccco1)N1CCOCC1
+72,12,O=C(c1ccco1)N1CCOCC1
+72,13,O=C(c1ccco1)N1CCOCC1
+72,14,O=C(c1occc1Br)N1CCOCC1
+72,15,O=C(c1ccc(Br)o1)N1CCOCC1
+72,16,O=C(c1ccc(Br)o1)N1CCOCC1
+72,17,O=C(c1ccc(Br)o1)N1CCOCC1
+72,18,O=C(Oc1ccccc1)c1cccc(Cl)c1
+72,19,O=C(Oc1ccccc1)c1cccc(Cl)c1
+72,20,O=C(Oc1ccccc1)c1cccc(Cl)c1
+73,0,CC(C)CNC(C)C(F)(F)F
+73,1,CC(C)CNC(C)C(F)(F)F
+73,2,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,3,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,4,CC(C)NC(CO)C(F)(F)F
+73,5,CC(C)NC(CO)C(F)(F)F
+73,6,CC(CO)NCC(F)(F)F
+73,7,CC(CO)NCC(F)(F)F
+73,8,CC(CO)NCC(F)(F)F
+73,9,CC(CO)NC(c1ccc(F)cc1)c1cccnc1
+73,10,CC(COCC(F)(F)F)N1CCOCC1
+73,11,CC(COC(C)(C)C)NCc1cccnc1
+73,12,CC(COC(C)(C)C)NCc1cccnc1
+73,13,CC(COC(c1ccccc1)c1cccnc1)N(C)C
+73,14,CC(COC(c1ccccc1)c1cccnc1)N(C)C
+73,15,CC(COC(c1ccccc1)c1cccnc1)N(C)C
+73,16,CC(c1nc(C2CC2)no1)N(C)C
+73,17,CC(c1nc(C2CC2)no1)N(C)C
+73,18,Cc1noc(C(C)NC2CCCC2)n1
+73,19,Cc1noc(C(C)NC2CCCC2)n1
+73,20,Cc1noc(C(C)NC2CCCC2)n1
+74,0,CN(CC=Cc1ccccc1)C(=O)C1(c2ccccc2)CC1
+74,1,CN(CC=Cc1ccccc1)C(=O)C1(c2ccccc2)CC1
+74,2,CN(CC=Cc1ccccc1)C(=O)c1ccccc1Cl
+74,3,CN(CC=Cc1ccccc1)C(=O)c1ccccc1Cl
+74,4,CN(CC=Cc1ccccc1)C(=O)c1ccccc1Cl
+74,5,CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccccc1
+74,6,CN(Cc1ccco1)Cc1ccccc1[N+](=O)[O-]
+74,7,CN(Cc1ccco1)Cc1ccccc1C(F)(F)F
+74,8,CN(Cc1ccco1)Cc1ccccc1C(F)(F)F
+74,9,CN(Cc1cccc(C(F)(F)F)c1)Cc1ccco1
+74,10,CN(Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2)o1
+74,11,CN(Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2)o1
+74,12,CN(Cc1ccccc1)Cc1ccc(-c2cccc(Cl)c2)o1
+74,13,CN(Cc1ccccc1)Cc1ccc(-c2cccc(Cl)c2)o1
+74,14,Cn1cc(C(c2cccc(Br)c2)N2CCCC2)cn1
+74,15,Cn1cc(-c2cnnc(NCc3cccc(Cl)c3)n2)cn1
+74,16,Cn1cc(-c2cnnc(NCc3cccc(Cl)c3)n2)cn1
+74,17,Cn1cc(-c2cnnc(Nc3cccc(Cl)c3)n2)cn1
+74,18,Cn1cc(-c2cnnc(Nc3cccc(Cl)c3)n2)cn1
+74,19,Cn1cc(-c2cnnc(Nc3cccc(Cl)c3)n2)cn1
+74,20,Cn1cc(-c2cnnc(N3CCC(c4ccccc4)C3)n2)cn1
+75,0,CN(C)C=C[N+](=O)[O-]
+75,1,CN(C)C=C[N+](=O)[O-]
+75,2,CN(C)C=C[N+](=O)[O-]
+75,3,O=C(NC(=S)Nc1ccccc1F)c1ccccn1
+75,4,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,5,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,6,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,7,O=C(Nc1ccccc1F)c1ccco1
+75,8,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,9,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,10,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,11,O=C(NN=Cc1ccccc1F)c1ccccc1Cl
+75,12,O=C(NN=Cc1ccccc1F)c1ccccc1Cl
+75,13,O=C(NN=Cc1ccccc1F)c1ccccc1Cl
+75,14,O=C(NN=C1Cc2ccccc2C1)c1ccccc1Cl
+75,15,O=C(NN=C1CCc2ccccc21)c1ccccc1Cl
+75,16,O=C(NN=C1CCc2cccc(Cl)c21)c1ccccc1F
+75,17,O=C(NN=C1CCc2cccc(Cl)c21)c1ccccc1F
+75,18,O=C(NNc1cc2[nH]ccc(=O)c2cc1F)c1ccccc1F
+75,19,O=C(NNc1cc2[nH]ccc(=O)c2cc1F)c1ccccc1F
+75,20,O=c1[nH]c2ccc(Cl)c(O)c2[nH]1
+76,0,CC(C)C=CCC(C)C
+76,1,CC(C)C=CCC(C)C
+76,2,CC(C)C=CCC(C)C
+76,3,CC(C)C=CCC(C)C
+76,4,CC(C)C=CCC(C)C
+76,5,CC(C)C=CCC(C)C
+76,6,ONC(=S)NCCCc1ccccc1
+76,7,ONC(=S)NCCCc1ccccc1
+76,8,ONC(=S)NCCCc1ccccc1
+76,9,S=C(NCCCc1ccccc1)Oc1ccccc1
+76,10,C=C(C)OCCCc1ccccc1
+76,11,C=C(C)OCCCc1ccccc1
+76,12,COc1cc(C=CCc2ccccc2)c(OC)c(OC)c1
+76,13,OCC1(Cc2ccccc2)SCCCS1
+76,14,OCC1(Cc2ccccc2)SCCCS1
+76,15,OCC1(Cc2ccccc2)SCCCS1
+76,16,OCC1(Cc2ccccc2)SCCCS1
+76,17,OCC1(Cc2ccccc2)SCCCS1
+76,18,O=c1nc(-c2cc(O)c(O)c(O)c2)ss1
+76,19,Oc1cc(-c2nc(=S)ss2)cc(O)c1O
+76,20,Oc1cc(-c2nc(=S)ss2)cc(O)c1O
+77,0,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,1,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,2,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,3,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,4,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,5,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,6,O=C(CCc1ccccc1Cl)NC(c1ccccc1)c1ccco1
+77,7,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,8,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,9,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,10,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,11,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,12,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,13,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,14,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,15,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,16,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,17,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,18,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,19,O=C(Cc1ccccc1Cl)N1CCCC(CO)C1
+77,20,O=C(c1ccccc1-c1ccco1)N1CCC(CO)C1
+78,0,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,1,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,2,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,3,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,4,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,5,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,6,CC(C)(C)C(=O)N1CCCC(c2ccc(F)cc2)C1
+78,7,CC(C)(C)C(=O)N1CCCC(c2ccc(F)cc2)C1
+78,8,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,9,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,10,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,11,COC(Cc1ccc(Cl)cc1)C(=O)Nc1ccncc1
+78,12,COC(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1
+78,13,COC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1
+78,14,COc1ccccc1C(C)(O)c1ccc(Cl)cc1
+78,15,COc1ccccc1C(C)(O)c1ccc(Cl)c(Cl)c1
+78,16,COc1cccc(C(C)(O)c2ccc(Cl)cc2)c1
+78,17,COc1cccc(C(C)(O)c2ccc(Cl)c(Cl)c2)c1
+78,18,COc1cccc(-c2oc(-c3ccc(F)cc3)nc2C)c1
+78,19,COc1cccc(-c2oc(-c3ccc(F)cc3)nc2C)c1
+78,20,COc1ccc(-c2oc(-c3ccc(F)cc3)nc2C)cc1
+79,0,CC(C)C=CCC(C)C
+79,1,CC(C)C=CCC(C)C
+79,2,CC(C)C=CCC(C)C
+79,3,CC(C)C=CCC(C)C
+79,4,CC(C)C=CCC(C)C
+79,5,CC(C)CC(C(=O)O)c1ccccc1
+79,6,CC(C)CC(C(=O)O)c1ccccc1
+79,7,CC(C)CC(C(=O)O)c1ccccc1
+79,8,CC(C)CC(c1ccccc1)C1CCSS1
+79,9,CC(C)CC(c1ccccc1)C1CCSS1
+79,10,COc1cc(C(C)=O)c(OC)cc1Cc1ccccc1
+79,11,COc1cc(C(C)=O)c(OC)cc1Cc1ccccc1
+79,12,COc1cc(C(C)=O)c(OC)cc1Cc1ccccc1
+79,13,COc1cc(C(C)(C)C)cc(OC)c1O
+79,14,COc1cc(C(C)(C)C)cc(OC)c1O
+79,15,COc1cc(C(C)(C)C)cc(OC)c1O
+79,16,COc1cc(C(C)(C)C)cc(OC)c1O
+79,17,COc1cc(C(C#N)c2ccccc2)ccc1O
+79,18,COc1cc(-c2cc(=S)ss2)cc(OC)c1OC
+79,19,COc1cc(-c2cc(=S)ss2)cc(OC)c1OC
+79,20,COc1cc(-c2cc(=S)ss2)cc(OC)c1OC
+80,0,O=C(C=Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+80,1,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,2,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,3,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,4,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,5,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,6,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,7,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,8,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,9,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1
+80,10,O=C(O)c1ccc(NC(=O)c2ccccc2)cc1
+80,11,O=C(O)c1ccc(NC(=O)c2ccccc2)cc1
+80,12,O=C(Nc1ccccc1Cl)c1ccccc1Br
+80,13,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,14,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,15,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,16,O=C(c1ccccc1Br)N1CCOCC1
+80,17,O=C(c1ccccc1Br)N1CCOCC1
+80,18,O=C(c1ccccc1Br)N1CCOCC1
+80,19,O=C(c1ccccc1Br)N1CCOCC1
+80,20,O=C1C=C(Nc2ccccc2Cl)c2ccccc2C1=O
+81,0,COc1ccccc1CNC(=O)C(N)Cc1ccccc1
+81,1,COc1ccccc1CNC(=O)C(N)Cc1ccccc1
+81,2,COc1ccccc1NC(=O)CN(Cc1ccccc1)C(C)=O
+81,3,COc1ccccc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O
+81,4,COc1ccccc1NC(=O)C(C)Nc1cccc2ccccc12
+81,5,COc1ccccc1NC(=O)c1cnc(Nc2c(Cl)cccc2Cl)nc1
+81,6,COc1ccccc1NC(=O)c1cnc(Nc2c(Cl)cccc2Cl)nc1
+81,7,COc1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1
+81,8,COc1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1
+81,9,COc1ccccc1NC(=O)c1ccccc1OCC(N)=O
+81,10,COc1ccccc1NC(=O)c1ccccc1OCC(N)=O
+81,11,COc1ccccc1N(CC(=O)Nc1ccccc1C)S(C)(=O)=O
+81,12,COc1ccccc1N(Cc1ccccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O
+81,13,COc1ccccc1N(Cc1ccccc1Cl)C(=O)COc1ccccc1
+81,14,COc1ccccc1N(Cc1ccccc1Cl)C(=O)COc1ccccc1
+81,15,COc1cccc(N(Cc2ccccc2Cl)C(=O)COc2ccccc2)c1
+81,16,COc1cccc(-n2nc3cc(C(N)=O)cc(C)c3n2)c1
+81,17,COc1cccc(-n2nc3cc(C(N)=O)cc(C)c3n2)c1
+81,18,COc1cccc(-n2nc3ccc(C(=O)O)cc3n2)c1
+81,19,COc1cccc(-n2nc3ccc(C(=O)O)cc3n2)c1
+81,20,COc1cccc(-n2nc3ccc(C(=O)O)cc3n2)c1
+82,0,O=C(C=Cc1ccccc1)Nc1cccnc1
+82,1,COc1ccccc1CNC(=O)c1cccs1
+82,2,COc1ccccc1CNC(=O)c1cccs1
+82,3,COc1ccccc1CNC(=O)c1cccs1
+82,4,COc1cccc(CNC(=O)c2cccs2)c1
+82,5,COc1cccc(CNC(C)=O)c1
+82,6,COc1cccc(CNC(C)=O)c1
+82,7,COc1cccc(CNC(C)=O)c1
+82,8,COc1cccc(Cn2ccnc2)c1
+82,9,COc1cccc(Cn2ccnc2)c1
+82,10,COc1cccc(Cn2ccnc2)c1
+82,11,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,12,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,13,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,14,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,15,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,16,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,17,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,18,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,19,c1ccc(-c2ccc(Oc3cccnc3)cc2)cc1
+82,20,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+83,0,CC(C)CC(=O)NC1(c2ccccn2)CC1
+83,1,CC(C)CC(=O)NC1(c2ccccn2)CC1
+83,2,CC(CC(=O)Nc1ncccc1Cl)=NO
+83,3,CC(CC(=O)Nc1ncccc1Cl)=NO
+83,4,CC(CC(=O)Nc1ncccc1Cl)=NO
+83,5,CC(CC(=O)Nc1cccc(Cl)n1)=NO
+83,6,Cc1nonc1CC(=O)NC(C)(C)C
+83,7,Cc1nonc1CC(=O)N(C)C
+83,8,Cc1nonc1CC(=O)N(C)C
+83,9,Cc1nonc1CC(=O)N(C)c1cccnc1
+83,10,Cc1nonc1CC(=O)N1CCOCC1
+83,11,Cc1nonc1C(C#N)c1ccccn1
+83,12,Cc1nonc1C(C#N)c1ccccn1
+83,13,Cc1nonc1C(C#N)c1ccccn1
+83,14,Cc1ccccc1-c1nnc(C(O)c2ccncc2)o1
+83,15,Cc1cccc(-c2nnc(C(F)(F)F)o2)c1
+83,16,Cc1cccc(-c2nnc(C(F)(F)F)o2)c1
+83,17,Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1
+83,18,Cc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
+83,19,Cc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
+83,20,Cc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
+84,0,CN(C)CCC(N)c1ccccc1
+84,1,CN(C)CCNC(=O)c1ccccc1Cl
+84,2,CN(C)CCNC(=O)c1ccccc1Cl
+84,3,CN(C)CCNC(=O)c1ccccc1Cl
+84,4,CN(C)CCNC(=O)c1ccccc1Cl
+84,5,CN(C)CCNC(=O)c1ccccc1Cl
+84,6,CN(C)CCNC(=O)c1ccccc1Cl
+84,7,O=C(NCc1c(Cl)cccc1Cl)c1cccc(Cl)c1
+84,8,O=C(NCc1c(Cl)cccc1Cl)c1cccc(Cl)c1
+84,9,O=C(NCc1ccccc1Cl)c1csnn1
+84,10,O=C(NCc1cccc(Cl)c1)c1csnn1
+84,11,O=C(NCc1cccc(Cl)c1)c1csnn1
+84,12,O=C(NCc1cccc(Cl)c1)c1csnn1
+84,13,O=C(NCc1cccc(Cl)c1)c1csnn1
+84,14,O=C(Nc1cc(Cl)cc(Cl)c1)c1csnn1
+84,15,O=C(Nc1cc(Cl)cc(Cl)c1)c1csnn1
+84,16,O=C(Nc1cc(Cl)cc(Cl)c1)c1csnn1
+84,17,O=C(Nc1cc(Cl)cc(Cl)c1)c1csnn1
+84,18,O=C(Nc1cc(Cl)cc(Cl)c1)c1csnn1
+84,19,O=C(Nc1cc(Cl)cc(Cl)c1)c1csnn1
+84,20,O=C(Nc1cc(Cl)cc(Cl)c1)c1csnn1
+85,0,COC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)OC
+85,1,COC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)OC
+85,2,COC(=O)c1[nH]c2ccc(Cl)cc2c1C(O)c1ccc(Cl)cc1
+85,3,COC(=O)c1[nH]c2ccc(Br)cc2c1C(O)c1ccc(Cl)cc1
+85,4,COC(=O)c1[nH]c2ccc(Br)cc2c1C(O)c1ccc(Cl)cc1
+85,5,COC(=O)c1[nH]c2ccc(Br)cc2c1C(OC)c1ccc(Cl)cc1
+85,6,COc1ccc2oc(=O)c(-c3c[nH]c4ncc(-c5ccco5)cc34)cc2c1
+85,7,COc1ccc2oc(=O)c(-c3c[nH]c4ncc(-c5ccco5)cc34)cc2c1
+85,8,COc1ccc2oc(=O)c(-c3c[nH]c4ncc(-c5ccco5)cc34)cc2c1
+85,9,COc1ccc2oc(C(=O)N3CCC4(CO)CN(C)CC4C3)cc2c1
+85,10,COc1ccc2oc(C(=O)N3CCC4(CO)CN(C)CC4C3)cc2c1
+85,11,COc1ccc2c(c1)CC(C(=O)N1CCC(Cl)C(CO)C1)CO2
+85,12,COc1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCc1nnc(COc3cccnc3)n1-2
+85,13,COc1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCc1nnc(COc3cccnc3)n1-2
+85,14,COc1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCc1nnc(COc3cccnc3)n1-2
+85,15,COc1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCc1nnc(COc3cccnc3)n1-2
+85,16,COc1ccc2c(c1)C(c1ccc(Cl)cc1Cl)=NCc1nnc(COc3cccnc3)n1-2
+85,17,COc1ccc2[nH]c(=O)c(-c3nc4ccc(OCc5ccccn5)cc4o3)cc2c1
+85,18,COc1ccc2[nH]c(=O)c(-c3nc4ccc(OCc5ccccn5)cc4o3)cc2c1
+85,19,COc1ccc2c(c1)cc(-c1ccc(-c3ccc(Cl)cc3Cl)o1)c(=O)n2C
+85,20,COc1ccc2c(c1)cc(-c1ccc(-c3ccc(Cl)cc3Cl)o1)c(=O)n2C
+86,0,COc1ccccc1C(=O)Nc1ccc(C)cc1
+86,1,COc1ccccc1C(=O)Nc1ccc(C)cc1
+86,2,COc1ccccc1C(=O)Nc1ccc(C)cc1
+86,3,COc1ccccc1C(=O)Nc1ccc(C)cc1
+86,4,COc1ccccc1C(=O)Nc1ccc(C)cc1
+86,5,COc1ccccc1C(=O)Nc1ccc(F)cc1
+86,6,COc1ccccc1C(=O)N1CCCc2ccccc21
+86,7,COc1ccccc1C(=O)N1CCCc2ccccc21
+86,8,COc1ccccc1C(=O)N1CCCc2ccccc21
+86,9,COc1ccccc1-c1cc(C)c(O)c(OC)c1
+86,10,COc1ccc(-c2ccccc2OC)cc1OC
+86,11,COc1ccc(-c2ccccc2OC)cc1OC
+86,12,COc1ccc(-c2ccccc2OC)cc1OC
+86,13,COc1ccc(-c2cc3c(cc2OC)CCCC3)cc1OC
+86,14,COc1ccccc1-c1ccc2[nH]c(=O)oc2c1
+86,15,COc1ccccc1-c1ccc2[nH]c(=O)oc2c1
+86,16,COc1ccccc1C1c2ccoc2-c2ccccc2N1C(C)=O
+86,17,COc1ccccc1C1c2ccoc2-c2ccccc2N1C(C)=O
+86,18,COc1ccccc1C1c2ccoc2CCN1C(=O)c1ccc(F)cc1
+86,19,COc1cc2c(cc1OC)C1=C(CCCCC1)C(c1ccccc1OC)N2
+86,20,COc1ccc2cc(-c3ccc(O)cc3)c(=O)[nH]c2c1
+87,0,CC(C)(C)NC(=S)NCc1ccccc1
+87,1,C=CC(C)NC(=O)C=Cc1ccccc1
+87,2,C=CC(C)NC(=O)C=Cc1ccccc1
+87,3,C=CCN(CC=C)C(=O)C(C)C
+87,4,C=CCN(CC=C)C(=O)c1ccccc1
+87,5,C=CCN(CC=C)C(=O)c1ccccc1
+87,6,C=CCN(CC=C)C(=O)c1ccccc1
+87,7,COc1c(C)c(C)c(C)c(NC(=S)NO)c1Br
+87,8,COc1cc([N+](=O)[O-])c(OC)c(OC)c1CC(=O)O
+87,9,COc1c(C=NNC(N)=S)c(OC)c2occc2c1OC
+87,10,COc1c(C=NNC(N)=S)c(OC)c2occc2c1OC
+87,11,COc1cc(C=NNC(N)=S)c(OC)c(OC)c1
+87,12,COc1c(C=NO)c(Cl)c(OCc2ccccc2)c2c1OCO2
+87,13,COc1c(Br)c(C=NO)c(OC)c2c1OCO2
+87,14,COc1ccccc1C=C(C#N)C=NO
+87,15,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1O
+87,16,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1O
+87,17,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1O
+87,18,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1O
+87,19,COc1ccc(-c2nc(=Nc3ccccc3)ss2)cc1OC
+87,20,COc1ccc(-c2nc(=Nc3ccc(Cl)cc3)ss2)cc1OC
+88,0,COc1ccccc1CN(CC(=O)O)Cc1cccc2c1OCCO2
+88,1,COc1ccccc1CN(CC(=O)O)Cc1cccc2c1OCCO2
+88,2,COc1ccccc1CN(Cc1ccc(C(=O)O)cc1)C(=S)Nc1cccc(Cl)c1
+88,3,COc1ccccc1CN(Cc1ccc(C(=O)O)cc1Cl)C(=O)C1CC1
+88,4,COc1ccccc1CN(Cc1ccc(C(=O)O)cc1Cl)C(=O)C1=COCCO1
+88,5,COc1ccccc1CN(Cc1ccc(C(=O)O)cc1Cl)C(=O)C1=COCCO1
+88,6,COc1cccc(CN(Cc2cccc(Cl)c2)C(=O)C2COc3ccccc3O2)c1
+88,7,COc1cccc(CN(Cc2cccc(Cl)c2)C(=O)C2COc3ccccc3O2)c1
+88,8,COc1cccc(C2CN(C(=O)c3c(C)noc3C)CC2C(=O)O)c1
+88,9,COc1cccc(C2CN(C(=O)c3c(C)noc3C)CC2C(=O)O)c1
+88,10,COc1cccc(C2CN(C(=O)c3c(C)noc3C)CC2C(=O)O)c1
+88,11,COc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc3c(c2)OCO3)c1
+88,12,COc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc3c(c2)OCO3)c1
+88,13,COc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3Cl)n2-c2ccc3c(c2)OCO3)c1
+88,14,COc1cccc(-c2nnc3c4ccc(C(F)(F)F)cc4c(-c4cccc(Cl)c4)nn23)c1
+88,15,COc1cccc(-c2nnc3c(-c4ccc(Cl)cc4)cc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
+88,16,COc1cccc(-c2nnc3c(-c4ccc(Cl)cc4)cc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
+88,17,COc1ccc(-c2nnc3c(-c4ccc(Cl)cc4)cc(-c4cc(OC)c(OC)c(OC)c4)nn23)cc1
+88,18,COc1ccc(-c2nnc3c(-c4ccc(Cl)cc4)cc(-c4cc(OC)c(OC)c(OC)c4)nn23)cc1
+88,19,COc1ccc(-c2nnc3c(-c4ccc(Cl)cc4)cc(-c4cc(OC)c(OC)c(OC)c4)nn23)cc1
+88,20,COc1ccc(-c2nnc3c(-c4ccc(Cl)cc4)cc(-c4cc(OC)c(OC)c(OC)c4)nn23)cc1
+89,0,O=C(NC(=S)NCc1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+89,1,O=C(NC(=S)NCc1ccccc1Cl)c1ccccc1
+89,2,O=C(NC(=S)NCc1ccccc1Cl)c1ccccc1
+89,3,O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
+89,4,O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
+89,5,O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
+89,6,O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
+89,7,O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1
+89,8,O=C(NNC(=S)c1ccccc1Cl)c1c(F)cccc1F
+89,9,O=C(NNC(=S)c1ccccc1Cl)c1c(F)cccc1F
+89,10,O=C(NC(c1ccccc1Cl)P(=O)(O)O)c1ccccc1
+89,11,O=C(NC(c1ccccc1Cl)P(=O)(O)O)c1ccc(Cl)cc1
+89,12,O=C(NC(c1ccccc1Cl)P(=O)(O)O)c1ccc(Cl)cc1
+89,13,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,14,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,15,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,16,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,17,O=c1[nH]c2cc(C(F)(F)F)cc(O)c2[nH]1
+89,18,O=c1[nH]c2cc(C(F)(F)F)cc(O)c2[nH]1
+89,19,O=c1[nH]c2ccc(OCc3ccccc3Cl)cc2[nH]1
+89,20,O=c1[nH]c2ccc(OCc3ccccc3Cl)cc2[nH]1
+90,0,COc1ccccc1NC(=O)C(=O)O
+90,1,COc1ccccc1NC(=O)C(=O)O
+90,2,COc1ccccc1NC(=O)C(=O)O
+90,3,COc1cccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2)c1
+90,4,COc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
+90,5,COc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
+90,6,COc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
+90,7,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,8,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,9,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,10,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,11,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,12,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,13,COc1ccc2c(c1)c(C(=O)O)c(O)n2C
+90,14,COc1ccc2c(c1)c(C(=O)O)c(O)n2C
+90,15,COc1ccc2c(c1)c(C(=O)O)c(O)n2C
+90,16,COc1ccc2c(c1)c(C(=O)O)c(O)n2C
+90,17,COc1ccc2[nH]cc(OC(=O)c3ccc(Cl)cc3)c2c1
+90,18,COc1ccc2[nH]c3c(c2c1)C(=O)c1ccccc1C3=O
+90,19,COc1ccc2[nH]c3c(c2c1)C(=O)c1c(O)ccc(O)c1C3=O
+90,20,COc1ccc2[nH]c3c(c2c1)C(=O)c1c(O)ccc(O)c1C3=O
+91,0,O=C(CP(=O)(O)O)OCC(O)CO
+91,1,O=C(CP(=O)(O)O)OCC(O)CO
+91,2,O=P(O)(O)COC(CO)CP(=O)(O)O
+91,3,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,4,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,5,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,6,O=P(O)(O)C(F)(F)CCOC1OC(CO)C(O)C(O)C1O
+91,7,CS(=O)(=O)CCC(=O)Oc1ccc(F)c(F)c1F
+91,8,CS(=O)(=O)CC#CC(O)c1ccc(F)c(F)c1
+91,9,CS(=O)(=O)CC#CC(O)c1ccc(F)c(F)c1
+91,10,CS(=O)(=O)CC1CC(C(=O)O)=CC(O)C1O
+91,11,CS(=O)(=O)CC1CC(C(=O)O)=CC(O)C1O
+91,12,CS(=O)(=O)CC1CC(C(=O)O)=CC(O)C1O
+91,13,C[S+]([O-])CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O
+91,14,CC(=O)OC1C(O)C(O)C(O)C(O)C1OC1OC(C[S+](C)[O-])C(O)C(O)C1O
+91,15,CC(=O)OC1C(O)C(O)C(O)C(O)C1OC1OC(C[S+](C)[O-])C(O)C(O)C1O
+91,16,CC(=O)OC1C(O)C(O)C(O)C(O)C1OC1OC(C[S+](C)[O-])C(O)C(O)C1O
+91,17,C[S+]([O-])c1ccc(C2OC3C=C(CO)CCCC3C(O)C2O)cc1
+91,18,CSc1nccc(-c2c(-c3ccc(F)c(Cl)c3)noc2O)n1
+91,19,CSc1nccc(-c2c(-c3ccc(F)c(Cl)c3)noc2C)n1
+91,20,CSc1nccc(-c2c(-c3ccc(F)c(Cl)c3)noc2C)n1
+92,0,CCC(C)C(NC(=O)c1ccccc1C(C)C)C(=O)Nc1nncs1
+92,1,CCC(C)C(NC(=O)c1ccccc1C(C)C)C(=O)Nc1nncs1
+92,2,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,3,CCC(C)C(NC(=O)c1ccccc1-c1ccc(C)cc1)C(=O)O
+92,4,CCC(C)C(NC(=O)c1ccccc1-c1ccc(Cl)cc1)C(=O)O
+92,5,CCC(C)C(NC(=O)c1ccccc1-c1ccc(Cl)cc1)C(=O)O
+92,6,CCC(C)C(NC(=O)c1ccccc1-c1ccc(Cl)cc1)C(=O)O
+92,7,CCC(C)C(NC(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)O
+92,8,CCC(C)C(Nc1cc(-c2cccc(C(F)(F)F)c2)ncn1)C(=O)O
+92,9,CCC(C(=O)NCc1cccc(C(F)(F)F)c1)n1cccn1
+92,10,CCC(C(=O)NCc1cccc(C(F)(F)F)c1)n1cc(C)cn1
+92,11,CCC(C(c1ccc(-c2ccccc2Cl)cc1)n1ncnn1)n1ccnn1
+92,12,CCC(c1ccc(C(C)Nc2cc(C)nc3ccnn23)cc1)N1CCOCC1
+92,13,CCC(c1ccc(C(C)Nc2cc(C)nc3ccnn23)cc1)N1CCOCC1
+92,14,Cc1ccc(C(c2cccc(-c3cnc(N)nc3)c2)N2CCOCC2)cc1
+92,15,Cc1ccc(C(c2cccc(-c3cnc(N)nc3)c2)N2CCOCC2)cc1
+92,16,Cc1ccc(C(c2cccc(-c3cnc(N)nc3)c2)N2CCOCC2)cc1
+92,17,Cc1ccc(-c2coc(-c3cccc(NC(=O)c4ccccc4Cl)c3)n2)cc1
+92,18,Cc1ccc(-c2coc(-c3cccc(NC(=O)c4ccccc4Cl)c3)n2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8b55936aacf4fcd893e0f4919f38fc4ac4628afe
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_6.csv
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+74,17,CC(C)(CN)CNC(=O)CC1(c2ccccc2)CCCC2(CCCCC2)C1
+74,18,CC(C)(CN)CNC(=O)CC(c1ccccc1)c1ccccc1
+74,19,CC(C)(CN)CNC(=O)CC(c1ccccc1)c1ccccc1
+74,20,CC(C)(CN)CCC(=O)NC(C(=O)O)c1ccccc1
+75,0,O=C(Nc1ccccc1F)c1ccccc1F
+75,1,O=C(Nc1ccccc1F)c1ccccc1F
+75,2,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,3,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,4,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,5,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,6,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,7,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,8,CNC(=O)NCc1ccccc1F
+75,9,CNC(=O)NCc1ccccc1F
+75,10,CNC(=O)COC(=O)c1c(F)cccc1F
+75,11,CNC(=O)CNC(=O)c1ccccc1F
+75,12,CNC(=O)CNC(=O)c1ccccc1F
+75,13,CNC(=O)CNC(=O)c1ccccc1F
+75,14,CNC(=O)CNC(=O)c1ccccc1F
+75,15,CNC(=O)CNC(=O)c1ccccc1F
+75,16,CNC(=O)CNC(=O)c1ccccc1F
+75,17,CNC(=O)CNC(=O)C(F)(F)F
+75,18,CNC(=O)CNC(=O)C(F)(F)F
+75,19,CNC(=O)CNC(=O)C(F)(F)F
+75,20,CNC(=O)CNC(=O)C(F)(F)F
+76,0,O=C(NCCc1ccccc1)C1=CSCCO1
+76,1,O=C(NCCc1ccccc1)C1=CSCCO1
+76,2,COc1ccc(OC)c(OC)c1C=CCc1ccccc1
+76,3,COc1ccc(OC)c(OC)c1C=CCc1ccccc1
+76,4,COc1cc(C=CCC(C)C)c(OC)c(OC)c1
+76,5,COc1cc(C=CCC(C)C)c(OC)c(OC)c1
+76,6,CNCCCC=Cc1ccccc1
+76,7,CCN(CC)CCCC(C)N
+76,8,CCN(CC)CCCC(C)N
+76,9,CCN(CC)CCCC(C)N
+76,10,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,11,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,12,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,13,CCN(CC)CCCC=C(c1ccccc1)c1ccccc1
+76,14,CCN(CC)CCCC=CC(=O)O
+76,15,CCN(CC)CCCCCNC(=O)c1ccccc1
+76,16,CCN(CC)CCCCCNC(=O)c1ccccc1
+76,17,CCN(CC)CCCCCC(=O)O
+76,18,CCN(CC)CCCCCC(=O)O
+76,19,CCN(CC)CCCCCC(=O)Nc1ccccc1
+76,20,CCCCNCCCCCC(=O)O
+77,0,O=C(CCc1ccccc1Cl)Nc1ccccc1O
+77,1,O=C(CCc1ccccc1O)Nc1ccccc1Cl
+77,2,O=C(CCc1ccccc1O)Nc1ccccc1Cl
+77,3,O=C(CCCOc1ccccc1Cl)Nc1c(Cl)cccc1Cl
+77,4,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,5,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,6,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,7,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,8,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,9,O=C(CCCc1ccccc1)NC(CO)c1ccccc1
+77,10,O=C(CCCc1ccccc1)NC(CO)c1ccccc1
+77,11,O=C(CCCc1ccccc1)NC(CO)C(=O)O
+77,12,O=C(CCCCc1ccccc1)NC1CCC(c2ccccc2)C2(CCCCC2)C1
+77,13,O=C(CCCCCO)Nc1ccccc1Cl
+77,14,O=C(CCCCCO)Nc1ccccc1[N+](=O)[O-]
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+77,16,CCCCCCCCCCC(O)(C(N)=O)C(=O)O
+77,17,CCCCCCCCCCC(O)(C(N)=O)C(=O)O
+77,18,CCCCCCCCCCC(O)(C(N)=O)C(=O)O
+77,19,CCCCCCCCCCCC(=O)OCC(N)=O
+77,20,CCCCCCCCCCCC(=O)OCC(N)=O
+78,0,COC(=O)Cc1cn(-c2ccc(F)cc2)nc1C
+78,1,COC(=O)CCn1nc(C)cc1C
+78,2,CC(C)(C)NC(=O)c1ccc(O)nc1
+78,3,CC(C)(C)NC(=O)c1cc(-c2ccccc2)co1
+78,4,CC(C)(C)C(=O)Nc1ncccc1-c1ccccc1
+78,5,CC(C)(C)C(=O)NC1CCCC(c2ccccc2)C1
+78,6,CC(C)(C)C(=O)NC1CCCC(C(F)(F)F)C1
+78,7,CC(C)(C)C(=O)NCc1ccco1
+78,8,CC(C)(C)C(=O)NCc1ccco1
+78,9,CC(C)(C)C(=O)NCc1ccco1
+78,10,CC(C)(C)C(=O)NCc1ccco1
+78,11,CC(C)(C)C(=O)NCc1ccco1
+78,12,CC(C)(C)C(=O)NCC(O)c1ccncc1
+78,13,CC(C)(C)C(=O)NCC(O)c1ccncc1
+78,14,CC(C)(C)CC(=O)NCC1(O)CCCC1
+78,15,CC(C)(C)CC(=O)NCC(N)=O
+78,16,CC(C)(C)CC(=O)NCC(N)=O
+78,17,CCCCCCCC(=O)NC(C)(C)CO
+78,18,CCCCCCCC(=O)NC(C)(C)CO
+78,19,CCCCCCCCC(=O)NC(C)(C)C
+78,20,CCCCCCCCC(=O)NC(C)(C)C
+79,0,COc1cc(C=Cc2ccccc2)cc(OC)c1OC
+79,1,COc1cc(C=Cc2ccccc2)c(OC)c(OC)c1
+79,2,COc1cc(C=Cc2ccccc2)c(OC)c(OC)c1
+79,3,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,4,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
+79,5,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,6,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,7,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,8,CCN(CC)CCC(=O)c1ccccc1
+79,9,CCN(CC)CCCC(C)O
+79,10,CCN(CC)CCCC(C)O
+79,11,CCN(CC)CCCC(C)O
+79,12,CCN(CC)CCCC(C)O
+79,13,CCN(CC)CCCC(C)O
+79,14,CCN(CC)CCCC(C)O
+79,15,CCN(CC)CCCC(C)O
+79,16,CCCCCCCC=CC(=O)O
+79,17,CCCCCCCC=CC(=O)O
+79,18,CCCCCCCCC=CC(=O)O
+79,19,CCCCCCCCC=CC(=O)O
+79,20,CCCCCCCCC=CC(=O)O
+80,0,O=S(=O)(Nc1ccccc1-c1cccs1)c1ccccc1Cl
+80,1,O=S(=O)(Nc1ccccc1-c1cccs1)c1ccccc1
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+80,7,O=C(O)C=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1NC(=O)c1ccccc1
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+80,9,O=C(NCCc1ccccc1)C(=O)Nc1ccccc1
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+80,17,O=C(CCNC(=O)c1ccccc1)NC1CCSC1
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+81,4,COc1ccccc1CNC(=O)c1ccccc1OC(C)C
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+81,9,CCOC(=O)CNC(=O)c1cccc2ccccc12
+81,10,CCOC(=O)CNC(=O)c1cccc2ccccc12
+81,11,CCOC(=O)CNC(=O)CN(Cc1ccccc1)C(C)=O
+81,12,CCOC(=O)CNC(=O)CN(Cc1ccccc1)C(C)=O
+81,13,CCOC(=O)CCNC(=O)C(N)Cc1ccccc1
+81,14,CCOC(=O)CCNC(=O)C(N)Cc1ccccc1
+81,15,CCOC(=O)CCNC(=O)C(N)Cc1ccccc1
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+82,1,N#Cc1cccc(NC(=O)c2cccs2)c1
+82,2,N#Cc1cccc(NC(=O)c2cccs2)c1
+82,3,N#Cc1cccc(NC(=O)c2cccs2)c1
+82,4,N#Cc1cccc(NC(=O)c2cccs2)c1
+82,5,COc1cccc(CNC(=N)N)c1
+82,6,COc1cccc(CNC(=N)N)c1
+82,7,COc1cccc(CNC(=N)N)c1
+82,8,COc1cccc(CNC(=N)N)c1
+82,9,COc1cccc(CNC(=O)c2cccs2)c1
+82,10,COc1cccc(CNC(=O)c2cccs2)c1
+82,11,C=CCc1ccccc1NC(=O)c1cccs1
+82,12,CCCCCNC(=O)Nc1ccccc1
+82,13,CCCCCNC(=O)Nc1ccccc1
+82,14,CCCCCNC(=O)Nc1ccccc1
+82,15,CCCCCNC(=O)Nc1ccccc1
+82,16,CCCCCNC(=O)Nc1ccccc1
+82,17,CCCCCNC(=O)Nc1ccccc1
+82,18,CCCCCNC(=O)Nc1ccccc1
+82,19,CCCCCCNC(=O)Nc1ccccc1
+82,20,CCCCCCNC(=O)Nc1ccccc1
+83,0,COc1ccccc1-c1nnc(SC(C)C(=O)O)o1
+83,1,COc1ccccc1-c1nnc(SCC(=O)O)o1
+83,2,COc1ccccc1-c1nnc(SCC(=O)O)o1
+83,3,COc1cc2c(cc1C=NNC(=O)c1ccccn1)OCO2
+83,4,Cc1nonc1CC(=O)Nc1cccc(Cl)n1
+83,5,CC(C)(Cn1nnc(-c2ccco2)n1)Cn1nnc(C2CCCC3(CCCCC3)C2)n1
+83,6,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CCCC3(CCCCC3)C2)n1
+83,7,CC(C)CN=C(S)Nc1cccc(Cl)n1
+83,8,Cc1cccnc1NC(S)=NCC(C)C
+83,9,CC(C)CN=C(S)NC(C)c1ccccn1
+83,10,CC(C)CN=C(S)NCc1ccccn1
+83,11,CC(C)CNC(=O)C(C)C1CC1
+83,12,CC(C)CNC(=O)C(C)C1CC1
+83,13,CC(C)CCNC(=O)C1(C)CC1(Cl)Cl
+83,14,CC(C)CCNC(=O)C1(C)CC1(Cl)Cl
+83,15,CC(C)CCNC(=O)C1(C)CC1(Cl)Cl
+83,16,CC(C)CCNC(=O)C1(C)CC1(Cl)Cl
+83,17,CCCC(=O)NCC(c1cccnc1)C1(O)CCCC1
+83,18,CCCC(=O)NCC(c1cccnc1)C1(O)CCCC1
+83,19,CCCC(=O)NCCC(=O)NC(C)(C)C
+83,20,CCCC(CCC)NC(=O)C(=O)NC(C)C
+84,0,O=C(NCc1ccccc1Cl)c1cccc(Cl)c1
+84,1,O=C(NCc1ccccc1Cl)c1ccccc1Cl
+84,2,O=C(NCc1ccccc1Cl)c1ccccc1Cl
+84,3,O=C(NCc1ccccc1Cl)c1ccccc1Cl
+84,4,O=C(NCc1c(Cl)cccc1Cl)c1ccccc1F
+84,5,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,6,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,7,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,8,COC(=O)C=Cc1c(Cl)cccc1Cl
+84,9,COC(=O)CNCc1c(Cl)cccc1Cl
+84,10,CC(C)(N)CC(=O)O
+84,11,CC(C)(N)CC(=O)Nc1c(Cl)cccc1Cl
+84,12,CC(C)(N)CC(=O)Nc1c(Cl)cccc1Cl
+84,13,CCN(CC)CCC(=O)O
+84,14,CCN(CC)CCC(=O)O
+84,15,CCN(CC)CCC(=O)O
+84,16,CCN(CC)CCC(=O)O
+84,17,CCN(CC)CCC(=O)O
+84,18,CCN(CC)CCC(=O)O
+84,19,CCN(CC)CCC(=O)O
+84,20,CCN(CC)CCC(=O)O
+85,0,COC(=O)c1[nH]c2cccc(Br)c2c1Sc1ccc(Cl)cc1
+85,1,COC(=O)c1[nH]c2cccc(Br)c2c1Sc1ccc(Cl)cc1
+85,2,COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Br)o1
+85,3,COC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Br)o1
+85,4,COC(=O)c1c(-c2ccc(Br)o2)c2cc(OC)ccc2n1C
+85,5,COC(=O)C1=C(COc2ccc(Cl)cc2)NC2(C(=O)CCCC2=O)C1(C)C
+85,6,COC(=O)C1=C(C)N(c2ccc(OC)cc2OC)C(=O)C1
+85,7,COC(=O)C1CCC(OC(C)=O)C2C1(C)CCC1C3C(Cl)C(Cl)C(Br)(Br)C(C)C3C(O)CC12C
+85,8,COC(=O)Cc1c(OC(C)C)[nH]c2cc(Br)ccc12
+85,9,COC(=O)Cc1c(O)n(C(C)C)c2ccc(Br)cc12
+85,10,CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OC2CCCCCC2)cc1
+85,11,CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2ccccn2)cc1
+85,12,CC(C)(C)NC(=O)c1c(Oc2ccc(Cl)cc2)n(Cc2ccccc2)c2ccccc12
+85,13,CC(C)(C)NC(=O)c1c(Oc2ccc(Cl)cc2)n(Cc2ccccc2)c2ccccc12
+85,14,CC(C)(C)NC(=O)c1oc2ccc(Cl)cc2c1-c1ccco1
+85,15,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
+85,16,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
+85,17,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
+85,18,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
+85,19,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
+85,20,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2
+86,0,COc1ccccc1-c1cc(O)ccc1O
+86,1,COc1ccccc1CNS(=O)(=O)c1cccc(C)c1C
+86,2,COc1ccccc1CNS(=O)(=O)c1ccccc1C
+86,3,COc1ccccc1CNS(=O)(=O)c1ccccc1C
+86,4,COc1ccccc1C=C(C#N)c1ccccc1
+86,5,COc1ccccc1C=C(C#N)c1ccccc1
+86,6,COc1ccccc1C=CC(=O)O
+86,7,COc1ccccc1C=CC(=O)O
+86,8,C=CCNC(=O)c1nocc1C
+86,9,C=CCNC(=O)c1nocc1C
+86,10,C=CCNC(=O)c1nocc1C
+86,11,CCN(CC)CC(=O)Nc1cc2c(c(C)c1C)CCC2
+86,12,CCN(CC)CC(=O)Nc1c(C)ccc(C)c1C
+86,13,CCN(CC)CCC(=O)Nc1c(O)c(O)c(C)c(O)c1O
+86,14,CCN(CC)CCC(=O)Nc1ccccc1
+86,15,CCCCNC(=O)C(C)c1ccccc1
+86,16,CCCCNC(=O)C(C)c1ccccc1
+86,17,CCCCNC(=O)C(C)c1ccccc1
+86,18,CCCCNC(=O)CC(=O)O
+86,19,CCCCNC(=O)CC(=O)O
+86,20,CCCCNC(=O)CC(=O)O
+87,0,COCCNC(=O)C=Cc1ccccc1
+87,1,C=CCOC(=O)C=Cc1ccccc1
+87,2,C=CCOC(=O)C=Cc1ccccc1
+87,3,C=CCOC(=O)C=CC(N)Cc1ccccc1
+87,4,C=CCOC(=O)C=CC(N)Cc1ccccc1
+87,5,CCOC(=O)CCNC(=O)c1ccccc1
+87,6,CCOC(=O)CCNC(=O)C(C)C
+87,7,CCCCNC(=O)C=CC(C)=O
+87,8,CCCCNC(=O)C=CC(C)C
+87,9,CCCCNC(=O)CC(O)c1ccccc1
+87,10,CCCCCCNC(=O)C=Cc1ccccc1
+87,11,CCCCCCCNC(=O)C(N)CC(=O)O
+87,12,CCCCCCCNC(=O)C(N)CC(=O)O
+87,13,CCCCCCCCNC(=O)OCC
+87,14,CCCCCCCCNC(=O)C(N)CO
+87,15,CCCCCCCCNC(=O)C(N)CO
+87,16,CCCCCCCCNC(=O)C(N)CC(=O)O
+87,17,CCCCCCCCNC(=O)C(N)CC(=O)O
+87,18,CCCCCCCCNC(=O)C=CC(=O)O
+87,19,CCCCCCCCCNC(=O)C(N)CO
+87,20,CCCCCCCCCCNC(=O)C(N)CO
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+88,1,COc1ccccc1CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ccccn1
+88,2,COc1ccc2c(=O)c(C(=O)NCc3ccccc3OC)cn(Cc3ccccc3C)c2c1
+88,3,COc1ccc2c(=O)c(C(=O)NCc3ccccc3OC)cn(Cc3ccccc3C)c2c1
+88,4,COc1ccccc1CNC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
+88,5,COc1ccccc1CNC(=O)CSc1nc(C)c(C)c(C)n1
+88,6,COc1ccccc1CNC(=O)CSc1nc(C)c(C)c(C)n1
+88,7,COc1ccccc1CNC(=O)CSc1nc(C)c(C)c(C)n1
+88,8,COc1ccccc1CNC(=O)CC(=O)Nc1cc2c(cc1OC)NCCC2
+88,9,COc1ccccc1CNC(=O)CC(=O)Nc1ccc2c(c1C)C(=O)OC2
+88,10,COc1ccccc1CNC(=O)CC(=O)Nc1ccc2c(c1C)C(=O)OC2
+88,11,COc1ccccc1CNC(=O)CC(=O)Nc1ccc2c(c1C)C(=O)OC2
+88,12,CCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O
+88,13,CCN(CC)CCCNC(=O)C(C#N)=Cc1ccccc1O
+88,14,CCN(CC)CCCNC(=O)C(C#N)=Cc1ccccc1O
+88,15,CCN(CC)CCCNC(=O)C(C#N)=Cc1c(O)cc(O)cc1O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..13e514431b4381443a70bb6b822b6a197124fea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_7.csv
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+68,11,CCC(CC)C(=O)NC1CCc2ccccc2N(Cc2cccc(Cl)c2CNC(=O)OCc2ccccc2)C1=O
+68,12,CCC(CC)C(=O)NC1CCc2ccccc2N(Cc2cccc(Cl)c2OCCCN(C)C)C1=O
+68,13,CCC(CC)C(=O)NC1CCc2ccccc2N(Cc2cccc(Cl)c2OCCCN(C)C)C1=O
+68,14,CCC(CC)C(=O)NC1CCc2ccccc2N(Cc2cccc(Cl)c2OCCCN(C)C)C1=O
+68,15,CCC(CC)C(=O)NC1CCc2ccccc2N(Cc2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1=O
+68,16,CCC(CC)CN1CC2(CCN(Cc3ccc4ccc(C(=O)NCC5CC5)nc4c3OC)CC2)CC1=O
+68,17,CCC(CC)CN1C(=O)c2cccc(N3CCN(CCCOC(C)(C)CO)CC3)c2C1=O
+68,18,CCC(CC)CN1C(=O)C2C3CC(NCCN4CCN(c5ccccc5OC)CC4)C(C3)C2C1=O
+68,19,CCC(CC)CN1C(=O)C2C3CC(OC(=O)NCCc4ccccc4Cl)C(C3)C2C1=O
+68,20,CCC(CC)CN1C(=O)C2C3CC(OC(=O)NCCc4ccccc4Cl)C(C3)C2C1=O
+69,0,CC(C)NC(=O)Cn1nc(-c2ccccc2)oc1=O
+69,1,CC(C)NC(=O)Cn1nc(-c2ccccc2)oc1=O
+69,2,CC(C)NC(=O)CN1CCCC1c1ccccc1
+69,3,CC(C)NC(=O)CN1CCCC1c1ccccc1
+69,4,CC(C)NC(=O)CN1CCCC1c1ccccc1
+69,5,CC(C)NC(=O)CNCc1cc(=O)oc2ccccc12
+69,6,CC(C)(CNC(=O)C=Cc1ccc(Cl)cc1)CN1CCCC1
+69,7,CC(C)(CNC(=O)C=Cc1ccc(Cl)cc1)CN1CCCC1
+69,8,CC(C)(CNC(=O)C=Cc1ccc(Cl)cc1)CN1CCCC1=O
+69,9,CC(C)(CNC(=O)C=Cc1cccc(Cl)c1)N1CCCC1
+69,10,CCN(CC)CCCNC(=O)c1cc2ccccc2oc1=O
+69,11,CCN(CC)CCCNC(=O)c1cc2ccccc2oc1=O
+69,12,CCN(CC)CCCNC(=O)c1cc2ccccc2oc1=O
+69,13,CCN(CC)CCCNC(=O)c1cc2ccccc2oc1=O
+69,14,CCN(CC)CCCNC(=O)c1cc2cc(Br)ccc2oc1=O
+69,15,CCN(CC)CCCNC(=O)c1cc2cc(Br)ccc2oc1=O
+69,16,CCN(CC)CCCNC(=O)c1cc2c(Br)cccc2oc1=O
+69,17,CCN(CC)CCCNC(=O)c1cc2c(Br)cccc2oc1=O
+69,18,CCN(CC)CCCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
+69,19,CCCN(CCC)CCNC(=O)c1cc2cccc(OC)c2oc1=O
+69,20,CCCN(CCC)CCNC(=O)c1cc2cccc(O)c2oc1=O
+70,0,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+70,1,O=C(COc1ccc(F)cc1)N(c1ccccc1)c1ccccc1
+70,2,O=C(COC(=O)c1ccccn1)Nc1ccccc1
+70,3,O=C(COC(=O)c1ccccn1)Nc1ccccc1
+70,4,O=C(COC(=O)c1ccc(F)cc1)Nc1ccccc1
+70,5,O=C(COC(=O)c1ccc(F)cc1)Nc1ccccc1
+70,6,O=C(COC(=O)c1ccc(F)cc1)NC1CCCC1
+70,7,O=C(COC(=O)c1ccc(F)cc1)NC1CCCC1
+70,8,CNC(=O)COC(O)P(=O)(O)O
+70,9,CNC(=O)COC(O)P(=O)(O)O
+70,10,CNC(=O)COC(O)P(=O)(O)O
+70,11,CNC(=O)COC(O)P(=O)(O)O
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+70,13,CNC(=O)COCP(=O)(O)O
+70,14,CNC(=O)COCP(=O)(O)O
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+70,16,CNC(=O)COCP(=O)(O)O
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+70,18,CNC(=O)COCP(=O)(O)O
+70,19,CNC(=O)COCP(=O)(O)O
+70,20,CNC(=O)COCP(=O)(O)O
+71,0,CC(C)NCc1ccccc1
+71,1,CC(C)NCc1ccccc1
+71,2,CC(C)NCc1ccccc1
+71,3,CC(C)NCc1ccccc1
+71,4,CC(C)NCc1ccccc1
+71,5,CC(C)NCc1ccccc1
+71,6,CC(C)(NCc1ccccc1)C(=O)O
+71,7,CC(C)(NCc1ccccc1)C(=O)O
+71,8,CC(C)(NCc1ccccc1)C(=O)O
+71,9,CC(C)(NCc1ccccc1)C(=O)O
+71,10,CC(C)(NCc1ccccc1)C(=O)O
+71,11,CC(C)(NCc1ccccc1)C(=O)O
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+71,13,CC(C)(NCc1ccccc1)C(=O)O
+71,14,CC(C)(NCc1ccccc1)C(=O)O
+71,15,CCN(CC)CC=O
+71,16,CCN(CC)CC=O
+71,17,CCN(CC)CC=O
+71,18,CCN(CC)CC=O
+71,19,CCN(CC)CC=O
+71,20,CCN(CC)CC=O
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+72,1,O=C(c1ccco1)N1CCOCC1
+72,2,O=C(c1ccco1)N1CCOCC1
+72,3,O=C(c1ccco1)N1CCOCC1
+72,4,O=C(c1ccco1)N1CCOCC1
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,7,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,8,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,9,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,10,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+72,11,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+72,12,O=C(COc1ccccc1)N1CCOCC1
+72,13,O=C(NCc1ccco1)c1ccccc1
+72,14,O=C(NCc1ccco1)c1ccccc1
+72,15,O=C(NCc1ccco1)c1ccccc1
+72,16,O=C(NCc1ccccc1)c1ccco1
+72,17,O=C(NCc1ccccc1)c1ccco1
+72,18,O=C(NCc1ccccc1)c1ccco1
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+73,4,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,5,CC(C)CNC(C(F)(F)F)C(F)(F)F
+73,6,CC(C)CNC(=O)C(C)(C)O
+73,7,CC(C)CNC(=O)C(C)(C)O
+73,8,CC(C)CNC(=O)C(C)(C)O
+73,9,CC(C)CNC(=O)C(C)(O)C(F)(F)F
+73,10,CC(C)CNC(=O)C(C)(O)C(F)(F)F
+73,11,CC(C)OCC(=O)NCC(C)(C)C(N)=O
+73,12,CC(C)OCC(=O)NCC(C)(C)C(N)=O
+73,13,CC(C)(CNCC(O)CO)C(N)=O
+73,14,CC(C)(CNCC(O)CO)C(N)=O
+73,15,CC(C)(CNCC(=O)O)NC(=O)C(F)(F)F
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+73,20,CCCN(CCC)CC(=O)NC(C)(C)CO
+74,0,CN(C)CC=C(c1ccccc1)c1ccccc1
+74,1,CN(C)CC=C(c1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+74,2,CN(C)CC=C(c1ccccc1)c1c(Cl)cccc1Cl
+74,3,CN(C)CC=CC(c1ccccc1)c1ccccc1
+74,4,CN(C)CC=CC(c1ccccc1)c1ccccc1
+74,5,CN(C)CC=CC(c1ccccc1)(c1ccccc1)c1ccccc1
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+74,7,CN(C)CC=CC(=O)Nc1ccccc1C(F)(F)F
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+74,15,CC(C)(NCC(=O)O)C(=O)NCc1ccc2c(c1)OCO2
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+75,2,O=C(Nc1nnc(Cl)s1)c1ccccc1F
+75,3,O=C(Nc1nnc(Cl)s1)c1ccccc1F
+75,4,O=C(Nc1nnc(Cl)s1)c1ccccc1F
+75,5,CN(C)CCNC(=O)c1ccccc1F
+75,6,CNC(=O)COc1c(F)cccc1F
+75,7,CNC(=O)COc1c(F)cccc1F
+75,8,CNC(=O)COc1c(F)cccc1F
+75,9,CNC(=O)COc1c(F)cccc1F
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+75,11,CNC(=O)COc1c(F)cccc1F
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+75,13,CNC(=O)COc1c(F)cccc1F
+75,14,CNC(=O)COC(=O)c1c(F)cccc1F
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+75,16,CNC(=O)COC(=O)c1c(F)cccc1F
+75,17,CNC(=O)COC(=O)c1c(F)cccc1F
+75,18,CNC(=O)COC(=O)c1c(F)cccc1F
+75,19,CNC(=O)COC(=O)c1c(F)cccc1F
+75,20,CNC(=O)COC(=O)c1c(F)cccc1F
+76,0,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,1,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,2,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,3,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,4,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,5,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,6,CCN(CC)CCCC(C)=O
+76,7,CCN(CC)CCCC(C)=O
+76,8,CCN(CC)CCCC(C)N
+76,9,CCN(CC)CCCC(C)N
+76,10,CCN(CC)CCCC(C)N
+76,11,CCN(CC)CCCC(C)N
+76,12,CCN(CC)CCCC=C(C)C
+76,13,CCN(CC)CCCC=C(C)C
+76,14,CCN(CC)CCCC=C(C)C
+76,15,CCN(CC)CCCC=C(C)C
+76,16,CCN(CC)CCCC=C(C)C
+76,17,CCN(CC)CCCC=C(C)C
+76,18,CCN(CC)CCCC=C(C)C
+76,19,CCN(CC)CCCC=CC(=O)O
+76,20,CCN(CC)CCCC=CC(=O)O
+77,0,O=C(O)CCC(=O)Nc1ccccc1Cl
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+77,2,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,3,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,4,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,5,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,6,O=C(O)CCC(=O)Nc1ccccc1Cl
+77,7,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,8,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,9,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,10,O=C(CCCc1ccccc1)NC(c1ccco1)P(=O)(O)O
+77,11,O=C(CCCc1ccccc1)NC(c1ccco1)P(=O)(O)O
+77,12,O=C(CCCc1ccccc1)NC(CO)C(=O)O
+77,13,O=C(CCCc1ccccc1)NC(CO)C(=O)O
+77,14,O=C(CCCc1ccccc1)NC(CO)C(=O)O
+77,15,O=C(CCCc1ccccc1)NC(CO)C(=O)O
+77,16,O=C(CCCc1ccccc1)NC(CO)C(=O)O
+77,17,COC(=O)CCCCC(=O)Nc1ccccc1O
+77,18,COC(=O)CCCCC(=O)Nc1ccccc1O
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+78,7,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,8,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,9,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,10,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,11,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,12,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,13,CC(C)(C)CNC(=O)c1ccco1
+78,14,CC1CCCCC1C(=O)NCC(C)(C)C
+78,15,CC1CCCCC1C(=O)NCC(C)(C)C
+78,16,CC1CCCCC1C(=O)NCC(C)(C)C
+78,17,CC1CCCCC1C(=O)NCC(C)(C)C
+78,18,CC(C)(C)CNC(=O)C1c2ccccc2CC1O
+78,19,CC(C)(C)CNC(=O)C1c2ccccc2CC1O
+78,20,CC(C)(C)CNC(=O)C1c2ccccc2CC1O
+79,0,S=C(SCCc1ccccc1)N1CCOCC1
+79,1,S=C(SCCc1ccccc1)N1CCOCC1
+79,2,S=C(SCCc1ccccc1)N1CCOCC1
+79,3,S=C(NCCc1ccccc1)SCc1ccccc1
+79,4,C=C(C)C=CCC(C)C
+79,5,C=C(C)C=CCC(C)C
+79,6,CC(C)(C)C=CC(=O)c1ccccc1
+79,7,CC(C)(C)N=CCC(=O)O
+79,8,CC(C)(C)N=CCC(=O)O
+79,9,CC(C)(C)N=CCC(=O)O
+79,10,CC(C)C=CCC(C)(C)OO
+79,11,CC(C)CC=CC(C)(C)O
+79,12,CC(C)CC=CC(C)(C)O
+79,13,CC(C)CC=CC(C)(C)O
+79,14,CC(C)(O)C=CCC(C)(C)c1ccccc1
+79,15,CCN(CC)CCCC(C)O
+79,16,CCN(CC)CCCC(C)O
+79,17,CCN(CC)CCCC(C)O
+79,18,CCN(CC)CCCC(C)(O)c1ccccc1
+79,19,CCCCC=CCC(=O)O
+79,20,CCCCC=CCC(=O)O
+80,0,O=C(O)c1cccc(NC(=O)c2ccccc2)c1
+80,1,O=C(O)c1cccc(NC(=O)c2ccccc2)c1
+80,2,O=C(O)c1cccc(NC(=O)c2ccccc2)c1
+80,3,O=C(O)c1cccc(NC(=O)c2ccccc2)c1
+80,4,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,5,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,6,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,7,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,8,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,9,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,10,O=C(O)C=Cc1ccccc1[N+](=O)[O-]
+80,11,O=C(C=Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+80,12,O=C(C=Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+80,13,O=C(C=Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+80,14,O=C(NCCc1ccccc1)NC(=O)Nc1ccccc1
+80,15,O=C(NCCc1ccccc1)NC(=O)Nc1ccccc1
+80,16,O=C(NCCc1ccccc1)NC(=O)Nc1ccccc1
+80,17,O=C(NCCc1ccccc1)NC(=O)Nc1ccccc1
+80,18,O=C(NCCc1ccccc1)NC(=O)Nc1ccccc1
+80,19,O=C(NCCc1ccccc1)NC(=O)Nc1ccccc1
+80,20,O=C(NCCc1ccccc1)NC(=O)Nc1c(F)cccc1F
+81,0,COc1ccccc1C(=O)Nc1nc(C)cc(O)n1
+81,1,COc1ccccc1CN(Cc1ccccc1)C(=O)c1ccccc1Cl
+81,2,COc1ccccc1CN(Cc1ccccc1)C(=O)c1ccccc1Cl
+81,3,COc1ccccc1CN(C)CC(=O)Nc1ccccc1Cl
+81,4,COc1ccccc1CN(C)CC(=O)Nc1ccccc1Cl
+81,5,COc1ccccc1CNC(=O)C(C)N1CCc2ccccc21
+81,6,COc1ccccc1CNC(=O)C(C)N1CCc2ccccc21
+81,7,COc1ccccc1CNC(=O)C(O)(c1ccccc1)c1ccccc1
+81,8,COc1ccccc1CNC(=O)C(O)(c1ccccc1)c1ccccc1
+81,9,COc1ccccc1CNC(=O)C(O)(c1ccccc1)c1ccccc1
+81,10,CCOC(=O)CNC(=O)c1cccc2cccc(OC)c12
+81,11,CCN(CC)CCNC(=O)c1ccccc1OC(C)=O
+81,12,CCN(CC)CCNC(=O)c1ccccc1OC(C)=O
+81,13,CCN(CC)CCNC(=O)c1ccccc1OC(C)=O
+81,14,CCN(CC)CCNC(=O)c1ccccc1OC(C)=O
+81,15,CCN(CC)CCNC(=O)c1ccccc1OC(C)=O
+81,16,CCN(CC)CCNC(=O)c1ccc2ccccc2c1O
+81,17,CCN(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1OC
+81,18,CCN(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1OC
+81,19,CCN(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1OC
+81,20,CCN(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1OC
+82,0,Clc1cccc(Cn2ccnc2)c1
+82,1,Clc1cccc(Cn2ccnc2)c1
+82,2,Clc1cccc(Cn2ccnc2)c1
+82,3,Clc1cccc(Cn2ccnc2)c1
+82,4,COc1cccc(CNC(C)=O)c1
+82,5,COc1cccc(CNC(C)=O)c1
+82,6,COc1cccc(CNC(=O)c2cccs2)c1
+82,7,COc1cccc(CNC(=O)c2cccs2)c1
+82,8,COc1cccc(CNC(=O)c2cccs2)c1
+82,9,COc1cccc(CNC(=O)c2cccs2)c1
+82,10,COc1cccc(CNC(=O)c2cccs2)c1
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+88,18,CCN(CC)CCCNC(=O)c1c(O)[nH]c2cc(C(=O)c3ccccc3)ccc2c1=O
+88,19,CCN(CC)CCCNC(=O)c1c[nH]c2cccc(Oc3ccccc3C)c2c1=O
+88,20,CCN(CC)CCCNC(=O)c1c[nH]c2cccc(Oc3ccccc3C)c2c1=O
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+91,2,O=P(O)(O)CCC(O)COc1ccc(F)cc1
+91,3,O=P(O)(O)CCC(O)COc1ccc(F)cc1
+91,4,O=P(O)(O)CC1(OCCCP(=O)(O)(O)(CCCOC2C3(CCCCC3)CCCC23CCCCC3)CCCOC2C3(CCCCC3)CCCC23CCCCC3)CCC2(CCCCC2)CC12CCCCC2
+91,5,O=P(O)(O)(CCCOC1CCC2(CCCCC2)CC1O)(CCCOC1C2(CCCCC2)CCCC12CCCCC2)CCCOC1C2(CCCCC2)CCCC12CCCCC2
+91,6,O=P(O)(O)CCCOC(CO)C(O)CO
+91,7,O=C(OCCCP(=O)(O)O)c1occc1[N+](=O)[O-]
+91,8,N=C(CCCO)NC(=O)c1occc1[N+](=O)[O-]
+91,9,N=C(CCCO)NC(=O)c1occc1[N+](=O)[O-]
+91,10,N=C(CCCO)NC(=O)c1occc1[N+](=O)[O-]
+91,11,N=C(CCCO)NC(=O)c1ccc(P(=O)(O)O)o1
+91,12,N=C(N)CCC(=O)OCC1OC(O)C(O)C(O)C1O
+91,13,N=C(N)CCC(=O)OCC1OC(O)C(O)C(O)C1O
+91,14,N=C(N)CCC(=O)OCC1OC(O)C(O)C(O)C1O
+91,15,CC1(C)C(O)CCC23CC24CCC2(C)C(OC(=O)CCCC(=N)N)CC(O)C2(C)C4CCC13
+91,16,CN(C)CCCCOC(=O)C1CC(O)C(O)C1c1ccccc1
+91,17,CN(C)CCCCOC(=O)C1CC(O)C(O)C1c1ccccc1
+91,18,CN(C)CCCCOC(=O)C1=CC(O)C(O)C(O)O1
+91,19,CN(C)CCCCOC(=O)C1=CC(O)C(O)C(O)O1
+91,20,CNC(=O)CCC(=O)OC1CC(O)C2(C)C(O)C(O)C(O)C(CO)C12C
+92,0,CCC(C)C(NC(=O)c1ccccc1-c1cccnc1)C(=O)O
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+92,6,CCC(C)CNC(=O)c1ccnc(-c2ccccc2C)n1
+92,7,CCC(C)CNC(=O)c1ccnc(-c2ccccc2C)n1
+92,8,CCC(C)CNC(=O)c1ccnc(-c2ccc3c(c2)OCO3)n1
+92,9,CCC(C)CNC(=O)c1ccnc(Nc2c(C)cc(C)cc2C)n1
+92,10,CCC(C)CNC(=O)c1ccnc(Nc2c(C)cc(C)cc2C)n1
+92,11,CCC(C)CNC(=O)c1ccnc(Nc2c(C)cc(C)cc2C)n1
+92,12,CCC(C)CNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1-c1ccccc1
+92,13,CCC(C)CNC(=O)Cn1nc(-c2ccccc2)ccc1=O
+92,14,CCC(C)CNC(=O)Cn1nc(-c2ccccc2)ccc1=O
+92,15,CCC(C)CNC(=O)Cn1nc(-c2ccccc2)ccc1=O
+92,16,CCC(C)CNC(=O)Cn1nc(-c2ccccc2)ccc1=O
+92,17,CCCC(C)NC(=O)Cn1nc(-c2ccccc2)c2sc(C)cc2c1=O
+92,18,CCCCN(CCCC)C(=O)Cn1nc2c(cc1=O)CC(C)CC2
+92,19,CCCCN(CCCC)C(=O)Cn1nc2c(cc1=O)CC(C)CC2
+92,20,CCCCN(CCCC)C(=O)Cn1nc2c(cc1=O)CC(C)CC2
+93,0,Cc1cc(C)c(C)c(NC(=S)NCc2ccco2)c1
+93,1,Cc1cc(C)c(C)c(NC(=S)NCc2ccco2)c1
+93,2,Cc1ccc(NC(=S)NCc2ccco2)c(C)c1
+93,3,Cc1cc(C)c(NC(=S)NCc2ccco2)c(C)c1
+93,4,Cc1cc(C)c(NC(=O)C=Cc2c(F)cccc2Cl)c(C)c1
+93,5,Cc1cc(C)c(NC(=O)C=Cc2c(F)cccc2Cl)c(C)c1
+93,6,Cc1cc(C)c(NC(=O)C=Cc2c(F)cccc2Cl)c(C)c1
+93,7,Cc1cc(C)c(CNC(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c1
+93,8,Cc1cc(C)c(CNC(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c1
+93,9,CCCCN(CCC#N)C(=O)Nc1c(C)cccc1C
+93,10,CCCCN(CCCC)C(=O)Nc1ccccc1F
+93,11,CCCCN(CCCC)C(=O)Nc1ccccc1F
+93,12,CCCCN(CCCC)C(=O)Nc1ccccc1F
+93,13,CCCCN(CCCC)C(=O)Nc1c(O)c(OC)c2occc2c1OC
+93,14,CCCCN(CCCC)C(=O)NC(C)c1ccccc1OC
+93,15,CCCCN(CCCC)C(=O)NC1c2ccccc2Oc2ccccc21
+93,16,CCCCN(CCCC)C(=O)NC1CC(C)(C)Oc2ccccc21
+93,17,CCCCN(CCCC)C(=O)NC1CC(O)C(O)C(CO)O1
+93,18,CCCCN(CCCC)C(=O)NC1CC(O)C(O)C(CO)O1
+93,19,CCCCN(CCCC)C(=O)NC1CC(O)C(O)C(CO)O1
+93,20,CCCCN(CCCC)C(=O)NC1CC(O)C(O)C(CO)O1
+94,0,O=C(COc1ccc(Cl)cc1)Nc1ccncc1
+94,1,O=C(COc1ccc(Cl)cc1)Nc1ccncc1
+94,2,O=C(COc1cccc(Cl)c1)NC1CCCCC1
+94,3,O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+94,4,O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)NC1CCCCC1
+94,5,O=C(COc1ccccc1F)NC1CCCCC1
+94,6,O=C(COc1ccccc1F)NC1CCCCC1
+94,7,O=C(COc1ccccc1F)NC1CCCCC1
+94,8,O=C(COc1ccccc1F)NC1CCCCC1
+94,9,O=C(COc1ccccc1F)NC1CCCCC1
+94,10,O=C(COc1ccccc1F)NC1CCCCC1
+94,11,O=C(COc1ccccc1F)NC1CCCCC1
+94,12,O=C(COc1ccccc1)NC1Cc2ccccc2C1
+94,13,O=C(COCc1ccccc1)Nc1ccccc1F
+94,14,O=C(COCc1ccccc1)Nc1ccccc1F
+94,15,O=C(COCc1ccccc1)Nc1ccccc1F
+94,16,COCC(=O)NCc1c(O)cccc1O
+94,17,COCCC(=O)Nc1ccccc1OC
+94,18,COCCCNC(=O)C1CCCO1
+94,19,COCCCNC(=O)C1CCCO1
+94,20,COCCCNC(=O)C1CCCO1
+95,0,NC(CCn1cccn1)c1ccccn1
+95,1,NC(CCn1cccn1)C(=O)O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..3610b7635270c51566d54649c1fc5156d80c2f6a
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_8.csv
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+34,12,CS(=O)(=O)CCC1(S(C)(=O)=O)CC1
+34,13,CS(=O)(=O)CCC1(S(C)(=O)=O)CC1
+34,14,CS(=O)(=O)CCC1(S(C)(=O)=O)CC1
+34,15,CS(=O)(=O)C1(CCS(N)(=O)=O)CC1
+34,16,CS(=O)(=O)C1(CCS(N)(=O)=O)CC1
+34,17,CS(=O)(=O)C(Cc1cccnc1)SS(N)(=O)=O
+34,18,CS(=O)(=O)C(Cc1cccnc1)SC(=S)N1CCOCC1
+34,19,CS(=O)(=O)C1(CSc2ccccn2)CC1
+34,20,CS(=O)(=O)c1nnc(C(F)(F)F)o1
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+35,2,CC(C)(C)c1ccc(CNC(=O)CCc2nnc(-c3ccccc3Oc3ccccc3)o2)cc1
+35,3,COc1ccc(CCC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1OC
+35,4,COc1ccc(CCC(=O)NCCCN2CCN(c3ccccc3Cl)CC2)cc1OC
+35,5,O=C(CCCN1CCN(Cc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)cc1
+35,6,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)c1ccc(-c2ccccc2)cc1
+35,7,O=C(CCCN1CCN(Cc2ccccc2Br)CC1)c1ccc(-c2ccccc2)cc1
+35,8,O=C(CCc1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1)NCc1ccccc1
+35,9,O=C(CCc1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1)NCc1ccccc1
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+35,11,O=C(Cc1ccccc1SCCN1CCOCC1)NCc1ccc(Cl)cc1
+35,12,O=C(Cc1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1)NCc1cccnc1
+35,13,O=C(Cc1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1)NCc1cccnc1
+35,14,O=C(Cc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NCc1cccnc1
+35,15,O=C(Cc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NCc1cccnc1
+35,16,O=C(C=Cc1ccccc1Sc1ccc(Cl)cc1)NCCc1ccccc1
+35,17,O=C(C=Cc1ccccc1Sc1ccc(Cl)cc1)NCc1ccccc1
+35,18,O=C(C=Cc1ccccc1Sc1ccc(Cl)cc1)NCc1ccccc1
+35,19,O=C(CSc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1
+35,20,O=C(CSc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1
+36,0,Cc1ccc(CCC(=O)NC2CC2)cc1
+36,1,Cc1ccc(CCC(=O)NC2CC2)cc1
+36,2,Cc1ccc(CCC(=O)NC2CC2)cc1
+36,3,Cc1ccc(CCC(=O)NC2CC2)cc1
+36,4,Cc1ccc(CCC(=O)NC2CC2)cc1
+36,5,NCCCCOc1ccc(Cl)cc1
+36,6,NCCCCOc1ccc(Cl)cc1
+36,7,NCCCCOc1ccc(Cl)cc1
+36,8,NCCCCOc1ccc(Cl)cc1
+36,9,Fc1ccc(CCOc2c(Cl)cc(Cl)c(Cl)c2Cl)cc1
+36,10,Fc1ccc(CCOc2c(Cl)cc(Cl)c(Cl)c2Cl)cc1
+36,11,Fc1ccc(CCOc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
+36,12,Fc1ccc(C=Cc2ccco2)cc1
+36,13,Fc1ccc(C=Cc2ccco2)cc1
+36,14,Fc1ccc(C=Cc2ccco2)cc1
+36,15,Fc1ccc(C=Cc2ccco2)cc1
+36,16,Fc1ccc(C=Cc2cccnc2)cc1
+36,17,Fc1ccc(COc2cccnc2)cc1
+36,18,Fc1ccc(COc2cccnc2)cc1
+36,19,Fc1ccc(CCl)cc1Cl
+36,20,Fc1ccc(CCl)cc1Cl
+37,0,CC(C)(C)c1ccc(C(C#N)n2ccnc2)cc1
+37,1,CC(C)(C)c1ccc(C(C#N)n2ccnc2)cc1
+37,2,CC(C)(C)c1ccc(C(C)(C)C)cc1
+37,3,O=C(CCc1ccccc1)Nc1ccc(C(F)(F)F)nc1
+37,4,O=C(CCc1ccccc1)Nc1ccc(Cl)nc1
+37,5,O=C(Cc1ccc(Cl)cc1)NCc1cccnc1
+37,6,O=C(Cc1ccc(Cl)cc1)NCc1cccnc1
+37,7,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
+37,8,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
+37,9,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
+37,10,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
+37,11,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
+37,12,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
+37,13,O=C(Cc1ccc(Cl)cc1)N1CCNCC1
+37,14,O=C(Cc1ccc(Cl)cc1)n1ccnc1
+37,15,O=C(Cc1ccc(Cl)cc1)n1ccnc1
+37,16,O=C(Cc1ccc(Cl)cc1)n1ccnc1
+37,17,O=C(c1ccc(Cl)cc1)c1c[nH]cn1
+37,18,O=C(c1ccc(Cl)cc1)c1c[nH]cn1
+37,19,O=C(c1ccc(Cl)cc1)c1cccnc1
+37,20,O=C(c1ccc(Cl)cc1)c1cccnc1
+38,0,CC(C)(C)NCC(O)COc1c(C=O)c(-c2ccccc2)c(O)c(O)c1Cc1ccccc1
+38,1,CC(C)(C)NCC(O)COc1c(F)ccc(F)c1C=O
+38,2,CC(C)(C)NCC(O)COc1c(F)ccc(F)c1C=O
+38,3,COc1cc(C=CC(=O)O)ccc1OCc1ccccc1
+38,4,COc1c(C)c(O)cc(CCN(C)C)c1C
+38,5,COc1c(C)c(O)c(C)c(CCN(C)C)c1OC
+38,6,COc1c(C)c(O)c(OC)c(CCN(C)C)c1C
+38,7,COc1c(O)c(C)c(OC)c(OC)c1CCN
+38,8,COc1c(O)c(C)c(OC)c(OC)c1CCN
+38,9,COc1c(C)c(O)c(C)c(C=NO)c1C
+38,10,COc1c(C)c(C(=O)NCc2cccnc2)c2ccccc2c1O
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+38,12,O=C(NCc1ccco1)c1c(S)cccc1Cl
+38,13,O=C(NCc1ccco1)c1ccccc1Cl
+38,14,O=C(NCc1c(Cl)cccc1Cl)C1COCCO1
+38,15,O=C(NCc1c(Cl)cccc1Cl)C1COCCO1
+38,16,O=C(NCc1c(Cl)cccc1Cl)c1c[nH]cn1
+38,17,O=C(NN=Cc1ccccc1Cl)c1cccnc1
+38,18,O=C(NN=Cc1ccccn1)c1ccccc1Cl
+38,19,O=C(NN=Cc1ccccn1)c1ccccc1Cl
+38,20,O=C(NN=Cc1ccccn1)c1ccccc1Cl
+39,0,CCCCCN(Cc1ccc(O)cc1)C(C)C
+39,1,CCCCCN(Cc1ccc(O)cc1)C(C)C
+39,2,CCCCCN(Cc1ccc(O)cc1)C(C)=O
+39,3,C=CCNC(c1ccc(OC)cc1)C(F)(F)F
+39,4,C=CCNC(c1ccc(OC)cc1)C(F)(F)F
+39,5,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+39,6,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,7,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,8,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,9,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,10,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,11,C=CCNC1(c2ccc(Cl)cc2)CCC1
+39,12,C=CCNC1(c2ccc(Cl)cc2)CCC1
+39,13,C=CCNC1(c2ccc(Cl)cc2)CCC1
+39,14,COc1cccc(CN(C)C)c1
+39,15,COc1cccc(CN(C)C)c1
+39,16,COc1cccc(C(N)C(F)(F)F)c1
+39,17,COc1cccc(C(N)=O)c1
+39,18,O=Cc1ccc(Cl)cc1
+39,19,O=Cc1ccc(Cl)cc1
+39,20,O=Cc1ccc(Cl)cc1
+40,0,CCCCC(NCc1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1
+40,1,CCCCC(Nc1ccccc1)(c1ccccc1)c1ccc(O)cc1
+40,2,CC(C)(C)NCc1ccc(Oc2ccccc2)cc1
+40,3,CC(C)(C)Nc1cccc2ccccc12
+40,4,CC(C)(C)Nc1cccc2ccccc12
+40,5,CC(C)(C)Nc1cccc2ccccc12
+40,6,CC(C)(C)Nc1cccc2ccccc12
+40,7,CC(C)(C)Nc1ccc(S(N)(=O)=O)cc1
+40,8,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,9,C=CC(=O)Nc1ccc(SC)cc1
+40,10,COc1c(Br)c(C=NNc2ccccc2)c(OC)c(OC)c1OC
+40,11,COc1c(Br)c(C=NNc2ccccc2)c(OC)c(OC)c1OC
+40,12,S=C(NCc1ccccc1)NN=C1CCCCCC1
+40,13,S=C(NCc1ccccc1)Sc1ccccc1
+40,14,S=C(Nc1ccccc1)SCc1ccccc1
+40,15,S=C(Nc1ccccc1)SCc1ccccc1
+40,16,S=C(Nc1ccccc1)SCc1ccccc1
+40,17,S=C(Nc1ccccc1)SCc1ccccc1
+40,18,S=C(Nc1ccccc1)SCc1ccccc1
+40,19,O=C(NN=Cc1ccccc1)c1ccccc1
+40,20,O=C(NN=C1CCCCCC1)c1ccccc1
+41,0,CN(CCc1ccccc1)c1cc(C(F)(F)F)nc2ccnn12
+41,1,CN(Cc1ccc(F)c(C(F)(F)F)c1)Cc1nccs1
+41,2,CN(Cc1ccc(F)c(Cl)c1)Cc1nccs1
+41,3,O=C(C1CC1)n1nc(-c2ccccc2)cc1-c1ccccc1
+41,4,O=C(c1cccnc1)N(Cc1ccc(F)cc1)Cc1ccco1
+41,5,O=C(c1cccnc1)N(Cc1ccc(Cl)cc1)Cc1ccco1
+41,6,O=C(c1cccnc1)N(Cc1ccc(Cl)cc1)Cc1ccco1
+41,7,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,8,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+41,10,O=C(NN=Cc1ccccn1)c1ccc(Cl)cc1
+41,11,O=C(NN=Cc1ccccn1)c1ccc(Cl)cc1
+41,12,O=C(NN=Cc1ccccn1)c1ccc(Cl)cc1
+41,13,O=C(NN=Cc1ccccn1)c1ccc(Cl)cc1
+41,14,CSC(=S)Nc1ccc(C)cn1
+41,15,CSC(=S)Nc1ccc(C)cn1
+41,16,CS(=O)(=O)c1ccc([N+](=O)[O-])nc1
+41,17,CS(=O)(=O)c1ccc([N+](=O)[O-])nc1
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+42,1,CC(C=CC1(O)C(C)CCCC1(C)C)=CC(=O)O
+42,2,Fc1ccc(CNC(=S)NCc2ccco2)cc1
+42,3,S=C(NCc1ccc(Cl)cc1)NCc1ccco1
+42,4,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,5,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,6,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1cccnc1
+42,7,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,8,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,9,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,10,CN(Cc1ccco1)C(c1ccc(Cl)cc1)c1cccnc1
+42,11,CN(Cc1ccco1)C(=O)c1cccnc1
+42,12,CN(Cc1ccco1)C(=O)c1cccnc1
+42,13,O=[N+]([O-])CSC(=S)Nc1cccnc1
+42,14,O=[N+]([O-])CSC(=S)Nc1cccnc1
+42,15,O=[N+]([O-])CSC(=S)Nc1cccnc1
+42,16,O=[N+]([O-])CSC(=S)Nc1cccnc1
+42,17,O=[N+]([O-])CSC(=S)Nc1cccnc1
+42,18,O=[N+]([O-])CSC(=S)Nc1cccnc1
+42,19,O=[N+]([O-])CSC(=S)Nc1cccnc1
+42,20,O=[N+]([O-])c1cccnc1Cl
+43,0,CN(C)CCC(O)c1ccccc1
+43,1,CN(C)CC(O)c1ccccc1
+43,2,CN(C)CC(O)c1ccccc1
+43,3,O=C(NCc1ccccc1)C(O)c1ccccc1
+43,4,O=C(NCc1ccccc1)C(F)(F)F
+43,5,O=C(NCc1ccccc1)C(F)(F)F
+43,6,O=C(NCc1ccccc1)C(F)(F)F
+43,7,O=C(NCc1ccccc1)C(F)(F)F
+43,8,O=C(NCc1ccccc1)C(F)(F)F
+43,9,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,10,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,11,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,12,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,13,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,14,O=C(NC(c1ccccc1)c1ccccc1)Oc1ccccc1
+43,15,O=C(NC(c1ccccc1)c1ccccc1)Oc1cccnc1
+43,16,O=C(NC(c1ccccc1)c1ccccc1)Oc1cccnc1
+43,17,O=C(NC(c1ccccc1)c1ccccc1)Oc1cccnc1
+43,18,O=C(Nc1ccccc1)c1cccnc1
+43,19,O=C(Nc1ccccc1)c1cccnc1
+43,20,O=C(Nc1ccccc1)c1cccnc1
+44,0,O=C(O)CCC(=O)c1ccccc1
+44,1,O=C(O)CCC(=O)c1ccccc1
+44,2,O=C(O)CCC(=O)c1ccccc1
+44,3,O=C(O)CCC(=O)c1ccccc1
+44,4,O=C(O)CCC(=O)Nc1ccccc1
+44,5,O=C(O)CCC(=O)Nc1ccccc1
+44,6,O=C(O)CCC(=O)Nc1ccccc1
+44,7,O=C(O)CCC(=O)Nc1ccccc1
+44,8,O=C(O)CCC(=O)Nc1ccccc1
+44,9,O=C(O)CCSc1ccccc1
+44,10,O=C(O)CCSc1ccccc1
+44,11,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,12,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,13,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,14,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,15,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,16,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,17,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,18,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,19,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,20,O=S(=O)(NCc1ccccc1)c1ccccc1
+45,0,CC(C)CCCN(CCc1ccccc1)Cc1ccc(CN2CCOCC2)o1
+45,1,O=C(CCCc1ccccc1)NCCn1cc(Br)cn1
+45,2,O=C(CCc1ccccc1)NCCNc1ccnc2cccc(Cl)c12
+45,3,O=C(CCc1ccccc1)NCCn1cc(C2CC2)cn1
+45,4,O=C(CCc1ccccc1)NCCn1cc(C2CC2)cn1
+45,5,O=C(CCc1ccccc1)NCCn1cc(Br)cn1
+45,6,O=C(CCc1ccco1)NCCn1cccn1
+45,7,O=C(CCc1ccco1)NCCn1cccn1
+45,8,O=C(Cc1ccccc1)NCCn1cc(-c2cccnc2)cn1
+45,9,O=C(Cc1ccccc1Cl)NCCn1cccn1
+45,10,O=C(Cc1ccccc1Cl)NCCn1cccn1
+45,11,O=C(Cc1ccccc1Cl)NCCn1cccn1
+45,12,O=C(Cc1ccccc1Cl)NCCn1cccn1
+45,13,O=C(C=Cc1ccco1)NCc1c(Cl)cccc1Cl
+45,14,O=C(C=Cc1ccco1)NCc1c(Cl)cccc1Cl
+45,15,O=C(C=Cc1ccco1)NCc1c(Cl)cccc1Cl
+45,16,O=C(C=Cc1ccco1)NCc1cccnc1
+45,17,O=C(C=Cc1ccccc1Cl)Nc1cccnc1
+45,18,O=C(C=Cc1ccccc1Cl)Nc1cccnc1
+45,19,O=S(=O)(Cc1ccccc1Cl)Nc1cccnc1
+45,20,O=S(=O)(Cc1ccccc1Cl)Nc1cccnc1
+46,0,CCC(C)C(CN(O)C=O)C(=O)NCc1ccc(F)cc1
+46,1,CCC(C)C(CN(O)C=O)C(=O)NCc1ccc(F)cc1
+46,2,CCC(C)C(CN(O)C=O)C(=O)NCc1ccc(F)cc1
+46,3,CCC(C)C(CN(O)C=O)C(=O)NC(C)c1ccccc1
+46,4,CCC(C)C(CN(O)C=O)C(=O)Nc1ccc(C)cc1
+46,5,CCC(C)C(CN(O)C=O)C(=O)Nc1ccc(F)cc1
+46,6,CC(C)CC(NC(=O)c1ccc(F)cc1)C(=O)O
+46,7,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O
+46,8,CC(C)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F
+46,9,CC(C)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F
+46,10,CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C
+46,11,CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(N)=O
+46,12,CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(F)(F)F
+46,13,CC(C)C(NC(=O)c1ccccn1)C(F)(F)F
+46,14,CC(C)C(NC(=O)c1ccccn1)C(F)(F)F
+46,15,CC(C)C(NC(=O)c1ccccn1)C(F)(F)F
+46,16,CC(C)C(NC(=O)c1ccccn1)C(F)(F)F
+46,17,CC(C)C(NC(=O)c1ccccn1)C(F)(F)F
+46,18,CC(C)C(NC(=O)c1ccccn1)C(F)(F)F
+46,19,CC(C)C(NC(=O)c1ccccn1)C(F)(F)F
+46,20,COC(=O)c1cccc(Cl)c1
+47,0,CC(C)CC(CCC(N)=O)(Sc1ccccc1F)c1cccc(F)c1
+47,1,CC(C)(CC(CCC(N)=O)S(=O)(=O)Cc1ccccc1F)c1cccc(F)c1
+47,2,CC(C)CC(CC(C)C)NS(=O)(=O)c1ccccc1F
+47,3,CN(C)CCCC(C)(C)Sc1ccccc1C(F)(F)F
+47,4,CN(C)CCCC(C)(C)Sc1ccccc1F
+47,5,CN(C)CCC(Cc1ccccc1)(Sc1ccccc1F)C(F)(F)F
+47,6,CC(=O)SC(CCN(C)C)Cc1ccccc1F
+47,7,CC(=O)SC(CCN(C)C)Cc1ccccc1F
+47,8,CN(C)CCC(CSc1ccccc1F)c1c(Cl)cc(Cl)c(Cl)c1Cl
+47,9,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)cc(Cl)c1Cl
+47,10,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)cc(Cl)c1Cl
+47,11,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+47,12,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+47,13,CN(C)CCC(c1c[nH]cn1)c1ccccc1F
+47,14,CN(C)CC(CSc1ccccc1Cl)C(F)(F)F
+47,15,O=P(O)(O)C(Cc1ccccc1Cl)SCC(F)(F)F
+47,16,O=P(O)(O)C(Cc1ccccc1Cl)Sc1ccccn1
+47,17,O=P(O)(O)C(Cc1ccccc1Cl)S(=O)(=O)c1c(Cl)cccc1Cl
+47,18,O=P(O)(O)C(Cc1ccccc1Cl)S(=O)(=O)c1c(Cl)cccc1Cl
+47,19,O=P(O)(O)C(Cc1ccccc1Cl)S(=O)(=O)c1c(Cl)cccc1Cl
+47,20,CS(=O)(=O)CC(c1ccccc1Cl)S(N)(=O)=O
+48,0,CCCCCCCCNC(C)C
+48,1,CCCCCCCC(N)P(=O)(O)O
+48,2,CCCCCCCC(N)[PH](=O)O
+48,3,CCCCCCC(C)C
+48,4,OCCCC(c1ccccc1)N1CCOCC1
+48,5,OCCCC(c1ccccc1)N1CCOCC1
+48,6,OCCCC(c1ccccc1)N1CCOCC1
+48,7,OCCCC(c1ccccc1)N1CCOCC1
+48,8,OCCCC(c1ccccc1)N1CCOCC1
+48,9,OCCCC(c1ccccc1)N1CCOCC1
+48,10,OCCC(c1ccccc1)c1ccccc1
+48,11,OCCC(c1ccccc1)N1CCOCC1
+48,12,OCCC(c1ccccc1)N1CCOCC1
+48,13,OCCC(c1ccccc1)N1CCOCC1
+48,14,OCCC(c1ccccc1)N1CCOCC1
+48,15,O=C(Cc1ccccc1Cl)Nc1cccnc1
+48,16,O=C(Cc1ccccc1Cl)Nc1cccnc1
+48,17,O=C(Cc1ccccc1Cl)Nc1cccnc1
+48,18,O=C(Cc1ccccc1Cl)Nc1cccnc1
+48,19,O=C(NCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+48,20,O=C(NCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+49,0,CC(C)C(NCCCO)c1ccc(C=Cc2ccnc(Nc3ccc(OCc4ccccc4)cc3)n2)cc1
+49,1,CC(C)N(CCCNC(=O)c1ccc(O)c(O)c1)CCCNc1ccnc2cc(Cl)ccc12
+49,2,CC(C)N(CCCNC(=O)c1ccc(O)cc1O)CCCNc1ccnc2cc(Cl)ccc12
+49,3,CC(C)N(CCCNC(=O)c1ccc(O)cc1O)CCCNc1ccnc2cc(Cl)ccc12
+49,4,CC(C)N(CCCNC(=O)c1ccc(O)cc1O)CCCNc1ccnc2cc(Cl)ccc12
+49,5,COC(=O)C(CCNc1cccc2ccccc12)NCc1ccc(OC)c(OC)c1
+49,6,COC(=O)C(Cc1ccccc1)NCCNc1cc(-c2ccc(OC)cc2)nc(-c2ccc(Cl)cc2)n1
+49,7,CN(C)CCN(CCCO)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
+49,8,CN(C)CCN(CCCO)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
+49,9,CN(C)CCN(CCCO)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+49,10,CN(C)CCN(CCCO)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+49,11,CN(C)CCN(CCCO)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+49,12,CN(C)CCN(CCCO)Cc1ccc(Nc2ccccn2)cc1
+49,13,CN(C)CCN(CCCn1ccnc1)Cc1ccc(Br)cc1
+49,14,CN(C)CCN(Cc1ccc(Cl)cc1)Cc1csc(-c2ccccc2)n1
+49,15,O=C(NO)c1cnc(NCCc2ccc(Cl)cc2)nc1
+49,16,O=C(NO)c1cnc(NCc2ccc(Cl)cc2Cl)nc1
+49,17,O=C(NO)c1cnc(NCc2ccc(Cl)cc2)nc1
+49,18,O=C(NO)c1cnc(NCc2ccc(Cl)cc2)nc1
+49,19,O=C(NO)c1cnc(NCc2ccc(Cl)cc2)nc1
+49,20,O=C(NN=CC=Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
+50,0,NCCCNC(c1ccccc1)c1ccco1
+50,1,NCCCNC(c1ccccc1)c1ccco1
+50,2,NCCCNC(c1ccccc1)c1ccco1
+50,3,CNC(C)COC(C)C
+50,4,CNC(C)COC(C)C
+50,5,CNC(C)C(O)c1ccco1
+50,6,CNC(C)C(O)c1cccnc1
+50,7,CNC(C)C(O)c1cccnc1
+50,8,CNC(C)C(O)c1cccnc1
+50,9,CNC(C)C(O)c1cccnc1
+50,10,CNC(C)C(O)c1cccnc1
+50,11,CNC(C)C(O)c1cccnc1
+50,12,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,13,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,14,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,15,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,16,O=C(Nc1cccnc1)C(Cl)Cl
+50,17,CSCC1(N)CC1
+50,18,CSCC1(N)CC1
+50,19,CSCC1(N)CC1
+50,20,CSCC1(N)CC1
+51,0,NCC(CN)CO
+51,1,NCC(CO)C(N)=O
+51,2,NCC(CO)C(N)=O
+51,3,NCC(CO)n1ccnc1
+51,4,NC(CNC(c1ccccc1)c1ccccc1)C(=O)O
+51,5,NC(CNC(c1ccccc1)c1ccccn1)P(=O)(O)O
+51,6,NC(CNC(c1ccccc1)c1ccccn1)P(=O)(O)O
+51,7,NC(CNC(c1ccccc1)c1ccccn1)P(=O)(O)O
+51,8,NC(Cn1ccnc1)C(O)c1ccccc1
+51,9,NC(Cn1ccnc1)C(O)c1ccccc1
+51,10,NC(Cn1ccnc1)C(O)c1ccccc1
+51,11,NC(Cn1ccnc1)C(O)c1ccccc1
+51,12,NC(Cn1ccnc1)C(F)(F)F
+51,13,NC(Cn1ccnc1)C(Cl)Cl
+51,14,NC(Cn1ccnc1)C(Cl)Cl
+51,15,NC(Cn1ccnc1)C(Cl)Cl
+51,16,N=C(Nc1ccccn1)C(F)(F)F
+51,17,N=C(Nc1ccccn1)C(Cl)(Cl)Cl
+51,18,N=C(Nc1ccccn1)C(Cl)(Cl)Cl
+51,19,N=C(Nc1ccccn1)SC(Cl)Cl
+51,20,N=C(Nc1ccccn1)SC(Cl)Cl
+52,0,CCCCCCCCCCCCCCCC(=O)NCc1ccccc1O
+52,1,CCCCCCCCCCCCCCCC(=O)NCc1ccccc1O
+52,2,CCCCCCCCCCCCCCC(=O)Nc1ccccc1O
+52,3,CCCCCCCCCCCCCC(=O)Nc1ccccc1O
+52,4,O=C(CCCCCC(=O)Nc1ccccc1F)NO
+52,5,O=C(CCCCCC(=O)Nc1ccccc1F)NO
+52,6,O=C(CCCCCN1C(=O)CNc2ccccc21)Nc1ccccc1F
+52,7,O=C(CCCCCN1C(=O)CNc2ccccc21)Nc1ccccc1F
+52,8,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1ccccc1F
+52,9,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl
+52,10,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1ccccc1
+52,11,O=C(CCCc1ccccc1[N+](=O)[O-])NCc1ccncc1
+52,12,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl
+52,13,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,14,O=C(CCc1ccccc1[N+](=O)[O-])NCc1ccncc1
+52,15,O=C(CCc1ccccc1[N+](=O)[O-])NCc1ccncc1
+52,16,O=C(CCc1ccccc1[N+](=O)[O-])NCc1ccncc1
+52,17,O=C(CCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,18,O=C(CCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,19,O=C(CCc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
+52,20,O=C(CCc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+53,0,CN(C)C(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1
+53,1,CN(C)C(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1
+53,2,CN(C)C(=O)c1ccc(NC(=O)c2ccco2)cc1
+53,3,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(F)cc2)c1
+53,4,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,5,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,6,NS(=O)(=O)c1cccc(NC(=O)c2ccc(O)nc2)c1
+53,7,NS(=O)(=O)c1cccc(NC(=O)c2cccnc2O)c1
+53,8,NS(=O)(=O)c1cccc(NC(=O)c2cccnc2O)c1
+53,9,NS(=O)(=O)c1cccc(NC(=O)c2cccnc2O)c1
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+53,12,NS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1
+53,13,NS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1
+53,14,NS(=O)(=O)c1cccc(NC(=O)C(Cl)Cl)c1
+53,15,CS(=O)(=O)c1cccc(NC(=O)C(Cl)Cl)c1
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+53,17,CS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1
+53,18,CS(=O)(=O)c1cccc(NS(=O)(=O)C(Cl)Cl)c1
+53,19,CS(=O)(=O)c1cccc(NS(=O)(=O)C(Cl)Cl)c1
+53,20,CS(=O)(=O)c1cccc(NS(=O)(=O)C(Cl)Cl)c1
+54,0,CC(C)c1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1
+54,1,CC(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
+54,2,CC(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
+54,3,FC(F)(F)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+54,4,FC(F)(F)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+54,5,FC(F)(F)c1ccc(NC(S)=Nc2ccc(Br)cn2)cc1
+54,6,FC(F)(F)c1ccc(NC(S)=Nc2ccc(Br)cn2)cc1
+54,7,O=[N+]([O-])c1ccc(C(O)(Cn2ccnc2)c2ccc(Cl)c(Cl)c2)cc1
+54,8,O=[N+]([O-])c1ccc(C(O)(Cn2ccnc2)c2ccc(Cl)c(Cl)c2)cc1
+54,9,O=[N+]([O-])c1ccc(C2(O)CCN(c3ccccn3)CC2)cc1
+54,10,O=[N+]([O-])c1ccc(C2(O)CCN(c3ccccn3)CC2)cc1
+54,11,O=[N+]([O-])c1ccc(C2(O)CCN(c3ccccn3)CC2)cc1
+54,12,O=[N+]([O-])c1ccc(Oc2cccc([N+](=O)[O-])c2)nc1
+54,13,O=[N+]([O-])c1ccc(Oc2cccc([N+](=O)[O-])c2)nc1
+54,14,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1
+54,15,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1
+54,16,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1
+54,17,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1
+54,18,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1
+54,19,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccn2)c1
+54,20,CSc1ccc(S(=O)(=O)Nc2ccccn2)cc1
+55,0,CCCC(CCC)n1cnc2c1N=CN=C(c1ccccc1)C2c1ccc(C(F)(F)F)cc1
+55,1,CCCC1(Cc2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)SC2C(C(C)O)C(CO)N2C1C(=O)O
+55,2,CCCC1(Cc2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)SC2C(NC(C)=O)C(=O)N2C1C(=O)O
+55,3,CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccc(C(F)(F)F)cc1
+55,4,CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccc(C(F)(F)F)cc1
+55,5,CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1ccc(C(F)(F)F)cc1
+55,6,CCOC(=O)C1=C(C)N=c2sc(=Cc3cccnc3)c(=O)n2C1c1ccc(C(F)(F)F)cc1
+55,7,CCOC(=O)C1=C(C)N=C2Sc3cnccc3N2C1c1ccc(C(F)(F)F)cc1
+55,8,CCOC(=O)C1=C(C)N=c2sc(=Cc3cccnc3)c(=O)n2C1c1ccc(C)cc1
+55,9,COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
+55,10,COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
+55,11,COc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c1
+55,12,COc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c1
+55,13,COc1cccc(C(C)=NNc2cccc(C)n2)c1
+55,14,COc1cccc(C(C)=NNc2cccc(C)n2)c1
+55,15,COc1cccc(C(C)=NNc2cccc(C)n2)c1
+55,16,COc1cccc(C(C)=NNc2ccc([N+](=O)[O-])cn2)c1
+55,17,COc1ccccc1C(C)=NNc1ccc([N+](=O)[O-])cn1
+55,18,COc1ccccc1-c1c(-c2cccc(Cl)c2)nc2sccn12
+55,19,COc1cccc(Cl)c1-c1nc2ccc(C)cc2[nH]1
+55,20,O=C(c1nc2sccn2c1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
+56,0,CC(CCC(C)(C)OO)NCc1ccc(C#N)cc1
+56,1,CC(C)(C)C(CCN)NC(=O)c1ccc(-c2nn[nH]n2)cc1
+56,2,CC(C)(C)C(CCN)NC(=O)c1ccc(-c2nn[nH]n2)cc1
+56,3,CC(C)(C)C(CCN)NC(=O)c1ccc(-c2nn[nH]n2)cc1
+56,4,CC(C)(C)C(Cc1ccccc1)NC(=O)c1nnc(-c2ccccc2)o1
+56,5,CC(C)(C)C(Cc1ccccc1)NC(=O)c1nn[nH]n1
+56,6,CC(C)(C)C(Cc1ccccc1)NC(=O)c1cccnc1
+56,7,CC(C)(C)C(Cc1ccccc1)NC(=O)c1cccnc1
+56,8,CC(C)(C)C(Cc1ccccc1)NC(=O)c1cccnc1
+56,9,COC(=O)CC(Cc1ccccc1)NC(C)=O
+56,10,COC(=O)CC(c1ccccc1)n1cnc(C)c1
+56,11,COC(=O)CC(c1ccccc1)n1cnc(C)c1
+56,12,COC(=O)CC(c1ccccc1)n1ccnc1
+56,13,O=C(Cc1ccccc1)Nc1nnc(-c2cccnc2)o1
+56,14,O=C(Cc1ccccc1)Nc1nnc(-c2cccnc2)o1
+56,15,O=C(Cc1ccccc1)Nc1nnc(-c2cccnc2)o1
+56,16,O=C(Cc1ccccc1)Nc1nnc(-c2cccnc2)o1
+56,17,O=C(Cc1ccccc1)Nc1nnc(-c2cccnc2)o1
+56,18,O=C(Cc1ccccc1)Nc1nnc(-c2cccnc2)o1
+56,19,O=C(CSc1ccccc1)NCc1cccnc1
+56,20,O=C(CSc1ccccc1)NCc1cccnc1
+57,0,O=C(CCc1ccc(F)cc1)c1ccc(O)cc1
+57,1,O=C(CCc1ccc(F)cc1)c1ccc(O)cc1
+57,2,O=C(CCc1ccc(F)cc1)c1ccc(O)cc1
+57,3,O=C(CCc1ccc(F)cc1)c1ccc(O)cc1
+57,4,O=C(CCc1ccc(F)cc1)c1ccc(O)cc1
+57,5,O=C(CCc1ccc(F)cc1)c1ccc(O)cc1
+57,6,O=C(CCc1cccc(F)c1)c1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,9,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,10,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,11,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,12,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,13,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,14,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+57,15,O=S(=O)(Cc1cccc(Cl)c1)c1ccccn1
+57,16,O=S(=O)(Cc1cccc(Cl)c1)c1ccccn1
+57,17,O=S(=O)(Cc1cccc(Cl)c1)c1ccccn1
+57,18,O=S(=O)(Cc1cccc(Cl)c1)c1ccccn1
+57,19,O=S(=O)(Cc1cccc(Cl)c1)c1ccccn1
+57,20,O=S(=O)(Cc1cccc(Cl)c1)c1ccccn1
+58,0,O=C(C=Cc1ccccc1)c1ccccc1O
+58,1,O=C(C=Cc1ccccc1)c1ccccc1O
+58,2,O=C(NCCc1ccccc1)c1c(O)c(O)c(O)c(O)c1O
+58,3,O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,4,O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,5,O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,6,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,7,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,8,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,9,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,10,O=C(NCc1ccccc1[N+](=O)[O-])c1ccco1
+58,11,O=[N+]([O-])c1ccccc1CNS(=O)(=O)c1ccccc1
+58,12,O=[N+]([O-])c1ccccc1CNS(=O)(=O)c1ccccc1
+58,13,O=S(=O)(NCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+58,14,O=S(=O)(Nc1c(Cl)cccc1Cl)c1ccccc1
+58,15,O=S(=O)(Nc1c(Cl)cccc1Cl)c1ccccc1
+58,16,O=S(=O)(Nc1c(Cl)cccc1Cl)c1ccccc1
+58,17,O=S(=O)(NO)c1ccccc1
+58,18,O=S(=O)(NO)c1ccccc1
+58,19,O=S(=O)(NO)c1ccccc1
+58,20,O=S(=O)(NNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+59,0,COC(=O)CCNc1ccccc1OC
+59,1,COC(=O)CCNc1c(OC)c(OC)c(OC)c(OC)c1OC
+59,2,COC(=O)CNC(c1ccccc1)c1ccccc1
+59,3,COC(=O)CNC(c1ccccc1)c1ccccc1
+59,4,O=C(NCc1ccccc1)c1c(O)cccc1O
+59,5,O=C(NCc1c(F)c(Cl)c(Cl)c(Cl)c1F)c1ccccc1
+59,6,O=C(NCc1c(F)c(Cl)c(Cl)c(Cl)c1F)c1ccccc1
+59,7,O=C(NCc1c(Cl)cccc1Cl)C(F)(F)F
+59,8,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,9,O=C(Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
+59,10,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1ccnc1
+59,11,O=C(Nc1ccccc1Cl)C(F)(F)F
+59,12,O=C(Nc1ccccc1Cl)C(F)(F)F
+59,13,O=C(Nc1ccccc1Cl)C(Cl)Cl
+59,14,O=C(Nc1ccccc1Cl)c1ccccn1
+59,15,O=C(Nc1ccccc1Cl)c1ccccn1
+59,16,O=C(Nc1ccccc1Cl)c1ccccn1
+59,17,O=C(Nc1ccccc1Cl)c1ccccn1
+59,18,O=C(Nc1ccccc1Cl)c1ccccn1
+59,19,O=C(Nc1ccccc1Cl)c1ccccn1
+59,20,O=C(Nc1ccccc1Cl)c1ccccn1
+60,0,CCCCCCCCCCCCCCCCP(=O)(O)O
+60,1,CCCCCCCCCCCCCCCC(=O)OCC
+60,2,CCCCCCCCCCCCCCCC(=O)OCC
+60,3,CCCCCCCCCCCCCCCC(=O)OC
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+62,15,O=C(NN=Cc1ccccc1F)c1cccnc1
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+66,20,O=C1Nc2ccccc2C1=Cc1ccccc1Cl
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+68,7,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
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+69,0,CCC(C)NCCCn1nc(-c2ccc(OC)cc2)oc1=O
+69,1,CCN(CC)CCCNc1c(NCc2ccc(C)cc2)c(=O)c1=O
+69,2,CCN(CC)CCNC(=O)CC1C=CC(n2ccnc2)C(c2ccc(Cl)cc2)O1
+69,3,CCN(CC)CCNC(=O)CC1C=Cc2ccccc2O1
+69,4,CCN(CC)CCNC(=O)c1ccc(-c2nc3ccccc3s2)cc1
+69,5,CCN(CC)CCn1nc(-c2ccc(Br)cc2)oc1=O
+69,6,CCN(CC)CCn1nc(-c2ccc(Br)cc2)oc1=O
+69,7,CCN(CC)CCn1nc(-c2ccc(Br)cc2)oc1=O
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+69,9,CC(C)NCc1cn(Cc2ccc(Cl)cc2)nn1
+69,10,CC(C)NCc1cn(Cc2ccc(Cl)cc2)nn1
+69,11,CC(C)NCC(=O)Nc1ccc(Cl)c(Cl)c1
+69,12,CC(C)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)o1
+69,13,COc1cc(NC(=O)CCN2CCCC2)c(Cl)cc1Cl
+69,14,COc1cc(NC(=O)CCN2CCCC2)c(Cl)cc1Cl
+69,15,COc1cc(NC(=O)CCN2CCCC2)c(Cl)cc1Cl
+69,16,COc1cc(NC(=O)CCN2CCCC2)c(Cl)cc1Cl
+69,17,COc1cc(NC(=O)CN2CCCC2)c(Cl)cc1Cl
+69,18,COc1cc(NC(=O)CN2CCCC2)c(Cl)cc1Cl
+69,19,O=C(NNc1nc2ccccc2s1)c1cccnc1
+69,20,O=C(NNc1nc2ccccc2s1)c1ccncc1
+70,0,CC(COc1ccccc1F)NC(=O)OC(C)(C)C
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+70,2,CC(COc1ccccc1F)NC(N)=O
+70,3,CC(COc1ccccc1F)N(C)C
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+70,8,Oc1ccc(NC(=S)Oc2ccccc2)cc1
+70,9,Oc1ccc(NC(=S)Oc2ccccc2)cc1
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+70,14,O=C(Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+70,15,O=C(Nc1ccccn1)P(=O)(O)O
+70,16,O=C(Nc1ccccn1)P(=O)(O)O
+70,17,O=C(Nc1ccccn1)P(=O)(O)O
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+70,19,O=C(NNC(=S)Nc1ccccc1)Oc1ccccc1
+70,20,O=C(NNC(=S)Nc1ccccc1)Oc1ccccc1
+71,0,CC(C)(NCCc1ccccc1)c1ccccc1
+71,1,CC(C)NCCc1ccccc1
+71,2,CC(C)NCCc1ccccc1
+71,3,CC(C)(NCc1ccccc1)c1ccccc1
+71,4,CC(C)(NCc1ccccc1)c1ccccc1
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+71,7,CC(C)NCc1ccccc1
+71,8,CC(C)NCc1ccccc1
+71,9,CC(C)NCc1ccccc1
+71,10,S=C(NCc1ccccc1)Nc1ccccc1
+71,11,S=C(NCc1ccccc1)Nc1ccccc1
+71,12,S=C(NCc1ccccc1)Nc1ccccc1
+71,13,S=C(NCc1ccccc1)Sc1ccccc1
+71,14,O=C(NN=Cc1ccccc1)c1ccncc1
+71,15,O=C(NNc1ccccc1)c1cccnc1
+71,16,O=C(NNc1ccccc1)c1cccnc1
+71,17,O=C(NNc1ccccc1)c1cccnc1
+71,18,O=C(NNc1ccccc1)c1cccnc1
+71,19,O=C(NNc1ccccc1)c1cccnc1
+71,20,O=C(NNc1ccccc1)c1ccncc1
+72,0,COC(=O)CC(O)c1ccccc1
+72,1,COC(=O)CC(O)c1ccccc1
+72,2,COC(=O)C=C(C)C
+72,3,O=C(COc1c(Cl)cccc1Cl)c1ccccc1
+72,4,O=C(COc1c(Cl)cccc1Cl)c1ccccc1
+72,5,O=C(COc1c(Cl)cccc1Cl)c1ccccc1
+72,6,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,7,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,8,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,9,O=C(Nc1ccccc1Cl)c1ccco1
+72,10,O=C(Nc1ccccc1Cl)c1ccco1
+72,11,O=C(Nc1ccccc1Cl)c1ccco1
+72,12,O=C(Nc1ccccc1Cl)c1ccco1
+72,13,O=C(Nc1ccccc1Cl)c1ccco1
+72,14,O=C(Nc1ccccc1Cl)c1ccco1
+72,15,O=C(Nc1ccccc1Cl)c1ccco1
+72,16,O=C(Nc1ccccc1Cl)c1ccco1
+72,17,O=C(Nc1ccccc1Cl)c1cccnc1
+72,18,O=C(Nc1ccccc1Cl)c1cccnc1
+72,19,O=C(Nc1ccccc1Cl)c1cccnc1
+72,20,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+73,0,CCC(CC)NCC(O)COC(C)C
+73,1,CCC(CC)NC(CO)C(N)=O
+73,2,CC(C)CNCC(C)OCC(F)(F)F
+73,3,CC(C)CNCC(C)OC(C)C
+73,4,CC(C)CNC(CO)C(F)(F)F
+73,5,CC(C)CNC(CO)C(F)(F)F
+73,6,CC(C)CNC(CO)C(F)(F)F
+73,7,CC(C)NCC(O)C(F)(F)F
+73,8,CC(C)NCC(O)C(F)(F)F
+73,9,CC(C)NCC(O)C(F)(F)F
+73,10,CC(C)NCC(O)c1cccnc1
+73,11,CC(C)NCC(O)c1cccnc1
+73,12,FC(F)(F)CNC(=S)Nc1cccnc1
+73,13,FC(F)(F)CNC(=S)Nc1cccnc1
+73,14,FC(F)(F)CNC(=S)Nc1ccccn1
+73,15,FC(F)(F)CNC(=S)Nc1ccccn1
+73,16,S=C(NCc1cccnc1)Nc1ccccn1
+73,17,S=C(NCc1cccnc1)Nc1ccccn1
+73,18,S=C(NCc1cccnc1)Nc1ccccn1
+73,19,S=C(NCc1cccnc1)Nc1ccccn1
+73,20,S=C(NCc1cccnc1)Nc1ccccn1
+74,0,CC(C)NCC(CO)C1Cc2ccccc2C1
+74,1,CC(C)NC(=O)CC1OC(n2cnc3c(N)ncnc32)CC(O)C1O
+74,2,CN(CCCOc1ccccc1)CC(O)(Cn1cncn1)c1ccccc1F
+74,3,CN(CCO)CCc1ccc(NC(=O)c2ccccc2)cc1
+74,4,CN(CCO)CCc1cccc(-n2cncn2)c1
+74,5,CN(CCO)Cc1cccc(C(F)(F)F)c1
+74,6,CN(CCO)Cc1cccc(C(F)(F)F)c1
+74,7,CN(CCOc1c(C(C)(C)C)c(-c2ccccc2)cc2ccc(=O)oc12)c1ccccn1
+74,8,CN(C)CCN1c2ccccc2Sc2ccccc21
+74,9,CN(C)CCN1c2ccccc2Sc2ccccc21
+74,10,O=C(NN=Cc1ccccc1Cl)c1cc2ccccc2o1
+74,11,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,12,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,13,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,14,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,15,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,16,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,17,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,18,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,19,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,20,O=C(NNc1ccccc1Cl)c1ccccn1
+75,0,CN(C)CCn1nnc2ccccc21
+75,1,CN(C)CCn1nnc2ccccc21
+75,2,CN(C)CCn1nnc2ccccc21
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+75,4,CN(C)CCn1nnc2ccccc21
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+75,7,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,8,O=C(Nc1nnc(S)s1)c1ccccc1F
+75,9,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,10,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,11,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,12,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,13,O=C(NN=C(S)Nc1ccccc1Cl)c1ccccn1
+75,14,O=C(NN=C(S)Nc1ccccc1Cl)c1ccccn1
+75,15,O=C(NN=C(S)Nc1ccccc1Cl)c1ccccn1
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+75,17,O=C(NNc1ccccc1Cl)N1CCOCC1
+75,18,O=C(NNc1ccccc1Cl)N1CCOCC1
+75,19,O=C(NNc1ccccc1Cl)[N+](=O)[O-]
+75,20,O=C(NNc1ccccc1Cl)[N+](=O)[O-]
+76,0,CC(C)CCCCCNCc1ccccc1
+76,1,CC(C)CCCCNCc1ccccc1
+76,2,CC(C)CCCCNCc1ccccc1
+76,3,CC(C)CCNCCc1ccccc1
+76,4,CC(C)CCNCCc1ccccc1
+76,5,C=CC(CCCC)NC(=O)OCc1ccccc1
+76,6,S=C(NCCCc1ccccc1)NCc1ccccc1
+76,7,S=C(NCCCc1ccccc1)NCc1ccccc1
+76,8,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,9,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,10,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,11,S=C(NCCCc1ccccc1)Nc1ccccc1
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+76,13,O=C(NCCc1ccccc1)C1CC1
+76,14,O=C(NCCc1ccccc1)C1CC1
+76,15,O=C(NCCc1ccccc1)c1cccs1
+76,16,O=C(NCCc1ccccc1)c1cccs1
+76,17,O=C(NCCc1ccccc1)c1cccs1
+76,18,O=C(NCCc1ccccc1)c1cccs1
+76,19,O=C(NCCc1ccccc1)c1cccs1
+76,20,O=C(NCCc1ccccc1)c1cccs1
+77,0,O=C(CCCc1ccccc1)NCc1ccco1
+77,1,O=C(CCCc1ccccc1)Nc1ccccc1O
+77,2,O=C(CCCc1ccccc1)Nc1ccccc1Cl
+77,3,O=C(CCCc1ccccc1)Nc1ccccc1Cl
+77,4,O=C(CCCc1ccccc1)Nc1ccccc1Cl
+77,5,O=C(CCCOc1ccccc1)Nc1ccccc1Cl
+77,6,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,7,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,8,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,9,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,10,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,11,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,12,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,13,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,14,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,15,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,16,O=S(=O)(Cc1ccccc1Cl)N1CCNCC1
+77,17,O=S(=O)(Cc1ccccc1Cl)N1CCNCC1
+77,18,O=S(=O)(Cc1ccccc1Cl)N1CCNCC1
+77,19,O=S(=O)(Cc1ccccc1Cl)N1CCNCC1
+77,20,O=S(=O)(Cc1ccccc1Cl)N1CCNCC1
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+78,6,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,7,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,8,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,9,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,10,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,11,COC(=O)CC(N)c1ccc(Cl)cc1
+78,12,COC(=O)CC(N)c1ccc(Cl)cc1
+78,13,COC(=O)CC(N)c1ccc(Cl)cc1
+78,14,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,15,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,16,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,17,O=C(CCl)N1CCc2ccccc2C1
+78,18,O=C(CCl)N1CCc2ccccc2C1
+78,19,O=C(CCl)N1CCc2ccccc2C1
+78,20,O=C(CCl)N1CCc2ccccc2C1
+79,0,CCCCC(CCCC)Nc1ccccc1O
+79,1,CC(C)(C)NCCCCOc1ccccc1
+79,2,CC(C)(C)NCCCc1ccccc1
+79,3,CC(C)(C)NCCCc1ccccc1
+79,4,CC(C)(C)NCCC(=O)O
+79,5,CCN(CC)CCCC(C)O
+79,6,CCN(CC)CCCC(C)O
+79,7,COc1cc(C=CC(C)=O)c(OC)c(OC)c1
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+79,9,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,10,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,11,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,12,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,13,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,14,O=C(NCCc1ccccc1)c1ccco1
+79,15,O=C(NCCc1ccccc1)c1ccccn1
+79,16,O=C(NCc1ccccc1)c1ccccn1
+79,17,O=C(NCc1ccccc1)c1ccccn1
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+80,8,O=S(=O)(NCc1c(Cl)cccc1Cl)c1ccccc1
+80,9,O=S(=O)(NCc1c(Cl)cccc1Cl)c1cccs1
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+80,14,O=S(=O)(Nc1ccccc1Cl)c1ccccc1
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+80,17,O=S(=O)(Nc1ccccc1Cl)c1cccs1
+80,18,O=S(=O)(c1ccccc1Cl)N1CCNCC1
+80,19,O=S(=O)(c1ccccc1Cl)N1CCNCC1
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+82,2,Clc1ccc(CNCc2ccccc2)cc1
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+82,18,O=C(c1cccc(Cl)c1)n1ccnc1
+82,19,O=C(c1cccc(Cl)c1)n1ccnc1
+82,20,O=C(c1cccc(Cl)c1)n1ccnc1
+83,0,CCCc1nnc(NC(=O)CC(C)(O)C(F)(F)F)s1
+83,1,CCCc1nnc(NC(=O)CC(C)(O)C(F)(F)F)s1
+83,2,CCCc1nnc(NC(=O)c2cccnc2OC)s1
+83,3,CCc1nnc(CNC(=O)c2occc2C)s1
+83,4,CCc1nnc(CN(C)C(=O)c2occc2C)s1
+83,5,Cc1nonc1CC(=O)NC(C)c1cccnc1
+83,6,Cc1nonc1CC(=O)NC(C)c1cccnc1
+83,7,Cc1nonc1CC(=O)NC(C)c1ccncc1
+83,8,Cc1nonc1CC(=O)Nc1cccnc1Cl
+83,9,Cc1nonc1CC(=O)Nc1cccnc1Cl
+83,10,Cc1nonc1CC(=O)Nc1cccnc1Cl
+83,11,Cc1nonc1CC(=O)N(C)C
+83,12,Cc1nonc1C(=O)NC(C)c1cccnc1
+83,13,Cc1nonc1C(=O)Nc1cccc(Cl)n1
+83,14,S=C(NN=Cc1ccccn1)N1CCOCC1
+83,15,S=C(NN=Cc1ccccn1)N1CCOCC1
+83,16,S=C(NN=Cc1ccccn1)N1CCOCC1
+83,17,S=C(NN=Cc1ccccn1)N1CCOCC1
+83,18,S=C(NN=Cc1ccccn1)N1CCOCC1
+83,19,O=C(NN=Cc1ccccn1)c1cccnc1
+83,20,O=C(NN=Cc1ccccn1)c1cccnc1
+84,0,CC(C)NCCc1cc(O)c(O)cc1Cl
+84,1,CC(C)NCCc1cccc(Cl)c1
+84,2,CC(C)NCCc1cccc(Cl)c1
+84,3,COC(=O)CNCc1cccc(Cl)c1
+84,4,COC(=O)CNCc1cccc(Cl)c1
+84,5,COC(=O)CNCc1cccc(Cl)c1
+84,6,COC(=O)C=Cc1cc(Cl)cc(Cl)c1
+84,7,O=C(NCc1cccc(Cl)c1)c1csnn1
+84,8,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,9,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,10,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,11,O=C(NCc1c(Cl)cccc1Cl)c1cccc(Cl)c1
+84,12,O=C(NCc1c(Cl)cccc1Cl)c1cccnc1
+84,13,O=C(NCc1c(Cl)cccc1Cl)c1cccnc1
+84,14,O=C(NCc1c(Cl)cccc1Cl)c1cccnc1
+84,15,O=C(NCc1c(Cl)cccc1Cl)c1cccnc1
+84,16,O=C(NCc1ccccc1Cl)c1cccnc1
+84,17,O=C(NCc1ccccc1Cl)c1cccnc1
+84,18,O=C(NCc1ccccc1Cl)c1cccnc1
+84,19,O=C(Nc1ccccc1Cl)c1cccnc1
+84,20,O=C(Nc1ccccc1Cl)c1cccnc1
+85,0,CC(C)C1CN(Cc2ccc(-c3ccc4ccccc4c3)o2)CC2CCC(CO)OC21
+85,1,CC(C)n1cc(C(O)c2nc(-c3ccc(Cl)cc3)cs2)c2cc(OCc3ccccc3)ccc21
+85,2,CC(C)n1cc(C(O)c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)c2ccccc21
+85,3,CC(C)n1cc(C(O)c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)c2ccccc21
+85,4,CC(C)n1cc(C(=O)c2c(O)nc3ccccc3c2O)c2ccccc21
+85,5,CC(C)n1cc(C(=O)c2c(O)nc3ccccc3c2O)c2ccccc21
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+85,7,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1cnn(-c2ccc(Cl)cc2)c1
+85,8,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1cnn(-c2ccc(Cl)cc2)c1
+85,9,COC(=O)c1[nH]c2ccc(Br)cc2c1-c1cnn(C)c1C
+85,10,COC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1Cl
+85,11,COC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1Cl
+85,12,COC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1Cl
+85,13,COC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1Cl
+85,14,O=C(NN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(Br)o1
+85,15,O=C(NN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(Br)o1
+85,16,O=C(NN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(Br)o1
+85,17,O=C(NN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccn1
+85,18,O=C(NN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccn1
+85,19,O=C(NN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccn1
+85,20,O=C(NN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccn1
+86,0,COc1ccccc1CN(C)Cc1ccc2c(c1)OCO2
+86,1,COc1cc2c(cc1CN(C)Cc1ccc(F)cc1)CCCC2
+86,2,COc1ccccc1CN(C)Cc1ccc(F)cc1
+86,3,COc1cc2c(cc1CN(C)Cc1ccccc1)OCO2
+86,4,COc1cc2c(cc1CN(C)Cc1ccccc1)OCO2
+86,5,COc1cc2c(cc1CN(C)Cc1ccccc1)OCO2
+86,6,COc1ccccc1C(C)Nc1ccc(F)cc1
+86,7,COc1ccccc1C(=O)Nc1ccc(F)cc1
+86,8,O=C(CSc1cc(F)cc(F)c1)N1CCCC1
+86,9,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,10,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,11,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,12,O=C(Nc1cccc(F)c1)c1ccncc1
+86,13,O=C(Nc1cccc(Cl)c1)c1ccccc1
+86,14,O=C(Nc1cccc(Cl)c1)c1ccccc1
+86,15,O=C(Nc1cccc(Cl)c1)c1ccncc1
+86,16,O=C(Nc1cccc(Cl)c1)c1ccncc1
+86,17,O=C(Nc1cccc(Cl)c1)c1ccncc1
+86,18,O=C(Nc1cccc(Cl)c1)c1ccncc1
+86,19,O=C(Nc1cccc(Cl)c1)c1ccncc1
+86,20,O=C(Nc1cccc(Cl)c1)c1ccncc1
+87,0,CCCCC(N)CC(=O)NCc1ccccc1
+87,1,CCCCC(N)CC(=O)NCc1ccccc1
+87,2,CC(C)(C)NCC(O)COc1ccccc1
+87,3,CC(C)(C)NCC(O)COc1ccccc1
+87,4,CC(C)(C)NCC(O)COc1ccccc1
+87,5,C=CCN(CC=C)CC(O)c1ccccc1
+87,6,C=CCN(CC=C)CC(O)c1ccccc1
+87,7,C=CCN(CC=C)CC(O)c1ccccc1
+87,8,C=CCN(CC=C)CC(O)c1ccccc1
+87,9,COCC(C=Cc1ccccc1)=NNC(N)=S
+87,10,COCC(C=Cc1ccccc1)=NNC(N)=S
+87,11,COCC(CN)C(=O)O
+87,12,COCC(CN)C(=O)O
+87,13,O=C(CSCc1ccccc1)NC(=S)Nc1ccccc1
+87,14,O=C(NCc1ccccc1)C(Cl)Cl
+87,15,O=C(NCc1ccccc1)C(Cl)Cl
+87,16,O=C(NCc1ccccc1)C(Cl)Cl
+87,17,O=C(NCc1ccccc1)C(Cl)Cl
+87,18,O=C(NN=Cc1ccccc1)C(Cl)Cl
+87,19,O=C(NN=Cc1ccccc1)C(Cl)Cl
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+88,2,COc1cccc(CN(CCC#N)C(=O)c2ccc(OC)c(C)c2)c1
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+88,4,COc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(C)o2)c1
+88,5,COc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(Br)o2)c1
+88,6,COc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccc(Cl)c2)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f2a0c0cb696fbbee90cb3700b616fe9b781f1402
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/manipulated_data/direction_9.csv
@@ -0,0 +1,2101 @@
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+10,8,O=P(O)(CCCc1ccccc1)C1CC1
+10,9,O=P(O)(CCCc1ccccc1)C1CC1
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+11,1,O=C(C=Cc1ccccc1Cl)c1ccccc1NS(=O)(=O)c1ccccc1
+11,2,O=C(C=Cc1ccccc1Cl)c1ccccc1N1CCOCC1
+11,3,O=C(C=Cc1ccccc1Cl)c1ccccc1N1CCOCC1
+11,4,O=C(C=Cc1ccccc1Cl)c1ccccc1N1CCOCC1
+11,5,O=C(C=Cc1ccccc1Cl)c1ccccc1Cl
+11,6,O=C(C=Cc1ccccc1Cl)c1ccccc1Cl
+11,7,O=C(C=Cc1ccccc1Cl)Nc1ccccc1Cl
+11,8,O=C(C=Cc1ccccc1Cl)Nc1ccccc1Cl
+11,9,O=C(C=Cc1ccccc1Cl)Nc1ccccc1Cl
+11,10,O=C(C=Cc1ccccc1Cl)Nc1ccccc1Cl
+11,11,O=C(C=C(Nc1ccccc1Cl)c1ccccc1)c1ccccc1
+11,12,O=C(C=C(c1ccccc1)c1ccccc1Cl)N1CCOCC1
+11,13,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+11,14,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+11,15,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+11,16,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+11,17,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+11,18,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+11,19,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+11,20,O=C(C(=Cc1ccccc1Cl)n1cncn1)c1ccccc1
+12,0,O=C(CCc1ccccc1)c1ccccc1O
+12,1,O=C(CCc1ccccc1)c1ccccc1O
+12,2,O=C(CCc1ccccc1)c1ccccc1O
+12,3,O=C(CCc1ccccc1)c1ccccc1O
+12,4,O=C(CCc1ccccc1)c1ccccc1O
+12,5,O=C(CCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,6,O=C(CCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,7,O=C(CCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,8,O=C(CCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,9,O=C(CCc1ccccc1)NC(S)=Nc1ccccc1
+12,10,O=C(CCc1ccccc1)NC(S)=Nc1ccccc1
+12,11,O=C(CCc1ccccc1)NC(=S)Nc1ccccc1
+12,12,O=C(CCc1ccccc1)NC(=S)Nc1ccccc1
+12,13,O=C(CC(c1ccccc1)c1ccccc1)NO
+12,14,O=C(CC(c1ccccc1)c1ccccc1)NO
+12,15,O=C(CC(c1ccccc1)c1ccccc1)NO
+12,16,O=C(CC(c1ccccc1)c1ccccc1)NO
+12,17,O=C(CC(c1ccccc1)c1ccccc1)NO
+12,18,O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1
+12,19,O=C(CC(O)c1ccccc1)c1ccccc1
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+13,0,CC(C)Cc1ccc(-c2ccccc2C2CCN(Cc3ccc(F)cc3)CC2)cc1
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+13,3,COc1ccc(Cc2cccc(C3C(C#N)N(c4ccc(-c5ccccc5)cc4)C3C(=O)O)c2)cc1OC
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+13,16,COc1ccc(Cc2nnc(-c3ccncc3)[nH]2)cc1OC
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+13,20,COc1ccc(Cc2n[nH]c(-c3cccc(Cl)c3)n2)cc1
+14,0,NC(=O)CCc1ccc2ccccc2c1Br
+14,1,NC(=O)CCc1ccccc1Br
+14,2,NC(=O)CCc1ccccc1Br
+14,3,NC(CCc1ccccc1Cl)C(=O)O
+14,4,NC(CCc1ccccc1Cl)C(=O)O
+14,5,CN(CCCP(=O)(O)O)c1ccccc1Cl
+14,6,CN(CCCP(=O)(O)O)c1ccccc1Cl
+14,7,CN(CCCP(=O)(O)O)c1ccccc1Cl
+14,8,CN(CCCP(=O)(O)O)c1ccccc1Cl
+14,9,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,10,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,11,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,12,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,13,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,14,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,15,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,16,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,17,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,18,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,19,CN(CCc1ccccc1Cl)[NH2+][O-]
+14,20,O=C(NN=Cc1ccccc1Cl)c1cccnc1
+15,0,CN(C)CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+15,1,CN(C)CCC(=O)Nc1ccc(-c2ccccc2)cc1
+15,2,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
+15,3,O=C(Cc1ccccc1)NCc1ccc([N+](=O)[O-])cc1
+15,4,O=C(Cc1cccc(F)c1)NN=Cc1ccc([N+](=O)[O-])cc1
+15,5,O=C(Cc1cccc(F)c1)NCc1ccc(Cl)cc1
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+15,8,O=C(Cc1cccc([N+](=O)[O-])c1)NCc1ccccc1
+15,9,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cccnc1
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+15,11,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1
+15,12,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1
+15,13,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1
+15,14,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1
+15,15,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1
+15,16,O=C(Cc1ccc(Cl)cc1)Nc1nn[nH]n1
+15,17,O=C(Cc1ccc(Cl)cc1)Nc1nn[nH]n1
+15,18,O=C(C(c1ccc(Cl)cc1)n1ccnc1)N1CCCCCC1
+15,19,O=C(C(c1ccc(Cl)cc1)n1ccnc1)N1CCCCCC1
+15,20,O=C(C(c1ccc(Cl)cc1)n1ccnc1)N1CCCCCC1
+16,0,CC(C)c1ccccc1Nc1cccc(Oc2cccnc2)c1
+16,1,COc1ccccc1C(=O)Nc1cccc(Oc2cccnc2)c1
+16,2,COc1ccccc1C(=O)Nc1cccc(Oc2cccnc2)c1
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+16,4,COc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1
+16,5,COc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1
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+16,7,COc1cccc(NC(=O)c2cccc(OC)c2)c1
+16,8,COc1cccc(C(=O)Nc2cccc(Cl)c2)c1
+16,9,COc1cccc(C(O)c2ccccc2Cl)c1
+16,10,COc1cccc(C(Nc2ccccc2Cl)c2cccnc2)c1
+16,11,COc1cccc(C(Nc2ccccc2Cl)c2cccnc2)c1
+16,12,COc1cccc(C(Nc2ccccc2Cl)c2cccnc2)c1
+16,13,COc1cccc(C(Nc2cccnc2)c2ccccc2Cl)c1
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+16,19,COc1cccc(C(Nc2cccnc2)c2ccccc2Cl)c1
+16,20,COc1cccc(C2(n3ccnc3)CC2)c1
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+17,1,CN(C)C(=O)CCCCCNc1ccccc1F
+17,2,CN(C)C(=O)CCCCc1ccccc1F
+17,3,CN(C)C(=O)CCCCc1ccccc1F
+17,4,CN(C)C(=O)CCCCc1ccccc1
+17,5,CN(C)C(=O)CCCCc1ccccc1
+17,6,CN(C)C(=O)CCCCc1ccccc1
+17,7,CN(C)C(=O)CCCCc1ccccc1
+17,8,CN(C)C(=O)CCCCc1ccccc1
+17,9,CN(C)C(=O)CCCCc1ccccc1
+17,10,CN(C)C(=O)CCCc1ccccc1Cl
+17,11,CN(C)C(=O)CCCc1ccccc1
+17,12,CN(C)C(=O)CCCc1ccccc1
+17,13,CN(C)CCCCC(c1ccccc1)c1ccccc1
+17,14,CN(C)CCCCC(c1ccccc1)c1ccccc1
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+17,16,CN(C)CCCCC(N)=O
+17,17,CN(C)CCCCC(N)=O
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+17,19,O=C(NC(CCCc1ccccc1)C(F)(F)F)c1cccnc1
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+18,5,O=C(CSc1ncc(-c2ccccc2)c(=O)[nH]1)c1ccc2c(c1)OCO2
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+18,7,O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Cl)cc1
+18,8,O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Cl)cc1
+18,9,O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(Cl)cc1
+18,10,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCO2
+18,11,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCO2
+18,12,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
+18,13,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
+18,14,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
+18,15,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
+18,16,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
+18,17,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
+18,18,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
+18,19,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
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+19,0,CC(CO)NC(=O)C1CCc2ccc(O)cc2C1
+19,1,CC(CO)N1C(=O)CCC(C(=O)O)C1c1ccc(Cl)cc1
+19,2,CC(CO)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
+19,3,CC(CO)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
+19,4,CC(C)=CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
+19,5,CC(C)=CC(O)C1CCN(C(=O)c2ccncc2)CC1
+19,6,CC(C)SCC1(O)CCN(C(=O)c2ccncc2)C1
+19,7,CC(C)SCC1(O)CCN(C(=O)c2ccncc2)C1
+19,8,CC(C)Sc1ncc(NC(=O)c2ccco2)cn1
+19,9,S=C(NCc1ccco1)N1CCc2ccccc2C1
+19,10,S=C(NCc1ccco1)N1CCN(c2ccccn2)CC1
+19,11,S=C(NCc1ccco1)N1CCN(c2ccccn2)CC1
+19,12,S=C(NCc1ccco1)N1CCN(c2ccccn2)CC1
+19,13,S=C(NC1CCCCC1)N1CCN(c2ccccn2)CC1
+19,14,S=C(NC1CCCCC1)N1CCN(c2ccccn2)CC1
+19,15,S=C(Nc1ccc(OCc2ccccc2)nc1)N1CCOCC1
+19,16,S=C(Nc1ccc(OCc2ccccc2)nc1)N1CCOCC1
+19,17,S=C(Nc1ccc(Cl)nc1)NC1CCCCC1
+19,18,S=C(Nc1ccc(Cl)nc1)NC1CCCCC1
+19,19,S=C(Nc1ccc(Cl)nc1)NC1CCCCC1
+19,20,S=C(Nc1ccc(Cl)nc1)NC1CCCCC1
+20,0,CNC(=O)C1OC(CO)C(O)C(O)C1O
+20,1,CNC(=O)C1=C(O)C=NCC1c1ccc(O)cc1
+20,2,CNC(=O)C1=C(O)C=NCC1c1ccc(O)cc1
+20,3,CNC(=O)c1cc(O)nc2ccccc12
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+20,10,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,11,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
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+20,13,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,14,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,15,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,16,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,17,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,18,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,19,O=C(Nc1ccnc2ccc(Cl)cc12)c1ccco1
+20,20,O=C(Nc1ccnc2ccc(Cl)cc12)c1cccnc1
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+21,1,NC(=O)CCc1cccc(OCc2ccccc2)c1
+21,2,NC(=O)CCc1cccc(OCc2ccccc2)c1
+21,3,NC(=O)CCc1cccc(OCc2ccccc2)c1
+21,4,NC(=O)CCc1cccc(OCc2ccccc2)c1
+21,5,NC(=O)CCc1nnc(S)n1-c1ccccc1
+21,6,NC(=O)CCc1nnc(S)n1-c1ccccc1
+21,7,NC(=O)CCc1nnc(O)[nH]1
+21,8,NC(=O)CCc1nnc(O)[nH]1
+21,9,NC(CCc1cccc(O)c1)C(=O)O
+21,10,NC(CCc1ccccc1O)C(=O)O
+21,11,NC(CCc1cccc(Cl)c1)C(=O)O
+21,12,NC(CCSc1ccccc1)C(=O)O
+21,13,NC(CCSc1ccccc1)C(=O)O
+21,14,CN(C)CCC(c1cccs1)N1CCOCC1
+21,15,FC(F)(F)c1ccccc1C=NNc1ccccn1
+21,16,FC(F)(F)c1ccccc1C=NNc1cccnc1
+21,17,FC(F)(F)c1ccccc1C=NNc1cccnc1
+21,18,FC(F)(F)c1ccccc1C=NNc1cccnc1
+21,19,FC(F)(F)c1ccccc1C=NNc1cccnc1
+21,20,FC(F)(F)c1ccccc1C=NNc1cccnc1
+22,0,O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc(=O)c2c(O)cc(O)cc2o1
+22,1,O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc(=O)c2c(O)cc(O)cc2o1
+22,2,O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc(=O)c2c(O)cccc2o1
+22,3,O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccccc1
+22,4,O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccccc1
+22,5,O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(Cl)cc1
+22,6,O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(Cl)cc1
+22,7,O=C(CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1ccc(Cl)cc1
+22,8,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,9,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,10,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,11,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,12,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,13,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,14,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,15,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1
+22,16,O=S(=O)(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1
+22,17,O=S(=O)(NC(=S)NCc1cccs1)c1ccc(Cl)cc1
+22,18,O=S(=O)(NC(=S)NCc1cccs1)c1ccc(Cl)cc1
+22,19,O=S(=O)(NC(=S)NCc1cccs1)c1ccc(Cl)cc1
+22,20,O=S(=O)(NC(=S)NCc1cccs1)c1ccc(Cl)cc1
+23,0,CS(=O)(=O)CC(O)(c1ccccc1)c1ccccc1
+23,1,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,2,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,3,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,4,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,5,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,6,O=S(=O)(O)C(c1ccccc1)c1ccccc1
+23,7,O=S(=O)(O)C(c1ccccc1)c1ccccc1
+23,8,O=S(=O)(O)C(c1ccccc1)c1ccccc1
+23,9,O=S(=O)(O)C(c1ccccc1)c1ccccc1
+23,10,O=S(=O)(O)C(c1ccccc1)c1ccccc1
+23,11,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,12,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,13,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,14,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,15,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,16,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,17,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,18,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,19,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+23,20,O=S(=O)(O)C(c1ccccc1)c1cccnc1
+24,0,CS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1Br
+24,1,CS(=O)(=O)Nc1ccccc1C(=O)OCc1ccccc1Cl
+24,2,CS(=O)(=O)Nc1ccccc1C(=O)OCc1ccccc1Cl
+24,3,CS(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1
+24,4,CS(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1
+24,5,CS(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1
+24,6,CS(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1
+24,7,CS(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1
+24,8,CS(=O)(=O)NCC1(c2ccccc2Cl)CCCC1
+24,9,CS(=O)(=O)NCC1(c2ccccc2Cl)CCCC1
+24,10,CS(=O)(=O)NCC1(c2ccccc2Cl)CCCC1
+24,11,CS(=O)(=O)NCC1(c2ccccc2Cl)CCCC1
+24,12,O=S(=O)(Nc1nnc(-c2ccccc2Cl)o1)c1ccccc1
+24,13,O=S(=O)(Nc1nnc(-c2ccccc2Cl)o1)c1ccccc1
+24,14,O=S(=O)(Nc1nnc(-c2ccccc2Cl)o1)c1ccccc1
+24,15,O=S(=O)(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1
+24,16,O=S(=O)(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1
+24,17,O=S(=O)(Nc1nnc(-c2cccnc2)o1)c1c(Cl)cccc1Cl
+24,18,O=S(=O)(Nc1nnc(-c2cccnc2)o1)c1c(Cl)cccc1Cl
+24,19,O=S(=O)(Nc1nnc(-c2cccnc2)o1)c1ccccc1
+24,20,O=S(=O)(Nc1cccnc1Cl)c1ccccc1
+25,0,CC(C)c1ccccc1NC(=O)COc1ccccc1Cl
+25,1,CC(C)c1ccccc1NC(=O)COc1ccccc1Cl
+25,2,CC(C)c1ccccc1NC(=O)CSc1nc(O)c2ccccc2n1
+25,3,CC(C)c1ccccc1NC(=O)CSc1nc(O)c2ccccc2n1
+25,4,CC(C)c1cccc(NC(=O)CSc2nc(O)c3ccccc3n2)c1
+25,5,CC(C)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1
+25,6,CC(C)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1
+25,7,CC(C)c1ccc(NC(=O)CSc2ccccn2)cc1
+25,8,CC(C)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
+25,9,CC(C)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
+25,10,CC(C)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
+25,11,CC(C)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
+25,12,CC(C)c1ccc(NC(=O)c2ccco2)cc1
+25,13,CC(C)c1ccc(NC(=O)c2ccco2)cc1
+25,14,COc1cc(OC)c(C(=O)Nc2ccc(Cl)cn2)c(OC)c1
+25,15,COc1cc(OC)c(C(=O)Nc2ccc(Cl)cn2)c(OC)c1
+25,16,COc1cc(OC)c(C(=O)Nc2cccnc2)c(OC)c1
+25,17,COc1cc(OC)c(C(=O)Nc2cccnc2)c(OC)c1
+25,18,COc1cc(OC)c(C(=O)Nc2cccnc2)c(OC)c1
+25,19,COc1ccc(C(=NO)Nc2cccnc2)cc1
+25,20,COc1ccc(C(=NO)Nc2cccnc2)cc1
+26,0,CC(C)(C)CCSCC(=O)c1ccc(O)c(O)c1
+26,1,CC(C)(C)CCSCC(=O)c1ccc(O)c(O)c1
+26,2,CC(C)(C)CCSCC(=O)c1ccc(Br)cc1
+26,3,CC1CCCCN1C(=S)SCCC(C)(C)C
+26,4,COc1cc(CCC(=O)O)ccc1O
+26,5,COc1cc(CCC(=O)O)ccc1O
+26,6,COc1cc(CCC(=O)O)ccc1O
+26,7,COc1cc(CCC(=O)O)ccc1O
+26,8,COc1cc(CCC(=O)O)ccc1O
+26,9,COc1cc(CCC(=O)O)ccc1O
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+36,5,NCCCCOc1ccc(Cl)cc1
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+37,3,O=C(Cc1ccc(Cl)cc1)N1CCCC(c2ncc[nH]2)C1
+37,4,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
+37,5,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
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+37,9,O=C(Cc1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1
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+37,14,O=C(Cc1ccc(Cl)cc1)n1ccnc1
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+37,16,O=C(Cc1ccc(Cl)cc1)n1ccnc1
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+37,19,O=C(Cc1ccc(Cl)cc1)n1ccnc1
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+38,5,COc1c(C)c(O)c(OC)c(CCN(C)C)c1C
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+38,19,O=C(OCCn1ccnc1)c1c(Cl)cccc1Cl
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+39,4,C=CCN(Cc1ccc(OC)cc1)C(C)=O
+39,5,C=CCN(Cc1ccc(OC)cc1)C(C)=O
+39,6,C=CCNC(c1ccc(O)cc1)c1ccc(Cl)cc1
+39,7,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,8,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,9,C=CCNC(c1ccc(O)cc1)c1cccnc1
+39,10,C=CCNC1(c2ccc(Cl)cc2)CCC1
+39,11,C=CCNC1(c2ccc(Cl)cc2)CCC1
+39,12,COc1ccc(C=C(C#N)C#N)cc1
+39,13,COc1ccc(C=C(C#N)C#N)cc1
+39,14,COc1ccc(CNC(C)=O)cc1
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+40,5,C=CC(=O)NN=Cc1ccc(O)cc1
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+40,7,C=CC(=O)NN=Cc1ccc(O)cc1
+40,8,COc1c(Br)c(C=NNc2ccccc2)c(OC)c(OC)c1OC
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+40,18,COc1cc(C=NNc2ccccc2)ccc1Cl
+40,19,COc1cc(C=NNc2ccccc2)ccc1Cl
+40,20,COc1cc(C=NNc2ccccc2)ccc1Cl
+41,0,CN(Cc1ccc(OC(F)(F)F)cc1)Cc1nccs1
+41,1,CN(Cc1ccc(OC(F)(F)F)cc1)Cc1nccs1
+41,2,CN(Cc1ccc(Cl)c(Cl)c1)Cc1nccs1
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+41,4,O=C(c1cccs1)N1CC(CO)C(c2ccc(Cl)cc2)C1
+41,5,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,6,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,7,O=C(c1cccs1)N1CCCC1c1ccc(Cl)cc1
+41,8,O=C(NN=Cc1ccccn1)c1ccc(Cl)cc1
+41,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+41,10,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+41,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+41,12,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+41,13,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+41,14,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+41,15,O=C(Nc1nccs1)c1ccc(Cl)nc1
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+41,19,O=C(Nc1cccnc1)c1ccc(Cl)cn1
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+42,4,CN(CCOc1ccc(Cl)cc1)CC(F)(F)F
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+42,6,CN(CCOc1ccc(Cl)cc1)C(=O)c1cccnc1
+42,7,CC(C)N(C)CCOc1ccc(Cl)cc1
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+42,10,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,13,O=C(NN=Cc1cccnc1)c1cccnc1
+42,14,O=C(NNC(=S)Nc1cccnc1)c1cccnc1
+42,15,O=C(NNC(=S)Nc1cccnc1)c1cccnc1
+42,16,O=C(NNC(=S)Nc1cccnc1)c1cccnc1
+42,17,O=C(NNC(=S)Nc1cccnc1)c1cccnc1
+42,18,O=C(NNC(=S)Nc1cccnc1)c1cccnc1
+42,19,O=C(NNC(=S)Nc1cccnc1)c1cccnc1
+42,20,O=C(NNC(=S)Nc1cccnc1)c1cccnc1
+43,0,CN(C)CC(O)c1ccccc1
+43,1,CN(C)CC(O)c1ccccc1
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+43,4,O=C(NCc1ccccc1)C(F)(F)F
+43,5,O=C(NCc1ccccc1)C(F)(F)F
+43,6,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,7,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,8,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,9,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,10,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,11,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,12,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,13,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,14,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1
+43,15,O=C(NC(c1ccccc1)c1cccnc1)c1ccccc1
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+43,19,O=C(NC(c1ccccc1)c1cccnc1)c1ccccc1
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+44,1,O=C(O)CCC(=O)Nc1ccccc1
+44,2,O=C(O)CCC(=O)Nc1ccccc1
+44,3,O=C(O)CCC(=O)Nc1ccccc1
+44,4,O=C(O)CCC(=O)Nc1ccccc1
+44,5,O=C(O)CCc1ccccc1O
+44,6,O=C(O)CCc1ccccc1
+44,7,O=C(O)CCc1ccccc1
+44,8,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,9,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,10,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,11,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,12,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,13,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,14,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,15,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,16,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,17,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,18,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,19,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,20,O=S(=O)(NCc1ccccc1)c1ccccc1
+45,0,O=C(CCc1ccccc1)NCCOc1ccccc1N1CCOCC1
+45,1,O=C(CCc1ccccc1)NCCOc1ccccc1N1CCOCC1
+45,2,O=C(CCc1ccccc1)NCCN1CCC(O)CC1
+45,3,O=C(Cc1ccccc1)NCCOc1ccccc1CN1CCCCC1
+45,4,O=C(Cc1ccccc1)NCCOc1ccccc1Cl
+45,5,O=C(Cc1ccccc1)NCCN1CCC(O)CC1
+45,6,O=C(Cc1ccccc1)NCCN1CCC(O)CC1
+45,7,O=C(Cc1ccccc1Cl)NCCN1CCC(O)CC1
+45,8,O=C(Cc1ccccc1Cl)NCCN1CCCCC1
+45,9,O=C(Cc1ccccc1Cl)NCCn1cccn1
+45,10,O=C(Cc1ccccc1Cl)NCCn1cccn1
+45,11,O=C(Cc1ccco1)NCCn1cccn1
+45,12,O=C(COc1ccccc1Cl)NCCCN1CCCCC1
+45,13,O=C(COc1ccccc1Cl)NCCCn1ccnc1
+45,14,O=C(COc1ccccc1Cl)NCCc1cccnc1
+45,15,O=C(COc1ccccc1Cl)NCCc1cccnc1
+45,16,O=C(COc1ccccc1Cl)NCCc1cccnc1
+45,17,O=C(COc1ccccc1Cl)NCc1cccnc1
+45,18,O=C(COc1ccccc1Cl)NCc1cccnc1
+45,19,O=C(COc1ccccc1Cl)NCc1cccnc1
+45,20,O=C(COc1ccccc1Cl)NCc1cccnc1
+46,0,CC(C)C(=O)NCc1ccc(OC(F)(F)F)cc1
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+46,5,CC(C)C(CSc1ccc(Cl)cc1)NC(=O)C1CCNCC1
+46,6,CC(C)C(CSc1ccc(Cl)cc1)NC(=O)C1CCNCC1
+46,7,CC(C)C(CSc1ccc(Cl)cc1)NC(=O)C1CCNCC1
+46,8,CC(C)C(CN1CCN(C(C)C)CC1)c1ccccc1
+46,9,CC(C)C(CN1CCN(C(C)C)CC1)Oc1ccc(Cl)cc1
+46,10,CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C
+46,11,CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(F)(F)F
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+46,15,CC(C)C(NC(=O)c1cccnc1)c1ccccc1
+46,16,CC(C)C(NC(=O)c1cccnc1)c1ccccc1
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+46,18,CC(C)C(NC(c1ccc(Cl)cc1)c1ncc[nH]1)c1cccnc1
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+46,20,CC(C)C(NC(c1ccc(Cl)cc1)c1cccnc1)c1ncc[nH]1
+47,0,CN(C)CCCC(C)(C)Sc1ccccc1C(F)(F)F
+47,1,CN(C)CCC(C)(C)Cc1cc2ccccc2cc1O
+47,2,CN(C)CCC(Cc1ccccc1)(Sc1ccccc1F)C(F)(F)F
+47,3,CN(C)CCC(Cc1ccccc1F)(Sc1ccccc1Cl)C(O)Cc1ccccc1
+47,4,CN(C)CCC(Cc1ccccc1F)(Sc1ccccc1Cl)C(F)(F)F
+47,5,CN(C)CCC(Cc1ccccc1F)Sc1ccccc1Cl
+47,6,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)cc(Cl)c1S(C)(=O)=O
+47,7,CN(C)CCC(c1ccccc1F)c1c(Cl)c(S)c(Cl)c(Cl)c1Cl
+47,8,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)cc(Cl)c1Cl
+47,9,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)cc(Cl)c1Cl
+47,10,CN(C)CCC(c1ccccc1F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+47,11,CN(C)CCC(c1ncc[nH]1)c1ccccc1F
+47,12,CN(C)CCC(c1ncc[nH]1)c1ccccc1F
+47,13,CN(C)CCC(c1ncc[nH]1)c1ccccc1F
+47,14,O=C(CSCC(F)(F)F)c1ccccc1Cl
+47,15,O=C(CSCC(F)(F)F)c1ccccc1Cl
+47,16,O=C(CSCC(F)(F)F)c1ccccc1Cl
+47,17,O=C(CSC(Cc1ccccc1)C(F)(F)F)c1ccccc1Cl
+47,18,O=C(CSC(CC(F)(F)F)C(F)(F)F)c1c(Cl)cccc1Cl
+47,19,O=C(CSC(C(F)(F)F)C(F)(F)F)c1c(Cl)cccc1Cl
+47,20,O=C(CSC(C(F)(F)F)C(F)(F)F)c1c(Cl)cccc1Cl
+48,0,C=CCC(CC)c1ccccc1O
+48,1,C=CCC(CC)c1ccccc1O
+48,2,C=CCC(CC)NC(C)=O
+48,3,OCCCC(c1ccccc1)N1CCOCC1
+48,4,OCCCC(c1ccccc1)N1CCOCC1
+48,5,OCCCC(c1ccccc1)N1CCOCC1
+48,6,OCCCC(c1ccccc1)N1CCOCC1
+48,7,OCCCC(c1ccccc1)N1CCOCC1
+48,8,OCCC(c1ccccc1)c1ccccc1
+48,9,OCCC(c1ccccc1)c1ccccc1
+48,10,OCCC(c1ccccc1)c1ccccc1
+48,11,OCCC(c1ccccc1)c1ccccc1
+48,12,OCCC(c1ccccc1)c1ccccc1
+48,13,OCCC(c1ccccc1)c1ccccc1
+48,14,OCCC(c1ccccc1)N1CCOCC1
+48,15,OCCC(c1ccccc1)N1CCOCC1
+48,16,OCCC(c1ccccc1)N1CCOCC1
+48,17,OCCC(c1ccccc1)N1CCOCC1
+48,18,OCCC(c1ccccc1)N1CCOCC1
+48,19,OCCC(c1ccccc1)N1CCOCC1
+48,20,OCCC(c1ccccc1)N1CCOCC1
+49,0,CC(C)N(CCO)CCCNc1ncnc2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
+49,1,CC1CN(C(C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccc(O)cc3)c2OC1CN(C)C
+49,2,CN(C)CCN(CCCO)Cc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
+49,3,CN(C)CCN(CCCO)Cc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
+49,4,CN(C)Cc1cn(CCCNc2ccc(O)c(Cc3cccc(Cl)c3)c2)nn1
+49,5,CN(C)Cc1cn(CCCNc2ccc(O)c(Cc3cccc(Cl)c3)c2)nn1
+49,6,CN(C)Cc1cn(CCCNc2ccc(O)c(C(=O)O)c2)nn1
+49,7,CN(C)Cc1cn(CCCNc2ccc(Cl)c(-c3ccccc3)c2)nn1
+49,8,CN(C)Cc1cn(CCCNc2ccc(Cl)c(C(F)(F)F)c2)nn1
+49,9,CN(C)Cc1cn(CCCNc2ccc(Cl)c(Cl)c2)nn1
+49,10,CN(C)Cc1cn(CCCNc2ccc(Cl)c(Cl)c2)nn1
+49,11,COC(=O)C(CNCc1ccc(Cl)cc1)NCc1c2ccccc2cc2ccccc12
+49,12,OC(CNCCNCc1ccc(Cl)c(Cl)c1)COCc1ccccc1
+49,13,OC(COc1ccc(Cl)cc1Cl)CN(CCCl)CCCc1ccccc1
+49,14,OC(COc1ccc(Cl)cc1)CN(CCCl)CCCc1ccccc1
+49,15,OC(COc1ccc(-c2ccccc2)cc1)CN(CCCl)CCCl
+49,16,OC(CNCc1ccc(Cl)cc1)CN(CCCl)CCCl
+49,17,OC(CN(CCCl)CCCl)(Cn1cncn1)c1ccc(Cl)cc1Cl
+49,18,OC(CN(CCCl)CCCl)(Cn1cncn1)c1ccc(Cl)cc1Cl
+49,19,OC(CN(CCCl)CCCl)(Cn1cncn1)c1ccc(Cl)cc1Cl
+49,20,OC(CN(CCCl)CCCl)(Cn1cncn1)c1ccc(Cl)cc1Cl
+50,0,CNC(C)C(O)c1ccc(O)cc1
+50,1,CNC(C)C(O)c1ccco1
+50,2,CNC(C)C(O)c1ccco1
+50,3,CNC(C)C(O)c1ccco1
+50,4,CNC(C)C(O)c1ccco1
+50,5,CNC(C)C(O)c1ccco1
+50,6,CNC(C)C(O)c1ccncc1
+50,7,CNC(C)C(O)c1cccnc1
+50,8,CNC(C)C(O)c1cccnc1
+50,9,CNC(C)C(O)c1cccnc1
+50,10,O=C(NCc1cccnc1)c1ccco1
+50,11,O=C(NCc1cccnc1)c1ccco1
+50,12,O=C(NCc1cccnc1)c1ccco1
+50,13,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,14,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,15,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,16,O=C(Nc1cccnc1)C(Cl)Cl
+50,17,O=C(Nc1cccnc1)C(Cl)Cl
+50,18,O=C(Nc1cccnc1)C(Cl)Cl
+50,19,O=C(Nc1cccnc1)C(Cl)Cl
+50,20,O=C(Nc1cccnc1)C(Cl)Cl
+51,0,NC(CO)C(=O)Nc1ccccc1
+51,1,NC(CO)C(=O)Nc1ccccc1
+51,2,NC(CO)C(=O)Nc1ccccc1
+51,3,NC(CO)C(=O)Nc1ccccn1
+51,4,NC(CO)C(N)C(=O)O
+51,5,NC(Cn1ccnc1)C(O)c1ccccc1
+51,6,NC(Cn1ccnc1)C(O)c1ccccc1
+51,7,NC(Cn1ccnc1)C(O)c1ccccc1
+51,8,NC(Cn1ccnc1)C(O)c1ccccc1
+51,9,NC(Cn1ccnc1)C(O)c1ccccc1
+51,10,NC(Cn1ccnc1)C(O)c1ccccc1
+51,11,NC(Cn1ccnc1)C(F)(F)F
+51,12,NC(Cn1ccnc1)C(F)(F)F
+51,13,NC(Cn1ccnc1)C(F)(F)F
+51,14,NC(Cn1ccnc1)C(Cl)Cl
+51,15,CN(CC(F)(F)F)c1cccnc1
+51,16,CNC(C)C(N)=O
+51,17,CNC(C)C(N)=O
+51,18,CNC(C)C(N)=O
+51,19,N=C(NC(c1cccnc1)c1cccnc1)[N+](=O)[O-]
+51,20,OC(Cn1ccnc1)C(F)(F)F
+52,0,O=C(CCCCCC(=O)Nc1ccccc1O)NN=Cc1ccccc1F
+52,1,O=C(CCCCCC(=O)Nc1ccccc1[N+](=O)[O-])NO
+52,2,O=C(CCCCCC(=O)Nc1ccccc1[N+](=O)[O-])NO
+52,3,O=C(CCCCc1ccccc1O)NN=Cc1ccccc1F
+52,4,O=C(CCCCc1ccccc1O)NN=Cc1ccccc1F
+52,5,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1ccccc1O
+52,6,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1c(O)cccc1O
+52,7,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1ccccc1F
+52,8,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl
+52,9,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl
+52,10,O=C(CCCCc1ccccc1[N+](=O)[O-])Nc1ccccc1
+52,11,O=C(CCCc1ccccc1[N+](=O)[O-])NCc1ccncc1
+52,12,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,13,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,14,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,15,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,16,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,17,O=C(CCCc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+52,18,O=C(CCCc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+52,19,O=C(CCc1ccccc1Cl)NCc1cccs1
+52,20,O=C(CCc1ccccc1Cl)NCc1cccs1
+53,0,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,1,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,2,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,3,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,4,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,5,NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1
+53,6,NS(=O)(=O)c1cccc(NC(=O)C(=O)O)c1
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+65,15,COCCCNC(Cc1ccccc1)c1cccnc1
+65,16,COCCCNC(C)Cc1ccccc1
+65,17,COCCCNC(C)Cc1ccccc1
+65,18,N#CC(CCc1ccccc1)n1ccnc1
+65,19,N#CC(CCc1ccccc1)n1ccnc1
+65,20,N#CC(Cc1ccccc1)NCc1cccnc1
+66,0,COc1ccc(C=CC(=O)N2CC3C(CON3C)C2c2ccccc2OC)cc1OC
+66,1,COc1ccc(CNc2nc(-c3ccccc3O)nc3cc(C(=O)O)ccc23)cc1OC
+66,2,COc1ccc(CN2CCCC2CNC(=O)c2ccccc2O)cc1OC
+66,3,COc1ccc(CN2CCCC2CNC(=O)c2ccccc2O)cc1OC
+66,4,COc1ccc(CN2CCCC2CNC(=O)c2ccccc2O)cc1OC
+66,5,COc1ccc(CN2CCCC2CNC(=O)c2ccccc2O)cc1OC
+66,6,COc1ccc(CN2CCCC2CNC(=O)c2ccccc2Cl)cc1OC
+66,7,COc1ccc(CNc2nc(-c3ccccc3O)nc3ccccc23)cc1OC
+66,8,COc1ccc(CNc2nc(-c3ccccc3O)nc3ccccc23)cc1
+66,9,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1OC
+66,10,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,11,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,12,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,13,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,14,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,15,COc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
+66,16,COc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
+66,17,COc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
+66,18,COc1ccc(CNc2ccnc(-c3ccccc3Cl)n2)cc1
+66,19,COc1ccc(CNc2ccnc(-c3ccccc3Cl)n2)cc1
+66,20,N#Cc1ccc(Nc2cc(-c3ccccc3Cl)ncn2)cc1
+67,0,COC(=O)C(CCO)N(C)C
+67,1,O=C(NCCCO)C1CCCO1
+67,2,O=C(NCCCO)C1CCCO1
+67,3,O=C(NCCCO)C1CCCO1
+67,4,O=C(NCCCO)C1CCCO1
+67,5,O=C(NCCCO)C1CCCO1
+67,6,O=C(NCCCO)c1ccccc1
+67,7,O=C(NCCO)C(Cl)Cl
+67,8,O=C(NCCO)C(Cl)Cl
+67,9,O=C(NCC(O)CO)c1ccccc1
+67,10,O=C(NCC(O)CO)c1ccccc1
+67,11,O=C(NCC(O)CO)c1ccccc1
+67,12,O=C(NCC(O)CCl)c1ccccc1
+67,13,O=C(NCC(O)CCl)c1ccccc1
+67,14,O=C(NCC(O)CCl)c1ccccc1
+67,15,O=C(NCC(O)CCl)c1ccccc1
+67,16,O=C(NCC(O)CCl)c1ccccc1
+67,17,O=C(NCC(O)CCl)c1ccccc1
+67,18,O=C(NCC(O)CCl)c1cccnc1
+67,19,O=C(NCC(O)CCl)c1cccnc1
+67,20,O=C(O)C(NCCCl)c1ccccc1
+68,0,CC(=O)c1cccc(CSc2nc3cccc(C(=O)NCCN(C)C)c3n2Cc2ccc(Cl)cc2Cl)c1
+68,1,CC(=O)c1cccc(CSc2nc3cccc(C(=O)NCCN(C)C)c3n2Cc2ccc(Cl)cc2Cl)c1
+68,2,CC(=O)c1cccc(CSc2nc3cccc(C(=O)NCCN(C)C)c3n2Cc2ccc(Cl)cc2Cl)c1
+68,3,CC(C)c1noc(CN2CCC(c3nc4cc(Oc5cccc(Cl)c5)ccc4[nH]3)CC2)n1
+68,4,CC(C)c1noc(CN2CCC(N3CCN(Cc4cccc(C(F)(F)F)c4)C(CCO)C3)CC2)n1
+68,5,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,6,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,7,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,8,CC(C)c1noc(CN2CCN(Cc3cccc(Cl)c3F)C(CCO)C2)n1
+68,9,CC(C)c1nc(CN2CCN(Cc3cccc(Cl)c3Cl)CC2)c(C(=O)O)[nH]1
+68,10,CC(C)c1nc(CN2CCN(Cc3cccc(Cl)c3Cl)CC2)c(C(=O)O)[nH]1
+68,11,CC(C)c1nc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(C(=O)O)[nH]1
+68,12,CC(C)c1nccn1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,13,CC(C)c1nccn1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,14,CC(C)c1nccn1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,15,CC(C)c1nccn1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,16,CC(C)c1nccn1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,17,CC(C)c1nccn1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,18,CC(C)c1nccn1CCCN1CCN(c2cccc(Cl)c2)CC1
+68,19,CC(C)c1nccn1Cc1nnc(SCc2ccc(Cl)cc2Cl)o1
+68,20,Clc1cccc(Cl)c1CN1CCN(Cc2nnc(C3CC3)o2)CC1
+69,0,CC(C)NC(=O)C=Cc1ccc2c(c1)c1ccccc1n2Cc1ccccc1
+69,1,CC(C)NC(=O)C=Cc1ccc2c(c1)c1ccccc1n2Cc1ccccc1
+69,2,CC(C)NC(=O)C=Cc1ccc2c(c1)c1ccccc1n2Cc1ccccc1
+69,3,CC(C)NC(=O)C=Cc1ccc2c(c1)CCN2Cc1ccccc1
+69,4,CC(C)NC(=O)C=Cc1ccc2c(c1)c1ccccc1n2C
+69,5,CC(C)NCc1cn(Cc2ccc(Cl)cc2)nn1
+69,6,CC(C)NCc1cn(Cc2ccc(Cl)cc2)nn1
+69,7,CC(C)NCc1cn(Cc2ccc(Cl)cc2)nn1
+69,8,CC(C)NCc1cn(Cc2ccc(Cl)cc2)nn1
+69,9,CC(C)Nc1nnc(-c2cc3ccccc3oc2=O)o1
+69,10,CC(C)Nc1nnc(-c2cc3ccccc3oc2=O)o1
+69,11,CC(C)Nc1nnc(C2CCN(Cc3ccccc3)C2)o1
+69,12,COc1cc(Cl)cc(NC(=S)NCCc2ccccc2)c1
+69,13,COc1cc(NC(=S)NCCc2ccccc2)c(Cl)cc1Cl
+69,14,COc1cc(NC(=S)NCCc2ccccc2)c(Cl)cc1Cl
+69,15,COc1cc(NC(=S)NCCc2ccccn2)ccc1Cl
+69,16,COc1cc(NC(=S)NCCc2ccccn2)ccc1Cl
+69,17,COc1cc(NC(=S)NCCc2cccnc2)ccc1Cl
+69,18,COc1cc(NC(=S)NCc2cccnc2)ccc1Cl
+69,19,COc1cc(NC(=S)NCc2cccnc2)ccc1Cl
+69,20,COc1cc(NC(=S)NCc2cccnc2)ccc1Cl
+70,0,NCC(O)COc1ccc(F)cc1
+70,1,NCC(O)COc1ccc(F)cc1
+70,2,CNC(=O)COc1cccc(O)c1
+70,3,CNC(=O)COc1ccc(O)cc1
+70,4,CNC(=O)COc1ccc(O)cc1
+70,5,CNC(=S)Oc1ccc(O)cc1
+70,6,CNC(=S)Oc1ccccc1
+70,7,CNC(=S)Oc1ccccc1
+70,8,CNC(=S)Oc1ccccc1
+70,9,CNC(=S)Oc1ccccc1
+70,10,CNC(=S)Oc1ccccc1
+70,11,S=C(Nc1ccc(Cl)cc1)Oc1ccccc1
+70,12,O=P(O)(O)C=C(O)O
+70,13,O=P(O)(O)C=C(O)O
+70,14,O=P(O)(O)C=C(O)O
+70,15,O=P(O)(O)C=C(O)O
+70,16,O=P(O)(O)C=C(O)O
+70,17,O=P(O)(O)C=C(O)O
+70,18,O=P(O)(O)C=C(O)O
+70,19,OC(Nc1ccccc1)=C(Cl)Cl
+70,20,OC(=C(Cl)Cl)n1ccnc1
+71,0,CC(C)(NC(=O)Cc1ccccc1)c1ccccc1
+71,1,CC(C)NCc1ccc(-c2ccccc2)cc1
+71,2,CC(C)NCc1ccc(Cl)cc1
+71,3,CC(C)NCc1ccc(Cl)cc1
+71,4,CC(C)NCc1ccc(Cl)cc1
+71,5,CC(C)NCc1ccc(Cl)cc1
+71,6,CC(C)NCc1ccccc1
+71,7,CC(C)NCc1ccccc1
+71,8,COC(=O)C=Cc1ccccc1
+71,9,COC(=O)C=Cc1ccccc1
+71,10,COC(=O)C=Cc1ccccc1
+71,11,COC(=O)C=Cc1ccccc1
+71,12,S=C(NCc1ccccc1)Nc1cccnc1
+71,13,S=C(NCc1ccccc1)Nc1cccnc1
+71,14,S=C(NCc1ccccc1)Nc1cccnc1
+71,15,S=C(NCc1cccnc1)Nc1ccccc1
+71,16,S=C(NCc1cccnc1)Nc1ccccc1
+71,17,S=C(NCc1cccnc1)Nc1ccccc1
+71,18,S=C(NCc1cccnc1)Nc1ccccc1
+71,19,O=C(NCc1cccnc1)c1ccccc1
+71,20,O=C(NCc1cccnc1)c1ccccc1
+72,0,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,1,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,2,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Nc1ccccc1Cl)c1ccco1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Nc1ccccc1Cl)c1ccco1
+72,9,O=C(Nc1ccccc1Cl)c1ccco1
+72,10,O=C(Nc1ccccc1Cl)c1ccco1
+72,11,O=C(Nc1ccccc1Cl)c1ccco1
+72,12,O=C(Nc1ccccc1Cl)c1ccco1
+72,13,O=C(Nc1ccccc1Cl)c1ccco1
+72,14,O=C(Nc1ccccc1Cl)c1ccco1
+72,15,O=C(Nc1ccccc1Cl)c1cccnc1
+72,16,O=C(Nc1ccccc1Cl)c1cccnc1
+72,17,O=C(Nc1ccccc1Cl)c1cccnc1
+72,18,O=C(NC1(c2ccccc2)CC1)c1cccnc1
+72,19,O=C(O)c1ccc(Cl)cc1
+72,20,O=C(O)c1ccc(Cl)cc1
+73,0,CC(CO)CNC(C)C(=O)O
+73,1,CC(CO)CNC(C)C(F)(F)F
+73,2,CC(CO)NCC(O)C(F)(F)F
+73,3,CC(CO)NCC(O)c1cccnc1
+73,4,CC(CO)NCC(O)c1cccnc1
+73,5,CC(CO)NCC(O)c1cccnc1
+73,6,CC(C)NC(CO)C(F)(F)F
+73,7,CC(C)NC(CO)C(F)(F)F
+73,8,CC(C)NC(CO)C(F)(F)F
+73,9,CC(C)NC(CO)C(F)(F)F
+73,10,CC(C)NC(CO)C(F)(F)F
+73,11,FC(F)(F)CNC(=S)Nc1cccnc1
+73,12,FC(F)(F)CNC(=S)Nc1cccnc1
+73,13,FC(F)(F)CNC(=S)Nc1cccnc1
+73,14,FC(F)(F)CNC(=S)Nc1cccnc1
+73,15,FC(F)(F)CNC(=S)Nc1cccnc1
+73,16,FC(F)(F)CNC(=S)Nc1cccnc1
+73,17,S=C(NCc1cccnc1)Nc1cccnc1
+73,18,S=C(NCc1cccnc1)Nc1cccnc1
+73,19,S=C(NCc1cccnc1)Nc1cccnc1
+73,20,S=C(NCc1cccnc1)Nc1cccnc1
+74,0,CN(CCO)Cc1cccc(C(=O)NC2CCCCCC2)c1
+74,1,CN(CCO)Cc1cccc(C(=O)N2CCCC2)c1
+74,2,CN(CCO)Cc1cccc(C(=O)N2CCCC2)c1
+74,3,CN(CCOc1ccccc1C(F)(F)F)Cc1ccccc1
+74,4,CN(CCOc1ccccc1C(F)(F)F)Cc1ccccc1
+74,5,CN(CCOc1ccccc1C(F)(F)F)Cc1ccccc1
+74,6,CN(C)CCN1c2ccccc2Sc2ccccc21
+74,7,O=C(NN=Cc1ccccc1Cl)c1cc2ccccc2o1
+74,8,O=C(NN=Cc1ccccc1Cl)c1cc2ccccc2o1
+74,9,O=C(NN=Cc1ccccc1Cl)c1cc2ccccc2o1
+74,10,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,11,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,12,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,13,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,14,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,15,O=C(NN=Cc1ccc(Cl)cc1)c1ccccn1
+74,16,O=C(NN=Cc1ccc(Cl)cc1)c1ccccn1
+74,17,O=C(NN=Cc1ccccn1)c1ccccc1
+74,18,O=C(NN=Cc1ccccn1)c1ccccc1
+74,19,O=C(NN=Cc1ccccn1)c1ccccc1
+74,20,O=C(NNc1nnc(-c2ccccn2)o1)c1ccccc1
+75,0,CN(C)C=CC(=O)c1ccccc1F
+75,1,CN(C)C=CC(=O)Nc1ccccc1F
+75,2,CN(C)C=Cc1ccccc1F
+75,3,CN(C)C=Cc1ccccc1F
+75,4,CN(C)C=Cc1ccccc1F
+75,5,O=C(NN=Cc1ccccc1F)Nc1ccccc1Cl
+75,6,O=C(NN=Cc1ccccc1F)Nc1ccccc1Cl
+75,7,O=C(NN=Cc1ccccc1F)Nc1ccccn1
+75,8,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,9,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,10,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,11,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,12,O=C(NN=Cc1ccccc1F)N1CCOCC1
+75,13,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,14,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,15,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,16,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,17,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,18,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,19,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,20,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+76,0,CN(C)CCCCCOc1ccccc1
+76,1,CN(C)CCCCCOc1ccccc1
+76,2,CNC(=O)CCCc1ccccc1
+76,3,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,4,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,5,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,6,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,7,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,8,O=C(NCCCc1ccccc1)c1ccccc1
+76,9,O=C(NCCCc1ccccc1)c1ccccc1
+76,10,O=C(NCCCc1ccccc1)c1ccccc1
+76,11,O=C(NCCCc1ccccc1)c1ccccc1
+76,12,O=C(NCCCc1ccccc1)c1ccccc1
+76,13,O=C(NCCCc1ccccc1)c1ccccc1
+76,14,O=C(NCCc1ccccc1)c1csnn1
+76,15,O=C(NCCc1ccccc1)c1csnn1
+76,16,O=C(NCCc1ccccc1)c1csnn1
+76,17,O=C(NCCc1ccccc1)c1cccnc1
+76,18,O=C(NCCc1ccccc1)c1cccnc1
+76,19,O=C(NCCc1ccccc1)c1cccnc1
+76,20,O=C(NCCc1ccccc1)c1cccnc1
+77,0,O=C(CCc1ccccc1)NN=Cc1ccco1
+77,1,O=C(CCc1ccccc1)NN=Cc1ccco1
+77,2,O=C(CCc1ccccc1Cl)NN=Cc1ccco1
+77,3,O=C(CCc1ccccc1Cl)Nc1ccccc1O
+77,4,O=C(CCc1ccccc1Cl)Nc1ccccc1O
+77,5,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,6,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,7,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,8,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,9,O=C(CCc1ccccc1Cl)Nc1ccccc1Cl
+77,10,O=C(CCc1ccccc1Cl)Nc1cccnc1
+77,11,O=C(CCc1ccccc1Cl)Nc1cccnc1
+77,12,O=C(CCc1ccccc1Cl)Nc1cccnc1
+77,13,O=C(Cc1ccccc1Cl)NCc1ccco1
+77,14,O=C(Cc1ccccc1Cl)NCc1cccnc1
+77,15,O=C(Cc1ccccc1Cl)Nc1cccnc1
+77,16,O=C(Cc1ccccc1Cl)Nc1cccnc1
+77,17,O=C(Cc1ccccc1Cl)Nc1cccnc1
+77,18,O=C(Cc1ccccc1Cl)Nc1cccnc1
+77,19,O=C(Cc1ccccc1Cl)Nc1cccnc1
+77,20,O=C(Cc1ccccc1Cl)Nc1cccnc1
+78,0,CC(C)(C)C(=O)N1CCCCC1c1ccc(F)cc1
+78,1,CC(C)(C)C(=O)N1CCC(c2ccc(F)cc2)CC1
+78,2,CC(C)(C)C(=O)N1CCC(c2ccc(F)cc2)CC1
+78,3,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,4,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,5,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,6,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,7,CC(C)(C)c1nc(-c2ccc(Cl)cc2)no1
+78,8,COC(=O)CC(C)n1cccn1
+78,9,COC(=O)CC(c1ccc(Cl)cc1)n1cccn1
+78,10,COC(Cc1ccc(Cl)cc1)C(N)=O
+78,11,COC(Cc1ccc(Cl)cc1)C(N)=O
+78,12,O=C(COc1ccc(Cl)cc1)NCc1cccnc1
+78,13,O=C(COc1ccc(Cl)cc1)NCc1cccnc1
+78,14,O=C(COc1ccc(Cl)cc1)Nc1cccnc1
+78,15,O=C(COc1ccc(Cl)cc1)Nc1cccnc1
+78,16,O=C(COc1ccc(Cl)cc1)Nc1cccnc1
+78,17,O=C(COc1cccnc1)Nc1ccc(Cl)cc1
+78,18,O=C(COc1cccnc1)Nc1ccc(Cl)cc1
+78,19,O=C(COc1cccnc1)N1CCOCC1
+78,20,O=C(COc1cccnc1)N1CCOCC1
+79,0,CC(C)=CCCC(C)=CCO
+79,1,CC(C)=CCCC(C)=CCO
+79,2,CC(C)=CCCC(C)=CCO
+79,3,CC(C)=CCCC(C)=CCO
+79,4,COc1cc(C=CC(=O)c2ccccc2)c(OC)c(OC)c1
+79,5,COc1cc(C=CC(=O)c2ccccc2)c(OC)c(OC)c1
+79,6,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,7,COc1ccc(OC)c(OC)c1C=CC(=O)c1ccccc1
+79,8,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,9,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,10,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,11,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,12,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,13,COc1ccc(OC)c(OC)c1C=CC(C)=O
+79,14,COc1cc(OC)c(OC)c(C=CC(C)=O)c1Cl
+79,15,COc1cc(OC)c(OC)c(C=CC(C)=O)c1Cl
+79,16,OCC(Cc1ccccc1)Oc1cccnc1
+79,17,OCC(Cc1ccccc1)Oc1cccnc1
+79,18,OCC(Cc1ccccc1)n1ccnc1
+79,19,O=C(NCCc1cccnc1)c1ccccc1
+79,20,O=C(OCCc1cccnc1)c1ccccc1
+80,0,O=C(C=Cc1c(O)cc(O)cc1O)Nc1ccccc1
+80,1,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1Br
+80,2,O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccccc1Br
+80,3,O=C(NCc1ccccc1Br)c1ccccc1[N+](=O)[O-]
+80,4,O=C(NCc1ccccc1Br)c1ccccc1[N+](=O)[O-]
+80,5,O=[N+]([O-])c1ccccc1C=CS(=O)(=O)Nc1ccccc1
+80,6,O=[N+]([O-])c1ccccc1C=CS(=O)(=O)Nc1ccccc1
+80,7,O=S(=O)(C=Cc1ccccc1Cl)Nc1ccccc1
+80,8,O=S(=O)(NCc1ccccc1Br)c1ccccc1
+80,9,O=S(=O)(NCc1c(Cl)cccc1Cl)c1ccccc1
+80,10,O=S(=O)(NCc1c(Cl)cccc1Cl)c1cccs1
+80,11,O=S(=O)(NCc1c(Cl)cccc1Cl)c1cccs1
+80,12,O=S(=O)(NCc1c(Cl)cccc1Cl)c1cccs1
+80,13,O=S(=O)(Nc1ccccc1Cl)c1ccccc1
+80,14,O=S(=O)(Nc1ccccc1Cl)c1ccccc1
+80,15,O=S(=O)(Nc1ccccc1Cl)c1ccccc1
+80,16,O=S(=O)(Nc1ccccc1Cl)c1cccs1
+80,17,O=S(=O)(Nc1ccccc1Cl)c1cccs1
+80,18,O=S(=O)(Nc1ccccc1Cl)c1cccs1
+80,19,O=S(=O)(Nc1ccccc1Cl)c1cccs1
+80,20,O=S(=O)(Nc1ccccc1Cl)c1cccs1
+81,0,COc1ccccc1NC(=O)c1cccc(COc2ccc3ccccc3c2)c1
+81,1,COc1ccccc1NC(=O)c1ccccc1CN(C)C1CCOCC1
+81,2,COc1ccccc1NC(=O)c1ccccc1OCc1ccc(Cl)cc1
+81,3,COc1ccccc1NC(=O)c1ccccc1OCc1ccccc1
+81,4,COc1ccccc1NC(=O)c1ccccc1OCc1ccccc1
+81,5,COc1ccccc1NC(=O)c1ccccc1OCc1ccccc1
+81,6,COc1ccccc1NC(=O)c1ccccc1OCc1ccccc1
+81,7,COc1ccccc1NC(=O)c1ccccc1OCc1ccccc1
+81,8,COc1ccccc1NC(=O)c1ccccc1Nc1ncccn1
+81,9,COc1ccccc1NC(=S)Nc1ccccc1C(=O)O
+81,10,COc1ccccc1NC(=S)Nc1ccccc1C(=O)O
+81,11,COc1ccccc1NC(=S)Nc1ccccc1C(=O)O
+81,12,COc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F
+81,13,COc1ccccc1NC(=S)Nc1nc(C)cc(C)n1
+81,14,COc1ccccc1NC(=S)Nc1nc(C)cc(C)n1
+81,15,COc1ccccc1NC(=S)NCc1ccccc1Cl
+81,16,COc1ccccc1NC(=S)NCc1ccccc1Cl
+81,17,COc1ccccc1NC(=S)NCc1ccccn1
+81,18,COc1cccc(NC(=S)NCc2cccnc2)c1
+81,19,COc1cccc(NC(=S)NCc2cccnc2)c1
+81,20,COc1cccc(NC(=S)NCc2cccnc2)c1
+82,0,COc1cccc(C=Cc2ccc(-n3ccnc3)cc2)c1
+82,1,COc1cccc(C=Cc2ccc(-n3ccnc3)cc2)c1
+82,2,COc1cccc(C=Cc2ccc(-n3ccnc3)cc2)c1
+82,3,COc1cccc(CNC(=O)c2ccccc2)c1
+82,4,COc1cccc(CNC(=N)c2ccccc2)c1
+82,5,COc1cccc(CNC(=N)c2ccncc2)c1
+82,6,COc1cccc(CNC(=N)c2ccncc2)c1
+82,7,N#Cc1cccc(C(=O)Nc2ccccc2)c1
+82,8,N#Cc1cccc(C(=O)Nc2cccnc2)c1
+82,9,N#Cc1cccc(C2(Nc3ccccc3)CCCCC2)c1
+82,10,N#Cc1cccc(C2(n3ccnc3)CCCCC2)c1
+82,11,N#Cc1cccc(NC(=O)c2cccnc2)c1
+82,12,N#Cc1cccc(NC(=O)c2cccnc2)c1
+82,13,N#Cc1cccc(NC(=O)c2cccnc2)c1
+82,14,N#Cc1cccc(Nc2cccnc2)c1
+82,15,N#Cc1cccc(Nc2cccnc2)c1
+82,16,N#Cc1cccc(Nc2cccnc2)c1
+82,17,N#Cc1cccc(Nc2cccnc2)c1
+82,18,N#Cc1cccc(Nc2cccnc2)c1
+82,19,N#Cc1cccc(Nc2cccnc2)c1
+82,20,N#Cc1cccc(-n2ccnc2)c1
+83,0,CC(CC(=O)Nc1ccc2ccccc2n1)=NO
+83,1,Cc1nonc1CC(=O)NC(C)c1ccccc1Cl
+83,2,Cc1nonc1CC(=O)NC(C)c1ccncc1
+83,3,Cc1nonc1CC(=O)NC(C)c1ccncc1
+83,4,Cc1nonc1CC(=O)NC(C)c1ccncc1
+83,5,Cc1nonc1CC(=O)NC(C)c1ccncc1
+83,6,Cc1nonc1CC(=O)NC(C)c1ccncc1
+83,7,Cc1nonc1CC(=O)NC(C)c1ccncc1
+83,8,Cc1nonc1CC(=O)Nc1cccnc1Cl
+83,9,Cc1nonc1CC(=O)Nc1cccnc1Cl
+83,10,Cc1nonc1CC(=O)Nc1cccnc1Cl
+83,11,Cc1nonc1CC(=O)N(C)c1cccnc1
+83,12,Cc1nonc1CC(=O)N(C)C
+83,13,Cc1nonc1C(=O)NC(C)c1cccnc1
+83,14,S=C(NCc1cccnc1Cl)Nc1cccnc1
+83,15,S=C(NCc1cccnc1Cl)Nc1cccnc1
+83,16,S=C(NCc1cccnc1Cl)Nc1cccnc1
+83,17,S=C(NCc1cccnc1Cl)Nc1cccnc1
+83,18,S=C(NCc1cccnc1Cl)Nc1cccnc1
+83,19,S=C(NCc1cccnc1Cl)n1cncn1
+83,20,S=C(NCc1cccnc1Cl)n1cncn1
+84,0,CN(C)CC=Cc1cc(Cl)ccc1O
+84,1,CN(C)CC=Cc1cc(Cl)ccc1O
+84,2,CN(C)CC=Cc1cc(Cl)cc(Cl)c1
+84,3,CN(C)CC=Cc1cc(Cl)cc(Cl)c1
+84,4,O=C(NCc1cccc(Cl)c1)c1cccc(Cl)c1
+84,5,O=C(NCc1cccc(Cl)c1)c1cccc(Cl)c1
+84,6,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,7,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,8,O=C(NCc1cccc(Cl)c1)c1ccco1
+84,9,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,10,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,11,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,12,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,13,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,14,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,15,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,16,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,17,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,18,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,19,O=C(NCc1cccc(Cl)c1)c1cccnc1
+84,20,O=C(NCc1ccc(Cl)cc1)c1cccnc1
+85,0,CC1(C)CCC(C(=O)N2c3ccccc3C(Oc3ccc(Cl)cc3)CC2CO)NC1
+85,1,COC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccc(OC)c(OC)c1
+85,2,COC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccc(OC)c(OC)c1
+85,3,COC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccc(OC)c(OC)c1
+85,4,COC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2[nH]1
+85,5,COC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2[nH]1
+85,6,COC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2[nH]1
+85,7,COC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2[nH]1
+85,8,COC(=O)c1cc2cc(OCc3ccc4ccccc4n3)ccc2[nH]1
+85,9,COC1CCC(COc2ccc(-c3ccc(Cl)cc3)cn2)C2(CCOC2)C1
+85,10,COC1CCC2(COc3ccc(C(N)=O)cn3)c3ccc(Cl)cc3NC2C1
+85,11,COc1ccc2oc(C(=O)N3CCC(C)CC3)c(C)c2c1
+85,12,COc1ccc2oc(C(=O)N3CCC(C)CC3)c(C)c2c1
+85,13,COc1ccc2oc(C(=O)N3CCC(C)CC3)c(C)c2c1
+85,14,O=C(Nn1nc(-c2ccco2)cc1-c1ccc(Cl)cc1)c1ccccn1
+85,15,O=C(Nn1nc(-c2ccco2)cc1-c1ccc(Cl)cc1)c1ccccn1
+85,16,O=C(Oc1cncc(-c2ccc(Cl)cc2)c1)c1ccco1
+85,17,O=C(Oc1cncc(-c2ccc(Cl)cc2)c1)c1ccco1
+85,18,O=C(Oc1cncc(-c2ccc(Cl)cc2)c1)c1ccco1
+85,19,O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1Cl
+85,20,O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1Cl
+86,0,COc1ccccc1-c1cc(C)c(O)cc1C
+86,1,COc1ccccc1-c1cc(C)c(O)cc1O
+86,2,COc1ccccc1-c1cc(C)c(O)c(OC)c1
+86,3,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,4,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,5,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,6,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,7,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,8,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,9,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,10,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,11,O=C(c1cccc(F)c1)N1CCCc2ccccc21
+86,12,O=C(c1cccc(F)c1)N1CCCCC1
+86,13,O=C(c1cccc(F)c1)N1CCCCC1
+86,14,O=C(c1cccc(F)c1)N1CCCCC1
+86,15,O=C(c1cccc(F)c1)N1CCCCC1
+86,16,O=C(c1nc(Cl)[nH]c1Cl)N1CCCC1
+86,17,O=C(c1c[nH]c(Cl)n1)N1CCOCC1
+86,18,O=C(Nc1cccnc1)c1ccc(F)cc1
+86,19,O=C(Nc1cccnc1)c1ccc(F)cc1
+86,20,O=C(O)c1c[nH]cn1
+87,0,C=CC(=O)NCCc1c(O)c(O)c(O)c(O)c1CC
+87,1,C=CC(=O)NCC(c1ccccc1)N(C)C
+87,2,C=CC(C)(O)CCN(C)c1ccccc1
+87,3,C=CC(C)=CC=CC(C)=CC(=O)O
+87,4,C=CC(C)=CC=CC(C)=CC(=O)O
+87,5,COc1c(O)cc(C(=O)Nc2ccccc2)c(C)c1C
+87,6,COc1c(C)c(C)c(C)c(N=C=S)c1O
+87,7,COc1c(C)c(C)c(C)c(N=C=S)c1O
+87,8,COc1c(C)c(C)c(C)c(NC(=S)NCc2ccccc2)c1C
+87,9,COc1c(C)c(C)c(C)c(NC(=S)NCc2ccccc2)c1O
+87,10,COCC(CN)C(=O)O
+87,11,O=C(CSCc1ccccc1)NC(=S)Nc1ccccc1
+87,12,O=C(CSc1nncs1)Nc1ccccc1
+87,13,O=C(CSc1nncs1)Nc1ccccc1
+87,14,O=C(CSc1nncs1)Nc1ccccc1
+87,15,O=C(CSc1nncs1)Nc1ccccc1
+87,16,O=C(CSc1nncs1)Nc1ccccc1
+87,17,O=C(CSc1nncs1)Nc1ccccc1
+87,18,O=C(CSc1nncs1)Nc1ccccc1
+87,19,O=C(OCCn1cncn1)c1ccccc1
+87,20,N#CC(=Cc1cccnc1)[N+](=O)[O-]
+88,0,COc1ccccc1CN(Cc1cccc(C(=O)O)c1)C1CCc2cc(OC)c(OC)cc21
+88,1,COc1ccccc1CN(Cc1cccc(C(=O)O)c1)C1CCc2cc(OC)c(OC)cc21
+88,2,COc1ccccc1CN(Cc1ccc(C(=O)O)c(OC)c1)C1CCc2ccccc21
+88,3,COc1ccccc1CN(Cc1ccc(C(=O)O)c(OC)c1)C1CCc2ccccc21
+88,4,COc1ccc2c(c1)CCCC2N(Cc1ccc(C(=O)O)cc1Cl)Cc1ccccc1OC
+88,5,COc1ccccc1CN(Cc1ccc(C(=O)O)cc1Cl)C1CCCc2ccccc21
+88,6,COc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccc(Br)c2)c1
+88,7,COc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccc(Cl)c2)c1
+88,8,COc1cccc(CN(Cc2cccc(Cl)c2)C(=O)C2COc3ccccc3O2)c1
+88,9,COc1cccc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)C3CS(=O)(=O)CC32)c1
+88,10,COc1cccc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1OC
+88,11,COc1cccc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1OC
+88,12,COc1cccc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1OC
+88,13,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)s1
+88,14,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)s1
+88,15,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)nc1
+88,16,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)nc1
+88,17,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)nc1
+88,18,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)nc1
+88,19,O=C(OCc1n[nH]c(-c2ccc(Cl)cc2)n1)C1CC1
+88,20,O=C(OCc1nc(C2CC2)n(-c2ccccc2)n1)c1cccc(Cl)c1
+89,0,N=C(N)NN=C(c1ccccc1)c1ccccc1Cl
+89,1,N=C(N)NN=C(c1ccccc1)c1ccccc1Cl
+89,2,O=C(NN=Cc1ccccc1Cl)c1ccccc1O
+89,3,O=C(NN=Cc1ccccc1Cl)c1c(O)cccc1O
+89,4,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,5,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,6,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,7,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,8,O=C(NN=Cc1ccccc1Cl)C(F)(F)F
+89,9,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,10,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,11,O=C(NNC(=S)c1ccccc1)c1ccccc1Cl
+89,12,O=C(NNC(=S)c1ccccc1)c1cccnc1
+89,13,O=C(NNC(=S)Nc1ccccc1Cl)c1cccnc1
+89,14,O=C(NNC(=S)Nc1ccccc1Cl)c1cccnc1
+89,15,O=C(NNC(=S)Nc1ccccc1Cl)c1cccnc1
+89,16,O=C(NC(c1ccccc1)c1cccnc1)[N+](=O)[O-]
+89,17,O=C(NC(c1ccccc1)c1cccnc1)[N+](=O)[O-]
+89,18,O=C(NC(c1ccccc1)c1cccnc1)[N+](=O)[O-]
+89,19,O=C(NC(c1ccccc1)c1cccnc1)[N+](=O)[O-]
+89,20,O=C(NC(c1ccccc1)c1cccnc1)[N+](=O)[O-]
+90,0,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OC
+90,1,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OC
+90,2,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
+90,3,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
+90,4,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
+90,5,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,6,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,7,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,8,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,9,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,10,COc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1
+90,11,COc1ccc(S(=O)(=O)N(C)C)cc1
+90,12,COc1ccc(S(=O)(=O)N(C)C)cc1
+90,13,COc1ccc(S(=O)(=O)N(C)C)cc1
+90,14,COc1ccc(S(=O)(=O)N(C)C)cc1
+90,15,COc1ccc(S(=O)(=O)N(C)C)cc1
+90,16,O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
+90,17,O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
+90,18,O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
+90,19,O=C(Oc1ccc(Cl)cc1Cl)c1ccccn1
+90,20,O=C(Oc1ccc(Cl)cc1Cl)c1ccccn1
+91,0,N=C(CCC(=O)O)N1CCCC(Oc2ccc(F)c(F)c2)C1
+91,1,N=C(CCC(=O)O)N1CCCC(Oc2ccc(F)c(F)c2)C1
+91,2,N=C(CC1CCC(O)CC1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+91,3,N=C(CC1CCC(O)CC1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+91,4,CS(=O)(=O)CCC1CC(O)C2(O)OC(CO)C(O)C(O)C2O1
+91,5,CC1(C)CC=C2C(C)(C)C(O)CC(OC(=O)CCS(C)(=O)=O)C2(C)C1
+91,6,CS(=O)(=O)CCC(=O)OC1CC2(CCC(O)CC2)C2(CCCN2)C(c2ccc(F)cc2)(c2ccc(F)cc2)C1O
+91,7,CS(=O)(=O)CCC(=O)OC1CCC2(CCCN2)C(c2ccc(F)cc2)(c2ccc(F)cc2)C1
+91,8,CS(=O)(=O)CCC(O)C#Cc1ccc(F)c(F)c1
+91,9,CS(=O)(=O)CCC(O)C#Cc1ccc2ccccc2n1
+91,10,CS(=O)(=O)CC#Cc1cnc(O)nc1O
+91,11,CS(=O)(=O)CC#Cc1cnc(O)nc1O
+91,12,CS(=O)(=O)CC#CC(O)(c1ccccn1)C1CCC1
+91,13,CS(=O)(=O)CC#CC(O)(c1ccccn1)C1CCC1
+91,14,CS(=O)(=O)CC#CC(O)(c1ccccn1)C1CCC1
+91,15,CS(=O)(=O)CC1CCS(=O)(=O)C1
+91,16,CS(=O)(=O)CC1CCS(=O)(=O)C1
+91,17,CS(=O)(=O)CC1CCS(=O)(=O)C1
+91,18,CS(=O)(=O)Cc1nonc1O
+91,19,O=S(=O)(c1ccc(Cl)nc1)C(F)(F)C(F)F
+91,20,O=S(=O)(c1ccc(Cl)nc1)C(F)(F)C(F)F
+92,0,CCC(C)C(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(C(F)(F)F)c1
+92,1,CCC(C)C(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(C(F)(F)F)c1
+92,2,CCC(C)C(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(C(F)(F)F)c1
+92,3,CCC(C)C(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(C(F)(F)F)c1
+92,4,CC(C)CN(Cc1csc(-c2ccccc2)n1)c1cccc(C(F)(F)F)c1
+92,5,CC(C)CN(Cc1csc(-c2ccccc2)n1)c1cccc(C(F)(F)F)c1
+92,6,CC(C)CN(Cc1csc(-c2ccccc2)n1)c1cccc(C(F)(F)F)c1
+92,7,CC(C)CN(Cc1ccccc1-c1ccc(-c2nn[nH]n2)cc1)c1nccs1
+92,8,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,9,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,10,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,11,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,12,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,13,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,14,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,15,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,16,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,17,CC(C)CN1CCOC(c2ccnc(-c3ccccc3)n2)C1
+92,18,CC(C)CN1CCOC(c2nc(-c3ccccc3)n[nH]2)C1
+92,19,CC(C)CN1CCOC(c2nc(-c3ccccc3)n[nH]2)C1
+92,20,COc1ccc(C(Cn2cncn2)c2ccccc2)cc1
+93,0,Cc1cccc(C)c1NC(=O)c1cc2ccccc2cc1O
+93,1,Cc1cccc(C)c1NC(=O)c1cc2ccccc2cc1O
+93,2,Cc1cccc(C)c1N=C(S)NCCCN1CCOCC1
+93,3,Cc1ccc(C)c(N=C(S)NCCCN2CCOCC2)c1
+93,4,COc1ccc(C=NNC(=O)c2ccccc2Cl)cc1CN(C)C
+93,5,COc1ccc(C=NNC(=O)c2ccccc2Cl)cc1O
+93,6,COc1ccc(C=NNC(=S)NCc2ccccc2)cc1OC
+93,7,COc1ccc(C=NNC(=S)NCc2ccccc2)cc1OC
+93,8,COc1ccc(C=NNC(=S)NCc2ccccc2)cc1OC
+93,9,COc1ccc(C=NNC(=S)NCc2ccccn2)cc1O
+93,10,COc1ccc(C=NNC(=S)NCc2cccnc2)cc1O
+93,11,COc1ccc(C=NNC(=S)NCc2cccnc2)cc1
+93,12,COc1cc(OC)c(OC)cc1C=NNC(=S)Nc1ccccn1
+93,13,COc1cc(Cl)c(C=NNC(N)=S)c(OC)c1
+93,14,COc1cc(Cl)c(C=NNC(N)=S)c(OC)c1
+93,15,COc1ccc(C=NNC(N)=S)cc1
+93,16,COc1ccc(C=NNC(N)=S)cc1
+93,17,COc1ccc(C=NNC(N)=S)cc1
+93,18,COc1ccc(C=NNC(N)=S)cc1
+93,19,COc1ccc(CNC(C)CCl)cc1
+93,20,COc1ccc(CNC(C)(C)C)cc1
+94,0,O=C(C=Cc1cccc(O)c1)N1CCCCC1
+94,1,O=C(C=Cc1cccc(O)c1)N1CCCCC1
+94,2,O=C(C=Cc1cccc(O)c1)N1CCCCC1
+94,3,O=C(C=Cc1ccccc1F)N1CCCCC1
+94,4,O=C(C=Cc1ccccc1F)N1CCCCC1
+94,5,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+94,6,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+94,7,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+94,8,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+94,9,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+94,10,O=C(COc1cccc(Cl)c1)N1CCOCC1
+94,11,O=C(COc1cccc(Cl)c1)N1CCOCC1
+94,12,O=C(COc1cccc(Cl)c1)N1CCOCC1
+94,13,O=C(COc1ccc(Cl)cc1)N1CCOCC1
+94,14,O=C(COc1ccc(Cl)cc1)N1CCOCC1
+94,15,O=C(COc1ccc(Cl)cc1)N1CCOCC1
+94,16,O=C(COc1ccc(Cl)cc1)N1CCOCC1
+94,17,O=C(c1cccnc1)N1CCOCC1
+94,18,O=C(c1cccnc1)N1CCOCC1
+94,19,O=C(c1cccnc1)N1CCOCC1
+94,20,O=C(c1cccnc1)N1CCOCC1
+95,0,NCC(=O)NCc1ccc2ncccc2c1
+95,1,NCC(=O)NCc1ccc2ncccc2c1
+95,2,NCCC(=O)Nc1ccc2ncccc2c1
+95,3,NCCC(=O)Nc1ccc2ncccc2c1
+95,4,NCCC(=O)Nc1ccc(Cl)cc1
+95,5,NCCC(=O)Nc1ccc2ccccc2n1
+95,6,NCCC(=O)Nc1ccc(Br)cn1
+95,7,NCCC(=O)Nc1ccc(Br)cn1
+95,8,NCCC(=O)Nc1ccc(Br)cn1
+95,9,NCCC(O)c1ccc(Cl)cc1
+95,10,NCCC(O)c1ccccn1
+95,11,CNC(=O)c1ccc(OC)cn1
+95,12,CNC(=O)c1ccc(OC)cn1
+95,13,CNC(=O)c1ccc(OC)cn1
+95,14,CNC(=O)c1ccc(OC)cn1
+95,15,CNC(=O)c1ccc(OC)nc1
+95,16,CNC(=O)c1ccc(OC)nc1
+95,17,CNC(=O)c1ccc(Cl)nc1
+95,18,FC(F)Cn1ccnc1
+95,19,FC(F)Cn1ccnc1
+95,20,FC(F)Cn1ccnc1
+96,0,CCOC(=O)C1C(c2ccccc2OC)CC(NC(=O)c2ccccc2)C1c1cccc(OC)c1
+96,1,CCOC(=O)C12CCCN(Cc3cccc(OC)c3)CC1CN(Cc1ccccc1)C2
+96,2,CCOC(=O)C12CCCN(Cc3ccccc3OC)CC1CN(Cc1ccccc1)C2
+96,3,CCOC(=O)C12CCCN(Cc3ccccc3OC)CC1CN(Cc1ccccc1)C2
+96,4,CCOC(=O)C12CCCN(Cc3ccccc3OC)CC1CN(Cc1ccccc1)C2
+96,5,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,6,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,7,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,8,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,9,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,10,COc1cc(C=NNC(=O)c2ccccc2O)ccc1O
+96,11,COc1ccc(C=NNC(=O)c2ccccc2O)cc1
+96,12,COc1ccc(C=NNC(=O)c2ccccc2Cl)cc1
+96,13,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1
+96,14,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1
+96,15,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1
+96,16,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1
+96,17,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1
+96,18,COc1ccc(C=NNC(=S)Nc2ccccc2)cc1
+96,19,COc1ccc(C=NNC(=S)Nc2cccnc2)cc1
+96,20,N#Cc1cncn1Cc1ccccc1Cl
+97,0,O=C(Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
+97,1,O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(O)cc1
+97,2,O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1
+97,3,O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1
+97,4,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,5,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,6,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,7,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,8,O=C(Cc1ccc(Cl)c(Cl)c1)c1cccnc1
+97,9,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccnc1
+97,10,O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1
+97,11,O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1
+97,12,O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1
+97,13,O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1
+97,14,O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1
+97,15,O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1
+97,16,C#Cc1ccc(C(C)(Cl)Cl)cc1
+97,17,C#Cc1ccc(C(C)(Cl)Cl)cc1
+97,18,C#Cc1ccc(C(C)(Cl)Cl)cc1
+97,19,C#Cc1ccc(C(C)(Cl)Cl)cc1
+97,20,C#Cc1ccc(C(C)(Cl)Cl)cc1
+98,0,COc1cc(CNCCc2ccccc2)cc(OC)c1OC
+98,1,COc1cc(CNCCc2ccccc2)cc(OC)c1OC
+98,2,COc1cc(OC)c(OC)c(CNCCc2ccccc2)c1OC
+98,3,COc1cc(OC)c(OC)c(CNCCc2ccccc2)c1OC
+98,4,COc1cc(CNCCc2ccccc2)c(OC)c(OC)c1
+98,5,COc1cc(CNCCc2ccccc2)c(OC)c(OC)c1
+98,6,COc1cc(CNCCc2ccccc2)c(OC)c(OC)c1
+98,7,O=C(NCCc1ccccc1)c1ccccc1O
+98,8,O=C(NCCc1ccccc1)c1ccccc1O
+98,9,O=C(NCCc1ccccc1)c1ccccc1O
+98,10,O=C(NCCc1ccccc1)c1ccccc1O
+98,11,O=C(NCCc1ccccc1)c1ccccc1O
+98,12,O=C(NCCc1ccccc1)c1ccccc1O
+98,13,O=C(NCCc1ccccc1)Nc1ccccc1
+98,14,O=C(NCCc1ccccc1)Nc1ccccc1
+98,15,O=C(NCCc1ccccc1)Nc1ccccc1
+98,16,O=C(NCCc1ccccc1)Nc1ccccc1
+98,17,O=C(NCCc1ccccc1)Nc1ccccc1
+98,18,O=C(NCCc1ccccc1)Nc1ccccc1
+98,19,O=C(NCCc1ccccc1)Nc1ccccc1
+98,20,O=C(NCCc1ccccc1)Nc1ccccc1
+99,0,CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
+99,1,CC1(C(=O)Nc2ccccc2Cl)CCN1C(=O)c1ccc2c(c1)OCCO2
+99,2,CC1(C(=O)Nc2ccccc2Cl)CCN1C(=O)c1ccc2c(c1)OCCO2
+99,3,CC1(C(=O)Nc2ccccc2Cl)CCN1C(=O)c1ccc2c(c1)OCCO2
+99,4,CC1(C(=O)Nc2cccc(Cl)c2)CCN1C(=O)C1CCCCC1
+99,5,CC1(C(=O)Nc2cccc(Cl)c2)CCN1C(=O)C1CCCCC1
+99,6,CC1(C(=O)Nc2cccc(Cl)c2)CCN1C(=O)C1CCCCC1
+99,7,CC1(C(=O)Nc2cccc(Cl)c2)CCN1C(=O)C1CCCCC1
+99,8,CC1(C(=O)Nc2cccc(Cl)c2)CCN1C(=O)C1CCCCC1
+99,9,CC(C(=O)Nc1cccc(Cl)c1Cl)N1CCCCC1c1cccs1
+99,10,CC(C(=O)Nc1cccc(Cl)c1Cl)N1CCCCC1
+99,11,CC(C(=O)Nc1cccc(Cl)c1Cl)n1ccnc1
+99,12,CC(C(=O)N1CCN(c2ccccc2Cl)CC1)n1cncn1
+99,13,CC(C(=O)N1CCN(c2ccccc2Cl)CC1)n1cncn1
+99,14,CC(C(=O)N1CCN(c2ccccc2Cl)CC1)n1cncn1
+99,15,COC(=O)c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
+99,16,COC(=O)c1cccc(N2CCN(C(C)=O)CC2)c1
+99,17,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)cc1Cl
+99,18,COC(=O)c1ncn(-c2ccccc2Cl)n1
+99,19,COC(=O)c1nc2scc(C)n2n1
+99,20,COC(=O)c1nc2scc(C)n2n1
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2e976a6c616b7c49188c92142bdc500e2698ebb8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/output.txt
@@ -0,0 +1,746 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=Direction_Embedding_03 --contrastive_SSL=contrastive_SSL_01 --alpha_step_option=first_last --alpha_step_option_random_num=20 --SSL_noise_level=0.1 --alpha_01=2 --alpha_02=0 --alpha_03=0 --output_folder=results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100
+Sat Aug 27 07:57:57 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=0.1, alpha=3.0, alpha_01=2.0, alpha_02=0.0, alpha_03=0.0, alpha_split_num=21, alpha_step_option='first_last', alpha_step_option_random_num=20, atom_vocab=<hgraph.vocab.Vocab object at 0x2b33b4862150>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_01', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='Direction_Embedding_03', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 21.86 seconds, Data: Sat Aug 27 07:59:21 2022
+Loading from results_manipulation/chembl/contrastive_SSL_01_Direction_Embedding_03/10_100_first_last_20_2_0_0_0.1_100/generated_latent_z.npy.
+alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
+
  0%|          | 0/100 [00:00<?, ?it/s]epoch: 0	loss: 2.1614945702179096
+
  1%|          | 1/100 [00:00<00:27,  3.67it/s]epoch: 1	loss: 2.1586844414277016
+
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+
  3%|▎         | 3/100 [00:00<00:19,  5.01it/s]epoch: 3	loss: 2.1531298297386163
+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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100%|██████████| 100/100 [00:14<00:00,  7.02it/s]
100%|██████████| 100/100 [00:14<00:00,  6.99it/s]
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+         -6.6426e-02, -6.4497e-02]], device='cuda:0')
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+invalid count: 0
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+(4, 0)	tanimoto	direction-2	success ratio: 8.0
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+invalid count: 0
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+(2, 0.2)	tanimoto	direction-3	success ratio: 71.0
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+invalid count: 0
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+(2, 0)	qed	direction-2	success ratio: 0.0
+(2, 0.2)	qed	direction-2	success ratio: 10.0
+(3, 0)	qed	direction-2	success ratio: 0.0
+(3, 0.2)	qed	direction-2	success ratio: 10.0
+(4, 0)	qed	direction-2	success ratio: 0.0
+(4, 0.2)	qed	direction-2	success ratio: 10.0
+(5, 0)	qed	direction-2	success ratio: 0.0
+(5, 0.2)	qed	direction-2	success ratio: 10.0
+invalid count: 0
+(2, 0)	qed	direction-3	success ratio: 3.0
+(2, 0.2)	qed	direction-3	success ratio: 16.0
+(3, 0)	qed	direction-3	success ratio: 2.0
+(3, 0.2)	qed	direction-3	success ratio: 15.0
+(4, 0)	qed	direction-3	success ratio: 1.0
+(4, 0.2)	qed	direction-3	success ratio: 14.0
+(5, 0)	qed	direction-3	success ratio: 0.0
+(5, 0.2)	qed	direction-3	success ratio: 13.0
+invalid count: 0
+(2, 0)	qed	direction-4	success ratio: 0.0
+(2, 0.2)	qed	direction-4	success ratio: 9.0
+(3, 0)	qed	direction-4	success ratio: 0.0
+(3, 0.2)	qed	direction-4	success ratio: 9.0
+(4, 0)	qed	direction-4	success ratio: 0.0
+(4, 0.2)	qed	direction-4	success ratio: 9.0
+(5, 0)	qed	direction-4	success ratio: 0.0
+(5, 0.2)	qed	direction-4	success ratio: 9.0
+invalid count: 0
+(2, 0)	qed	direction-5	success ratio: 1.0
+(2, 0.2)	qed	direction-5	success ratio: 8.0
+(3, 0)	qed	direction-5	success ratio: 1.0
+(3, 0.2)	qed	direction-5	success ratio: 8.0
+(4, 0)	qed	direction-5	success ratio: 1.0
+(4, 0.2)	qed	direction-5	success ratio: 8.0
+(5, 0)	qed	direction-5	success ratio: 1.0
+(5, 0.2)	qed	direction-5	success ratio: 8.0
+invalid count: 0
+(2, 0)	qed	direction-6	success ratio: 1.0
+(2, 0.2)	qed	direction-6	success ratio: 8.0
+(3, 0)	qed	direction-6	success ratio: 1.0
+(3, 0.2)	qed	direction-6	success ratio: 8.0
+(4, 0)	qed	direction-6	success ratio: 1.0
+(4, 0.2)	qed	direction-6	success ratio: 8.0
+(5, 0)	qed	direction-6	success ratio: 1.0
+(5, 0.2)	qed	direction-6	success ratio: 8.0
+invalid count: 0
+(2, 0)	qed	direction-7	success ratio: 3.0
+(2, 0.2)	qed	direction-7	success ratio: 16.0
+(3, 0)	qed	direction-7	success ratio: 3.0
+(3, 0.2)	qed	direction-7	success ratio: 16.0
+(4, 0)	qed	direction-7	success ratio: 2.0
+(4, 0.2)	qed	direction-7	success ratio: 15.0
+(5, 0)	qed	direction-7	success ratio: 0.0
+(5, 0.2)	qed	direction-7	success ratio: 13.0
+invalid count: 0
+(2, 0)	qed	direction-8	success ratio: 0.0
+(2, 0.2)	qed	direction-8	success ratio: 3.0
+(3, 0)	qed	direction-8	success ratio: 0.0
+(3, 0.2)	qed	direction-8	success ratio: 3.0
+(4, 0)	qed	direction-8	success ratio: 0.0
+(4, 0.2)	qed	direction-8	success ratio: 3.0
+(5, 0)	qed	direction-8	success ratio: 0.0
+(5, 0.2)	qed	direction-8	success ratio: 3.0
+invalid count: 0
+(2, 0)	qed	direction-9	success ratio: 1.0
+(2, 0.2)	qed	direction-9	success ratio: 8.0
+(3, 0)	qed	direction-9	success ratio: 1.0
+(3, 0.2)	qed	direction-9	success ratio: 8.0
+(4, 0)	qed	direction-9	success ratio: 1.0
+(4, 0.2)	qed	direction-9	success ratio: 8.0
+(5, 0)	qed	direction-9	success ratio: 1.0
+(5, 0.2)	qed	direction-9	success ratio: 8.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0): 1.0, ('tanimoto', 0, 2, 0.2): 42.0, ('tanimoto', 0, 3, 0): 1.0, ('tanimoto', 0, 3, 0.2): 42.0, ('tanimoto', 0, 4, 0): 1.0, ('tanimoto', 0, 4, 0.2): 42.0, ('tanimoto', 0, 5, 0): 1.0, ('tanimoto', 0, 5, 0.2): 42.0, ('tanimoto', 1, 2, 0.2): 48.0, ('tanimoto', 1, 3, 0.2): 48.0, ('tanimoto', 1, 4, 0.2): 48.0, ('tanimoto', 1, 5, 0.2): 47.0, ('tanimoto', 1, 2, 0): 12.0, ('tanimoto', 1, 3, 0): 12.0, ('tanimoto', 1, 4, 0): 12.0, ('tanimoto', 1, 5, 0): 11.0, ('tanimoto', 2, 2, 0.2): 34.0, ('tanimoto', 2, 3, 0.2): 34.0, ('tanimoto', 2, 4, 0.2): 34.0, ('tanimoto', 2, 5, 0.2): 33.0, ('tanimoto', 2, 2, 0): 8.0, ('tanimoto', 2, 3, 0): 8.0, ('tanimoto', 2, 4, 0): 8.0, ('tanimoto', 2, 5, 0): 7.0, ('tanimoto', 3, 2, 0.2): 71.0, ('tanimoto', 3, 3, 0.2): 70.0, ('tanimoto', 3, 4, 0.2): 69.0, ('tanimoto', 3, 5, 0.2): 61.0, ('tanimoto', 3, 2, 0): 29.0, ('tanimoto', 3, 3, 0): 28.0, ('tanimoto', 3, 4, 0): 27.0, ('tanimoto', 3, 5, 0): 19.0, ('tanimoto', 4, 2, 0.2): 34.0, ('tanimoto', 4, 3, 0.2): 34.0, ('tanimoto', 4, 4, 0.2): 34.0, ('tanimoto', 4, 5, 0.2): 33.0, ('tanimoto', 4, 2, 0): 6.0, ('tanimoto', 4, 3, 0): 6.0, ('tanimoto', 4, 4, 0): 6.0, ('tanimoto', 4, 5, 0): 5.0, ('tanimoto', 5, 2, 0.2): 46.0, ('tanimoto', 5, 3, 0.2): 46.0, ('tanimoto', 5, 4, 0.2): 46.0, ('tanimoto', 5, 5, 0.2): 46.0, ('tanimoto', 5, 2, 0): 12.0, ('tanimoto', 5, 3, 0): 12.0, ('tanimoto', 5, 4, 0): 12.0, ('tanimoto', 5, 5, 0): 12.0, ('tanimoto', 6, 2, 0.2): 34.0, ('tanimoto', 6, 3, 0.2): 34.0, ('tanimoto', 6, 4, 0.2): 34.0, ('tanimoto', 6, 5, 0.2): 34.0, ('tanimoto', 6, 2, 0): 6.0, ('tanimoto', 6, 3, 0): 6.0, ('tanimoto', 6, 4, 0): 6.0, ('tanimoto', 6, 5, 0): 6.0, ('tanimoto', 7, 2, 0): 15.0, ('tanimoto', 7, 2, 0.2): 49.0, ('tanimoto', 7, 3, 0): 15.0, ('tanimoto', 7, 3, 0.2): 49.0, ('tanimoto', 7, 4, 0): 14.0, ('tanimoto', 7, 4, 0.2): 48.0, ('tanimoto', 7, 5, 0): 11.0, ('tanimoto', 7, 5, 0.2): 45.0, ('tanimoto', 8, 2, 0.2): 23.0, ('tanimoto', 8, 3, 0.2): 23.0, ('tanimoto', 8, 4, 0.2): 23.0, ('tanimoto', 8, 5, 0.2): 23.0, ('tanimoto', 8, 2, 0): 3.0, ('tanimoto', 8, 3, 0): 3.0, ('tanimoto', 8, 4, 0): 3.0, ('tanimoto', 8, 5, 0): 3.0, ('tanimoto', 9, 2, 0.2): 53.0, ('tanimoto', 9, 3, 0.2): 53.0, ('tanimoto', 9, 4, 0.2): 53.0, ('tanimoto', 9, 5, 0.2): 52.0, ('tanimoto', 9, 2, 0): 9.0, ('tanimoto', 9, 3, 0): 9.0, ('tanimoto', 9, 4, 0): 9.0, ('tanimoto', 9, 5, 0): 8.0, ('MolLogP', 0, 2, 0.2): 2.0, ('MolLogP', 0, 3, 0.2): 2.0, ('MolLogP', 0, 4, 0.2): 2.0, ('MolLogP', 0, 5, 0.2): 2.0, ('MolLogP', 0, 2, 0): 0.0, ('MolLogP', 0, 3, 0): 0.0, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0.2): 7.0, ('MolLogP', 1, 3, 0.2): 7.0, ('MolLogP', 1, 4, 0.2): 7.0, ('MolLogP', 1, 5, 0.2): 7.0, ('MolLogP', 1, 2, 0): 0.0, ('MolLogP', 1, 3, 0): 0.0, ('MolLogP', 1, 4, 0): 0.0, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 2, 2, 0.2): 4.0, ('MolLogP', 2, 3, 0.2): 4.0, ('MolLogP', 2, 4, 0.2): 4.0, ('MolLogP', 2, 5, 0.2): 4.0, ('MolLogP', 2, 2, 0): 0.0, ('MolLogP', 2, 3, 0): 0.0, ('MolLogP', 2, 4, 0): 0.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0.2): 16.0, ('MolLogP', 3, 3, 0.2): 15.0, ('MolLogP', 3, 4, 0.2): 14.0, ('MolLogP', 3, 5, 0.2): 12.0, ('MolLogP', 3, 2, 0): 7.0, ('MolLogP', 3, 3, 0): 6.0, ('MolLogP', 3, 4, 0): 5.0, ('MolLogP', 3, 5, 0): 3.0, ('MolLogP', 4, 2, 0.2): 13.0, ('MolLogP', 4, 3, 0.2): 13.0, ('MolLogP', 4, 4, 0.2): 13.0, ('MolLogP', 4, 5, 0.2): 12.0, ('MolLogP', 4, 2, 0): 1.0, ('MolLogP', 4, 3, 0): 1.0, ('MolLogP', 4, 4, 0): 1.0, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0.2): 8.0, ('MolLogP', 5, 3, 0.2): 8.0, ('MolLogP', 5, 4, 0.2): 8.0, ('MolLogP', 5, 5, 0.2): 8.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0.2): 5.0, ('MolLogP', 6, 3, 0.2): 5.0, ('MolLogP', 6, 4, 0.2): 5.0, ('MolLogP', 6, 5, 0.2): 5.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 7, 2, 0.2): 15.0, ('MolLogP', 7, 3, 0.2): 15.0, ('MolLogP', 7, 4, 0.2): 13.0, ('MolLogP', 7, 5, 0.2): 11.0, ('MolLogP', 7, 2, 0): 5.0, ('MolLogP', 7, 3, 0): 5.0, ('MolLogP', 7, 4, 0): 3.0, ('MolLogP', 7, 5, 0): 1.0, ('MolLogP', 8, 2, 0.2): 5.0, ('MolLogP', 8, 3, 0.2): 5.0, ('MolLogP', 8, 4, 0.2): 5.0, ('MolLogP', 8, 5, 0.2): 5.0, ('MolLogP', 8, 2, 0): 0.0, ('MolLogP', 8, 3, 0): 0.0, ('MolLogP', 8, 4, 0): 0.0, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 9, 2, 0.2): 12.0, ('MolLogP', 9, 3, 0.2): 12.0, ('MolLogP', 9, 4, 0.2): 12.0, ('MolLogP', 9, 5, 0.2): 12.0, ('MolLogP', 9, 2, 0): 1.0, ('MolLogP', 9, 3, 0): 1.0, ('MolLogP', 9, 4, 0): 1.0, ('MolLogP', 9, 5, 0): 1.0, ('TPSA', 0, 2, 0): 1.0, ('TPSA', 0, 2, 0.2): 8.0, ('TPSA', 0, 3, 0): 1.0, ('TPSA', 0, 3, 0.2): 8.0, ('TPSA', 0, 4, 0): 1.0, ('TPSA', 0, 4, 0.2): 8.0, ('TPSA', 0, 5, 0): 1.0, ('TPSA', 0, 5, 0.2): 8.0, ('TPSA', 1, 2, 0.2): 13.0, ('TPSA', 1, 3, 0.2): 13.0, ('TPSA', 1, 4, 0.2): 13.0, ('TPSA', 1, 5, 0.2): 13.0, ('TPSA', 1, 2, 0): 1.0, ('TPSA', 1, 3, 0): 1.0, ('TPSA', 1, 4, 0): 1.0, ('TPSA', 1, 5, 0): 1.0, ('TPSA', 2, 2, 0.2): 4.0, ('TPSA', 2, 3, 0.2): 4.0, ('TPSA', 2, 4, 0.2): 4.0, ('TPSA', 2, 5, 0.2): 4.0, ('TPSA', 2, 2, 0): 1.0, ('TPSA', 2, 3, 0): 1.0, ('TPSA', 2, 4, 0): 1.0, ('TPSA', 2, 5, 0): 1.0, ('TPSA', 3, 2, 0): 12.0, ('TPSA', 3, 2, 0.2): 29.0, ('TPSA', 3, 3, 0): 11.0, ('TPSA', 3, 3, 0.2): 28.0, ('TPSA', 3, 4, 0): 10.0, ('TPSA', 3, 4, 0.2): 27.0, ('TPSA', 3, 5, 0): 7.0, ('TPSA', 3, 5, 0.2): 24.0, ('TPSA', 4, 2, 0.2): 7.0, ('TPSA', 4, 3, 0.2): 7.0, ('TPSA', 4, 4, 0.2): 7.0, ('TPSA', 4, 5, 0.2): 7.0, ('TPSA', 4, 2, 0): 2.0, ('TPSA', 4, 3, 0): 2.0, ('TPSA', 4, 4, 0): 2.0, ('TPSA', 4, 5, 0): 2.0, ('TPSA', 5, 2, 0.2): 7.0, ('TPSA', 5, 3, 0.2): 7.0, ('TPSA', 5, 4, 0.2): 7.0, ('TPSA', 5, 5, 0.2): 7.0, ('TPSA', 5, 2, 0): 1.0, ('TPSA', 5, 3, 0): 1.0, ('TPSA', 5, 4, 0): 1.0, ('TPSA', 5, 5, 0): 1.0, ('TPSA', 6, 2, 0.2): 11.0, ('TPSA', 6, 3, 0.2): 11.0, ('TPSA', 6, 4, 0.2): 11.0, ('TPSA', 6, 5, 0.2): 11.0, ('TPSA', 6, 2, 0): 2.0, ('TPSA', 6, 3, 0): 2.0, ('TPSA', 6, 4, 0): 2.0, ('TPSA', 6, 5, 0): 2.0, ('TPSA', 7, 2, 0): 3.0, ('TPSA', 7, 2, 0.2): 10.0, ('TPSA', 7, 3, 0): 3.0, ('TPSA', 7, 3, 0.2): 10.0, ('TPSA', 7, 4, 0): 2.0, ('TPSA', 7, 4, 0.2): 9.0, ('TPSA', 7, 5, 0.2): 8.0, ('TPSA', 7, 5, 0): 1.0, ('TPSA', 8, 2, 0.2): 4.0, ('TPSA', 8, 3, 0.2): 4.0, ('TPSA', 8, 4, 0.2): 4.0, ('TPSA', 8, 5, 0.2): 4.0, ('TPSA', 8, 2, 0): 0.0, ('TPSA', 8, 3, 0): 0.0, ('TPSA', 8, 4, 0): 0.0, ('TPSA', 8, 5, 0): 0.0, ('TPSA', 9, 2, 0.2): 15.0, ('TPSA', 9, 3, 0.2): 15.0, ('TPSA', 9, 4, 0.2): 15.0, ('TPSA', 9, 5, 0.2): 14.0, ('TPSA', 9, 2, 0): 5.0, ('TPSA', 9, 3, 0): 5.0, ('TPSA', 9, 4, 0): 5.0, ('TPSA', 9, 5, 0): 4.0, ('HeavyAtomCount', 0, 2, 0.2): 11.0, ('HeavyAtomCount', 0, 3, 0.2): 11.0, ('HeavyAtomCount', 0, 4, 0.2): 11.0, ('HeavyAtomCount', 0, 5, 0.2): 11.0, ('HeavyAtomCount', 0, 2, 0): 0.0, ('HeavyAtomCount', 0, 3, 0): 0.0, ('HeavyAtomCount', 0, 4, 0): 0.0, ('HeavyAtomCount', 0, 5, 0): 0.0, ('HeavyAtomCount', 1, 2, 0.2): 15.0, ('HeavyAtomCount', 1, 3, 0.2): 15.0, ('HeavyAtomCount', 1, 4, 0.2): 15.0, ('HeavyAtomCount', 1, 5, 0.2): 15.0, ('HeavyAtomCount', 1, 2, 0): 0.0, ('HeavyAtomCount', 1, 3, 0): 0.0, ('HeavyAtomCount', 1, 4, 0): 0.0, ('HeavyAtomCount', 1, 5, 0): 0.0, ('HeavyAtomCount', 2, 2, 0.2): 6.0, ('HeavyAtomCount', 2, 3, 0.2): 6.0, ('HeavyAtomCount', 2, 4, 0.2): 6.0, ('HeavyAtomCount', 2, 5, 0.2): 6.0, ('HeavyAtomCount', 2, 2, 0): 0.0, ('HeavyAtomCount', 2, 3, 0): 0.0, ('HeavyAtomCount', 2, 4, 0): 0.0, ('HeavyAtomCount', 2, 5, 0): 0.0, ('HeavyAtomCount', 3, 2, 0): 7.0, ('HeavyAtomCount', 3, 2, 0.2): 17.0, ('HeavyAtomCount', 3, 3, 0): 6.0, ('HeavyAtomCount', 3, 3, 0.2): 16.0, ('HeavyAtomCount', 3, 4, 0): 5.0, ('HeavyAtomCount', 3, 4, 0.2): 15.0, ('HeavyAtomCount', 3, 5, 0): 3.0, ('HeavyAtomCount', 3, 5, 0.2): 13.0, ('HeavyAtomCount', 4, 2, 0.2): 11.0, ('HeavyAtomCount', 4, 3, 0.2): 11.0, ('HeavyAtomCount', 4, 4, 0.2): 11.0, ('HeavyAtomCount', 4, 5, 0.2): 11.0, ('HeavyAtomCount', 4, 2, 0): 1.0, ('HeavyAtomCount', 4, 3, 0): 1.0, ('HeavyAtomCount', 4, 4, 0): 1.0, ('HeavyAtomCount', 4, 5, 0): 1.0, ('HeavyAtomCount', 5, 2, 0.2): 8.0, ('HeavyAtomCount', 5, 3, 0.2): 8.0, ('HeavyAtomCount', 5, 4, 0.2): 8.0, ('HeavyAtomCount', 5, 5, 0.2): 8.0, ('HeavyAtomCount', 5, 2, 0): 1.0, ('HeavyAtomCount', 5, 3, 0): 1.0, ('HeavyAtomCount', 5, 4, 0): 1.0, ('HeavyAtomCount', 5, 5, 0): 1.0, ('HeavyAtomCount', 6, 2, 0.2): 3.0, ('HeavyAtomCount', 6, 3, 0.2): 3.0, ('HeavyAtomCount', 6, 4, 0.2): 3.0, ('HeavyAtomCount', 6, 5, 0.2): 3.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0.2): 18.0, ('HeavyAtomCount', 7, 3, 0.2): 18.0, ('HeavyAtomCount', 7, 4, 0.2): 17.0, ('HeavyAtomCount', 7, 5, 0.2): 16.0, ('HeavyAtomCount', 7, 2, 0): 5.0, ('HeavyAtomCount', 7, 3, 0): 5.0, ('HeavyAtomCount', 7, 4, 0): 4.0, ('HeavyAtomCount', 7, 5, 0): 3.0, ('HeavyAtomCount', 8, 2, 0.2): 6.0, ('HeavyAtomCount', 8, 3, 0.2): 6.0, ('HeavyAtomCount', 8, 4, 0.2): 6.0, ('HeavyAtomCount', 8, 5, 0.2): 6.0, ('HeavyAtomCount', 8, 2, 0): 1.0, ('HeavyAtomCount', 8, 3, 0): 1.0, ('HeavyAtomCount', 8, 4, 0): 1.0, ('HeavyAtomCount', 8, 5, 0): 1.0, ('HeavyAtomCount', 9, 2, 0.2): 20.0, ('HeavyAtomCount', 9, 3, 0.2): 20.0, ('HeavyAtomCount', 9, 4, 0.2): 20.0, ('HeavyAtomCount', 9, 5, 0.2): 20.0, ('HeavyAtomCount', 9, 2, 0): 3.0, ('HeavyAtomCount', 9, 3, 0): 3.0, ('HeavyAtomCount', 9, 4, 0): 3.0, ('HeavyAtomCount', 9, 5, 0): 3.0, ('MolWt', 0, 2, 0.2): 8.0, ('MolWt', 0, 3, 0.2): 8.0, ('MolWt', 0, 4, 0.2): 8.0, ('MolWt', 0, 5, 0.2): 8.0, ('MolWt', 0, 2, 0): 0.0, ('MolWt', 0, 3, 0): 0.0, ('MolWt', 0, 4, 0): 0.0, ('MolWt', 0, 5, 0): 0.0, ('MolWt', 1, 2, 0.2): 7.0, ('MolWt', 1, 3, 0.2): 7.0, ('MolWt', 1, 4, 0.2): 7.0, ('MolWt', 1, 5, 0.2): 7.0, ('MolWt', 1, 2, 0): 0.0, ('MolWt', 1, 3, 0): 0.0, ('MolWt', 1, 4, 0): 0.0, ('MolWt', 1, 5, 0): 0.0, ('MolWt', 2, 2, 0.2): 5.0, ('MolWt', 2, 3, 0.2): 5.0, ('MolWt', 2, 4, 0.2): 5.0, ('MolWt', 2, 5, 0.2): 5.0, ('MolWt', 2, 2, 0): 0.0, ('MolWt', 2, 3, 0): 0.0, ('MolWt', 2, 4, 0): 0.0, ('MolWt', 2, 5, 0): 0.0, ('MolWt', 3, 2, 0.2): 15.0, ('MolWt', 3, 3, 0.2): 14.0, ('MolWt', 3, 4, 0.2): 13.0, ('MolWt', 3, 5, 0.2): 12.0, ('MolWt', 3, 2, 0): 3.0, ('MolWt', 3, 3, 0): 2.0, ('MolWt', 3, 4, 0): 1.0, ('MolWt', 3, 5, 0): 0.0, ('MolWt', 4, 2, 0.2): 5.0, ('MolWt', 4, 3, 0.2): 5.0, ('MolWt', 4, 4, 0.2): 5.0, ('MolWt', 4, 5, 0.2): 5.0, ('MolWt', 4, 2, 0): 0.0, ('MolWt', 4, 3, 0): 0.0, ('MolWt', 4, 4, 0): 0.0, ('MolWt', 4, 5, 0): 0.0, ('MolWt', 5, 2, 0.2): 8.0, ('MolWt', 5, 3, 0.2): 8.0, ('MolWt', 5, 4, 0.2): 8.0, ('MolWt', 5, 5, 0.2): 8.0, ('MolWt', 5, 2, 0): 0.0, ('MolWt', 5, 3, 0): 0.0, ('MolWt', 5, 4, 0): 0.0, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 6, 2, 0.2): 3.0, ('MolWt', 6, 3, 0.2): 3.0, ('MolWt', 6, 4, 0.2): 3.0, ('MolWt', 6, 5, 0.2): 3.0, ('MolWt', 6, 2, 0): 0.0, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 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11.0, ('qed', 2, 2, 0.2): 10.0, ('qed', 2, 3, 0.2): 10.0, ('qed', 2, 4, 0.2): 10.0, ('qed', 2, 5, 0.2): 10.0, ('qed', 2, 2, 0): 0.0, ('qed', 2, 3, 0): 0.0, ('qed', 2, 4, 0): 0.0, ('qed', 2, 5, 0): 0.0, ('qed', 3, 2, 0.2): 16.0, ('qed', 3, 3, 0.2): 15.0, ('qed', 3, 4, 0.2): 14.0, ('qed', 3, 5, 0.2): 13.0, ('qed', 3, 2, 0): 3.0, ('qed', 3, 3, 0): 2.0, ('qed', 3, 4, 0): 1.0, ('qed', 3, 5, 0): 0.0, ('qed', 4, 2, 0.2): 9.0, ('qed', 4, 3, 0.2): 9.0, ('qed', 4, 4, 0.2): 9.0, ('qed', 4, 5, 0.2): 9.0, ('qed', 4, 2, 0): 0.0, ('qed', 4, 3, 0): 0.0, ('qed', 4, 4, 0): 0.0, ('qed', 4, 5, 0): 0.0, ('qed', 5, 2, 0.2): 8.0, ('qed', 5, 3, 0.2): 8.0, ('qed', 5, 4, 0.2): 8.0, ('qed', 5, 5, 0.2): 8.0, ('qed', 5, 2, 0): 1.0, ('qed', 5, 3, 0): 1.0, ('qed', 5, 4, 0): 1.0, ('qed', 5, 5, 0): 1.0, ('qed', 6, 2, 0.2): 8.0, ('qed', 6, 3, 0.2): 8.0, ('qed', 6, 4, 0.2): 8.0, ('qed', 6, 5, 0.2): 8.0, ('qed', 6, 2, 0): 1.0, ('qed', 6, 3, 0): 1.0, ('qed', 6, 4, 0): 1.0, ('qed', 6, 5, 0): 1.0, ('qed', 7, 2, 0.2): 16.0, ('qed', 7, 3, 0.2): 16.0, ('qed', 7, 4, 0.2): 15.0, ('qed', 7, 5, 0.2): 13.0, ('qed', 7, 2, 0): 3.0, ('qed', 7, 3, 0): 3.0, ('qed', 7, 4, 0): 2.0, ('qed', 7, 5, 0): 0.0, ('qed', 8, 2, 0.2): 3.0, ('qed', 8, 3, 0.2): 3.0, ('qed', 8, 4, 0.2): 3.0, ('qed', 8, 5, 0.2): 3.0, ('qed', 8, 2, 0): 0.0, ('qed', 8, 3, 0): 0.0, ('qed', 8, 4, 0): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 9, 2, 0.2): 8.0, ('qed', 9, 3, 0.2): 8.0, ('qed', 9, 4, 0.2): 8.0, ('qed', 9, 5, 0.2): 8.0, ('qed', 9, 2, 0): 1.0, ('qed', 9, 3, 0): 1.0, ('qed', 9, 4, 0): 1.0, ('qed', 9, 5, 0): 1.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 29.0 & 7.0 & 12.0 & 7.0 & 3.0 & 3.0\\
+result 2 0.20 & 71.0 & 16.0 & 29.0 & 20.0 & 15.0 & 16.0\\
+result 3 0.00 & 28.0 & 6.0 & 11.0 & 6.0 & 2.0 & 3.0\\
+result 3 0.20 & 70.0 & 15.0 & 28.0 & 20.0 & 14.0 & 16.0\\
+result 4 0.00 & 27.0 & 5.0 & 10.0 & 5.0 & 1.0 & 2.0\\
+result 4 0.20 & 69.0 & 14.0 & 27.0 & 20.0 & 13.0 & 15.0\\
+result 5 0.00 & 19.0 & 3.0 & 7.0 & 3.0 & 0.0 & 2.0\\
+result 5 0.20 & 61.0 & 12.0 & 24.0 & 20.0 & 12.0 & 13.0\\
+end
+Sat Aug 27 08:26:37 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
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+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ff581ceb670b6c7c0f97afd834d2bc0f4a5321df
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_0.csv
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+7,2,O=C(C=Cc1ccc(F)cc1)NCC1CCCC1
+7,3,O=C(C=Cc1ccc(F)cc1)NCC1CCCO1
+7,4,O=C(C=Cc1ccc(F)cc1)NCCc1c[nH]c2ccccc12
+7,5,O=C(C=Cc1ccc(F)cc1)NCCc1c[nH]c2ccccc12
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+7,8,O=C(C=Cc1ccc(F)cc1)NCCCN1CCCC1=O
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+9,18,Cc1nc(NC(=N)NC2CCCCC2)nc2ccc(NC(=O)C=Cc3ccccc3)cc12
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+9,20,Cc1nc(NC(=N)NC(=O)C=Cc2ccccc2)nc2ccc(N(C)C)cc12
+10,0,CC(C)CC(CCC#N)C(N)=O
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+10,3,CN(C)CCCCC(C#N)(c1ccccc1)C1CC1
+10,4,CN(C)CCCCC(C#N)(c1ccccc1)C(F)(F)F
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+10,15,C=C(CCCCC)C(=C(C)C(=O)O)C(C)C(=O)O
+10,16,C=C(CCCCC)C(=C(C)C(=O)O)C(CO)C(=O)OC
+10,17,C=C(CCCCC)C(=C(C)C(=O)O)C(CO)C(=O)OC
+10,18,C=C(CCCCC)C(=C(C)C(=O)O)C(CO)C(=O)OC
+10,19,C=C(CCCCC)C(=CC(O)C(C)C(O)C(C)CC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC
+10,20,C=C(CCCCC)C(=CC(O)C(C)C(O)C(C)CC=CC(C)C(O)C(C)CC(C)CC(O)CC)C(C)C
+11,0,CC(C)C(NC(=O)c1ccccc1Cl)c1ccccc1
+11,1,CC(C)C(NC(=O)c1ccccc1Cl)c1ccccc1
+11,2,CC(C)C(NC(=O)c1ccccc1Cl)c1ccccc1
+11,3,CC(C)C(=O)Nc1ccccc1Cl
+11,4,CC(C)C(=O)Nc1ccccc1Cl
+11,5,CC(C)C(=O)Nc1ccccc1C(F)(F)F
+11,6,CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
+11,7,CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
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+11,12,CC(C)C(NC(=O)c1ccccc1Br)C(=O)O
+11,13,CC(C)C(NC(=O)c1ccccc1Br)C(=O)O
+11,14,O=C(C=CC(=O)c1ccccc1Cl)Nc1ccccc1Cl
+11,15,O=C(C=CC(=O)c1ccccc1Br)Nc1ccccc1Cl
+11,16,O=C(C=CC(=O)c1ccccc1Br)Nc1ccccc1Cl
+11,17,O=C(C=CC(=O)c1ccccc1Br)Nc1ccccc1Cl
+11,18,O=C(C=CC(=O)c1cccc(Br)c1)Nc1ccccc1Cl
+11,19,O=C(C=CC(=O)c1cccc(Br)c1)Nc1ccccc1Cl
+11,20,O=C(C=CC(=O)c1cccc(Br)c1)Nc1ccccc1Cl
+12,0,O=C(O)Cc1ccccc1[N+](=O)[O-]
+12,1,O=C(O)Cc1ccccc1[N+](=O)[O-]
+12,2,O=C(O)Cc1ccccc1[N+](=O)[O-]
+12,3,O=C(O)Cc1ccccc1[N+](=O)[O-]
+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,10,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,11,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,12,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,13,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,14,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,15,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,16,O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)O
+12,17,O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)O
+12,18,O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)O
+12,19,O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)O
+12,20,O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)O
+13,0,Cc1ccc(-c2cccc(CC3CNCCO3)c2)cc1Cl
+13,1,Cc1ccc(-c2cccc(CC3CNCCO3)c2)cc1Cl
+13,2,Cc1ccc(-c2cccc(CC3CNCCO3)c2)cc1Cl
+13,3,Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C
+13,4,Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C
+13,5,Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C
+13,6,Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C
+13,7,Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
+13,8,Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
+13,9,Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
+13,10,Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
+13,11,Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1C
+13,12,Cc1ccc(-c2cccc(C(c3cccnc3)c3cccc(Cl)c3)c2)cc1CN1CCCC1
+13,13,Nc1ccc(-c2cccc(-c3ccc(-c4ncccc4C(F)(F)F)cc3)c2)cc1
+13,14,Nc1ccc(-c2cccc(-c3ccc(-c4ncccc4C(F)(F)F)cc3)c2)cc1
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+13,20,NCc1ccc(-c2cccc(C3(c4ccc(Cl)cc4)NC(=O)N(Cc4ccccc4Cl)C3=O)c2)cc1
+14,0,CN(C)CCC1CCCN1
+14,1,CN(C)CCC1CCCN1
+14,2,CN(C)CCC1CCCN1
+14,3,CN(C)CCC1CCCN1
+14,4,CN(C)CCC1CCCN1
+14,5,CN(C)CCC1CCCN1
+14,6,CN(C)CCC1CCCN1C
+14,7,CN(C)CCC1CCCN1C
+14,8,CN(C)CCCn1sc2ccccc2c1=O
+14,9,CN(C)CCCn1sc2ccccc2c1=O
+14,10,CN(C)CCCn1sc2ccccc2c1=O
+14,11,CN(C)CCCn1sc2ccccc2c1=O
+14,12,CN(C)CCCn1sc2ccccc2c1=O
+14,13,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,14,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,15,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,16,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,17,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,18,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,19,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
+14,20,CN(C)CCCN1Cc2ccccc2NC2(C=CCO2)CC1=O
+15,0,COC(=O)CCCNCc1nc2ccccc2[nH]1
+15,1,COC(=O)CCCNCc1nc2ccccc2[nH]1
+15,2,COC(=O)CCCNC(=O)c1ccc2[nH]cnc2c1
+15,3,COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
+15,4,COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
+15,5,COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
+15,6,COC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
+15,7,COC(=O)CCC(=O)NCCN1CCN(c2ccccc2)CC1
+15,8,COC(=O)CCC(NC(=O)CN)C(=O)NCc1ccccc1
+15,9,COC(=O)CCC(NC(=O)Cn1c(C)nc2ccccc21)C(=O)OC
+15,10,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
+15,11,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
+15,12,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)OC
+15,13,COC(=O)CCC(NC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)OC
+15,14,O=C(CCNC(=O)c1ccc(F)cc1)NCCSCc1ccccc1
+15,15,O=C(CCNC(=O)c1ccc(F)cc1)NCCSCc1ccccc1
+15,16,O=C(CCNC(=O)c1ccc(F)cc1)NCCSCc1ccc([N+](=O)[O-])cc1
+15,17,O=C(CCNC(=O)c1ccc(F)cc1)NCCSCc1ccc([N+](=O)[O-])cc1
+15,18,O=C(CCNC(=O)c1ccc(F)cc1)NCCSCc1ccc([N+](=O)[O-])cc1
+15,19,O=C(CCNC(=O)c1ccc(F)cc1)NCCSCc1ccc([N+](=O)[O-])cc1
+15,20,O=C(CCNC(=O)c1ccc(F)cc1)NCCCNC(=O)CSc1ccc([N+](=O)[O-])cc1
+16,0,CCOc1cccc(-c2cc(N)[nH]n2)c1
+16,1,CCOc1cccc(-c2cc(N)[nH]n2)c1
+16,2,CCOc1cccc(-c2cc(N)[nH]n2)c1
+16,3,CCOc1cccc(-c2cc(N)[nH]n2)c1F
+16,4,CCOc1cccc(-c2n[nH]c(N)c2C#N)c1
+16,5,CCOc1cccc(-c2n[nH]c(N)c2C#N)c1
+16,6,CCOc1ccccc1-c1n[nH]c(N)c1C#N
+16,7,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,8,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,9,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,10,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,11,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,12,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,13,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,14,CCOc1cc2c(cc1-c1nn(-c3c(F)cccc3F)cc1C(=O)O)OCO2
+16,15,CCOc1cc2oc(=O)ccc2cc1-c1nn(-c2c(F)cccc2F)cc1C(=O)O
+16,16,CCOc1cc2oc(=O)ccc2cc1-c1nn(-c2c(F)cccc2F)cc1C(=O)OC
+16,17,CCOc1cc2oc(C)cc2cc1C(=O)n1ncc2c1CCCCC2
+16,18,CCOc1cc2oc(C)cc2cc1C(=O)n1ncc2c1CCCCC2
+16,19,CCOc1cc2c(cc1C(=O)n1nc3c(sc4ccccc43)c1OC)OCO2
+16,20,CCOc1cc2c(cc1C(=O)n1nc3c(sc4ccccc43)c1OC)OCO2
+17,0,CN(C)CCCCCCCCNS(C)(=O)=O
+17,1,CN(C)CCCCCCCCNc1cc(F)ccc1F
+17,2,CN(C)CCCCCCCCNc1cc(F)ccc1F
+17,3,CN(C)CCCCCCCCNC(=O)c1cccc(F)c1
+17,4,CN(C)CCCCCCCC(=O)Nc1cc(F)ccc1F
+17,5,CN(C)CCCCCCCC(=O)Nc1cc(F)ccc1F
+17,6,CN(C)CCCCCCCC(=O)Nc1ccc(F)cc1
+17,7,CN(C)CCCCCCCCC(=O)Nc1ccc(F)cc1
+17,8,CN(C)CCCCCCCCC(=O)Nc1ccc(F)cc1
+17,9,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
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+18,1,COc1ccc(-c2ccc(C(=O)N3CCCCCC3c3ccc(OC)cc3OC)cc2)cc1
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+23,9,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
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+23,11,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,12,O=C(O)CCN1CCC(Sc2ccccc2)(C(=O)O)CC1
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+23,17,O=C(C(O)C(Cc1ccccc1)S(=O)(=O)Oc1ccccc1)N1CCc2ccccc2C1
+23,18,O=C(C(O)C(Cc1ccccc1)S(=O)(=O)Oc1ccccc1)N1CCC(O)CC1
+23,19,O=C(C(O)C(Cc1ccccc1)S(=O)(=O)Oc1ccccc1)N1CCC(O)CC1
+23,20,O=C(C(O)C(Cc1ccccc1)S(=O)(=O)Oc1ccccc1)N1CCC(O)C(O)C1CO
+24,0,CN(C)N=Cc1ccc(-c2c(F)cccc2F)o1
+24,1,CN(C)N=Cc1ccc(-c2c(F)cccc2F)o1
+24,2,CN(C)C1CCC(C(=O)c2ccccc2F)CC1
+24,3,CN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1
+24,4,CN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1
+24,5,CN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1
+24,6,CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
+24,7,CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
+24,8,CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
+24,9,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+24,11,CN1CCN(C(=O)c2ccccc2Br)C(C(=O)O)C1
+24,12,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
+24,13,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
+24,14,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
+24,15,O=C(NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
+24,16,O=C(NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
+24,17,O=C(NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
+24,18,O=c1[nH]c(=O)n(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)cc1F
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+25,1,CC(C)COc1ccc2ccccc2n1
+25,2,CC(C)COc1ccc2ncnc(N)c2n1
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+25,20,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cn3)ncc2Cl)c1
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+26,1,CCCCCCCSCc1ccco1
+26,2,CCCCCCCSCc1ccco1
+26,3,CCCCCCCSCc1ccco1
+26,4,CCCCCCCSC(C)=O
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+35,1,O=C(Cc1ccccc1SCCN1C(=O)c2ccccc2C1=O)N1CCOCC1
+35,2,O=C(Cc1ccccc1SCCN1C(=O)c2ccccc2C1=O)N1CCOCC1
+35,3,O=C(Cc1ccccc1SCCN1C(=O)c2ccccc2C1=O)N1CCOCC1
+35,4,O=C(Cc1ccccc1N1CCN(Cc2ccccc2Cl)CC1)NCc1ccncc1
+35,5,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccncc1
+35,6,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccncc1
+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(F)cc1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(F)cc1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
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+35,11,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
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+35,13,O=C(Cc1cccc(Nc2ncnc3c(C(F)(F)F)cccc23)c1)NCCSCc1ccccc1
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+35,17,O=S1(=O)CC2N=C(Nc3cccc(CS(=O)(=O)c4cccc(CCCN5CCCC5)c4)c3)SC2C1
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+35,19,O=S1(=O)CC2N=C(Nc3cccc(CS(=O)(=O)c4cccc(CCNCC(O)c5cccnc5)c4)c3)SC2C1
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+36,5,Cc1ccc(-c2csnn2)c(Cl)c1
+36,6,Cc1ccc(-c2csnn2)cc1Cl
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+36,8,Cc1ccc(-c2nnsc2Cl)cc1
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+37,4,COc1ccc(C(C)(C)c2ccc(Cl)cc2)cc1OC
+37,5,COc1ccc(C(C)(C)c2ccc(Cl)cc2)cc1OC
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+37,13,COc1cc2c(cc1C(C)(C)c1csc(C(=O)O)c1)C=CC(C)(C)O2
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+55,16,CCOC(=O)c1cnc2c(c1)nc(C(C)C)n2Cc1cn(-c2ccc(C(F)(F)F)cc2)nn1
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+57,2,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,3,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,4,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,5,O=C(Cc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(F)c1)N1CCCCC1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
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+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
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+57,19,O=S(=O)(CCc1ccccc1)Nc1ccc(C(F)(F)F)cn1
+57,20,O=S(=O)(CCc1ccccc1)Nc1ccc(C2(O)CCOCC2)cn1
+58,0,COC(=O)CSCc1ccccc1[N+](=O)[O-]
+58,1,COC(=O)CSCC(=O)c1ccccc1O
+58,2,COC(=O)CSCC(=O)c1ccccc1O
+58,3,COC(=O)CSCC(=O)c1ccccc1O
+58,4,COC(=O)CSCC(=O)c1ccccc1O
+58,5,COC(=O)CSCC(=O)c1ccccc1O
+58,6,COC(=O)CSCC(=O)c1ccccc1O
+58,7,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,8,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,9,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=CC(=O)c1cc(O)c(O)c(O)c1Cc1cc(O)c(O)c(O)c1
+58,16,O=C(NCCc1ccccc1)OC(=O)c1cccc(O)c1O
+58,17,O=C(NCCc1ccccc1)OC(=O)c1cccc(O)c1O
+58,18,O=C(NCCc1ccccc1)OC(C(=O)O)C(=O)c1cccc(O)c1
+58,19,O=C(NCCc1ccccc1)C(=O)c1cccc(O)c1O
+58,20,O=C(NCCc1ccccc1)C(=O)c1cccc(O)c1O
+59,0,Oc1ccc(NC(S)=Nc2ccccn2)cc1
+59,1,Oc1ccc(NC(S)=Nc2ccc(Cl)cc2)cc1
+59,2,Oc1ccc(NC(S)=Nc2ccc(Cl)cc2)cc1
+59,3,Oc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1
+59,4,COc1cccc(N(Cc2ccc(Cl)cc2)c2ccccn2)c1
+59,5,COc1cccc(N(Cc2ccc(Cl)cc2)c2ccccn2)c1
+59,6,COc1cccc(NC(=S)n2ccnc2)c1OC
+59,7,COc1cccc(NC(=S)n2ccnc2)c1OC
+59,8,COc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
+59,9,COc1ccccc1N1CCN(C(C)=O)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,13,COc1ccccc1N(Cc1ccc(Cl)cc1)C(S)=Nc1cccnc1
+59,14,COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(C)(=O)=O
+59,15,COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(C)(=O)=O
+59,16,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccccc2)nc1
+59,17,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccccc2)nc1
+59,18,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(Cl)cc2)nc1
+59,19,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(Cl)cc2)nc1
+59,20,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(C(c2ccccc2)C(F)(F)F)n1
+60,0,COC(=O)CCCCCCCP(=O)(O)O
+60,1,COC(=O)CCCCCCCP(=O)(O)O
+60,2,COC(=O)CCCCCCCP(=O)(O)O
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+60,4,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
+60,5,O=C(CCCCCCCP(=O)(O)O)Nc1ccccc1
+60,6,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,7,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NCCO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NCCO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NCCO
+60,17,O=C(CCCCCCC(=O)NC(CO)C(O)c1ccccc1)NCc1ccc(Cl)cc1
+60,18,O=C(CCCCCCC(=O)Nc1nnc(S)s1)Nc1ccc(Cl)cc1
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+61,1,O=C(NCCc1c[nH]c2cc(F)ccc12)C1CCCCC1N1CCOCC1
+61,2,O=C(NCCc1c[nH]c2cc(F)ccc12)C1CCCCC1N1CCOCC1
+61,3,O=C(NCCc1c[nH]c2cc(F)ccc12)C1CCCCC1N1CCOCC1
+61,4,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+61,5,O=C(NCC1CCC(CNS(=O)(=O)c2cccc(F)c2)CC1)c1cccc(F)c1
+61,6,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2)CC1)c1cc2cc(F)ccc2[nH]1
+61,7,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2)CC1)c1cc2cc(F)ccc2[nH]1
+61,8,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,9,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,12,O=C(NC1CCCC(C(=O)NCCc2cn(C(=O)c3cccc(F)c3)c3ccccc23)C1)c1cccc(F)c1
+61,13,O=C(NC1CCCC(C(=O)NCCc2cn(C(=O)c3cccc(F)c3)c3ccccc23)C1)c1cccc(F)c1
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+61,17,CSCCC(NC(=O)C1CC2CC(NC(=O)c3cccc(F)c3)CC(C1)C2=O)C(=O)O
+61,18,CSCCC(NC(=O)C1CC2CC(NC(=O)c3ccc(N(CCCl)CCCl)cc3)CC(C1)C2=O)C(=O)O
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+61,20,COC(=O)CNCC(=O)Nc1cccc2c1C(=O)c1cc(O)ccc1C2C(=O)NC(CCSC)C(=O)O
+62,0,O=C(NCC1CCn2ccnc2C1)Nc1ccc(F)cc1
+62,1,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,2,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,3,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,4,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,5,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,6,O=C(NCCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
+62,7,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
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+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
+62,15,O=C(CSC1CCC(F)(F)CC1)NC(=O)NCc1ccc(F)cc1
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+63,6,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,15,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1ccc(Cl)cc1
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+63,19,CCCCCCCCC(=O)NC(C(=O)O)c1ccc(Cl)c(Cl)c1
+63,20,CCCCCCCCC(=O)NC(C(=O)O)c1ccc(Cl)c(Cl)c1
+64,0,CCC(C)Cc1ccccc1
+64,1,CCC(C)Cc1ccccc1
+64,2,CCC(C)C(C)C
+64,3,CCC(C)C(C)N
+64,4,CCC(C)C(C)N
+64,5,CCC(C)C(C)N
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+67,1,COC(=O)CCNC(=S)NCC1CCCO1
+67,2,COC(=O)CCNC(=S)NCC1CCCO1
+67,3,COC(=O)CCNC(=S)NCC1CCCO1
+67,4,COC(=O)CCNC(=S)NCC1CCCO1
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCC1CCOC1
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCCOC(C)=O
+67,16,O=C(O)CNC(=O)NCCCO
+67,17,O=C(O)CNC(=O)NCCCO
+67,18,O=C(O)CNC(=O)CNCC(O)COc1ccccc1
+67,19,O=C(O)CNC(=O)CNCC(O)COc1ccccc1
+67,20,O=C(O)CNC(=O)CNCC(O)COc1ccccc1
+68,0,CCC(=O)c1cccc(CN2CCN(Cc3c[nH]c4ccc(Cl)cc34)CC2)c1
+68,1,CCC(=O)c1cccc(CN2CCN(Cc3cn(C)c4cc(Cl)ccc34)CC2)c1
+68,2,CCC(=O)c1cccc(CN2CCN(Cc3cn(Cc4cccc(Cl)c4)c4ccccc34)CC2)c1
+68,3,CCC(=O)c1cnc2c(OC)cccc2c1NCCC1CCN(Cc2cccc(F)c2)CC1
+68,4,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCC1CCN(Cc2cccc(OC)c2)CC1
+68,5,CCC(CC)c1nc(-c2ccc(NC(=O)NN=Cc3ccc4ccccc4n3)cc2)no1
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+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCF)c3)c(Cl)cc2[nH]1
+68,13,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCOC)c3)c(Cl)cc2[nH]1
+68,14,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCOC)c3)c(Cl)cc2[nH]1
+68,15,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCOC)c3)c(Cl)cc2[nH]1
+68,16,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCOC)c3)c(Cl)cc2[nH]1
+68,17,CCC(CC)C(=O)Nc1nc2cc(-c3ccc(CNC(=O)CN(C)C)o3)c(C(F)(F)F)c(C#N)c2[nH]1
+68,18,CCC(CC)C(=O)Nc1nc2cc(-c3ccc(CNC(=O)CNC(=O)c4ccccc4O)o3)c(Cl)cc2[nH]1
+68,19,CCCCCCOc1cccc(NC(=O)Nc2ccc3c(c2)nc(C(CC)CC)n3Cc2ccc(OCCN3CCOCC3)cc2)c1
+68,20,CCCCCCOc1cccc(NC(=O)Nc2ccc3c(c2)nc(C(CC)CC)n3Cc2ccc(OCCN3CCOCC3)cc2)c1
+69,0,CC(C)Nc1nc2ccc(Nc3nc(-c4cccnc4)nc4ccccc34)cc2s1
+69,1,CC(C)Nc1nc2ccc(Nc3nc(-c4cccnc4)nc4ccccc34)cc2s1
+69,2,CC(C)Nc1nc2ccc(Nc3nc(-c4cccnc4)nc4ccccc34)cc2s1
+69,3,CC(C)Nc1nc2ccc(NC(=O)CN3CCOCC3)cc2s1
+69,4,CC(C)Nc1nc2ccc(NC(=O)CN3CCOCC3)cc2s1
+69,5,CC(C)Nc1nc2ccc(NC(=O)CN3CCOCC3)cc2s1
+69,6,CC(C)Nc1nc2ccc(NC(=O)CN3CC(C)OC(C)C3)cc2s1
+69,7,CC(C)Nc1c(NCCNC(=O)c2ccc(Cl)cc2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,14,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,15,CN(C)CCNc1c(Nc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,16,CN(C)CCNc1c(Nc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,17,CNC(=O)Cn1nc(-c2ccc(NC(=S)Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cc2)oc1=O
+69,18,CNC(=O)Cn1nc(-c2ccc(NC(=S)Nc3ccc(NC(=O)CC#N)cc3)cc2)oc1=O
+69,19,CNC(C)C(=O)Nc1ccc(-n2nc(CC(C)C)oc2=O)cc1Nc1cc(=O)oc2ccc(Cl)cc12
+69,20,CNC(C)C(=O)Nc1ccc(-n2nc(CC(C)C)oc2=O)cc1Nc1cc(=O)oc2ccc(Cl)cc12
+70,0,COC(=O)Nc1cccc2ccccc12
+70,1,COC(=O)Nc1cccc2ccccc12
+70,2,COC(=O)Nc1cccc2ccccc12
+70,3,COC(=O)Nc1cccc2ccccc12
+70,4,COC(=O)Nc1cccc2ccccc12
+70,5,COC(=O)Nc1cccc2ccccc12
+70,6,COc1ccccc1NCP(=O)(O)O
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,17,O=C(Nc1cccc2ccccc12)C1(O)c2ccccc2-c2ccccc21
+70,18,O=C(Nc1cccc2ccccc12)C(O)(O)C(F)(F)F
+70,19,O=C(Nc1cccc2ccccc12)C(O)(O)C(F)(F)F
+70,20,O=C(Nc1cccc2ccccc12)C(O)(O)C(F)(F)F
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1c(-c2ccc(Cl)cc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12
+71,17,Cn1c(-c2ccc(Cl)cc2)cn2c(N3CCOCC3)c(-c3ccccc3)nc12
+71,18,Cn1c(-c2ccc(Cl)cc2)cn2c(N3CCOCC3)c(-c3ccccc3)nc12
+71,19,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,20,Cn1c(-c2ccc(Cl)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c(=O)n2c1=O
+72,0,COc1cc(Cl)cc(Cl)c1Cl
+72,1,COc1cc(Cl)cc(Cl)c1Cl
+72,2,COc1cc(Cl)cc(Cl)c1Cl
+72,3,COc1ccccc1Cl
+72,4,COc1cccc(O)c1
+72,5,COc1c(O)cc(Cl)c(Cl)c1O
+72,6,O=C(O)c1ccccc1Cl
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,16,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1
+72,17,O=C(COc1c(Cl)cccc1Cl)NC(=O)Oc1ccccc1
+72,18,O=C(COc1c(Cl)cccc1Cl)NC(=O)Oc1ccccc1
+72,19,O=CC(=O)Oc1c(Cl)cccc1Cl
+72,20,O=CC(=O)Oc1c(Cl)cccc1Cl
+73,0,CCC(NCC(F)(F)F)c1cnn(C)c1
+73,1,CCC(NCC(F)(F)F)c1cnn(C)c1
+73,2,CCC(NCC(F)(F)F)c1cnn(C)c1
+73,3,CCC(NCC(F)(F)F)c1cnn(C)c1
+73,4,CCC(NCC(N)C(C)C)c1cnccn1
+73,5,CCC(NCC(N)C(C)C)c1cnccn1
+73,6,CCC(NCC(N)C(C)C)c1cnccn1
+73,7,CCC(NCC(N)C(C)C)c1cnccn1
+73,8,CCC(NCC(N)C(C)C)c1cnccn1
+73,9,CCC(NCC(N)C(C)C)C1CCCCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,12,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,13,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+73,14,CCN(CC)CC(O)CNC(=O)NC(C)(C)C
+73,15,CCN(CC)CC(O)CNC(=O)NC(C)(C)C
+73,16,CCN(CC)CC(O)CNC(=O)NC(C)(C)C
+73,17,CCN(CCCN(C)C)C(=O)NC(C)C1CCCCC1
+73,18,CCN(CCCN(C)C)C(=O)NC(C)c1cnn(C)c1
+73,19,CCN(CCCN(C)C)C(=O)NC(C)c1cnn(C)c1
+73,20,CCN(CCCN(C)C)C(=O)NC(C)(C(O)c1ccccc1)C1(C)C(C)CCCC12CCCCC2
+74,0,CN1CCN(CCc2c[nH]c3ccccc23)CC1
+74,1,CN1CCN(CCc2c[nH]c3ccccc23)CC1
+74,2,CN1CCN(CCc2c[nH]c3ccccc23)CC1
+74,3,CN1CCN(CCc2c[nH]c3ccccc23)CC1=O
+74,4,CN1CCN(CCc2c[nH]c3ccccc23)C2(CCNCC2)C1=O
+74,5,CN1CCN(CCc2cc3cccc(N)c3o2)CC1
+74,6,CN1CCN(Cc2cc3c(C(=O)O)cccc3s2)CC1
+74,7,CN1CCN(Cc2cc3c(C(=O)O)cccc3s2)CC1
+74,8,CN1CCN(C(=O)Cc2c[nH]c3ccccc23)C2CS(=O)(=O)CC21
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3c(N4CCCC4)c4ccccc4nc3c2)CC1
+74,14,CN1CCN(CCC(=O)Nc2ccc3c(N4CCCC4)c4ccccc4nc3c2)CC1
+74,15,CN1CCN(Cc2c3ccccc3cc3ccc(NC(=O)c4cc(C(=O)O)c[nH]4)cc23)CC1
+74,16,CN1CCN(Cc2c3ccccc3cc3ccc(NC(=O)c4cc(C(=O)O)c[nH]4)cc23)CC1
+74,17,CN1CCN(Cc2c3ccccc3cc3ccc(NC(=O)c4cc5ccccc5o4)cc23)CC1
+74,18,CN1CCN(Cc2c3ccccc3cc3ccc(NC(=O)c4cc5ccccc5o4)cc23)CC1
+74,19,Cn1nnnc1SCC(=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1
+74,20,Cn1nnnc1SCC(=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccc2cccnc2c1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccc2cccnc2c1[N+](=O)[O-]
+75,15,O=C(Nc1nc2ccccc2s1)Oc1c(F)cccc1F
+75,16,O=C(Nc1nc2ccccc2s1)Oc1ccccc1[N+](=O)[O-]
+75,17,O=C(Nc1nc2ccccc2s1)Oc1ccccc1[N+](=O)[O-]
+75,18,O=C(Nc1nc2ccccc2s1)Oc1cc2c(cc1[N+](=O)[O-])OCO2
+75,19,O=C(Nc1nc2ccccc2s1)Oc1cc2c(cc1[N+](=O)[O-])OCO2
+75,20,O=C(Nc1nc2ccccc2s1)Oc1cc2c(cc1[N+](=O)[O-])OCO2
+76,0,S=C(CCc1ccccc1)N1CCCCCCC1
+76,1,S=C(CCc1ccccc1)N1CCCCCCC1
+76,2,S=C(NCCCc1ccccc1)c1ccccc1
+76,3,S=C(NCCCc1ccccc1)c1ccccc1
+76,4,S=C(NCCCc1ccccc1)c1ccccc1
+76,5,S=C(NCCCc1ccccc1)N1CCCCCCC1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=c1oc2ccccc2cc1CCc1ccccc1
+76,15,O=c1oc2ccccc2cc1CC=Cc1ccccc1
+76,16,O=c1oc2ccccc2cc1CC=Cc1ccccc1
+76,17,O=c1oc2ccccc2cc1CC=Cc1ccccc1
+76,18,C[N+]1(Cc2ccccc2)CCN(C(C=[N+]=[N-])Cc2ccccc2)c2ccccc21
+76,19,[N-]=[N+]=CC(Cc1ccccc1)n1oc(=O)[nH]c1=O
+76,20,[N-]=[N+]=CC(Cc1ccccc1)NC(=O)C1SCCCS1
+77,0,COC(=O)CCc1cn2ccsc2n1
+77,1,COC(=O)CCc1cn2ccsc2n1
+77,2,COC(=O)CCc1cn2ccsc2n1
+77,3,O=C(NCCc1ccccc1Cl)C1CCNCC1
+77,4,O=C(NCCc1ccccc1Cl)C1CCNCC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCNCC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+77,8,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)C(=Cc1ccco1)Sc1nnc[nH]1
+77,19,O=C(NCCc1ccccc1Cl)C(=Cc1ccco1)Sc1nnc[nH]1
+77,20,O=C(CCN1CCCCC1)NCC(c1ccco1)S(=O)(=O)c1ccccc1Cl
+78,0,CC(C)(C)OC(=O)NCc1ccc(F)cc1
+78,1,CC(C)(C)OC(=O)NCc1ccc(F)cc1
+78,2,CC(C)(C)OC(=O)NCc1ccc(F)cc1
+78,3,CC(C)(C)C(=O)NC1CCC(c2ccccc2)CC1
+78,4,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,5,CC(C)(C)NC(=O)C1CCc2ccccc2C1
+78,6,CC(C)(C)NC(=O)C1CCc2ccc(F)cc2C1
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1C(C(=O)O)CCC(O)(CO)C12CCCCC2
+78,13,CC(C)(C)NC(=O)C1CC(O)C(NC(=O)c2ccc(F)cc2)C(O)C1
+78,14,CC(C)(C)NC(=O)C1CC(O)C(NC(=O)c2ccc(F)cc2)C(O)C1O
+78,15,CC(C)(C)NC(=O)C1CC(O)C(NC(=O)c2ccc(F)cc2)C(O)C1O
+78,16,CC(C)(C)NC(=O)C1CC(O)C(NC(=O)c2ccc(F)cc2)C(O)C1O
+78,17,CC(C)(C)NC(=O)C1CC(O)C(NC(=O)c2ccc(F)cc2)C(O)C1O
+78,18,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
+78,19,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
+78,20,C=CC(C)(C)C(O)C(=O)NC1CCC(N2CCOCC2)C(O)C1O
+79,0,CCOC(=O)C1=CC=NCC1c1ccccc1
+79,1,CCOC(=O)C1=C(c2ccccc2)C=NCC1c1ccccc1
+79,2,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,3,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,4,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,5,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,6,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,7,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,8,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(C)Oc2ccccc2C1c1ccccc1
+79,14,CCOC(=O)C1=C(C)Oc2ccccc2C1c1ccccc1
+79,15,COc1cc(C=CC(=O)c2ccccc2)cc2c1OC(C)(C)C=C2
+79,16,COc1cc(C=CC(=O)c2ccccc2)cc2c1OC(C)(C)C=C2
+79,17,COc1cc(C=CC(=O)c2ccccc2)cc2c1OC(C)(C)C=C2
+79,18,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1C=CC(=O)c1ccccc1
+79,19,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1C=CC1=CCOC1=O
+79,20,C=C1CCC2C3C(CCC2(C)C1C=CC1=CCOC1=O)OC(c1ccccc1)OC3c1ccccc1
+80,0,COc1ccc(OC)c(CC(=O)Nc2nncs2)c1
+80,1,COc1ccc(OC)c(CC(=O)Nc2nncs2)c1
+80,2,COc1ccc(OC)c(CC(=O)Nc2nncs2)c1
+80,3,COc1ccc(OC)c(CC(=O)Nc2nncs2)c1
+80,4,COc1ccc(OC)c(CC(=O)Nc2nncs2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C(=Cc2ccccc2)C(=O)C=Cc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C(=Cc2ccccc2)C(=O)Nc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C(=Cc2ccccc2)C(=O)Nc2ccccc2)c1
+80,16,COc1cccc(OC)c1C=CC(=O)C(=Cc1ccccc1)C(=O)NCc1ccccc1
+80,17,COc1cccc(OC)c1C=CC(=O)C(=Cc1ccccc1)C(=O)NCc1ccccc1
+80,18,COc1cccc(NC(=O)C(C)(C)NC(=O)C=Cc2c(OC)cc(OC)cc2OC)c1
+80,19,COc1cccc(NC(=O)C(C)(C)NC(=O)C=Cc2c(OC)cc(OC)cc2OC)c1
+80,20,COc1cc(OC)c(C=CC(=O)NC(C)(C)C(=O)Nc2ccccc2OC)c(OC)c1
+81,0,COc1cccc(NC(=O)Nc2ccc(-c3nccc(N4CCOCC4)n3)cc2)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(-c3nccc(N4CCOCC4)n3)cc2)c1
+81,2,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCOCC5)n3)CCNC4)cc2)c1
+81,3,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCNC4)cc2)c1
+81,4,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCNC4)cc2)c1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(c3ncccn3)C4)cc2)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(c3ncccn3)C4)cc2)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,12,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,13,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(NC(=O)C(C)(C)C)cc2)c2ccccc12
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(NC(=O)C(C)(C)C)cc2)c2ccccc12
+81,16,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccc(OC(C)C)cc4)n3)ccc21
+81,17,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccc(OC(C)C)cc4)n3)ccc21
+81,18,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccc(OC(C)C)cc4)n3)ccc21
+81,19,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccc(OC(C)C)cc4)n3)ccc21
+81,20,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccc(OC(C)C)cc4)n3)ccc21
+82,0,c1ccc(-c2cccs2)cc1
+82,1,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+82,2,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,3,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,4,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,5,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,7,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,13,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,14,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,15,c1ccc(-c2csc(Nc3ccc(-c4ccsc4)cc3)n2)cc1
+82,16,O=Cc1cccc2sc(NCc3cccs3)nc12
+82,17,O=Cc1cccc2cc(Cn3cccn3)c(=O)oc12
+82,18,O=Cc1cccc2cc(Cn3cccn3)c(=O)oc12
+82,19,N=c1oc2c(C=O)cccc2cc1C(=O)Nc1ccccc1
+82,20,N=c1oc2c(C=O)cccc2cc1C(=O)Nc1ccccc1
+83,0,Cc1nonc1CC(=O)N1CCOCC1
+83,1,Cc1nonc1CC(=O)N1CCOCC1
+83,2,Cc1nonc1CC(=O)N1CCOCC1
+83,3,Cc1nonc1CC(=O)N1CCOCC1
+83,4,Cc1nonc1CC(=O)N1CCOCC1
+83,5,Cc1nonc1CC(=O)N1CCOCC1
+83,6,Cc1nonc1CC(=O)N1CCOCC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1OC(C)C
+83,13,CCN(CC)Cc1nccnc1OC(C)C
+83,14,CCN(CC)Cc1nccnc1OC(C)C
+83,15,CCN(CC)Cc1nccnc1OC(C)C(=O)Nc1ccccn1
+83,16,C=CCN(CC=C)C(=O)c1cnccc1C(F)(F)F
+83,17,C=CCN(CC=C)C(=O)c1cnccc1C(F)(F)F
+83,18,C=CCN(CC=C)C(=O)C(C#N)=Cc1ccccn1
+83,19,C=CCN(CC=C)C(=O)C(C#N)=Cc1ccccn1
+83,20,C=CCN1C(=O)NC(=O)C(=C(C)NCc2ccco2)C1=O
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)O
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)O
+84,14,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)c(Cl)c2)cc1C
+84,15,CCNC(=O)Oc1cc(C)c(CC(C)=O)cc1Cl
+84,16,CCNC(=O)Oc1cc(C)c(C#Cc2ccc(Cl)cc2)cc1C
+84,17,CCNC(=O)Oc1cc(C)c(C#Cc2ccc(Cl)cc2)cc1C
+84,18,CCNC(=O)Oc1cc(C)c(C=CC(=O)c2ccc(Cl)cc2)c(C)c1
+84,19,CCNC(=O)Oc1cc(C)c(C=CC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
+84,20,CCNC(=O)Oc1cc(C)c(C)cc1C=CC(=O)c1ccc(Cl)cc1
+85,0,COC1CC2(CCN(Cc3ccc4ccccc4n3)CC2)Oc2ccccc21
+85,1,COC1CC2(CCN(Cc3ccc4ccccc4n3)CC2)Oc2ccccc21
+85,2,COC1CC2(CCN(Cc3ccc4ccccc4n3)CC2)Oc2ccccc21
+85,3,COC1CC2(CCN(Cc3ccc4ccccc4n3)CC2)Oc2ccccc21
+85,4,COC1CC2(CCN(Cc3ccc4ccccc4n3)CC2)Oc2ccccc21
+85,5,COC1CC2(CCN(Cc3ccc4ccccc4n3)CC2)Oc2ccccc21
+85,6,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccccc21
+85,7,COC1CCOC2C(O)CN(Cc3ccc4ccccc4n3)CC12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,9,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC(OCc2ccc(Cl)c(Cl)c2)Oc2ccc(Br)cc21
+85,15,O=C1CC2(OC(c3ccc(Cl)cc3)=C(Cl)C2=O)OC(OCc2ccc(Cl)cc2)C1OCc1cc2ccccc2[nH]1
+85,16,O=C1CC2(OC(c3ccc(Cl)cc3)=CC2=O)OC(OCc2ccc(Cl)cc2)C1OCc1cc2ccccc2[nH]1
+85,17,O=c1oc2cc(OCc3ccc(-c4cc5cc(Cl)ccc5[nH]4)o3)ccc2c2c1CCC2
+85,18,O=c1oc2cc(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)ccc2c2c1CCC2
+85,19,O=c1ccc2c(Cl)c(Cl)c(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)cc2o1
+85,20,O=c1ccc2c(Cl)c(Cl)c(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)cc2o1
+86,0,CC1Cc2ccccc2C(c2ccc(S(C)(=O)=O)cc2)N1
+86,1,CC1Cc2ccccc2C(c2ccc(S(C)(=O)=O)cc2)N1
+86,2,CC1Cc2ccccc2C(c2ccc(S(C)(=O)=O)cc2)N1
+86,3,CC1Cc2ccccc2C(c2ccc(S(C)(=O)=O)cc2)N1
+86,4,CC1Cc2cc(O)ccc2C(c2ccc(S(C)(=O)=O)cc2)N1
+86,5,CC1Cc2cc3c(cc2C(C)N1)C(=O)c1ccccc1-3
+86,6,CC1Cc2cc(C(=O)Oc3ccc(F)cc3)ccc2C(C)N1
+86,7,CC1Cc2cc(C(=O)Oc3ccc(F)cc3)ccc2C(C)N1
+86,8,CC1Cc2cc(C(=O)Oc3ccc(F)cc3)ccc2C(C)N1
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccc(C2c3ccccc3CN2S(=O)(=O)c2ccccc2OC)cc1
+86,15,COc1ccccc1S(=O)(=O)N1c2ccc(-c3ccc(F)cc3)cc2CC1C(=O)O
+86,16,COc1ccccc1S(=O)(=O)N1c2ccc(-c3ccc(O)cc3)cc2CC1C(=O)O
+86,17,COc1ccccc1S(=O)(=O)N1c2ccc(-c3ccc(O)cc3)cc2CC1C(=O)O
+86,18,CNc1cccc2c1C(=O)c1cc(C(=O)c3ccc(O)cc3)c(O)cc1-2
+86,19,CNc1cccc2c1C(=O)c1cc(C(=O)c3ccc(O)cc3)c(O)cc1-2
+86,20,CNc1cccc2c1C(=O)c1cc(C(=O)c3ccc(O)c(O)c3)ccc1-2
+87,0,COc1ccc(NC(=S)NN=CCc2ccccc2)cc1
+87,1,COc1ccc(NC(=S)NN=CCc2ccccc2)cc1
+87,2,COc1ccc(NC(=S)NN=CCc2ccccc2)cc1
+87,3,COc1ccc(NC(=S)NN=CCc2ccccc2)cc1
+87,4,COc1ccc(NC(=S)NN=CCc2ccccc2)cc1
+87,5,COc1ccc(NC(=S)NN=CCc2ccccc2)cc1
+87,6,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,7,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,15,O=C(NCCn1c(=S)[nH]c2ccccc21)C(c1ccccc1)c1ccccc1
+87,16,O=C(NCCn1c(=S)[nH]c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1
+87,17,O=C(NCCn1c(=S)[nH]c2ccccc21)C(Cc1ccccc1)NC(=O)C(Cl)(Cl)Cl
+87,18,O=C(NCCn1c(=S)[nH]c2ccccc21)C(Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
+87,19,O=C(NCc1cc(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12)C(O)(c1ccccc1)c1ccccc1
+87,20,[N-]=[N+]=NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
+88,0,O=C(CN1CCC(C(=O)c2ccccc2F)CC1)NN=Cc1ccc(Br)cc1
+88,1,O=C(CN1CCC(C(=O)c2ccccc2F)CC1)NN=Cc1ccc(Br)cc1
+88,2,O=C(CN1C(=O)c2ccc(-c3noc(-c4ccccc4)n3)cc2C1=O)Nc1ccccc1C(F)(F)F
+88,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCc1cccc(C(F)(F)F)c1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCc1cccc(C(F)(F)F)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3c(F)cccc3F)o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3c(F)cccc3F)o2)c1
+88,7,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(Cl)cc2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(OCCCC(F)(F)F)c2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(OCCCCc3ccccc3)c2)C1
+88,16,O=C(NCCC1CCN(C(=O)C(Cc2ccccc2)N2CC(C(=O)NCc3cccc(Br)c3)CC2=O)CC1)c1cccc([N+](=O)[O-])c1
+88,17,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(CCNC(=O)C(F)(F)F)CC2)C1
+88,18,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(=O)c2ccc(C(=O)N3CCC(CCO)CC3)cc2)C1
+88,19,[N-]=[N+]=NC(Cc1cc(O)c(C(=O)NC(CCC(=O)O)C(=O)O)cc1I)(C(=O)O)C(=O)O
+88,20,[N-]=[N+]=NC(Cc1cc(O)c(C(=O)NC(CCC(=O)O)C(=O)O)cc1I)(C(=O)O)C(=O)O
+89,0,O=C1CNC(=S)N1Cc1ccccc1
+89,1,O=C1CNC(=S)N1Cc1ccccc1
+89,2,O=C1CNC(=S)N1Cc1ccccc1
+89,3,O=C1CNC(=S)N1Cc1ccccc1F
+89,4,O=C1CNC(=S)N1Cc1ccccc1F
+89,5,O=C1CNC(=S)N1Cc1ccccc1F
+89,6,O=C1CNC(=S)N1Cc1ccccc1F
+89,7,O=C1CNC(=S)N1Cc1ccccc1F
+89,8,O=C1CNC(=S)N1Cc1ccccc1F
+89,9,O=C1CNC(=S)N1Cc1ccccc1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,13,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,14,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,15,O=C1N(CC(O)c2cccc(Cl)c2)CCN1c1ccccc1
+89,16,O=C1N(Cc2ccccc2)CCN1CC(O)c1cccc(Cl)c1
+89,17,O=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,18,O=C(O)Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2ccccc21
+89,19,O=C(O)Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2ccccc21
+89,20,O=C(O)Cn1c(=O)n(-c2ccc(C(F)(F)F)cc2)c2ccccc21
+90,0,COc1ccc(OC(C)c2ccccc2)cc1
+90,1,COc1ccc(OC(C)c2ccccc2)cc1
+90,2,COc1ccc(OC(C)c2ccc(F)cc2)cc1
+90,3,COc1ccc(OC(C)c2ccc(F)cc2)cc1
+90,4,COc1ccc(OC(C)C(=O)O)cc1
+90,5,COc1ccc(OC(C)C(=O)O)cc1
+90,6,COc1ccc(OC(C)C(=O)O)cc1
+90,7,COc1ccc(OC(C)C(=O)O)cc1OC
+90,8,COc1ccc(OC(C)C(=O)O)cc1OC
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
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+90,12,COc1cccc(OC2(C(=O)O)C(=O)Nc3ccccc32)c1
+90,13,COc1cccc(OC2(C(=O)O)C(=O)Nc3ccccc32)c1
+90,14,COc1cccc(OC2(C(=O)O)C(=O)Nc3ccccc32)c1
+90,15,COc1cccc(OC2(C(=O)O)C(=O)Nc3ccccc32)c1
+90,16,COc1cccc(OC2(C(=O)O)C(=O)Nc3ccccc32)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..6f959c1e1df630e4554279cb1b928deae83bc1bc
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_1.csv
@@ -0,0 +1,2101 @@
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+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+34,2,CN(C)C(=O)CCC1=NOC2C3CC(C=C3C(=O)NCC3CC3)C12
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+34,9,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,10,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,11,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,13,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,14,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+34,19,NS(=O)(=O)C(C(=O)NCCCN1CCN(c2nccnc2CCC(=O)O)CC1)C1CCCC1
+34,20,NS(=O)(=O)C(C(=O)NCCCN1CCN(c2nccnc2CCCCO)CC1)c1cccnc1
+35,0,O=C(CCCSc1ccccc1Br)Nc1ccccc1N1CCCC1
+35,1,O=C(CCCSc1nc2cc(Cl)ccc2s1)Nc1ccccc1S(=O)(=O)N1CCCC1
+35,2,O=C(CCCSc1nc2cc(Cl)ccc2s1)Nc1ccccc1Sc1ccccc1
+35,3,O=C(CCCN1CCN(c2ccccc2Br)CC1)Nc1cccc(Br)c1
+35,4,O=C(CCCN1CCN(c2ccccc2Br)CC1)Nc1ccccc1C(=O)O
+35,5,O=C(CCCN1CCN(c2ccccc2Br)CC1)NCc1ccc(Cl)cc1
+35,6,O=C(CCCN1CCN(c2ccccc2Br)CC1)NCc1ccc(Cl)cc1
+35,7,O=C(CCCN1CCN(c2ccccc2Br)CC1)NCc1ccc(F)cc1
+35,8,O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1ccc(Br)cc1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)N1CCN(Cc2ccccc2)CC1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,12,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,13,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,14,O=C(Cc1cccc(Nc2ncnc3c(C(F)(F)F)cccc23)c1)NCCN1CCNCC1
+35,15,O=C(Cc1cccc(-n2c(C=Cc3ccccc3F)nc3ccccc3c2=O)c1)NCCN1CCCC1
+35,16,O=C(c1ccc(CNc2ncnc3c(C(F)(F)F)cccc23)cc1)N1CCN(Cc2ccccc2)CC1
+35,17,O=C(c1ccc(Nc2ncnc3c(-c4nnco4)cccc23)cc1)N1CCN(CCc2ccccc2)CC1
+35,18,O=C(c1ccc(Nc2ncnc3c(-c4nnco4)cccc23)cc1)N1CCN(CCc2ccccc2)CC1
+35,19,O=C(c1ccc(Nc2ncnc3c(-c4nnco4)cccc23)cc1)N1CCN(CCc2ccccc2)CC1
+35,20,O=C(c1ccc(Nc2ncnc3c(-c4nnco4)cccc23)cc1)N1CCN(CCc2ccccc2)CC1
+36,0,Cc1ccc(C#N)cc1Cl
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+36,2,Cc1ccc(C#N)cc1Cl
+36,3,Cc1ccc(C#N)cc1Cl
+36,4,Cc1ccc(C#N)cc1Cl
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+36,8,Cc1ccc(C=CC#N)cc1Cl
+36,9,Cc1ccc(C=CC#N)cc1Cl
+36,10,Cc1ccc(C=CC#N)cc1Cl
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+38,0,COCCSCC1=CC(=O)c2ccccc2C1=O
+38,1,COCCSCC1OC(O)C(O)C(O)C1O
+38,2,COCC1=CC(=O)C(O)=C(CCO)C1=O
+38,3,COCC1=CC(=O)C(O)=C(CCO)C1=O
+38,4,COCCS(=O)(=O)CC1CC(NS(=O)(=O)c2ccccc2)CC(CO)O1
+38,5,COCCS(=O)(=O)CC1CC(NS(=O)(=O)c2ccccc2)CC(CO)O1
+38,6,COCCS(=O)(=O)CCN1C(=O)C(C)=C(O)C1=O
+38,7,COCCS(=O)(=O)CCN1C(=O)C(C)=C(C)C1=O
+38,8,COCCS(=O)(=O)CCN1C(=O)C(C)=C(C)C1=O
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+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
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+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
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+38,18,COc1cc(NC(=O)c2cnccn2)c(OC)cc1CCC(=O)O
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+38,20,COc1cc(NC(=O)c2cnccn2)c(OC)cc1CCC(=O)NC1CCCCC1
+39,0,C=CCOc1cccc(OC)c1OC
+39,1,C=CCOc1cccc(OC)c1OC
+39,2,C=CCOc1ccc(OC)c(C(F)(F)F)c1
+39,3,C=CCOc1ccc(OC)c(C(F)(F)F)c1
+39,4,C=CCOc1ccc(OC)c(C(F)(F)F)c1
+39,5,C=CCNc1ccc(OC(C)(C)C)cc1
+39,6,C=CCNc1ccc(OC(C)(C)C)cc1
+39,7,C=CCNc1ccc(OC(C)(C)C)cc1
+39,8,C=CCNc1ccc(OC(C)(C)C)cc1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,14,C=CCN1Cc2ccc(OCC(F)(F)F)cc2C1
+39,15,C=CCN1Cc2ccc(OCC(F)(F)F)cc2C1
+39,16,C=CCN1Cc2ccc(OCC(F)(F)F)cc2C1
+39,17,C=CCN1CCc2cc(OCC(F)(F)F)ccc21
+39,18,Cc1ccc(CNC(=S)Nc2ccc(F)c(F)c2)cc1
+39,19,Cc1ccc(CN(C(=S)Nc2ccc(F)cc2)C2CCCCC2)cc1
+39,20,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
+40,0,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,1,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,2,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,3,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,4,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,5,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,6,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,7,CCCCN=C(S)NNS(=O)(=O)c1ccccc1
+40,8,CCCCN=C(S)NN=Cc1ccc(O)cc1
+40,9,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCN(Cc1ccccc1)CS(=O)(=O)c1cccc2ccccc12
+40,12,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,13,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,14,CCCN(C=Nn1c(C)nc2ccccc2c1=O)Cc1ccccc1
+40,15,CCCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2[nH]1
+40,16,CCCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2[nH]1
+40,17,CCCN(Cc1ccccc1)C(=O)NN=Cc1ccc(O)cc1
+40,18,CCCN(Cc1ccccc1)C(=O)NN=Cc1ccc(O)cc1
+40,19,CCCN(Cc1ccccc1)C(=O)N1CCCN(Cc2ccccc2)CC1
+40,20,CCCN(Cc1ccccc1)C(=O)N1CCCN(Cc2ccccc2)CC1
+41,0,CC1=CC(=O)C(O)C2(C)C1CCC1(C)C2CCC2C(C)(CCC(=O)O)C(C(C)(C)C(=O)O)CCC21C
+41,1,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCO)OC(=O)C4OC43C12C
+41,2,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCO)OC(=O)C4OC43C12C
+41,3,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCC(C)C)OC(=O)CC3C12C
+41,4,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCC(C)C)OC(=O)CC3C12C
+41,5,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(C(O)CCCCC(C)C)OC(=O)CC3C12C
+41,6,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,7,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
+41,14,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
+41,15,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
+41,16,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCc1ccccc1
+41,17,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCc1ccccc1
+41,18,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCCc1ccccc1
+41,19,Cc1cc(C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NCCc2ccccc2)no1
+41,20,Cc1cc(C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NCCc2ccccc2)no1
+42,0,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,1,O=C(NN=Cc1ccco1)c1ccncc1
+42,2,O=C(NN=Cc1ccco1)c1ccncc1
+42,3,O=C(NN=Cc1ccco1)c1ccncc1
+42,4,O=C(NN=Cc1ccco1)c1ccncc1
+42,5,O=C(NN=Cc1ccco1)c1ccncc1
+42,6,O=C(NN=Cc1ccco1)c1ccncc1
+42,7,O=C(NN=Cc1ccco1)c1ccncc1
+42,8,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1nccn1CCOc1ccc(Cl)cc1
+42,13,O=[N+]([O-])c1nccn1CCOc1ccc(Cl)cc1
+42,14,Cn1cnnc1SCC(=O)NC1CC1
+42,15,Cn1cnnc1SCC(=O)NC1CC1
+42,16,Cn1cnnc1SCC(=O)NC1CC1
+42,17,Cn1cnnc1SCC(=O)NC1CC1
+42,18,Cn1cnnc1SCC(=O)Nc1cccnc1
+42,19,Cn1cnnc1SCC(=O)Nc1cccnc1
+42,20,Cn1cnnc1SCC(=O)NCc1cccnc1
+43,0,O=C(NCc1ccccc1)C1CCCO1
+43,1,O=C(Nc1ccccc1)C1CC1
+43,2,O=C(Nc1ccccc1)C1CC1
+43,3,O=C(Nc1ccccc1)C1CC1
+43,4,O=C(Nc1ccccc1)C1CCCO1
+43,5,O=C(Nc1ccccc1)C1CCCO1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)N1CCCC1
+43,12,O=C(Nc1ccccc1)N1CCCNCC1
+43,13,O=C(Nc1ccccc1)N1CCCNCC1
+43,14,O=C(Nc1ccccc1)N1CCCNCC1
+43,15,O=C(Nc1ccccc1)N1CCCN(Cc2cccnc2)CC1
+43,16,O=C(Nc1ccccc1)N1CCCN(Cc2cccnc2)CC1
+43,17,O=C(Nc1ccccc1)N1CCCN(Cc2cccnc2)CC1
+43,18,O=C(Nc1ccccc1)N1CCCN(Cc2cccnc2)CC1
+43,19,CNC(=O)Nc1nnc[nH]1
+43,20,CNC(=O)Nc1nnc[nH]1
+44,0,O=C(O)CCc1ccccc1O
+44,1,O=C(O)CCc1ccccc1O
+44,2,O=C(O)CCc1ccccc1O
+44,3,O=C(O)CCc1ccccc1O
+44,4,O=C(O)CCc1ccccc1O
+44,5,O=C(O)CCc1ccccc1O
+44,6,O=C(O)CCc1ccccc1O
+44,7,O=C(OCCCc1ccccc1)c1ccccc1
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1
+44,15,O=C(NCCc1ccccc1)c1ccccc1
+44,16,O=C(NCCc1ccccc1)c1ccccc1
+44,17,O=C(NCCc1ccccc1)NCc1ccccc1
+44,18,O=C(NCCc1ccccc1)NCc1ccccc1
+44,19,O=C(NCCc1ccccc1)NCc1ccccc1
+44,20,O=C(NCCc1ccccc1)NCc1ccccc1
+45,0,C=CC(C)(O)CCC=C1CC(CO)(COC(=O)C=Cc2ccccc2O)OC1=O
+45,1,C=CC(C)(O)CCC=C1CC(CO)(COC(=O)CNC(=O)OCc2ccccc2)OC1=O
+45,2,C=CC(C)(O)CCC=C1CC(CO)(COC(=O)CNC(=O)OCc2ccccc2)OC1=O
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+45,4,CC(C)=CCCC(C)=CCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O
+45,5,CC(C)=CCCC(C)=CCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O
+45,6,CC(C)=CCCC(C)=CCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O
+45,7,CC(C)=CCCC(C)=CCOC1C(NC(=O)Cc2ccccc2)CC(NCc2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)CCC(=O)O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,12,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
+45,13,CC(C)CN(CCC1CCCCC1)C(=O)Cn1c(CNC(=O)c2ccccc2)ccc(OCCN2CCOCC2)c1=O
+45,14,CC(C)CN(CCC1CCCCC1)C(=O)Cn1c(CNC(=O)c2ccccc2Cl)ccc(OCCN2CCCCC2)c1=O
+45,15,CC(C)CN(CCC1CCCCC1)C(=O)Cn1c(CNC(=O)c2ccccc2Cl)ccc(CCO)c1=O
+45,16,CC(C)CN(CCC1CCCCC1)C(=O)Cn1c(CNC(=O)CNC(=O)OCc2ccccc2)cccc1=O
+45,17,CC(C)CN(CCC1CCCCC1)C(=O)Cn1c(CNC(=O)CNC(=O)OCc2ccccc2)cccc1=O
+45,18,CC(C)CN(CC1CCCCC1)C(=O)CNC(=O)Cn1c(CC(C)(C)C)ccc(N)c1=O
+45,19,CC(C)C(NC(=O)CCn1cccn1)C(=O)NC(CC1CCCCC1)C(O)CCCc1ccccc1
+45,20,CC(C)C(NC(=O)CN1CCCC(CNC(=O)C2CCCCC2)C1)C(=O)c1nccs1
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+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
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+47,0,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(Cl)cc1S(C)(=O)=O
+47,1,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(Cl)cc1S(C)(=O)=O
+47,2,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(Cl)cc1S(C)(=O)=O
+47,3,CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,4,CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,5,CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,6,CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,7,CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
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+47,14,NC(CC(=O)NCCc1ccccc1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
+47,15,NC(CC(=O)NCCc1ccccc1)C(=O)N1CCNC(C(F)(F)F)C1
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+48,0,O=P(O)(O)C(Cl)CCCO
+48,1,O=P(O)(O)C(Cl)CCCO
+48,2,O=P(O)(O)C(Cl)CCCO
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+48,8,OCCCC(F)(F)F
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+48,18,O=P(O)(O)C(=S)NC(CO)Cc1ccccc1
+48,19,OCC(CC(F)(F)F)Nc1ccccc1
+48,20,OCC(CC(F)(F)F)Nc1ccccc1
+49,0,COC(=O)C=CC=Cc1ccc(OCCN2CCN(c3ccc(OC)cc3)CC2)c(OC)c1
+49,1,COC(=O)C=Cc1ccc(OCCNc2ccc(C#N)c3ccccc23)c(OC)c1
+49,2,COC(=O)C=Cc1ccc(OCCNc2nc(Nc3ccc(C#N)cc3)ncc2Cl)cc1
+49,3,COC(=O)C=Cc1ccc(OCCNc2nc(Nc3ccc(C#N)cc3)ncc2Cl)cc1
+49,4,COC(=O)C=Cc1ccc(OCCNc2ccnc(Nc3ccc(C#N)cc3)n2)c(OC)c1
+49,5,CC(O)C(C)NCC=CCNc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1
+49,6,CC(O)C(C)NCC=CCNc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1
+49,7,CC(O)C(CNCC=Cc1ccc(Cl)cc1)NC(=O)CNS(=O)(=O)c1ccc2cc(Cl)ccc2c1
+49,8,CC(O)C(N)CNCc1ccc(CNc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,12,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,13,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,14,CC(N)C(=O)NCCNCc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,15,CC(N)C(=O)NCCNCc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,16,CC(N)C(=O)NCCNCc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,17,CC(N)C(=O)NCCNCc1ccc(Nc2cc(NCCCNc3ccnc4cc(Cl)ccc34)ncn2)cc1
+49,18,CC(N)C(=O)NCCNCc1ccc(Nc2cc(NCCCNc3ccnc4cc(Cl)ccc34)ncn2)cc1
+49,19,CN(C)C(=O)Nc1nc2cc(-c3ccnc(NCCCNCCO)n3)ccc2[nH]1
+49,20,CN(C)C(=O)Nc1nc2cc(-c3ccnc(NCCCNCCO)n3)ccc2[nH]1
+50,0,C=CCNC(=O)OC(C)(C)C
+50,1,C=CCNC(=O)OC(C)(C)C
+50,2,C=CCNC(=S)Nc1cc(Cl)nc(Cl)c1
+50,3,C=CCNC(=S)Nc1c(C)ncc(Cl)c1O
+50,4,CNCC1(O)CC1(C)C
+50,5,CNCC1(O)CC1(C)C
+50,6,CNCC1(O)CC1(C)C
+50,7,CNCC1(O)CC1(C)C
+50,8,CNCC(O)C1(N)C(C)(C)CCCC12CCCCC2
+50,9,CNCC(O)C1(N)C(C)(C)CCCC12CCCCC2
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC(O)CN1CCOCC1
+50,12,CNCC(O)CN1CCOCC1
+50,13,CNCC(NC(C)=O)c1ccc(Cl)o1
+50,14,CNCC(NC(C)=O)C(=O)Nc1cn[nH]n1
+50,15,CNc1nc(NC(C)C2CC2)nc(N)c1C#N
+50,16,CNc1nc(NC(C)C2CC2)nc(N)c1C#N
+50,17,CNc1nc(NC(C)C2CC2)nc(N)c1C#N
+50,18,CNc1nc(NC(C)CN2CCOCC2)nc(Cl)c1C
+50,19,CNc1nc(NC(C)CN2CCOCC2)nc(OC)c1C
+50,20,CNc1nc(NC(C)CN2CCOCC2)nc(OC)c1C
+51,0,CC(CCO)NC(=O)C(S)c1ccccc1
+51,1,CC(CCO)NC(=O)C(S)c1ccccc1
+51,2,CC(CCO)NC(=O)C(S)c1ccccc1
+51,3,CC(CCO)NC(=O)C(S)c1ccccc1
+51,4,CC(CCNC(=O)C(C)O)Sc1ccccc1
+51,5,CC(CNCC(=O)O)C(O)c1cccs1
+51,6,CC(=O)NCCC(O)C(N)CS
+51,7,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,8,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCC(Cn1ccnc1)C(O)c1ccccc1
+51,12,CC(=O)NCC(Cn1ccnc1)C(O)c1ccccc1
+51,13,CC(=O)NCC(Cn1ccnc1)C(O)c1ccccc1
+51,14,CC(=O)NCC(Cn1ccnc1)C(O)c1ccccc1
+51,15,CC(=O)NCC(Cn1ccnc1)C(O)c1ccccc1
+51,16,CC(=O)NCC(Cn1ccnc1)C(O)c1ccccc1
+51,17,CC(=O)NCC(NC(=O)C(c1ccccc1)c1ccccc1)c1ncc[nH]1
+51,18,CC(=O)NCC(NC(=O)C(c1ccccc1)c1ccccc1)c1nccn1C
+51,19,CC(=O)NCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(N)=O
+51,20,CC(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(N)=O
+52,0,CCCCCCCCCC(=O)NN=Cc1ccccc1O
+52,1,CCCCCCCCCC(=O)NN=Cc1ccccc1O
+52,2,CCCCCCCCCC(=O)NN=Cc1cc2c(cc1O)OCO2
+52,3,CCCCCCCCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])C(=O)c1ccccc1-2
+52,4,CCCCCCCCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])C(=O)c1ccccc1-2
+52,5,CCCCCCCCCC(=O)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,6,COCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,7,COc1ccc(CCCC(=O)Nc2cc3c(cc2[N+](=O)[O-])C(C)(C)CCC3(C)C)cc1
+52,8,COc1ccc(CCCC(=O)Nc2cc3c(cc2[N+](=O)[O-])C(C)(C)CCC3(C)C)cc1
+52,9,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,12,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1OCc1ccccc1
+52,13,COc1cc(CCC(=O)NCc2ccccc2N2CCN(C)CC2)ccc1OC1CCCC1
+52,14,COc1cc(CCC(=O)NCc2ccccc2N2CCN(C)CC2)cc(OC)c1OC
+52,15,COc1cc(CCC(=O)NCc2ccccc2N2CCN(C)CC2)ccc1C(=O)O
+52,16,COc1cc(CCC(=O)NCC(=O)Nc2ccccc2C)cc(OC)c1OC
+52,17,COc1cc(CCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
+52,18,COc1cc(CCC(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc(OC)c1OC
+52,19,COc1cc(CCC(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc(OC)c1OC
+52,20,COc1cc(CCC(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc(OC)c1OC
+53,0,O=C(Nc1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1
+53,1,O=C(Nc1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1
+53,2,CN(C)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1
+53,3,CN(C)c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1
+53,4,CN(C)c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1
+53,5,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,6,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
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+53,13,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1)C1CCCCC1
+53,14,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1)C1CCCCC1
+53,15,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(OC3CCCC3)nc2)cc1)c1ccccn1
+53,16,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(OC3CCCC3)nc2)cc1)c1ccccn1
+53,17,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(F)nc2)cc1)C1CCCCC1
+53,18,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(N)nc2)cc1)C1CCCCC1
+53,19,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(N)nc2)cc1)C1CCCCC1
+53,20,CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(N)nc2)cc1)C1CCCCC1
+54,0,COc1cccc(C(=O)Oc2ccc(Cl)cc2S(=O)(=O)N2CCCCC2)c1
+54,1,COc1cccc(C(=O)Oc2ccc(Cl)cc2S(=O)(=O)N2CCCCC2)c1
+54,2,COc1ccc(C(=O)Oc2ccnc3sc(C)c(C)c23)cc1OC
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+54,9,COc1ccc2c(c1)C1CCN(C(=O)c3ccc(OC)c(OC)c3)CC1CC2
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+54,11,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,12,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,13,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,14,CC(C)n1cc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cn1
+54,15,CC(C)n1cc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cn1
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+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,14,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+65,15,CCCCN(CCCC)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
+65,16,CCCC(=O)NC(Cc1ccccc1)C(=O)CCc1ccccc1
+65,17,CCCC(=O)NC(Cc1ccccc1)C(=O)CCc1ccccc1
+65,18,CCCC(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
+65,19,Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)NCc2ccccc2)c1
+65,20,Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)NCc2ccccc2)c1
+66,0,CCOc1cccc(CN2CC(CO)C(NC(=O)c3ccccc3Cl)C2)c1
+66,1,CCOc1ccc(Cn2nnc(-c3nc4cccc(Cl)c4o3)c2N)cc1OCC
+66,2,CCOc1ccc(Cn2nnc(C(=O)Nc3ccccc3Cl)c2N)cc1OCC
+66,3,CCOc1ccc(Cn2cc(CN3CC(F)(F)CC3C)nn2)cc1OCC
+66,4,CCOc1ccc(Cn2cc(CN3CCCC3C(N)=O)nn2)cc1Cl
+66,5,CCOc1ccc(CN2CCN(Cc3ccccc3Cl)C2CC(C)C)cc1OC
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,12,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,13,CCOc1ccc2nc(NCCn3nc(-c4ccccc4C)ccc3=O)sc2c1
+66,14,CCNc1ccnc(N2CCC(n3cc(CCC(=O)Nc4ccccc4C)nn3)C2)n1
+66,15,CCN1CCCC1CNc1ccnc(Nc2ccccc2C(=O)NCC2CC2)n1
+66,16,CCN1CCCC1CNc1ccnc(Nc2ccccc2C(=O)NCC2CC2)n1
+66,17,CCN1CCCC1CNc1ccnc(Nc2ccccc2C(=O)NCC2CC2)n1
+66,18,CCN1CCc2ccc(NC(=O)CNCc3csc(Cc4ccccc4)n3)cc21
+66,19,CCN1CCc2ccc(NC(=O)CNCCc3cnc4ncnn4c3)cc21
+66,20,CCN1CCc2ccc(NC(=O)CNCCc3cnc4ncnn4c3)cc21
+67,0,O=C(O)CCOCCO
+67,1,O=C(O)CCNCCO
+67,2,O=C(O)CCNCCO
+67,3,O=C(O)CCNCCO
+67,4,COCCCNC(=O)OCC(C)C
+67,5,COCCCNC(=O)OCC(C)C
+67,6,COCCCNC(=O)OCC(C)C
+67,7,COCCCNC(=O)NCCO
+67,8,COCCCNC(=O)NCCO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCC1CCOC1
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CNCC(NCCO)C(C)C
+67,15,COC(=O)CNCC(NCCO)C(C)C
+67,16,COC(=O)CNCC(NCCO)C(C)C
+67,17,COC(=O)CNCC(NCCO)C(C)C
+67,18,COC(=O)CNC(NCCC(N)=O)C(=O)OC
+67,19,COC(=O)CNC(NCCC(N)=O)C(=O)OC
+67,20,COC(=O)CNC(NCCCN(C)C)C1CCCCC1
+68,0,CCCC(CCC)C(=O)NC1CCN(c2ccc3c(c2)CCC2CC(C)C(=NO)C2C3OC(C)=O)CC1
+68,1,CCCC(=O)c1cnc2c(OC)cccc2c1NCCCN1CCN(c2cccc(OC)c2)CC1
+68,2,CCC(CC)Cc1cc2cc(S(=O)(=O)NC3CC3)ccc2n1Cc1cccc(OC(F)(F)F)c1
+68,3,CCC(CC)Cc1cc2cc(S(=O)(=O)NC3CC3)ccc2n1Cc1cccc(OC(F)(F)F)c1
+68,4,CCC(CC)COc1cccc(-c2nc3cc(-c4ccc(Cl)cc4)nc(-c4cccc(Cl)c4)c3n2CCN(C)C)c1
+68,5,CCC(CC)c1nc(-c2ccc(NS(=O)(=O)c3cccc(NC(=O)CC(C)(C)C)c3)cc2)no1
+68,6,CCC(CC)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)n1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,12,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,13,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,14,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCNCC(F)(F)F)c3)ccc2[nH]1
+68,15,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCNCC(F)(F)F)c3)ccc2[nH]1
+68,16,CCC(=O)c1ncn(CCCNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(Cl)c2)n1
+68,17,CC(=O)Cc1nc2ccccc2n1C1CCN(CCCNC(=O)C=Cc2cccc(Cl)c2Cl)CC1
+68,18,CC(=O)c1cccc(Nc2nc3ccccc3nc2NCCCCCCN2CCC(c3ccc4ccccc4c3OCC(F)(F)F)CC2)c1
+68,19,CC(=O)c1cccc(Nc2nc3ccccc3nc2NCCCCCCNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1
+68,20,CC(=O)c1cccc(Nc2nc3ccccc3nc2NCCCCCCNC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1
+69,0,COc1cc(-c2nc3cccnc3s2)cc(NC(=O)C=Cc2ccc(Cl)cc2)c1OC
+69,1,COc1cc(-c2n[nH]c(=S)o2)cc(NC(=O)C=Cc2ccc(Cl)cc2)c1OC
+69,2,COc1cc(-c2nn(CN3CCOCC3)c(=S)o2)cc(NC(=O)C=Cc2ccc(Cl)cc2)c1OC
+69,3,COc1cc(-c2nn(CN3CCOCC3)c(=S)o2)cc(NC(=O)C=Cc2ccc(Cl)cc2)c1OC
+69,4,COC(=O)CNc1c(Nc2ccc(C)c(C)c2)c(=O)c1=O
+69,5,COC(=O)CNc1c(Nc2ccc(C)c(C(=O)N3CCCC3)c2)c(=O)c1=O
+69,6,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+69,7,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+69,8,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+69,9,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1)c1ccc(Cl)cc1Cl
+69,13,CC(Nc1nc2ccc(NC(=O)CNC(=O)c3cccnc3)cc2s1)c1ccc(Cl)cc1Cl
+69,14,CC(Nc1nc(NCCN2CCOCC2)nc2c(NCc3ccccc3)ncnc12)c1ccc(Cl)cc1
+69,15,CC(Nc1nc(NCCN2CCOCC2)nc2c(NCc3ccccc3)ncnc12)c1ccc(Cl)cc1
+69,16,CC(Nc1nc(NCCN2CCOCC2)nc2c(NCc3ccccc3)ncnc12)c1ccc(Cl)cc1
+69,17,CN(C)CCn1nc(NC(=O)CNc2nc3ccccc3s2)c2cnc(Nc3ccc4scnc4c3)nc21
+69,18,CN(C)c1ccc(Nc2nc(Nc3nnc(CC(=O)N4CCOCC4)s3)nc3ccccc23)cc1
+69,19,CN(C)c1ccc(Nc2nc(Nc3nnc(CC(=O)N4CCOCC4)s3)nc3ccccc23)cc1
+69,20,CN(C)c1ccc(Nc2nc(Nc3nnc(CCC(=O)Nc4ccccn4)s3)nc3ccccc23)cc1
+70,0,COc1c(O)c(O)c2ccccc2c1O
+70,1,COc1c(O)c(O)c2ccccc2c1O
+70,2,COc1c(O)c(O)c2ccccc2c1O
+70,3,COc1c(O)c(O)c2ccccc2c1O
+70,4,O=C(Nc1cccc2ccccc12)Oc1ccc(F)cc1
+70,5,O=C(Nc1cccc2ccccc12)C(O)O
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,13,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,14,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,15,COC(=O)Nc1ccc(O)c2ncncc12
+70,16,COC(=O)NC1=CC=CCC1(O)C(F)(F)F
+70,17,COC(=O)NC1=CC=CC2(C=NC=NC2)C1(O)c1ccccc1
+70,18,COC(=O)Nc1nc(NC2CCOCC2)c2ccccc2n1
+70,19,CNC(=O)NC(Nc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F
+70,20,CNC(=O)NC(Nc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F
+71,0,Cn1c(Cl)c(Cl)c(-c2ccccc2)c1-c1ccc(Cl)cc1
+71,1,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,2,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,3,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,4,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,5,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,17,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,18,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,19,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,20,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(Cc2ccccc2)c1=O
+72,0,N#Cc1ccccc1Cl
+72,1,N#Cc1ccccc1Cl
+72,2,N#Cc1ccccc1Cl
+72,3,N#Cc1ccccc1Cl
+72,4,O=Cc1ccco1
+72,5,O=C(O)c1ccccc1Cl
+72,6,O=C(O)c1ccccc1Cl
+72,7,O=C(O)c1ccccc1Cl
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Nc1ccccc1Cl)c1ccco1
+72,13,O=C(Nc1ccccc1Cl)c1ccco1
+72,14,O=C(Nc1ccccc1Cl)c1ccco1
+72,15,O=C(Nc1ccccc1Cl)c1ccco1
+72,16,O=C(Nc1ccccc1Cl)c1ccco1
+72,17,O=C(Nc1ccccc1Cl)c1ccco1
+72,18,O=C(Nc1ccccc1Cl)c1ccco1
+72,19,O=C(Nc1ccccc1Br)c1cccnc1
+72,20,O=C(Nc1ccccc1Br)c1cccnc1
+73,0,CCCN(CCC)C(O)(C(F)(F)F)C(F)(F)F
+73,1,CCCN(CCC)C(O)(C(F)(F)F)C(F)(F)F
+73,2,CCCN(CCC)C(O)(C(F)(F)F)C(F)(F)F
+73,3,CCCN(CCC)C(=S)NC1CCCCC1
+73,4,CCCN(CCC)C(=S)NC1CCCCC1
+73,5,CCCN(CCC)C(=O)NC1CCC(C)(C)CC12CCCC1(CCCCC1)C2
+73,6,CCCN(CCC)C(=O)NC1CCC(C)(C)CC12CCCC1(CCCCC1)C2
+73,7,CCCN(CCC)C(=O)NC1CCC(C)(C)CC12CCCC1(CCCCC1)C2
+73,8,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,9,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,12,CC1CCC2CCCCC12C(C)CNC(=O)NC(C)(C)C
+73,13,CC1CCC2CCCCC12C(C)CNC(=O)NC(C)(C)C
+73,14,CC1CCC2CCCCC12C(C)CNC(=O)NC(C)(C)C
+73,15,CC(CNC(=O)NC(C)(C)C)NCc1cnccn1
+73,16,CC(CNC(=O)NC(C)(C)C)NCc1cnccn1
+73,17,CC(CNC(=O)NC(C)(C)C)NCc1cnccn1
+73,18,CC(CNC(=O)Nc1cnccn1)C(c1ccccc1)c1ccccc1
+73,19,CC(CNC(=O)Nc1cnccn1)C(CC(N)=O)NC(=O)C(F)(F)F
+73,20,CC(CNC(=O)Nc1cnccn1)C(CC(N)=O)NC(=O)C(F)(F)F
+74,0,CNS(=O)(=O)Cc1cccc(Br)c1CN1CCCC1
+74,1,CNS(=O)(=O)Cc1cccc(Br)c1CN1CCCC1
+74,2,CNS(=O)(=O)Cc1cccc(Br)c1CN1CCSCC1
+74,3,CNS(=O)(=O)CC1CCC(NC(=O)c2ccccc2Cl)C(CO)O1
+74,4,CN1CCN(CCc2cc3cccc([N+](=O)[O-])c3o2)CC1
+74,5,CN1CCN(CCc2cc3cccc(N)c3o2)CC1
+74,6,CN1CCN(CCc2cc3cccc(N)c3o2)CC1
+74,7,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)Cc2c(N3CCc4ccccc4C3)sc3ccccc23)CC1
+74,14,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,15,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,16,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+74,17,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3cc(-n4cccc4)ccc23)CC1
+74,18,CN1CCN(C(=O)Cc2cn(CCN3CCCC3)c3ccccc23)CC1
+74,19,CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)CC1
+74,20,CN1CCN(C(=O)Cn2c(-c3ccccc3)cc3c(NCc4ccccc4)ncnc32)CC1
+75,0,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,1,O=C(NC1CC1)c1ccccc1[N+](=O)[O-]
+75,2,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+75,3,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+75,4,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+75,5,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+75,6,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+75,7,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,8,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccc2nccnc2c1
+75,13,CNC(=O)Nc1ccc2nccnc2c1
+75,14,CNC(=O)Nc1ccc2ncc(O)nc2c1
+75,15,CN(C)CN=S(=O)(c1ccccc1)c1ccccc1F
+75,16,CN1CCN(C(=O)c2ccccc2F)C2CS(=O)(=O)CC21
+75,17,CN1CCN(C(=O)CNc2ccccc2F)CC1
+75,18,CN1CCN(C(=O)CNc2ccccc2F)CC1
+75,19,CN1CCN(C(=O)CNc2ccccc2F)CC1
+75,20,CN1CCN(C(=O)CNc2ccccc2F)CC1
+76,0,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,1,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,2,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=c1[nH]c(=S)[nH]cc1CCc1ccccc1
+76,15,CNC1(CCc2ccccc2)SCCCS1
+76,16,CNC(=S)CCCc1ccccc1
+76,17,CNC(=S)NCCCc1ccccc1
+76,18,CNC(=S)NCCCc1ccccc1
+76,19,CN1CCCC1CC(=O)NCc1ccccc1
+76,20,CN1CCCC1C(=O)NCCc1ccccc1
+77,0,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,1,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,2,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,3,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,4,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,5,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,6,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+77,13,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,14,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,15,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+77,16,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+77,17,O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccco1
+77,18,O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccco1
+77,19,O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccco1
+77,20,O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccco1
+78,0,CC(C)(C)COC(=O)c1ccc(Cl)cc1O
+78,1,CC(C)(C)COC(=O)c1ccc(Cl)cc1O
+78,2,CC(C)(C)COC(=O)c1ccc(F)c(Cl)c1
+78,3,CC(C)(C)COC(=O)c1ccc(F)c(Cl)c1
+78,4,CC(C)(C)COC(=O)c1ccc(F)c(Cl)c1
+78,5,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,6,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,7,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,8,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1C(N)CC(C(=O)O)CC1c1ccccc1
+78,14,CC(C)(C)NC(=O)Cn1nc(-c2ccc(F)cc2)cc1-c1ccccc1
+78,15,CC(C)(C)NC(=O)Cn1nc(-c2ccc(F)cc2)cc1-c1ccccc1
+78,16,CC(C)CN(Cc1ccco1)C(=O)c1ccc(-n2cccn2)cc1
+78,17,CC(C)CN(CC(C)C)C1CCC(NC(=O)c2ccc(F)cc2)CC1
+78,18,CC(C)CN(CC(C)C)C1CCC(NC(=O)c2ccc(F)cc2)CC1
+78,19,CC(C)C(NC(=O)CN)C(=O)N1CCC(c2ccc(F)cc2)CC1
+78,20,CC(C)C(NC(=O)CN)C(=O)N1CCC(c2ccc(F)cc2)CC1
+79,0,CCOC(=O)CC1=C(C)OC(=O)C(=O)C12CCCCC2
+79,1,CCOC(=O)CC1=C(C)OC(=O)C(=O)C12CCCCC2
+79,2,CCOC(=O)CC1=C(C)OC(=O)C(=O)C12CCCCC2
+79,3,CCOC(=O)Cc1csc(-c2ccccc2)n1
+79,4,CCOC(=O)Cc1csc(-c2ccccc2)n1
+79,5,CCOC(=O)C1=C(c2ccccc2)CC2CCCCC2(C)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,13,CC(C)=Cc1c(C(C)C)sc2ccccc12
+79,14,CC(C)n1cc(CCC(=O)O)cc1-c1ccccc1
+79,15,CC(C)n1cc(CCC(=O)O)cc1-c1ccccc1
+79,16,CC(C)n1ccc(C(=O)Cc2ccccc2)c1
+79,17,CC(C)n1ccc(C(=O)Cc2ccccc2)c1
+79,18,CC(C)n1ccc(C(=O)Cc2ccccc2)c1
+79,19,CC(C)n1nc(CCc2ccccc2)c2c(N)ncnc21
+79,20,CC(C)n1nc(CCC(=O)O)c2c(-n3cccc3)ncnc21
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+80,1,COc1cc2oc(=O)ccc2cc1OCCC(=O)O
+80,2,COc1cc2oc(=O)ccc2cc1OCCC(=O)O
+80,3,COc1cccc(O)c1C=CC(=O)c1cccs1
+80,4,COc1cccc(O)c1C(=O)C=Cc1cccs1
+80,5,COc1cccc(O)c1C(=O)C=Cc1cccs1
+80,6,COc1ccc(O)cc1C=CC(=O)C=Cc1cccs1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
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+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
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+81,2,COCCNC(=O)c1cc(Oc2ccc3ccccc3c2)c(N(C)C)cc1Cl
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+81,4,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+81,5,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+81,6,COCCNC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)nc2NC(C)C)C1
+81,7,COCCNC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)nc2NC(C)C)C1
+81,8,COCCNC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)nc2NC(C)C)C1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
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+82,1,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,2,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,3,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,4,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,13,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,14,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,15,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,16,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,17,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,18,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,19,Fc1ccc(-n2cc(CNCc3cccs3)cn2)cc1
+82,20,Fc1ccc(-n2cc(CNCc3cccs3)cn2)cc1
+83,0,C=CCC(=O)OCC1CC1
+83,1,C=CCC(=O)OCC1CC1
+83,2,CCCCC[S+]([O-])c1ncccc1C
+83,3,CCCCC[S+]([O-])c1ncccc1C
+83,4,CCCCC(=O)N1CCCC(C)(O)C2(CCCC3(CCCC(Cl)(Cl)C3)C2)C1
+83,5,CCCc1nnc(NC(=O)c2ccco2)s1
+83,6,CCCc1nnc(NC(=O)c2ccco2)s1
+83,7,CCCc1nnc(NC(=O)c2ccco2)s1
+83,8,CCCc1nnc(NC(=O)c2occc2C)s1
+83,9,CCCc1nnc(NC(=O)C2CC2)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CNC(=O)c1cncc(F)c1
+83,15,Cc1nonc1CNC(=O)c1cnccn1
+83,16,Cc1nonc1CNC(=O)c1cnccn1
+83,17,Cc1nonc1CNC(=O)c1cncc(Cl)n1
+83,18,Cc1nonc1CNC(=O)c1cncc(Cl)n1
+83,19,Cc1nonc1CNC(=O)c1cncc(Cl)n1
+83,20,CC(C)Nc1nccnc1C(=O)NC(C)c1cccnc1
+84,0,CCOC(=O)CSc1cc(Cl)ccc1C
+84,1,CCOC(=O)CSc1cc(Cl)ccc1C
+84,2,CCOC(=O)CSc1cc(Cl)ccc1C(=O)OC
+84,3,CCOC(=O)CSc1cc(Cl)ccc1C(=O)OC
+84,4,CCOC(=O)Nc1cc(Cl)c(C(C)=O)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+84,16,Cc1nn(C)c(C)c1NC(=O)Cc1ccc(Cl)cc1Cl
+84,17,Cc1nn(C)c(NC(=O)Cc2ccc(Cl)cc2)c1Cc1ccccc1
+84,18,Cc1nn(C)c(NC(=O)Cc2ccc(Cl)cc2)c1Cc1ccccc1
+84,19,Cc1nn(C)c(NC(=O)CCc2ccc(Cl)cc2)c1[N+](=O)[O-]
+84,20,Cc1nn(C)c(NC(=O)CCc2ccc(Cl)cc2)c1[N+](=O)[O-]
+85,0,O=C1OC2c3cc(Cl)cc(Cl)c3OC2(Br)CC1c1cc2ccc(Cl)cc2[nH]1
+85,1,O=C1OC2c3cc(Br)ccc3OC2(Br)CC1c1cc2ccc(Cl)cc2[nH]1
+85,2,O=C1OC2c3cc(Br)ccc3OC2(Br)CC1c1cc2ccc(Cl)cc2[nH]1
+85,3,O=C1CC(O)CC(c2cc3cc(Br)cc(Br)c3[nH]2)O1
+85,4,O=C1CC(O)CC(c2cc3cc(Br)cc(Br)c3[nH]2)O1
+85,5,O=C1CC(O)CC(c2cc3cc(Br)cc(Br)c3[nH]2)O1
+85,6,O=C1CC(O)CC(c2cc3cc(Br)cc(Br)c3[nH]2)O1
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,14,COc1ccc2c(c1)C(c1c(O)ccc3ccccc13)=NC1NN=C(C)C1N2
+85,15,COc1ccc2c(c1)C(c1c(O)ccc3ccccc13)=NC1NN=C(C)C1N2
+85,16,COc1ccc2c(c1)C(c1c(O)[nH]c3ccc(Cl)cc13)=NCc1nnc(C)n1-2
+85,17,COc1ccc2c(c1)C(c1c(O)[nH]c3ccc(Br)cc13)=NCC(=O)N2
+85,18,COc1ccc2c(c1)C(c1cc3cc(OCc4ccccn4)ccc3n1C)=NCC(=O)N2
+85,19,COc1ccc2c(c1)C(c1cc3cc(Cl)ccc3n1CCO)=NCC(=O)N2
+85,20,COc1ccc2c(c1)C(c1cc3cc(Cl)ccc3n1CCO)=NCC(=O)N2
+86,0,COc1cc2c(cc1Sc1ccc(C)c3c1COC3=O)C(=O)CC2
+86,1,COc1ccccc1Sc1ccc(C)c(C(=O)O)c1
+86,2,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1O
+86,3,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1O
+86,4,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1C
+86,5,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1C
+86,6,COc1ccccc1Sc1ccc(C(=O)O)c(C)c1C
+86,7,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,8,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)c(C)c1
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,CC1NC(C(=O)O)Cc2ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc21
+86,13,CC1CC(C(=O)O)N2C(C1)C1(C(=O)Nc3ccccc31)C2c1ccc(-c2ccccc2)cc1
+86,14,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
+86,15,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)C1
+86,16,CC1CC(C(=O)Nc2ccc(C(=O)O)cc2)C2CC(=O)N2C1
+86,17,CC1CC(C(=O)Nc2ccc(C(=O)O)cc2)CN(C(=O)c2ccc(F)cc2)C1
+86,18,Cc1ccc(C2c3sc4c(c3CCN2C(=O)c2cc(C)n[nH]2)CCCC4)cc1
+86,19,Cc1ccc(C2c3[nH]cnc3CCN2C(=O)c2cc(C)n[nH]2)cc1
+86,20,Cc1ccc(C2c3[nH]cnc3CCN2C(=O)c2cc(C)n[nH]2)cc1
+87,0,C=CCON=CC=CC(=NNC(N)=S)c1ccccc1
+87,1,C=CCON=CC=CC(=NNC(N)=S)c1ccccc1
+87,2,COc1c(C)c(C)c(C=NNC(=N)N)c([N+](=O)[O-])c1O
+87,3,COc1ccc(O)c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1OC
+87,4,COc1ccc(O)c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1OC
+87,5,COc1c(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c2ccccc2c1OC
+87,6,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,7,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,8,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1cccc(NC(=S)NN=CC=Cc2ccccc2)c1
+87,13,COc1cccc(NC(=S)NN=CC=Cc2ccccc2)c1
+87,14,COc1ccc(NC(=S)NN=CC=Cc2ccccc2)c([N+](=O)[O-])c1
+87,15,COc1ccc(NC(=S)NNC(=O)CCc2ccccc2)c([N+](=O)[O-])c1
+87,16,COc1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1OC
+87,17,COc1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1OC
+87,18,COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1
+87,19,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CNC(C)=O)c(OC)c1
+87,20,COc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
+88,0,O=CC(Cc1cccc(Br)c1)NC(=O)C1CC(S(=O)(=O)c2ccc(Cl)cc2)CN1C(=O)c1ccccc1Cl
+88,1,O=CC(Cc1cccc(Br)c1)NC(=O)C1CC(S(=O)(=O)c2ccc(Cl)cc2)CN1C(=O)c1ccccc1Cl
+88,2,O=CC(Cc1cccc(Br)c1)NC(=O)C1CC(S(=O)(=O)c2ccc(Br)cc2)CN1C(=O)C1(c2ccccc2)CC1
+88,3,O=CC(Cc1cccc(Br)c1)NC(=O)C1CC(S(=O)(=O)c2ccc(Br)cc2)CN1C(=O)C1(c2ccccc2)CC1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(F)(F)F)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CC2CC(c3cccc(OCc4ccccc4)c3)=NO2)C1
+88,16,O=C(CN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O)NCCc1ccc(Cl)cc1
+88,17,O=C(CN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O)NCCCn1ccnc1
+88,18,O=C(CN1C(=O)c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2C1=O)Nc1cccc(C(F)(F)F)c1
+88,19,O=C(NC1CC(C(=O)NCc2cccc(C(F)(F)F)c2)N(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)C1)c1ccc(O)cc1
+88,20,O=C(NC1CC(C(=O)NCc2cccc(C(F)(F)F)c2)N(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)C1)c1ccc(O)cc1
+89,0,O=C(NN=Cc1ccccc1O)C(Cl)(Cl)Cl
+89,1,O=C(NN=Cc1ccccc1O)C(Cl)(Cl)Cl
+89,2,O=C(NN=Cc1ccccc1O)C(Cl)(Cl)Cl
+89,3,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,4,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,5,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,6,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(F)c1F
+89,7,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(F)c1F
+89,8,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(F)c1F
+89,9,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(F)c1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+89,14,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+89,15,O=C1NCCN1CC(c1ccccc1)c1cccc(F)c1
+89,16,O=C1NCCN1CC1(c2cccc(F)c2)CCOCC1
+89,17,O=C1NCCN1CC1(c2cccc(F)c2)CCOCC1
+89,18,O=C(O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc21
+89,19,O=C(Nc1cccc(F)c1)C(Cc1ccccc1)N1CCNC1=O
+89,20,O=C(Nc1cccc(F)c1)C(Cc1ccccc1)N1CCNC1=O
+90,0,COc1cc2c(cc1OC)C[N+](C)(C)CC2
+90,1,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,2,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,3,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,4,COc1ccccc1OC(=O)c1ccc(O)c(O)c1
+90,5,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,6,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,7,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,8,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,9,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,14,COc1ccc(N(NC(=O)c2ccc(O)cc2)C(C)=O)cc1
+90,15,COc1ccc(N(NC(=O)c2ccc(O)cc2)C(C)=O)cc1
+90,16,COc1ccc(N(NC(=O)c2ccc(O)cc2)C(C)=O)cc1
+90,17,COc1ccc(N(C(=O)c2cc(O)nc3ccccc23)C(C)C)cc1
+90,18,COc1ccc(N(C(=O)c2cc(O)nc3ccccc23)C(C)C)cc1
+90,19,COc1ccc(N(C(=O)c2cc(O)nc3ccccc23)C(C)C)cc1
+90,20,COc1ccc2c(c1)CC(NC(=O)c1ccco1)(c1ccccc1)N2C(=O)C1CCCC2(CCCCC2)C1
+91,0,O=C(C#Cc1ccc(F)cc1)c1cc2c(C(=O)O)c(O)oc2c2ccccc12
+91,1,O=C(C#Cc1ccc(F)cc1)c1cc2c(C(=O)O)c(O)oc2c2ccccc12
+91,2,O=C(C#Cc1ccc(F)cc1)c1cc2c(C(=O)c3ccco3)c(O)oc2c2ccccc12
+91,3,O=C(C#Cc1ccc(F)cc1)c1c(O)ccc2ccc(O)c(O)c12
+91,4,O=C(C#Cc1ccc(F)cc1)c1c(O)ccc2ccc(OC3OC(CO)C(O)C(O)C3O)cc12
+91,5,O=C(C#Cc1ccc(F)cc1)c1c(O)ccc2ccc(OC3OC(CO)C(O)C(O)C3O)cc12
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COC(=O)OC(CO)CO
+91,9,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COC(=O)OC(C(F)(F)F)C(F)(F)F
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(OCC(C#CP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)cc1
+91,12,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,13,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,14,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,15,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,16,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,17,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,18,CS(=O)(=O)c1ccc(C2=C(O)OC(CCc3ccc(OC(F)F)nc3)(C3CCC3)CC2=O)cc1
+91,19,CS(=O)(=O)c1ccc(C(P(=O)(O)O)P(=O)(O)OCC2OC(OP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C(O)C2O)cc1
+91,20,NS(=O)(=O)c1ccc(C(O)C#Cc2cnc(-c3ccc(F)cc3)nc2NCc2ccc(F)cc2)cc1
+92,0,CCC(C)Cn1cc(-c2ccc3ncnc(N)c3c2)nn1
+92,1,CCC(C)Cn1cc(-c2ccc3ncnc(N)c3c2)nn1
+92,2,CCC(C)Cn1nc(-c2ccccc2Oc2ccccc2)n(-c2ccc(Cl)cc2)c1=S
+92,3,CCC(C)Cn1nc(-c2ccccc2Oc2ccccc2)n(-c2ccc(Cl)cc2)c1=S
+92,4,CCC(C)Cn1c(-c2ccccc2Oc2ccc(C(C)C)cc2)n[nH]c1=S
+92,5,CCC(C)c1nn(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c(=O)n1C
+92,6,CCC(C)c1nn(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c(=O)n1C
+92,7,CCC(C)n1c(-c2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)n[nH]c1=S
+92,8,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccco1
+92,9,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)C
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,13,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,14,CC(CNC(=O)c1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1)c1ccccc1
+92,15,CC(CNC(=O)c1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1)c1ccccc1
+92,16,CC(CNC(=O)c1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1)c1ccccc1
+92,17,CC(CNC(=O)c1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1)c1ccccc1
+92,18,CC(CNC(=O)c1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1)c1ccccc1
+92,19,CC(=O)c1ccc(Nc2ncnc3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1
+92,20,CC(=O)c1ccc(Nc2ncnc3ccc(-c4cnc(NCc5ccccc5)nc4)cc23)cc1
+93,0,O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1ccco1
+93,1,O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1ccco1
+93,2,O=C1C(Cl)=C(N2CCN(CCc3ccccc3)CC2)C(=O)N1C1CC1
+93,3,O=C1C(Cl)=C(N2CCN(CCc3ccccc3)CC2)C(=O)N1C1CC1
+93,4,O=C1C(Cl)=C(N2CCN(CCc3ccccc3)CC2)C(=O)N1C1CC1
+93,5,O=c1[nH]c(N2CCCC2)nc(CCn2cncn2)c1O
+93,6,O=c1[nH]c(N2CCCC2)nc(CCn2cncn2)c1O
+93,7,O=c1[nH]c(N2CCCC2)nc(CCNc2ccnc3cc(Cl)ccc23)c1O
+93,8,O=c1[nH]c(N2CCOCC2)nc(CNCc2ccccn2)c1Cc1ccccc1
+93,9,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,13,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,14,Cn1cc(C(Nc2nc(N)nc3ccccc23)c2nnnn2Cc2cccnc2)c2ccccc21
+93,15,Cn1cc(C(Nc2nc(N)nc3ccccc23)c2nnnn2Cc2cccnc2)c2ccccc21
+93,16,Cn1ncc2c(NCCCn3cncn3)nc(C3CCNCC3)nc21
+93,17,Cn1ncc2c(NCCNC(=O)c3cnccn3)nc(-c3ccccc3)nc21
+93,18,Cn1ncc2c(NCCNC(=O)c3cnccn3)nc(-c3ccccc3)nc21
+93,19,Cn1ncc2c(NCCNC(=O)c3cnccn3)nc(-c3ccccc3)nc21
+93,20,Cn1ncc2c(NCCNC(=O)c3cnccn3)nc(-c3ccccc3)nc21
+94,0,N#Cc1cc2oc(O)cc2cc1Cl
+94,1,N#Cc1cc2oc(O)cc2cc1Cl
+94,2,N#Cc1cc2oc(-c3ccc(O)cc3)cc2cc1Cl
+94,3,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+94,4,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+94,5,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+94,6,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,8,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+94,13,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+94,14,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+94,15,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(F)cc1
+94,16,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(F)cc1
+94,17,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(F)cc1
+94,18,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(C(F)(F)F)cc1
+94,19,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(C(F)(F)F)cc1
+94,20,O=C(Nc1ccc(N2CCOCC2)cc1)c1nc(C2CCOC2)no1
+95,0,CNC(=O)COc1ccc(Cl)cc1
+95,1,CNC(=O)COc1ccc(Cl)cc1
+95,2,CNC(=O)COc1ccc(Cl)cc1
+95,3,CNC(=O)COc1ccc(Cl)cc1
+95,4,CNC(=O)Cc1cc(OC)c(OC)cc1OC
+95,5,CNC(=O)Cc1ccc(OC)c(OC)c1OC
+95,6,CNC(=O)Cc1ccc(OC)c(OC)c1OC
+95,7,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,8,CNC(=O)c1cc(Oc2ccccc2)ccn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1nc(NC2CCCCC2)c2ccccc2n1
+95,14,CNC(=O)c1nc(NC2CCCCC2)c2ccccc2n1
+95,15,CNC(=O)c1nc(NC2CCCCC2)c2ccccc2n1
+95,16,CNC(=O)c1nc(NC2CCCCC2)c2ccccc2n1
+95,17,CN(CCNC(=O)c1ccc2ccccc2n1)C1CCCCC1
+95,18,CN(CCNC(=O)c1ccc2ccccc2n1)C1CCCCC1
+95,19,CN(CCNC(=O)c1ccc2ccccc2n1)C1CCCCC1
+95,20,CN(CCNC(=O)c1ccc2ccccc2n1)C1CCCCC1
+96,0,CCOC(=O)c1cnc2cc(OCC)c(OCC)cc2c1N
+96,1,CCOc1cc2ncnc(-c3cc(OC)c(OC)c(OC)c3)c2cc1OCC
+96,2,CCOc1cc2ncnc(Nc3cc(C)ccc3C)c2cc1OCC
+96,3,CCOc1cc2ncnc(N3CCC(c4cccc(OC)c4)CC3)c2cc1OCC
+96,4,CCOc1cc2ncnc(N3CCC(c4cccc(OC)c4)CC3)c2cc1OCC
+96,5,CCOC1Cc2cc(OCC(=O)O)ccc2C1c1cccc(OC)c1
+96,6,CCOC1C2C=CC(C2)C1C(=O)Nc1cc(OC)c(OC)c(OC)c1
+96,7,CCOc1ccc(Br)cc1C=NNC(=O)c1ccc2c(c1)OCO2
+96,8,CCOc1ccc(Br)cc1C=NNC(=O)c1ccccc1C(=O)O
+96,9,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)C(NCCc1cnn(C)c1)c1ccccc1CO2
+96,12,CCOc1ccc2c(c1)C(NCCc1cnn(C)c1)c1ccccc1CO2
+96,13,CCOc1ccc2c(c1)C(NCCCn1nc(C)cc1C)CCCO2
+96,14,CCOc1ccc2c(c1)C(NCCCn1nc(C)cc1C)CCCO2
+96,15,CC1CCC(NC(=O)c2cccc(CN3CCN(Cc4ccccc4)CC3)c2)CC1
+96,16,CC1CCC(NC(=O)c2cccc(CN3CCN(Cc4ccccc4)CC3)c2)CC1
+96,17,CC1CCC(N(CCCN2CCOCC2)C(=O)c2ccc3c(c2)OCCO3)CC1
+96,18,CC1CCC(N(CCCN2CCOCC2)C(=O)c2ccc3c(c2)OCCO3)CC1
+96,19,CC1CCC(N(CCCN2CCOCC2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
+96,20,CC1CCC(N(CCN2CCC(Cc3ccccc3)CC2)C(=O)c2c(F)cccc2F)CC1
+97,0,N#Cc1c(CC(C(=O)O)c2cccnc2)cc(Cl)c(Cl)c1Cl
+97,1,N#Cc1c(CC(C(=O)O)c2cccnc2)cc(Cl)c(Cl)c1Cl
+97,2,N#Cc1cc2ccoc2cc1CC(C(=O)O)c1cccnc1
+97,3,N#Cc1cccc(CC(C(=O)O)c2ccccn2)c1Cl
+97,4,N#Cc1cccc(CC(C(=O)O)c2ccccn2)c1Cl
+97,5,N#Cc1cccc(C(CC(=O)O)(C(F)(F)F)C(F)(F)F)c1
+97,6,N#Cc1cccc(C(Cc2cccnc2)c2ccc(Cl)cc2)c1O
+97,7,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,8,COc1cccc(CC(C)C(C)(C)O)c1
+97,9,COc1cccc(CC(C)C(C)(C)O)c1
+97,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,11,COc1ccc(CC(C#N)C(C)=O)cc1Cl
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..791bedc580e02986b4b9d2a687b4052e9457ba71
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_2.csv
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+40,12,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,13,CCCCN1CC(O)CN(C(=O)c2ccccc2)CC1=O
+40,14,CCCCN1CC(O)CN(C(=O)c2ccccc2)CC1=O
+40,15,CCCCN1CC(O)CN(C(=O)c2ccccc2)CC1=O
+40,16,CCCCN1CC(O)CN(C(=O)c2ccccc2)CC1=O
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+40,19,CCCCN1CC(O)C(=O)NC(c2ccccc2)C1
+40,20,CCCCN1CC(O)C(=O)NC(c2ccccc2)C1
+41,0,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,1,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,2,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,3,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,4,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,5,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,6,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
+41,7,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
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+42,12,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccco1
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+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
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+50,2,O=C(Nc1cccnc1)c1cnn(-c2ccc(Cl)cc2)n1
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+50,4,O=C(Nc1cccnc1)c1cnn(-c2ccc(Cl)cc2)n1
+50,5,CNCC(O)CN1CC(O)Oc2ccccc21
+50,6,CNCC(O)CN1CC(O)Oc2ccccc21
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+51,16,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,17,CC(C)CNCC(C)NC(=O)C1(C(F)(F)F)CCCC2(CCCCC2)C1
+51,18,CC(C)CNCC(C)NC(=O)C1(C(F)(F)F)CCCC2(CCCCC2)C1
+51,19,CC(C)CNCC(C)NC(=O)C1(C(F)(F)F)CCCC2(CCCCC2)C1
+51,20,CC(C)CNCC(C)NC(=O)C1(C(F)(F)F)CCCC2(CCCCC2)C1
+52,0,O=C(CCCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
+52,1,O=C(CCCC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
+52,2,O=C(CCCC(=O)Nc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1
+52,3,COCCCCC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)NCN3)c1
+52,4,COCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
+52,5,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])CCCC3(C)C)cc1
+52,6,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3c2ccccc2)cc1
+52,7,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cc1
+52,8,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
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+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
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+52,12,COc1cc(CCC(=O)NCc2ccc3c(c2)NCN3C)ccc1OCc1ccccc1
+52,13,COc1cc(CCC(=O)NCc2ccc3c(c2)NCN3C)ccc1OC1CCCC1
+52,14,COc1cc(CCC(=O)NCc2ccc3c(c2)NCN3C)ccc1OC1CCCC1
+52,15,COc1cc(CCC(=O)NCc2ccc3c(c2)NCN3C)ccc1O
+52,16,CCCCCCCCCC(=O)N1CC2(CC1C(=O)O)SCCS2
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+52,18,CCCCCCCCC1C(=O)C2CCC3C4CCC(C(C)N(C)C)C4(C)CCC3C2(C)C1C(=O)NO
+52,19,CCCCCCCCC1C(=O)CC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C
+52,20,CCCCCCCCC1C(=O)CC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C
+53,0,CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
+53,1,CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
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+54,9,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
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+55,4,CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)nc2n(CCN3CCN(C)CC3)ccn12
+55,5,CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)nc2n(CCN3CCN(C)CC3)ccn12
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+55,15,CCc1noc(C2CC3CN(C(C)=O)CC3CCN2C(=O)CC(C)C)n1
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+56,3,COC(=O)CC(Cc1ccccc1)NC(=O)C(N)Cc1ccc(OCc2ccc(Cl)cc2)cc1
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+57,1,O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccc(Cl)cc1
+57,2,O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccc(F)cc1
+57,3,O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccc(F)cc1
+57,4,O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccc(F)cc1
+57,5,O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccc(F)cc1
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+57,7,O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccccn1
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+57,9,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
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+57,20,O=C(Cc1ccccn1)N1CCCC(c2ccccc2)C1
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+58,2,COC(=O)c1c(O)cc(O)cc1CC(=O)c1cccc(O)c1
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+58,4,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)c1c(O)cc(O)cc1O
+58,5,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,6,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,7,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,12,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,13,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,14,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,15,COc1c(O)c(C=O)c2c(c1O)Oc1c3c(cc(O)c1C(=O)O2)OCC(C)(O)C3
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+58,17,COc1c(O)c(C=O)c2c(c1O)Oc1c3c(cc(O)c1C(=O)O2)OCC(C)(O)C3
+58,18,COc1c(O)c(C=O)c2c(c1O)Oc1c3c(cc(O)c1C(=O)O2)OCC(C)(O)C3
+58,19,COc1c(O)c(C=O)c2c(c1CC(=O)O)OC=C(C)C(=O)O2
+58,20,COc1c(O)c(C=O)c2c(c1CC(=O)O)OC=C(C)C(=O)O2
+59,0,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
+59,1,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c(Cl)c1
+59,2,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c(Cl)c1
+59,3,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
+59,4,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
+59,5,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,6,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,7,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,8,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1cccc(N(CC(C)C)S(C)(=O)=O)c1
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+59,19,COc1cccc(N2CCN(C(C)=O)CC2)c1
+59,20,COc1ccc(N2CCN(C(C)=O)CC2)cc1Cl
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+61,2,O=C(NC1CCC(N2CCOCC2)CC1)c1ccc(CNC(=O)c2cccc(F)c2F)cc1
+61,3,O=C(NC1CCC(N2CCOCC2)CC1)c1ccc(CNC(=O)c2cccc(F)c2F)cc1
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+61,20,CNCC1CCC(C(=O)NCC2CC3C4CCC(C4)C3C2)CC1
+62,0,O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1ccc(S(=O)(=O)NCc2ccncc2)cc1
+62,1,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1
+62,2,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1
+62,3,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
+62,4,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
+62,5,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,6,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,7,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,8,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,12,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+62,13,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1F
+62,14,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1F
+62,15,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)c(F)c1
+62,16,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
+62,17,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)c1c[nH]c2ccccc12
+62,18,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)c1c[nH]c2ccccc12
+62,19,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cnccn1
+62,20,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cnccn1
+63,0,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,1,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,2,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,3,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,4,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+63,5,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,17,CCCCCCCC(=O)NC(C)C(=O)O
+63,18,CCCCCCCC(=O)NC(C)C(=O)O
+63,19,CCCCCCCC(=O)NC(C)C(=O)O
+63,20,CCCCCCC(=O)c1ccc(OC)c(OC)c1
+64,0,CC(=O)CCC(N)c1ccccc1
+64,1,CC(=O)CCC(N)c1ccccc1
+64,2,CC(=O)CCC(N)c1ccccc1
+64,3,CC(=O)CCCNc1ccccc1
+64,4,CC(=O)CCCNc1ccccc1
+64,5,CC(=O)CCCNc1ccccc1
+64,6,CC(=O)CCCNc1ccccc1
+64,7,CC(=O)CCCNc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(C)(N)Cc1ccccc1
+64,13,CCC(C)C(C)N
+64,14,CCC(C)C(C)N
+64,15,CCC(C)C(C)N
+64,16,CCC(CC)(CN)c1ccccc1
+64,17,CCC(CC)(CN)c1ccccc1
+64,18,CCC(CC)(CN)Cc1ccccc1
+64,19,CCC(CC)(CN)Cc1ccccc1
+64,20,CCC(CC)(CN)Cc1ccccc1
+65,0,CCOC(=O)C(Cc1ccccc1C)NC(=O)c1ccc(OC)cc1
+65,1,CCOC(=O)CC(=O)C=Cc1ccccc1C(F)(F)F
+65,2,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1O
+65,3,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1O
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,17,CCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,18,CCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,19,CCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,20,CCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+66,0,COc1ccc(NC(=S)Nc2cccc(CNc3c(NCc4cccc(Cl)c4)c(=O)c3=O)c2)cc1
+66,1,COc1ccc(Nc2c(Nc3cccc(C(C)NCCN(C)C)c3)c(=O)c2=O)cc1
+66,2,COc1ccc(Nc2c(Nc3cccc(C(C)NCCN(C)C)c3)c(=O)c2=O)cc1
+66,3,COc1ccc(Nc2c(Nc3cccc(C(C)NCCN(C)C)c3)c(=O)c2=O)cc1
+66,4,COc1ccc(Nc2c(Nc3cc4c(cc3CCN(C)C)OCO4)c(=O)c2=O)cc1
+66,5,COc1ccc(Nc2c(Nc3cc4c(cc3CCN(C)C)OCO4)c(=O)c2=O)cc1
+66,6,COc1ccc(Nc2c(NCCCN3CCN(c4ccccc4C)CC3)c(=O)c2=O)cc1
+66,7,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)C)s3)nc3ccccc23)cc1Cl
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,12,CCOc1ccc(N2CCC(CNC(=O)c3sc(C)nc3C)C2)cc1
+66,13,CCOc1ccc(N2CCC(CNC(=O)c3csc(-c4c(F)cccc4F)n3)C2)cc1
+66,14,CCOc1ccc(N2CCC(CNC(=O)c3csc(-c4c(F)cccc4F)n3)C2)cc1
+66,15,CCOc1ccc(N2CCC(CNC(=O)c3nc(C)sc3C)C2)cc1
+66,16,CCOc1ccc(N2CC(C(=O)NCCn3nc(C)nc3C)CC2=O)cc1
+66,17,CCOc1ccc(N2CC(C(=O)NCCn3nc(C)nc3C)CC2=O)cc1
+66,18,CCOc1ccc(N2CC(C(=O)NCCn3cncn3)CC2=O)cc1
+66,19,c1cc2c(cc1CN1CCC(Cn3cc(CN4CCCC4)nn3)C1)OCO2
+66,20,c1cc2c(cc1CN1CCC(Cn3cc(CN4CCCC4)nn3)C1)OCO2
+67,0,COC(=O)CCNC(N)=NCCOc1ccccc1
+67,1,COC(=O)CCNC(N)=NCCOc1ccccc1
+67,2,COC(=O)CCNC(N)=NCCOc1ccccc1
+67,3,COC(=O)CCNC(N)=NCCO
+67,4,COC(=O)CCNC(N)=NCCO
+67,5,COC(=O)CCNC(N)=NCCO
+67,6,COC(=O)CCNC(N)=NCCO
+67,7,COC(=O)CCNC(N)=NCCO
+67,8,COC(=O)CCNC(N)=NCCO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COCC(C)NCC(O)COC(C)C
+67,13,COCC(C)NCC(O)COCC1CCCO1
+67,14,COCCCNC(=O)NCC1CCOC1
+67,15,COCCCNC(=O)NCC1CCOC1
+67,16,COCCCNC(=O)NCC1CCOC1
+67,17,COCCCNC(=O)NCC1CCOC1
+67,18,COCCCNC(=O)NCC1CCOC1
+67,19,COCCCNC(=O)NCC1CCOC1
+67,20,COCCCNC(=O)NCC1CCOC1
+68,0,CC(C)CC(NC(=O)c1ccc(NCc2cccc(Br)n2)cc1Cl)C(=O)Nc1ccc(OCCCCCCCCCCCCCCCCCCCN)cc1
+68,1,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CNC1CCC(c3cccc(Cl)c3Cl)CC1)n2Cc1ccc(Cl)cc1
+68,2,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CNC1CCC(C(=O)O)CC1)n2Cc1cccc(Cl)c1Cl
+68,3,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3ccc(Cl)c(Cl)c3)CC1)n2CCCOC
+68,4,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CN1CCC(Oc3ccc(Cl)c(Cl)c3)CC1)n2CCCOC
+68,5,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CN1CCC(COc3cccc(Cl)c3)CC1)n2C
+68,6,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CN1CCC(COc3cccc(Cl)c3)CC1)n2C
+68,7,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNc1ccnc3cc(Cl)ccc13)n2Cc1ccco1
+68,8,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNc1ccnc3cc(Cl)ccc13)n2Cc1ccco1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,12,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,13,CCC(CC)c1cc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)c1
+68,14,CCC(CC)c1cc2cc(Cl)ccc2n1CCNC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1
+68,15,CCC(CC)c1cc2cc(Cl)ccc2n1CCN1CCN(C(=O)c2cccc(OCCF)c2)CC1
+68,16,CCC(CC)c1cc2cc(OCc3ccc4ccccc4n3)ccc2n1CCCN1CCN(C(=O)Nc2cccc(Cl)c2)CC1
+68,17,CCC(CC)c1cc2c(Cl)cccc2n1CCCN1CCN(C(=O)c2cccc(OC)c2)CC1
+68,18,CCC(CC)c1cc2cc(Cl)ccc2n1CCCN1CCN(C(=O)c2ccccc2OC)CC1
+68,19,CCC(CC)c1cc2c(Cl)cccc2n1CCCN1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1
+68,20,CCC(CC)c1cc2cc(S(C)(=O)=O)ccc2n1CCC1CCN(C(=O)Nc2ccccc2Cl)CC1
+69,0,CN(C)CCNC(=O)Nc1ccc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)sc2c1
+69,1,CN(C)CCNC(=O)Nc1ccc2nc(CNc3nc(-c4ccc(Cl)cc4)cs3)sc2c1
+69,2,CN(C)CCNC(=O)Nc1ccc2nc(CNc3nc(-c4ccc(Cl)cc4)cs3)sc2c1
+69,3,CN(C)CCNC(=O)Nc1ccc2nc(CNc3nc(-c4ccc(Cl)cc4)cs3)sc2c1
+69,4,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,5,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,6,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,7,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,8,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCCNC(=O)c2ccc(Cl)cc2Cl)c(=O)c1=O
+69,13,CC(C)Nc1c(NCCNC(=O)c2ccc(Cl)cc2)c(=O)c1=O
+69,14,CC(C)Nc1c(NCCNC(=O)c2ccc(Cl)cc2)c(=O)c1=O
+69,15,CC(C)Nc1c(NCCNC(=O)c2nc3ccccc3s2)c(=O)c1=O
+69,16,CC(C)Nc1c(NCCNC(=O)c2nc3ccccc3s2)c(=O)c1=O
+69,17,CC(C)Nc1c(NCCNC(=O)c2nc3ccccc3s2)c(=O)c1=O
+69,18,CC(C)Nc1nc2ccc(NC(=O)CCN3C(=O)c4cccnc4C3=O)cc2s1
+69,19,CC(C)Nc1nc2ccc(NC(=O)CCN3CCCC3)cc2s1
+69,20,CC(C)Nc1nc2ccc(NC(=O)CCN3CCCC3)cc2s1
+70,0,O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1
+70,1,O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1
+70,2,O=C(Nc1ccc(O)c2ccccc12)c1ccc(O)cc1
+70,3,O=C(Nc1ccc(O)c2ccccc12)c1ccc(O)cc1
+70,4,O=C(Nc1ccc(O)c2ccccc12)c1ccc(F)cc1
+70,5,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,6,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,7,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,14,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,15,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,16,COc1cccc(NC(=O)CO)c1OC
+70,17,COc1cccc(NC(=O)CO)c1OC
+70,18,COc1cccc(NC(=O)CO)c1OC
+70,19,COc1c(O)cccc1NC(=O)CO
+70,20,COc1c(O)cccc1NC(=O)CO
+71,0,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,14,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,16,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,19,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,20,Cn1cc(-c2ccccc2)cc1-c1ccccc1
+72,0,O=C(Nc1ccccc1Cl)c1ccco1
+72,1,O=C(Nc1ccccc1Cl)c1ccco1
+72,2,O=C(Nc1ccccc1Cl)c1ccco1
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+72,14,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+72,15,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+72,16,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+72,17,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+72,18,COc1c(Cl)c(Cl)c(O)c(Cl)c1Br
+72,19,COc1ccccc1Br
+72,20,COc1ccccc1Br
+73,0,CC(C)(NC(=O)NCC(c1cccnc1)N1CCOCC1)c1ccc(OC(F)(F)F)cc1
+73,1,CC(C)(NC(=O)NCC(c1cccnc1)N1CCOCC1)c1ccc(F)cc1
+73,2,CC(C)(NC(=O)NCC(c1cccnc1)N1CCOCC1)c1ccc(F)cc1
+73,3,CC(C)(NC(=O)NCC(c1cccnc1)N1CCOCC1)c1ccc(F)cc1
+73,4,CC(C)(NC(=O)NCC(c1cccnc1)N1CCOCC1)c1ccc(F)cc1
+73,5,CC(C)NC(=O)NCC(c1cccnc1)N1CCOCC1
+73,6,CC1CC(C)C2(C(C)CNC(=O)NC(C)(C)C)CCCCC12
+73,7,CC1CC(C)C2(C(C)CNC(=O)NC(C)(C)C)CCCCC12
+73,8,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,12,CCC(NCC(N)C(C)C)C1CCCCC1
+73,13,CCC(NCC(N)C(C)C)C1CCCCC1
+73,14,CCC(NCC(N)C(C)C)c1cnccn1
+73,15,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,16,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,17,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,18,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,19,CCCN(CCC)C1CCCC2(CCCCC2)C1
+73,20,CCCN(CCC)C1CCCC2(CCCCC2)C1
+74,0,CN(C)S(=O)(=O)c1cccc(CNC(=O)c2ccc(-n3cccc3)cc2)c1
+74,1,CN(C)S(=O)(=O)c1cccc(CNC(=O)c2ccc3sc(C4CCCCC4)nc3c2)c1
+74,2,CN(C)S(=O)(=O)c1cccc(CNC(=O)c2cc3ccccc3s2)c1
+74,3,CN(C)S(=O)(=O)c1cccc(CNC(=O)c2cc3ccccc3s2)c1
+74,4,CN1CCN(C(=O)C=Cc2ccc3ccccc3c2)C(CN2CCN(c3ccccc3)CC2)C1
+74,5,CN1CCN(C(=O)C=Cc2ccc3ccccc3c2)C(CN2CCN(c3ccccc3)CC2)C1
+74,6,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)C(c2ccccc2)C1
+74,7,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)C(c2ccccc2)C1
+74,8,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,9,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(N4CCCC4)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(N4CCCC4)c3o2)CC1
+74,15,CN1CCN(CCc2cc3ccccc3o2)C2(CCN(C(=O)c3ccccn3)CC2)C1=O
+74,16,CN1CCN(CCc2cc3ccccc3o2)C2(CCN(C(=O)C3CCCC3)CC2)C1=O
+74,17,CN1CCN(CCc2cn(C(=O)c3ccccc3)c3ccccc23)CC1
+74,18,CN1CCN(CCc2cn(C(=O)c3ccccc3)c3ccccc23)CC1
+74,19,CN1CCN(CCc2cn(C(=O)c3ccccc3)c3ccccc23)CC1
+74,20,Cn1c(CC(=O)N2CCSCC2)cc2c(=O)n(C)c3ccccc3c21
+75,0,CN(C)C=C[N+](=O)[O-]
+75,1,CN(C)C=C[N+](=O)[O-]
+75,2,CN(C)C=C[N+](=O)[O-]
+75,3,CN(C)C=C[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1F
+75,13,CNC(=O)Nc1ccccc1F
+75,14,CNC(=O)Nc1ccccc1F
+75,15,CNC(=O)Nc1ccccc1F
+75,16,CNC(=O)Nc1ccccc1F
+75,17,CNC(=O)Nc1ccccc1F
+75,18,CNC(=O)Nc1ccnc2ccccc12
+75,19,CNC(=O)NC1CCc2ccccc21
+75,20,CNC(=O)NC1CCc2ccccc21
+76,0,O=C(Nc1nnc(Cc2ccccc2)s1)c1cccc2c1OCO2
+76,1,O=C(Nc1nnc(Cc2ccccc2)s1)C1=CSCCO1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,[N-]=[N+]=CCCc1ccccc1
+76,14,[N-]=[N+]=CCCc1ccccc1
+76,15,[N-]=[N+]=CCCc1ccccc1
+76,16,[N-]=[N+]=CCCc1ccccc1
+76,17,CC(C)CCC=[N+]=[N-]
+76,18,CC(C)CCC=[N+]=[N-]
+76,19,CC(C)CCC=[N+]=[N-]
+76,20,CC(C)CCC=[N+]=[N-]
+77,0,O=C(NCCc1cccc(Cl)c1)c1ccc(CSc2ccccc2)o1
+77,1,O=C(NCCc1cccc(Cl)c1)c1ccc(CSc2ccccc2)o1
+77,2,O=C(NCCc1cccc(Cl)c1)c1ccc(CSc2ccccc2)o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+77,13,O=C(NCCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccs2)C1
+77,14,O=C(NCCCc1c[nH]cn1)c1occc1Br
+77,15,O=C(NCCCc1c[nH]cn1)c1occc1Br
+77,16,O=C(NCCc1c[nH]cn1)c1occc1-c1ccccc1
+77,17,O=C(NCCc1c[nH]cn1)c1occc1-c1ccccc1
+77,18,O=C(NCCc1c[nH]cn1)c1occc1-c1ccccc1
+77,19,O=C(NCCc1c[nH]cn1)c1occc1-c1ccccc1
+77,20,COc1cc(OC)c(OC)cc1CCC(O)c1c[nH]cn1
+78,0,CC(C)(C)NC(=O)COc1ccc(-c2ccc(O)cc2)cc1
+78,1,CC(C)(C)NC(=O)COc1ccc(C(=O)N2CCOCC2)cc1
+78,2,CC(C)(C)NC(=O)COc1ccc(C(=O)N2CCOCC2)cc1
+78,3,CC(C)(C)NC(=O)COc1ccc(C(=O)O)cc1
+78,4,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,5,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,6,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,7,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,15,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,16,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,17,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,18,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,19,CC(C)(C)CN1CC(C(=O)O)C(c2ccccc2)C2(CCCC2)C1=O
+78,20,CC(C)(C)C1CCC2(C(=O)O)C(O)CCCC12
+79,0,COC(=O)C=Cc1csc(-c2ccccc2)n1
+79,1,COC(=O)C=Cc1csc(-c2ccccc2)n1
+79,2,CC(C)=CCc1sc(-c2ccccc2)nc1-c1ccccc1
+79,3,CC(C)=CCc1sc(-c2ccccc2)nc1C
+79,4,CC(C)=CCc1sc(-c2ccccc2)nc1C
+79,5,CC(C)=CCc1sc(-c2ccccc2)nc1C
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,14,CCOC(=O)c1c(Cc2ccccc2)cnc2ccccc12
+79,15,CC#CCC(c1ccccc1)c1ccc[nH]1
+79,16,CC#CCC(c1ccccc1)c1ccc[nH]1
+79,17,CC#CCC(c1ccccc1)c1ccc[nH]1
+79,18,CC#CCC(c1ccccc1)c1ccc[nH]1
+79,19,CC#CCC(c1ccccc1)c1ccc[nH]1
+79,20,CC#CCC(c1ccccc1)c1ccc[nH]1
+80,0,O=C(C=Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O
+80,1,COc1cccc(OC)c1C(=O)C=Cc1ccccc1NC(=O)c1cccs1
+80,2,COc1cccc(OC)c1C(=O)C=Cc1ccccc1NC(C)=O
+80,3,COc1cccc(OC)c1C(=O)C=Cc1ccccc1N(C)C
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,16,COc1ccc(C=CC(=O)C(=O)Nc2nncs2)c(OC)c1
+80,17,COc1ccc(C=CC(=O)C(=O)Nc2nncs2)c(OC)c1
+80,18,COc1ccc(C=CC(=O)C(=O)Nc2nncs2)c(OC)c1
+80,19,COc1ccc(C=CC(=O)C(=O)Nc2nncs2)c(OC)c1
+80,20,COc1ccc(C=CC(=O)C(=O)Nc2nncs2)c(OC)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(Nc4ccc(OC)c(OC)c4)n2)CCCC3)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(Nc4ccc(OC)c(OC)c4)n2)CCCC3)cc1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(Nc4ccc(OC)c(OC)c4)n2)CCCC3)cc1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)c(OC)c3)n2)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)c(OC)c3)n2)cc1
+81,5,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CCN(C(C)=O)C3)cc1
+81,6,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CCN(C(C)=O)C3)cc1
+81,7,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CCN(C(C)=O)C3)cc1
+81,8,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CCNC3)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CCNC3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3cccc(C(N)=O)c3)c3ccccc23)c1
+81,15,COCCN1CCC(N(C)C(=O)c2ccc(Nc3ncccn3)cc2)CC1
+81,16,COCCN1CCC(N(C(=O)c2cccc(C(F)(F)F)c2)C2CCOCC2)CC1
+81,17,COCCN1CCC(N(C(=O)c2cccc(C(F)(F)F)c2)C2CCOCC2)CC1
+81,18,COCCN1CCC(N(C(=O)c2cccc(C(F)(F)F)c2)C2CCOCC2)CC1
+81,19,COCCN1CCC(N(C(=O)c2cccc(C(F)(F)F)c2)C2CCOCC2)CC1
+81,20,CCOc1ccccc1NC(=O)C1CCCN1C(=O)c1ccnn1C
+82,0,O=C(c1ccc(Oc2ccccc2)cc1)c1cccc(-n2cccn2)c1
+82,1,O=C(c1ccc(Br)cc1)c1cccc(-n2cccn2)c1
+82,2,O=C(c1ccc(Br)cc1)c1cccc(-n2cccn2)c1
+82,3,O=C(c1ccc(Br)cc1)c1cccc(-n2cccn2)c1
+82,4,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,5,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,6,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,7,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,13,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,14,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,15,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,16,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,17,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,18,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,19,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,20,c1ccc(-c2csc(-c3cccs3)n2)cc1
+83,0,CC(C)CNC(=O)c1csc(Cl)c1Cl
+83,1,CC(C)CNC(=O)c1cncc(Br)c1
+83,2,CC(C)CNC(=O)c1cncc(Br)c1
+83,3,CC(C)CNC(=O)c1cncc(Br)c1
+83,4,CC(C)CNC(=O)C12CC1c1cccnc1S2
+83,5,CC(C)CNC(=O)C1CC12CCC2
+83,6,CC(C)CNC(=O)C1CC12CCC2
+83,7,CC(C)CNC(=O)C1CC12CCC2
+83,8,CCN(CC)CC(=O)Nc1cnccc1C
+83,9,CCN(CC)Cc1nccnc1OC(C)C
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,13,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,14,CCCc1nnc(NC(=O)C2(C)CCC2)s1
+83,15,CCCc1nnc(NC(=O)C2(C)CCC2)s1
+83,16,CCCc1nnc(NC(=O)C(F)(F)F)s1
+83,17,CCCc1nnc(NC(=O)C(F)(F)F)s1
+83,18,CCCc1nnc(C(=O)N(C)C)o1
+83,19,CCCc1nnc(C(=O)N2CCCC2F)o1
+83,20,CCCc1nnc(C(=O)N2CCCC2F)o1
+84,0,CC(O)(OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1
+84,1,CC(O)(OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1
+84,2,CC(O)(OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1
+84,3,CC(O)(OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,12,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1cc(Cl)ccc1C(F)(F)F
+84,16,CCS(=O)(=O)NCc1cc(Cl)ccc1C
+84,17,CCS(=O)(=O)NCc1cc(Cl)ccc1C
+84,18,CCS(=O)(=O)NCc1cc(Cl)ccc1C
+84,19,CCSC(=O)NCc1cc(Cl)ccc1C
+84,20,CCSC(=O)NCc1cccnc1
+85,0,O=C(O)c1cn(-c2ccc(Br)cc2Cl)c2cc(Cl)c(Cl)cc2c1=O
+85,1,O=C(O)c1cn(-c2ccc(Br)cc2Cl)c2cc(Cl)c(Cl)cc2c1=O
+85,2,O=C(O)c1cn(-c2ccc(Br)cc2Cl)c2cc(-c3ccco3)ccc2c1=O
+85,3,O=C(O)c1cn(Nc2ccc(Br)cc2Cl)c(=O)c2cc(O)c(O)cc12
+85,4,O=C(O)c1cn(Nc2ccc(Br)cc2Cl)c(=O)c2ccccc12
+85,5,O=C(O)c1cn(Nc2ccc(Br)cc2Cl)c(=O)c2ccccc12
+85,6,O=C(O)c1cn(Nc2ccc(Br)cc2Cl)c(=O)c2ccccc12
+85,7,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,14,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,15,COC1CCOC2(C1)CN(Cc1ccc(C)o1)CC1C(=O)N(C)C(=O)C12
+85,16,COC1CCOC2(C1)CN(Cc1ccc(C)o1)CC1C(=O)N(C)C(=O)C12
+85,17,COc1nc2ccccc2cc1C1CC2NC1C(O)C2O
+85,18,COc1nc2ccccc2cc1C1CC2NC1C(O)C2O
+85,19,COc1nc2ccccc2cc1C1CC2NC1C(O)C2O
+85,20,COc1nc2ccccc2cc1C1CC2NC1C(O)C2O
+86,0,COc1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(O)c(C)c2)cc1C
+86,1,COc1ccccc1S(=O)(=O)N1CCC1C(=O)Nc1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1CCC1C(=O)Nc1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1CCC1C(=O)Nc1ccc(C)cc1
+86,4,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C1C(=O)O
+86,5,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C1C(=O)O
+86,6,COc1ccc(C(=O)C2CCN2S(=O)(=O)c2ccccc2OC)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,CC1CCCC2(C(=O)O)C(c3ccc(-c4ccccc4)cc3)C(=O)N12
+86,13,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,14,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,15,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,16,CCSc1ccccc1C(=O)C1=C(O)C(=O)N(C)C(=O)C1=O
+86,17,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)Cc1ccccc1
+86,18,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)Cc1ccccc1
+86,19,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)Cc1ccccc1
+86,20,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)Cc1ccccc1
+87,0,O=C(NCC(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Br)cc1
+87,1,O=C(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
+87,2,O=C(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
+87,3,O=C(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
+87,4,O=C(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
+87,5,O=C(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,13,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,14,COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,15,COc1cc2ccccc2cc1C=NNC(=S)NCC(C)C
+87,16,COc1ccc(O)c(C=NNC(=S)NCC(C)C)c1
+87,17,COc1ccc(C=NNC(=S)NCC(C)C)cc1[N+](=O)[O-]
+87,18,COc1ccc(C=NNC(=S)NNC(=O)c2ccccc2)cc1
+87,19,COc1ccc(C=NNC(=S)NNC(=O)c2ccccc2)cc1
+87,20,C=CCN1CCN(C(=O)Cc2cccc3ccccc23)C(C)C1=O
+88,0,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1C(=O)c1ccccc1Br
+88,1,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,2,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,16,O=C(NCC1COc2ccccc2O1)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3cccc(Cl)c3)CC2)C1
+88,17,O=C(NN=Cc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2c[nH]c3ccccc23)C1
+88,18,O=C(NN=Cc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2c[nH]c3ccccc23)C1
+88,19,COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2coc(C(N)=O)c2)cc1
+88,20,COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1
+89,0,O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
+89,1,O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
+89,2,O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
+89,3,O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
+89,4,O=C1CNC(=S)N1Cc1ccc(O)cc1
+89,5,O=C1CNC(=S)N1Cc1ccc(O)cc1
+89,6,O=C1CNC(=S)N1Cc1ccc(O)cc1
+89,7,O=C1CNC(=S)N1Cc1cccc(O)c1
+89,8,O=C1CNC(=S)N1Cc1cccc(O)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,16,O=C1NCCN1CC1(c2ccccc2)CC1
+89,17,O=C1NCCN1CC1(c2ccccc2)CC1
+89,18,O=C1NCCN1CC1(c2ccccc2)CCOCC1
+89,19,O=C1NCCN1CC1(c2ccccc2)CCOCC1
+89,20,O=C1NCCN1CC1(c2ccccc2)CCOCC1
+90,0,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,1,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,2,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,3,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,4,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,5,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,6,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,7,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,8,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,12,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,13,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,14,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,15,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,16,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,17,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,18,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,19,CCOc1ccc2c(c1)C(O)C1(CC(O)(CO)CCC1=O)N2
+90,20,CCOc1ccc2c(c1)C(O)C1(CC(O)(CO)CCC1=O)N2
+91,0,CS(=O)(=O)c1ccc(-c2oc3cc(OCC(O)CO)c(Cl)cc3c(=O)c2O)cc1
+91,1,CS(=O)(=O)c1ccc(-c2oc3cc(OCC(O)CO)c(Cl)cc3c(=O)c2O)cc1
+91,2,CS(=O)(=O)c1ccc(-c2oc3cc(OCC(O)CO)c(Cl)cc3c(=O)c2O)cc1
+91,3,CS(=O)(=O)c1ccc(-c2oc3cc(OCC(O)CO)c(Cl)cc3c(=O)c2O)cc1
+91,4,CS(=O)(=O)c1ccc(-c2oc3cc(OCC(O)CO)c(Cl)cc3c(=O)c2O)cc1
+91,5,CS(=O)(=O)c1ccc(C#CP(=S)(OCCOC(=O)C(F)(F)F)Oc2ccc(O)cc2)cc1
+91,6,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,7,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,8,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,9,N=C(N)c1ccc(OCC(C#CP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,12,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,13,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,14,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+91,15,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,16,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C3(O)CCC3)c2C1
+91,17,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C3(O)CCOCC3)c2C1
+91,18,O=C(c1cc(C(F)(F)F)nc2ccccc12)N1CC(OCC2CC2)C1
+91,19,O=C(c1cc(C(F)(F)F)nc2ccccc12)N1CC(OCC2CC2)C1
+91,20,O=C(c1cc(C(F)(F)F)nc2ccccc12)N1CC(OCC2CC2)C1
+92,0,CC(C)C(NC(=O)c1ccc(-n2cc(-c3cccc(C(=N)N)c3)nn2)cc1)C(=O)O
+92,1,CC(C)C(NC(=O)c1ccc(-n2cc(-c3cccc(C(=N)N)c3)nn2)cc1)C(=O)O
+92,2,CC(C)C(NC(=O)c1cccc(-n2cc(-c3ccccc3)[nH]c2=O)c1)c1ccc(C(F)(F)F)cc1
+92,3,CC(C)C(NC(=O)c1ccc2nc(Nc3cccc(-c4ccccc4)c3)sc2c1)c1ccc(F)cc1
+92,4,CC(C)C(NC(=O)c1ccc2nc(Nc3cccc(-c4ccccc4)c3)sc2c1)c1ccccc1
+92,5,CC(C)CN(Cc1ccc2cnn(-c3nnc(C(C)(C)C)s3)c2c1)c1ccc(C(N)=O)cc1
+92,6,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,7,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,8,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S)NC(=O)c1ccc2ccccc2c1
+92,13,CCC(Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S)NC(=O)c1ccc2ccccc2c1
+92,14,CCC(Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S)N1C(=O)c2ccccc2C1=O
+92,15,CCC(Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S)N1C(=O)c2ccccc2C1=O
+92,16,CCC(Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S)N1C(=O)c2ccccc2C1=O
+92,17,CCC(Cn1c(-c2ccccc2C(F)(F)F)n[nH]c1=S)N1C(=O)c2ccccc2C1=O
+92,18,CCC(Cn1nc(-c2ccccc2C(F)(F)F)c2c(N)ncnc21)N1CCCC1
+92,19,CCC(Cn1nc(-c2ccccc2C(F)(F)F)c2c(N)ncnc21)c1ccccc1
+92,20,CCC(Cn1nc(-c2ccccc2C(F)(F)F)c2c(N)ncnc21)c1ccccc1
+93,0,O=c1[nH]c(Nc2cccc(Cl)c2)nc2c1NCN2CCCc1ccccc1
+93,1,O=c1[nH]c(Nc2cccc(Cl)c2)nc2c1NCN2CCCc1ccccc1
+93,2,O=c1c2sccc2nc(Nc2cccc(C(F)(F)F)c2)n1CCN1CCOCC1
+93,3,O=c1c2oc3ccccc3c2nc(N2CCOCC2)n1CCCn1ccnc1
+93,4,O=c1c2oc3ccccc3c2nc(N2CCOCC2)n1CCCn1ccnc1
+93,5,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,6,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,12,O=c1[nH]c(N2CCCC2)nc(CNCc2ccccn2)c1Cc1ccccc1
+93,13,O=c1[nH]c(N2CCCC2)nc(CNCc2ccccn2)c1Cc1ccccc1
+93,14,Oc1nc2ccccc2nc1C1(c2ccccc2)C(=S)NN=C1CN1CCCC1
+93,15,c1ccc2c(NCCCN3CCNCC3)nc(N3CCCC3)nc2c1
+93,16,c1ccc(CN(Cc2nc3ccccc3n3c2nc2ccccc23)CC2CCCC2)nc1
+93,17,FC(F)(F)c1nnc2c(CN3CCCC3)nc3ccccc3n12
+93,18,FC(F)(F)c1nnc2c(CN3CCCC3)nc3ccccc3n12
+93,19,FC(F)(F)c1nnc2c(CN3CCCC3)nc3ccccc3n12
+93,20,FC(F)(F)c1nnc2c(CN3CCCC3)nc3ccccc3n12
+94,0,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Oc2ccccc2)cc1
+94,1,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2
+94,2,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2
+94,3,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2
+94,4,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2
+94,5,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2
+94,6,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,8,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..af4519d6702e5c405f5340ca3762b88e28069db2
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_3.csv
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+12,0,O=C(O)CCc1ccccc1[N+](=O)[O-]
+12,1,O=C(O)CCc1ccccc1[N+](=O)[O-]
+12,2,O=C(O)CCc1ccccc1[N+](=O)[O-]
+12,3,O=C(O)CCc1ccccc1[N+](=O)[O-]
+12,4,O=C(O)Cc1ccccc1[N+](=O)[O-]
+12,5,O=C(O)Cc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,10,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+14,13,CN(CCCN1CCCC1)[N+]([O-])=NO
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+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+39,13,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,14,C=CCN1Cc2cc(OC)c(OC)cc2C1
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+39,20,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
+40,0,CCCCN=C(S)NN=Cc1ccc(O)cc1
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+43,1,O=C(NCc1ccccc1)N1CCCC1
+43,2,O=C(NCc1ccccc1)N1CCCC1
+43,3,O=C(NCc1ccccc1)N1CCCC1
+43,4,O=C(NCc1ccccc1)N1CCCC1
+43,5,O=C(NCc1ccccc1)N1CCCC1
+43,6,O=C(NCc1ccccc1)N1CCCC1
+43,7,O=C(NCc1ccccc1)N1CCCC1
+43,8,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
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+43,17,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,18,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,19,CNC(=Nc1ccccc1)c1cccnc1
+43,20,CNC(=Nc1ccccc1)c1cccnc1
+44,0,O=C(O)CCCC(=O)c1ccccc1
+44,1,O=C(O)CCCc1ccccc1
+44,2,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,3,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,4,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,5,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,6,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,7,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,8,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CC(C)(C)CC(=O)O)CC1
+45,13,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)C(Cc2ccccc2O)NC(=O)CCN)CC1
+45,14,CC(C)=CCC1(CO)CCCN(C(=O)Cn2c(C)ccc(NC(=O)c3ccccc3)c2=O)C1
+45,15,CC(C)=CCC1(CO)CCCN(C(=O)Cn2c(C)ccc(NC(=O)c3ccccc3)c2=O)C1
+45,16,CC(C)=CCC1(CO)CCCN(C(=O)Cn2c(C)ccc(NC(=O)c3ccccc3)c2=O)C1
+45,17,CC(=O)c1c(O)c2cnn(CCCNC(=O)OCc3ccccc3)c2n(CC=C(C)C)c1=O
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+45,20,CC(C)Cn1nc(C(C)C)c2c1CC(C)(C)CC2=O
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+46,8,CCC(C(=O)OCc1ccc(F)cc1)N1C(C)=NCC1C
+46,9,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,12,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1
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+46,15,Cc1cc(C(=O)NCc2cc(F)c(C(F)(F)F)c(Cl)c2)no1
+46,16,Cc1cc(C(=O)NCc2cc(F)c(C(F)(F)F)c(Cl)c2)no1
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+46,19,Cc1onc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
+46,20,Cc1onc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
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+47,1,CN(C)CCCCCC(C)(C)c1nc2ccccc2[nH]1
+47,2,CN(C)CCCCCC(C)(C)c1nc2ccccc2[nH]1
+47,3,CN(CCCCC(C)(C)O)C(=O)c1ccccc1F
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+47,7,CN(CCCCC(C)(C)O)C(=O)c1c(Cl)cc(F)cc1S(C)(=O)=O
+47,8,CN(CCCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,9,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,12,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,13,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,14,CN(CCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,15,NC(CC(=O)O)C(=O)CC(Cc1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1
+47,16,NC(CC(=O)O)C(=O)CC(c1ccccc1)c1ccccc1F
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+48,2,OCCCCC(F)(F)F
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+48,4,OCCCC(c1ccccc1)c1ccccc1
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+48,7,OCCCC(=S)c1ccccc1
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+48,19,OCC1(C(c2ccccc2)c2ccccc2)CC1
+48,20,OCC1(C(c2ccccc2)c2ccccc2)CC1
+49,0,CN(C)CCCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCOCCNC(=O)C(C)(C)N)c2c1
+49,1,CC(C)(N)C(=O)NCCOCCNCCCNc1c2ccc(Cl)cc2nc2ccc(OCc3ccccc3)cc12
+49,2,CC(O)C(C)NCCCNCCNc1cc(OCCCN(C)C)cc2cccnc12
+49,3,CC(O)C(C)NCC=CCNCCNCc1ccc2cc(OCCCCCCCCCCCCCNc3ccnc4cc(Cl)ccc34)ccc2c1
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+49,8,CC(O)C(N)CNCC=Cc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
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+49,16,CC(N)C(=O)Nc1ccc(CNc2nc(Nc3ccc(CCC(=O)O)cc3)ncc2Cl)cc1
+49,17,CN(C)C=Nc1ccc(Nc2nccc(-c3cnc(Cc4ccc(OCCN(C)C)cc4)s3)n2)cc1
+49,18,CN(C)C=Nc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)noc3CCCCO)n2)cc1
+49,19,CN(C)C=Nc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)noc3CCCCO)n2)cc1
+49,20,CN(C)C=Nc1ccc(Nc2nc(NCCCO)ncc2C(=O)c2ccc(CCCO)cc2)cc1
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+50,5,COc1cc2c(c(Cl)c1NCC(N)C(C)Cl)OCO2
+50,6,COc1cc(NC(=S)NC2CC2)c(OC)cc1Cl
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+50,8,CNCC(O)CN1CCOCC1
+50,9,CNCC(O)CN1CCOCC1
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC1(O)CCC(N)C1(C)Cl
+50,12,CNCC1(O)CCC(N)C1(C)Cl
+50,13,CNCC1(O)CCC(N)C1(C)Cl
+50,14,CNc1nc(NC(C)C)nc(Cl)c1N
+50,15,CNc1nc(NC(C)C)nc(Cl)c1N=O
+50,16,CNc1nc(NC(C)C)nc(Cl)c1N=O
+50,17,CNc1nc(NC(C)C)nc(Cl)c1N=O
+50,18,CNc1nc(NC(C)C)nc(Cl)c1N=O
+50,19,CNc1nc(NC(C)C)nc(Cl)c1N=O
+50,20,CNc1nc(NC(C)C)nc(Cl)c1N=O
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+52,4,CCCCCCCCCCCC(=O)Nc1ccccc1I
+52,5,CCCCCCCCCCNC(=O)c1cc2c(cc1I)NC(=O)C(C)C2=O
+52,6,CCCCCCCCCCNC(=O)c1cc2c(cc1I)NC(=O)C(C)C2=O
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+53,12,CN(C(=O)c1ccc(Oc2c(F)c(F)nc(N3CCCCC3)c2F)cc1)S(C)(=O)=O
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+53,18,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
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+54,12,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,13,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,14,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,15,COc1ccc(Cl)cc1C(=O)N1CCC(n2nccc2S(C)(=O)=O)CC1
+54,16,COc1ccc(Cl)cc1C(=O)N1CCC(O)(Cn2ccnc2)CC1
+54,17,COc1ccc(Cl)cc1C(=O)N1CCC(O)(Cn2ccnc2)CC1
+54,18,COc1ccc(Cl)cc1C(=O)N1CCC(O)(Cn2ccnc2)CC1
+54,19,COc1ccc(Cl)cc1C(=O)N1CCC(O)(Cn2ccnc2)CC1
+54,20,COc1ccc(Cl)cc1C(=O)N1CCC(O)(Cn2ccnc2)CC1
+55,0,CCOC(=O)C12CCCN(Cc3nnc(-c4ccc(C)cc4)o3)CC1CN(CC(C)C)C2
+55,1,CCOC(=O)C12CCCN(Cc3nnc(-c4ccc(C)cc4)o3)CC1CN(CC(C)C)C2
+55,2,CCOC(=O)C12CCCN(Cc3nnc(-c4ccc(C)cc4)o3)CC1CN(CC(C)C)C2
+55,3,CCOC(=O)C1CCN(Cc2c(C)nc3scc(-c4ccccc4)n23)CC(C(=O)OC)C1
+55,4,CCOC(=O)C1CCN(Cc2c(C)nc3scc(C)n23)CC(Cc2ccccc2)C1
+55,5,CCOC(=O)C12CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1CN(Cc1ncc[nH]1)C2
+55,6,CCOC(=O)C12CCCN(C(=O)c3ccc(CC)cc3)CC1CN(Cc1nccn1C)C2
+55,7,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
+55,8,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
+55,9,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,11,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+55,12,CC1CCC(C(C)C)C(N2CCN(C(=O)c3nc(-c4ccc(F)cc4)[nH]c3-c3ccccc3)CC2)C1
+55,13,CC1CCCC2(C1)C1(CCC(=O)O1)C(C)C(c1ccc[n+](CCC[n+]3ccccc3)c1)OC21OC(C)(O)OOC1(C)O
+55,14,CC1CCCC2(C1)C1(CCC(=O)O1)C(C)C(c1ccc[n+](CCC[n+]3ccccc3)c1)OC21OC(C)(O)OOC1(C)O
+55,15,CC1CCCC2(C1)CC(C)C(c1ccc[n+](CC(=O)N3CCN(c4ccccc4)CC3)c1)OC21OC(C)(O)OOC1(C)O
+55,16,CC1CCCC2(C1)CC(C)C(c1cnc(CN3CCN(C)CC3)n1Cc1ccc(F)cc1)OC21OC(C)(O)OOC1(C)O
+55,17,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1C
+55,18,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1C
+55,19,Cc1ccc([S+](=O)([O-])N2CCN(c3nc(C)cc(CC(C)C)n3)CC2C)cc1
+55,20,Cc1ccc([S+](=O)([O-])N2CCN(c3nc(C)cc(CC(C)C)n3)CC2C)cc1
+56,0,CC(CC(C)(C)C)NC(=O)CCc1nc2ccccc2o1
+56,1,CC(C)(C)CC(N)C(=O)NC(CCCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
+56,2,CC(C)(C)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(F)cc1
+56,3,CC(C)(C)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(F)cc1
+56,4,CC(C)(C)CC(N)C(=O)NC(CCc1ccccc1)C(=O)NCC(=O)O
+56,5,CC(C)(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccc(F)cc1
+56,6,CC(C)(C)CC(NC(=O)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,7,CC(C)(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(Cl)cc1
+56,8,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)n1cccc1
+56,9,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C)n1cccc1
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,11,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,12,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)C
+56,13,CC(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,14,CC(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,15,CC(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,16,CC(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,17,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
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+56,20,CC(C)C(NC(=O)C(C)(C)NC(=O)OCc1ccccc1)c1nc(-c2c(F)cc(F)cc2F)cs1
+57,0,O=C(CCCc1ccc(F)cc1)Nc1ccccn1
+57,1,O=C(CCCc1ccc(F)cc1)Nc1ccccn1
+57,2,O=C(CCc1ccc(F)cc1)Nc1ccccn1
+57,3,O=C(CCc1ccc(F)cc1)Nc1ccccn1
+57,4,O=C(CCc1ccc(F)cc1)Nc1ccccn1
+57,5,O=C(CCc1ccc(F)cc1)Nc1ccccn1
+57,6,O=C(CCc1ccc(F)cc1)Nc1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(Cc1cccc(Cl)c1)Nc1ccc(C(F)(F)F)cn1
+57,12,O=C(Cc1cccc(Cl)c1)Nc1ccc(C(F)(F)F)cn1
+57,13,O=C(Cc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)n1
+57,14,O=C(Cc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)n1
+57,15,O=S(=O)(Cc1cccc(Cl)c1)c1ncccn1
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+57,20,CSCC(C)(C)c1c(NS(C)(=O)=O)ccc2[nH]ncc12
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+58,2,COC(=O)C=CCC(=O)c1cccc(O)c1
+58,3,COC(=O)C=CCC(=O)c1cccc(O)c1
+58,4,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,5,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,6,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,7,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,8,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)c1c(O)cc(O)c(C(=O)Cc2cc(O)c(O)c(O)c2)c1O
+58,14,COC(=O)c1c(O)cc(O)c(C(=O)Cc2cc(O)c(O)c(O)c2)c1O
+58,15,CON=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,16,CNC(=O)C(=O)c1cc2c(cc1O)OC(CO)C(O)C2O
+58,17,CNC(=O)C(=O)c1cc2c(cc1O)OC(CO)C(O)C2O
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+70,1,COCCNC(=S)NC1CCCCC1
+70,2,COCCNC(=S)NC1CCCCC1
+70,3,COCCN(CP(=O)(O)O)c1ccccc1
+70,4,COCC(=O)Nc1cccc2ccccc12
+70,5,O=C(NCCOc1ccc(F)cc1)P(=O)(O)O
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,14,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,15,COc1ccccc1NC(=S)NC1CCOCC1
+70,16,COc1ccccc1NC(P(=O)(O)O)P(=O)(O)O
+70,17,CNC(=NC(=O)OC(C)(C)C)NC
+70,18,CNC(=NC(=O)OC(C)(C)C)NC
+70,19,CNC(=NC(=O)OC(C)(C)C)NC
+70,20,CNC(=NC(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=O
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,16,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,17,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,18,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,19,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,20,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+72,0,O=C(O)CBr
+72,1,O=C(O)CBr
+72,2,O=C(O)c1ccccc1Br
+72,3,O=C(O)c1ccccc1Br
+72,4,O=C(O)c1ccccc1Br
+72,5,O=C(O)c1ccccc1Br
+72,6,O=C(O)c1ccccc1Br
+72,7,O=C(O)c1ccccc1Br
+72,8,O=C(O)c1ccccc1Br
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Nc1ccccc1Cl)c1ccco1
+72,16,O=C(Nc1ccccc1Cl)c1ccco1
+72,17,O=C(Nc1ccccc1Cl)c1ccco1
+72,18,O=C(Nc1ccccc1Cl)c1ccco1
+72,19,O=C(Nc1ccccc1Cl)c1ccco1
+72,20,O=C(Nc1ccccc1Cl)c1ccco1
+73,0,CCCN(CCC)C(=O)NCc1ccco1
+73,1,CCCN(CCC)C(=O)NCc1cccnc1
+73,2,CCCN(CCC)C(=O)NCC(F)(F)F
+73,3,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,4,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,5,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,6,CCC(CO)NC(=O)NCc1ccccn1
+73,7,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,8,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,9,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,15,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,16,CC(C)NCC(C)NC(=O)Nc1ccc(F)nc1
+73,17,CC(C)NCC(C)(NC(=O)NC1CCCCC12CCCC1(CCCCC1)C2)NC(=O)NC1CCCCC12CCCC1(CCCCC1)C2
+73,18,CC(C)NCC(C)(NC(=O)NC1CCCCC12CCCC1(CCCCC1)C2)NC(=O)NC1CCCCC12CCCC1(CCCCC1)C2
+73,19,Cc1cc(NC(C)C(O)C(F)(F)F)nc(-c2cccnc2)n1
+73,20,Cc1cc(NC(C)C(O)C(F)(F)F)nc(-n2cccn2)n1
+74,0,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,1,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,2,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,3,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,4,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,5,CN1CCN(CCc2cc3cc(NC(=O)c4ccccc4)ccc3o2)CC1
+74,6,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,7,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,12,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,13,CN1CCN(C(=O)c2cccc3c(Nc4ccccc4)c4ccccc4nc23)CC1
+74,14,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCC(O)C2)C1
+74,15,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCC(O)C2)C1
+74,16,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCC(O)C2)C1
+74,17,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCC(O)C2)C1
+74,18,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1cccc(NC(=O)c2c(F)cccc2F)c1
+74,19,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1N1CCCC1
+74,20,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1N1CCCC1
+75,0,COC(=O)Nc1nsc2ccccc12
+75,1,O=C(NC=Cc1ccccc1F)N1CCSCC1
+75,2,O=C(NC=Cc1ccccc1F)Nc1ccccc1F
+75,3,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,4,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,5,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,6,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,7,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,8,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,9,CNC(=O)Nc1ccccc1I
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+75,14,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+75,15,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+75,16,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+75,17,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+75,18,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+75,19,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+75,20,CNC(=O)N=S(C)(=O)c1ccccc1Cl
+76,0,O=C(C=CCCc1ccccc1)C1=NCCS1
+76,1,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,2,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,3,O=C(C=CCc1ccccc1)C1SCCCS1
+76,4,O=C(C=CCc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,14,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,15,C[n+]1noc([O-])c1CCc1ccccc1
+76,16,C[n+]1noc([O-])c1Cc1ccccc1
+76,17,C[n+]1noc([O-])c1Cc1ccccc1
+76,18,C[n+]1noc([O-])c1Cc1ccccc1
+76,19,C[N+]1(C)CCN(CCc2ccccc2)CC1
+76,20,C[N+]1(C)CCN(CCc2ccccc2)CC1
+77,0,O=C(O)CCCCN1CCN(c2c(Cl)cccc2Cl)CC1
+77,1,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,2,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,3,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,4,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,5,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,6,O=C(NCCCCO)c1ccccc1Cl
+77,7,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,8,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,9,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,17,O=C(NCc1ccccc1Cl)C(CS)Cc1ccccc1
+77,18,O=C(NCc1ccccc1Cl)c1nnc(-c2ccco2)[nH]1
+77,19,O=C(NCc1ccccc1Cl)c1nnc(-c2ccco2)[nH]1
+77,20,O=C(NCc1ccccc1Cl)c1nnc(-c2ccco2)[nH]1
+78,0,CC(C)(C)CC(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,1,CC(C)(C)C(=O)NCC1CCCc2ccccc21
+78,2,CC(C)(C)C(=O)NCC1CCCc2ccccc21
+78,3,CC(C)(C)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,5,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,6,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,7,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,8,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,16,CC(C)CN(Cc1ccco1)C(=O)c1ccc(F)c(F)c1
+78,17,CC(C)CN(Cc1ccco1)C(=O)c1ccc(F)c(F)c1
+78,18,CC(C)CN(Cc1ccco1)C(=O)c1ccc(F)c(F)c1
+78,19,CC(C)CN(C(=O)c1cccnc1)c1ccc(Oc2ccccc2)c(F)c1
+78,20,CC(C)CN(C(=O)c1cccnc1)c1ccc(Oc2ccccc2)c(C(F)(F)F)c1
+79,0,CCOC(=O)CCc1csc2ccccc12
+79,1,CCOC(=O)Cc1nnc(C2CCCCC2)o1
+79,2,CCOC(=O)Cc1nnc(C2CCCCC2)o1
+79,3,CCOC(=O)Cc1nnc(-c2ccccc2)o1
+79,4,CCOC(=O)Cc1nnc(-c2ccccc2)o1
+79,5,CCOC(=O)Cc1c(-c2ccccc2)sc2ccccc12
+79,6,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+79,7,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CC(C)=Cc1c(C(C)C)sc2ccccc12
+79,14,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,15,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,16,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,17,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,18,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,19,Cc1cc(C)c(S(=O)(=O)Cc2cscn2)cc1C
+79,20,Cc1cc(S(=O)(=O)Cc2cscn2)c(C)cc1C(C)C
+80,0,COc1ccc(OCCCC(=O)Nc2nncs2)cc1
+80,1,COc1ccc(OCCCC(=O)Nc2nncs2)cc1
+80,2,COc1ccc(OCCCC(=O)Nc2nncs2)cc1
+80,3,COc1ccc(OC)c(CCNC(=O)c2ccc(=O)oc2)c1
+80,4,COc1ccc(OC)c(CCNC(=O)c2ccc(=O)oc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,14,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,15,COc1ccc(S(=O)(=O)NCC(=O)NCC(C)C)cc1C
+80,16,COc1ccc(S(=O)(=O)NCC(=O)NCC(C)C)cc1C
+80,17,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)cc1
+80,18,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc1
+80,19,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc1
+80,20,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O)cc1
+81,0,COCCNC(=O)Nc1ccc(-c2nc3cc(OC(C)C)ccc3[nH]2)cc1
+81,1,COCCNC(=O)Nc1ccc(-c2nc3cc(OC(C)C)ccc3[nH]2)cc1
+81,2,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,3,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,4,COCCNC(=O)Nc1ccc(-c2nc3c(c(Nc4ccc(OC)cc4)n2)CCNC3)cc1
+81,5,COCCNC(=O)N1CCCC1c1nc2cc(Oc3ccccc3)ccc2[nH]1
+81,6,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(Oc2ccccc2)cc1
+81,7,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(Oc2ccccc2)cc1
+81,8,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(Oc2ccccc2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,15,COc1cccc(NC(=O)Nc2cccc(-c3nc(N(C)C)c4cc(OC)c(OC)cc4n3)c2)c1
+81,16,COc1cccc(NC(=O)Nc2cccc(-c3nc(N(C)C)c4cc(OC)c(OC)cc4n3)c2)c1
+81,17,COc1cccc(NC(=O)N(C)CC2Oc3ccccc3C3C(=CC(=O)N(C(C)CO)CC2C)N(C)c2ccccc23)c1
+81,18,COc1cccc(NC(=O)N(C)CC2Oc3ccccc3C3C(=CC(=O)N(C(C)CO)CC2C)N(C)c2ccccc23)c1
+81,19,COc1cccc(NC(=O)N(C)CC2Oc3ccccc3C3C(=CC(=O)N(C(C)CO)CC2C)N(C)c2ccccc23)c1
+81,20,COc1cccc(NC(=O)N(Cc2ccc3ccccc3c2)C(C)C(=O)NC(C)(C)C)c1
+82,0,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,1,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,2,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,3,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,4,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,5,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,6,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,7,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2csc3c(-c4ccccc4)ncnc23)cc1
+82,19,c1ccc(C(=Nc2ccc(-c3ccccc3)cc2)c2cccnc2)cc1
+82,20,Oc1cc2ccccc2cc1C(=Nc1ccccc1)Nc1cccnc1
+83,0,CCCCCNC(=O)c1cncc(Cl)n1
+83,1,CCCCCNC(=O)c1cncc(Cl)n1
+83,2,CCCCN(CCC#N)C(=O)N1CCCCCC1
+83,3,CCCCN(CCC#N)C(=O)N1CCCCCC1
+83,4,CCCCN(CCC#N)C(=O)N1CCCCCC1
+83,5,CCCCN(CCC#N)C(=O)N1CCCCCC1
+83,6,CCCc1nnc(NC(=O)C2CC2)s1
+83,7,CCCc1nnc(NC(=O)C2CC2)s1
+83,8,CCCc1nnc(NC(=O)C2CC2)s1
+83,9,CCCc1nnc(NC(=O)C2CC2)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,14,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,15,Cc1nnc(CN(C)C(=O)c2cnccc2F)s1
+83,16,Cc1nnc(CN(C)C(=O)c2cnccc2F)s1
+83,17,Cc1nnc(CN(C)C(=O)c2cnccc2Cl)s1
+83,18,Cc1nnc(CN(C)C(=O)c2cnccc2Cl)s1
+83,19,Cc1nnc(C(=O)N(C)Cc2cccnc2)s1
+83,20,Cc1nnc(C(NC(=O)c2cnccc2Cl)C2CCC2)s1
+84,0,CCOC(=O)NCCc1ccc(Cl)cc1Cl
+84,1,CCOC(=O)NCCc1ccc(Cl)cc1Cl
+84,2,CCOC(=O)NCc1ccc(Cl)c(Cl)c1
+84,3,CCOC(=O)NCc1ccc(Cl)c(Cl)c1
+84,4,CCOC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+84,5,CCOC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+84,6,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+84,12,CCS(=O)(=O)Nc1cc(Cl)ccc1CC(=O)O
+84,13,CCS(=O)(=O)Nc1cc(Cl)ccc1CC(=O)O
+84,14,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,15,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,16,CCS(=O)(=O)Nc1cc(Cl)ccc1C(C)(C)C
+84,17,Cc1nn(C)c(C)c1S(=O)(=O)NCc1cccc(Cl)c1
+84,18,Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
+84,19,Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
+84,20,Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
+85,0,O=C(O)c1cc2cc(-c3[nH]c4ccccc4c3Cl)ccc2o1
+85,1,O=C(O)c1cc2cc(-c3[nH]c4ccccc4c3Cl)ccc2o1
+85,2,O=C(O)c1cc2cc(-c3[nH]c4ccccc4c3Cl)ccc2o1
+85,3,O=C(O)c1cn(-n2cc(-c3c[nH]c4ccccc34)c3ccccc32)c(=O)c2ccccc12
+85,4,O=C(O)c1cn(-n2cc(-c3ccc(Cl)cc3)c3ccccc32)c(=O)c2ccccc12
+85,5,O=C(O)c1cn(-n2cc(-c3ccc(Cl)cc3)c3ccccc32)c(=O)c2ccccc12
+85,6,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,7,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,15,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,17,O=c1cc(-c2ccco2)[nH]n1-c1cccc2cc(Cl)ccc12
+85,18,O=c1cc(-c2ccco2)[nH]n1-c1cccc2cc(Cl)ccc12
+85,19,O=c1cc(-c2ccco2)[nH]n1-c1cccc(Cl)c1Cl
+85,20,O=c1cc(-c2ccco2)[nH]n1-c1cccc(Cl)c1Cl
+86,0,COc1ccc2cc3[n+](cc2c1SCc1ccc(C(=O)O)cc1)CCc1cc2c(cc1-3)OCO2
+86,1,COc1ccc2cc3[n+](cc2c1SCc1ccc(C(=O)O)cc1)CCc1cc2c(cc1-3)OCO2
+86,2,COc1ccccc1SCc1ccc(C(=O)O)c([N+](=O)[O-])c1
+86,3,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+86,4,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,CC1CC(C(=O)O)N2C(=O)C(CN(C)c3ccccc3)C2C1
+86,14,CC1CC(C(=O)O)N2C(=O)C(CN(C)c3ccccc3)C2C1
+86,15,Cc1nc2cc(-c3ccccc3)ccn2c1C(=O)Oc1ccc(C(=N)N)cc1
+86,16,Cc1nc2cc(-c3ccccc3)ccn2c1C(=O)Oc1ccc(C(=N)N)cc1
+86,17,CN1CCCc2cc(C(=O)c3ccc(O)c(O)c3)ccc21
+86,18,CN1CCCc2cc(C(=O)c3ccc(O)c(O)c3)ccc21
+86,19,CN1CCCc2cc(C(=O)c3ccc(O)c(O)c3)ccc21
+86,20,CN1CCC(C)(C)c2cc3c(cc21)C(=O)c1c(C(C)(C)C)noc1C3=O
+87,0,COCCn1nnnc1C(C=Cc1ccccc1)N(C)C
+87,1,COCCn1nnnc1C(C=Cc1ccccc1)N(C)C
+87,2,COCCn1nnnc1C(C=Cc1ccccc1)N(C)C
+87,3,COCCn1nnnc1C(C=Cc1ccccc1)N(C)C
+87,4,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCc1ccccc1
+87,5,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCc1ccccc1
+87,6,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCc1ccccc1
+87,7,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1cc2ccc(=O)oc2cc1N=C(S)NCCCN(C)C
+87,13,COc1cc2ccc(=O)oc2cc1N=C(S)NCCCN(C)C
+87,14,COc1cc2ccc(=O)oc2cc1N=C(S)NCCCN(C)C
+87,15,COc1cc2ccc(=O)oc2cc1N=C(S)NCCC(c1ccccc1)c1ccccc1
+87,16,COc1ccccc1N=C(S)N(CCCN(C)C)Cc1ccccc1
+87,17,COc1ccccc1N=C(S)N(CCCN(C)C)Cc1ccccc1
+87,18,COc1ccccc1N=C(S)N(CCCN(C)C)Cc1ccccc1
+87,19,COc1ccccc1N=C(S)N(CCCN(C)C)Cc1ccccc1
+87,20,O=C(O)C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sccc21)=NNc1ccccc1
+88,0,O=C(CCN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(CCO)CC3)cc21)Nc1cccc(Cl)c1
+88,1,O=C(CCN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(CCO)CC3)cc21)Nc1cccc(Cl)c1
+88,2,O=C(CCN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3CO)cc21)NCc1cccc(Cl)c1
+88,3,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)OCc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)o1
+88,4,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCCOc1ccc(Br)cc1
+88,5,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NCCCOc1ccc(Br)cc1
+88,6,NS(=O)(=O)c1ccccc1-c1ccc(CCNC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
+88,7,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,8,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,9,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1
+88,13,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1
+88,14,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
+88,15,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
+88,16,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2cccc(OCCCN3CCC(O)(c4ccccc4)CC3)c2)C1
+88,17,O=C1C2C(C=Cc3ccc(OC(F)(F)F)cc3)OC3(C(=O)C=CC3(Cc3ccccc3)c3ccccc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
+88,18,O=C(CC1(O)C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C12CC=CC1(C=CC3(CCN(CC4CC4)C3=O)CC1)C2)c1cn(Cc2ccc(Cl)cc2)nn1
+88,19,O=C1N(CC2CC2)CCC12C=CC1(C=CCC3(C1)C(=O)N(c1cccc(C(F)(F)F)c1)C(=O)C3(c1ccccc1)c1cccc(OCc3cn(Cc4ccc(Cl)cc4)nn3)c1)CC2
+88,20,O=C1N(CC2CC2)CCC12C=CC1(C=CCC3(C1)C(=O)N(c1cccc(C(F)(F)F)c1)C(=O)C3(c1ccccc1)c1cccc(OCc3cn(Cc4ccc(Cl)cc4)nn3)c1)CC2
+89,0,O=C(NN=Cc1ccc(F)cc1)Nc1ccc(Cl)cc1
+89,1,O=C(NN=Cc1ccc(F)cc1)Nc1ccc(Cl)cc1
+89,2,O=C(NN=Cc1ccc(F)cc1)Nc1ccc(Cl)cc1
+89,3,O=C(NN=Cc1ccc(F)cc1)Nc1ccc(Cl)cc1
+89,4,O=C(NN=Cc1ccc(F)cc1)Nc1ccc(Cl)cc1
+89,5,O=C(NN=Cc1cccc(F)c1)NC1CCCC2(CCCCC2)C1
+89,6,O=C1NC(=S)NC1=Cc1ccc(O)cc1
+89,7,O=C1NC(=S)NC1=Cc1cccc(O)c1
+89,8,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,9,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2c(Cl)cccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2c(O)cccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2c(O)cccc2n1CC1(c2ccccc2)CC1
+89,15,O=c1[nH]c2c(O)cccc2n1CC1(c2ccccc2)CC1
+89,16,O=C1NCCN1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,17,O=c1[nH]c2ccccc2n1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,18,O=c1[nH]c2ccccc2n1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,19,O=c1[nH]c2ccccc2n1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,20,O=c1[nH]c2ccccc2n1C(c1ccccc1)c1c(Cl)cccc1Cl
+90,0,COc1ccc(OCC(=O)N2CCc3ccccc32)cc1
+90,1,COc1ccc(OC(=O)c2cc3cc(O)ccc3[nH]2)cc1
+90,2,COc1ccc(OC(=O)c2cc3cc(O)ccc3[nH]2)cc1
+90,3,COc1ccc(OC(=O)c2cc3cc(O)ccc3[nH]2)cc1
+90,4,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,5,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,6,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,7,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,8,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,14,COc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1
+90,15,COc1ccc2c(c1)C(OC(=O)C(C)C)C1(CCC(O)(CO)CC1)N2
+90,16,COc1ccc2c(c1)C(OC(=O)C(C)O)C1(CCC(O)(CO)CC1)N2
+90,17,COc1ccc2c(c1)C(OC(=O)C(C)O)C1(CCC(O)(CO)CC1)N2
+90,18,COc1ccc2c(c1)C(OC(=O)C(C)O)C1(CCC(O)(CO)CC1)N2
+90,19,COC(=O)C1(OC(C)=O)c2cc(OC)ccc2NC12CCC(O)(CO)CC2
+90,20,COc1ccc2c(c1)C(OC(C)=O)(C(=O)OC(C)=O)C1(CCC(O)(CO)CC1)N2
+91,0,O=P(O)(O)CCCOc1ccc2cc(OO)ccc2c1
+91,1,O=P(O)(O)CCCOc1ccc2cc(OO)ccc2c1
+91,2,O=P(O)(O)CC(C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)P(=O)(O)O
+91,3,O=P(O)(O)CC(C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)P(=O)(O)O
+91,4,O=P(O)(O)CC(C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)P(=O)(O)O
+91,5,O=P(O)(O)CC(C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)P(=O)(O)O
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc2cc(C(F)(F)P(=O)(O)OCC3OC(O)C(O)C(O)C3O)ccc2c1
+91,14,N=C(N)c1ccc2cc(C(F)(F)P(=O)(O)OCC(O)COP(=O)(O)OP(=O)(O)O)ccc2c1
+91,15,N=C(N)c1ccc2c(c1)C(C(O)C(O)C(O)CO)C(O)S2
+91,16,N=C(c1ccc(O)c(C(F)(F)F)c1)N1CC=CC(C#CP(=O)(O)O)C1P(=O)(O)O
+91,17,COc1cc(C(c2ccc(F)cc2)C(SC)C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O
+91,18,COc1cc(C(c2ccc(F)cc2)C(SC)C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O
+91,19,CSc1nc2c(c(C(C)OC(=O)c3ccc(OC(F)(F)F)cc3)n1)CC(CP(=O)(O)O)CC2
+91,20,CSc1nc2c(c(C(C)OC(=O)c3ccc(OC(F)(F)F)cc3)n1)CCN(CCO)CC2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..70938457770251a0bafa453d58cbbd4216692c60
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_4.csv
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+14,13,CN(C)CCCn1sc2ccccc2c1=O
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+14,18,O=C(CN1CCCC1)NN=Cc1ccccc1Cl
+14,19,O=C(C1CC1)N1CC2CNCC2C1
+14,20,O=C(C1CC1)N1CC2CNCC2C1
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+35,14,O=S(=O)(c1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
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+36,0,Cc1ccc(CC#N)cc1Cl
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+36,4,Cc1ccc(C=CC#N)cc1F
+36,5,Cc1ccc(C=CC#N)cc1F
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+36,9,Cc1ccc(C=CC#N)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(-c2nnsc2Cl)cc1F
+36,12,Fc1ccc(C2CC2Cl)c(F)c1
+36,13,Fc1ccc(C2CC2Cl)c(F)c1
+36,14,Fc1ccc(C2CC2Cl)c(F)c1
+36,15,Fc1ccc(-c2n[nH]nc2Cl)cc1
+36,16,Fc1ccc(-c2n[nH]nc2Cl)c(F)c1
+36,17,Fc1ccc(-c2n[nH]nc2Cl)c(F)c1
+36,18,Fc1ccc(-c2n[nH]nc2Cl)c(F)c1
+36,19,Fc1ccc(-c2n[nH]nc2Cl)c(F)c1
+36,20,Fc1cc(Cl)ccc1OCc1cccc(Cl)c1
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+37,17,COc1ccc(C(c2ccc(Cl)cc2)c2ccc(=O)[nH]c2)cc1OC1CCCC1
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+38,3,COCC(=O)NCCc1nc2ccccc2[nH]c1=O
+38,4,COCC(=O)NCCc1nc2ccccc2[nH]c1=O
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+38,9,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
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+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
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+39,4,C=CCNC(c1ccc(OC)c(OC)c1)C(F)(F)F
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+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+39,12,C=CCN1C(=O)C(Oc2ccc(C)c(C)c2)C(=O)C1O
+39,13,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,14,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,15,C=CCN1CCC2(COc3ccc(OC)cc32)CC1(CO)c1ccc(O)c(OC)c1
+39,16,C=CCN1CCC2(COc3ccc(OC)cc32)CC1(CO)c1ccc(O)c(OC)c1
+39,17,C=CCN1CCC2(COc3ccc(OC)cc32)CC1(CO)c1ccc(O)c(OC)c1
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+40,4,CCCCn1c(=O)[nH]c2ccccc2c1=NCc1ccccc1
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+40,7,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,8,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
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+42,0,CN(CCSC(=S)N1CCOCC1)Cc1ccccc1
+42,1,CN(CCSC(=S)N1CCOCC1)Cc1ccccc1
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+42,3,CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O
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+42,7,O=[N+]([O-])CSC(=S)NCc1cccnc1
+42,8,O=[N+]([O-])CSC(=S)NCc1cccnc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,14,O=[N+]([O-])C1CCCN(Cc2ccc(Cl)cc2)C1
+42,15,O=[N+]([O-])C1CCCN(Cc2ccc(Cl)cc2)C1
+42,16,O=c1ccccn1CC(F)(F)F
+42,17,O=c1ccccn1CC(O)CCl
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+42,19,O=c1ccccn1CC(O)CCl
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+43,0,CNC(=O)Cn1cnnc1
+43,1,CNC(=O)Cn1cnnc1
+43,2,CNC(=O)Cn1cnnc1
+43,3,CNC(=O)Cn1cnnc1
+43,4,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,5,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,6,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,7,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,8,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)N1CCCC1
+43,15,O=C(Nc1ccccc1)N1CCCC1
+43,16,O=C(Nc1ccccc1)N1CCCC1
+43,17,O=C(Nc1ccccc1)N1CCCC1
+43,18,O=C(Nc1ccccc1)N1CCCC1
+43,19,O=C(Nc1ccccc1)N1CCCC1
+43,20,O=C(Nc1ccccc1)N1CCCC1
+44,0,O=C(NCCCc1ccccc1)c1ccccc1
+44,1,O=C(NCCCc1ccccc1)c1ccccc1
+44,2,O=C(NCCCc1ccccc1)c1ccccc1
+44,3,O=C(NCCCc1ccccc1)c1ccccc1
+44,4,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,5,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,6,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,7,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,8,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(OCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(OCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC1=C2C(CCC3(C(=O)NCCCC(=O)NCCC(C)C)CCC(C)(O)CC23)C(C)C2(C)CCC(O)C(C)(CO)C12
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+45,6,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC1CCC(NCC=C(C)CCC=C(C)C)C(C(=O)O)C1
+45,7,CC(C)=CCCC(C)=CCNC1CC(O)C(NC(=O)C=Cc2ccccc2O)CC1C(=O)O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)CCC(C)C)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+46,5,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,6,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,7,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
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+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+66,14,COc1ccc(Nc2c(-c3ccccc3NCC3CC3)c(C(C)C)nc3ncnn23)cc1
+66,15,COc1ccc(Nc2c(-c3ccccc3NCC3CC3)c(C(C)C)nc3ncnn23)cc1
+66,16,COc1ccc(Nc2c(-c3ccccc3NCC3CC3)c(C(C)C)nc3ncnn23)cc1
+66,17,COc1ccc(N2CCC(CNc3cc(C)nc4c(-c5ccccc5Cl)c(C)nn34)C2)cc1
+66,18,COc1ccc(N2CC(Nc3cc(C)nc4nc(Cc5c(Cl)cccc5Cl)nn34)CC2=O)cc1
+66,19,COc1ccc(N2CCC(n3cc(C(C)(C)C)nn3)C2=O)cc1
+66,20,COc1ccc(N2CCC(n3cc(C(C)(C)C)nn3)C2=O)cc1
+67,0,COCCCNCC(O)COCc1ccccc1
+67,1,COCCCNCC(O)COCc1ccccc1
+67,2,COCCCNCC(O)COCc1ccccc1
+67,3,COCCCNCC(O)COCc1ccccc1
+67,4,COCCCNC(=O)NCCO
+67,5,COC(=O)CCNCC(O)COc1ccccc1
+67,6,COC(=O)CCNCC(O)COc1ccccc1
+67,7,COC(=O)CCNCC(O)COc1ccccc1
+67,8,COC(=O)CCNC(N)=NCCO
+67,9,COC(=O)CCNC(N)=NCC1CCOC1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,O=C(O)CNC(=O)NCC1CCCO1
+67,15,O=C(O)CNC(=S)NCC1CCCO1
+67,16,O=C(O)CNC(NCC1CCCO1)c1ccccc1
+67,17,O=C(O)CNC(NCC1CCCO1)c1ccccc1
+67,18,O=C(O)CNC(NCC1CCCO1)c1ccccc1
+67,19,O=C(O)CN(CCOCc1ccccc1)C(=S)Nc1ccccc1
+67,20,O=C(O)CN(CCOCc1ccccc1)C(=S)Nc1ccccc1
+68,0,CCC(CC)CCn1c(NCCCOC(=O)CCC(=O)O)nc2c(C)c(C)c(C)c(C)c21
+68,1,CCC(CC)CCn1c(NCCCOC(=O)CCC(=O)O)nc2cc(Cl)c(Cl)cc21
+68,2,CCC(CC)CC(=O)Nc1nc2cccnc2n1CCCOc1cccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1
+68,3,CCC(CC)CC(=O)Nc1nc2ccccc2n1CCCOc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1
+68,4,CCC(CC)C(=O)NCc1nc2c(C)cc(C)nc2n1Cc1cccc(OC)c1
+68,5,CCC(CC)C(=O)Nc1nc2ccncc2n1CCCOc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1
+68,6,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,7,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,8,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,9,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)c1cc2cc(NC(=O)NCCCN3CCN(c4ccccc4)CC3)ccc2n1Cc1ccc(Cl)cc1Cl
+68,14,CCC(CC)c1cc2ccc(OCCNc3nc4ccccc4n3CC(=O)Nc3ccc(Cl)cc3)cc2[nH]1
+68,15,CCC(CC)c1cc2cc(OCCN3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
+68,16,CCC(CC)c1cc2cc(OCCN3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
+68,17,CCC1(CC)CCC(NC(=O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccc(CNCCc3c[nH]c4ccccc34)cc21
+68,18,CCC(c1cccc(Cl)c1)c1cc2cc(Cl)ccc2n1CCNCCN1CCN(C(=O)OC(C)(C)C)CC1
+68,19,CCC(c1cccc(Cl)c1)c1cc2cc(Cl)ccc2n1CCNCCN1CCN(C(=O)OC(C)(C)C)CC1
+68,20,CCC(c1cccc(Cl)c1)c1cc2cc(Cl)ccc2n1CCN1CCN(CCOC(=O)c2cccc(Cl)c2)CC1
+69,0,CC(C)NC(=O)Nc1nc2ccc(Cc3c[nH]c(=O)[nH]3)cc2s1
+69,1,CC(C)NC(=O)Nc1nc2ccc(-c3ccc(NCCN4CCCC4)nc3)cc2s1
+69,2,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,3,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,4,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)c(Cl)c2)S1
+69,5,CC(C)NC1=NC(=O)C(=Cc2ccc(NC(=O)CN3CCOCC3)cc2)S1
+69,6,CC(C)NC1=NC(=O)C(=Cc2ccc(Nc3nc(-c4cccnc4)cs3)cc2)S1
+69,7,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(N)nc3)cc2s1
+69,8,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2s1
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(C)=O)ccc21
+69,13,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(C)=O)ccc21
+69,14,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(C)=O)ccc21
+69,15,COc1cc(NC(=S)Nc2ccc(CN3CCCC3)cc2)c(Cl)cc1NC(=O)CCl
+69,16,COc1cc(NC(=S)Nc2ccc(CN3CCCC3)cc2)ccc1Nc1ncc(-c2ccccn2)s1
+69,17,O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,18,O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,19,O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,20,O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+70,0,CCN(CC)CCOC(P(=O)(O)O)P(=O)(O)O
+70,1,CCN(CC)CC(O)P(=O)(O)O
+70,2,CCN(CC)CC(O)P(=O)(O)O
+70,3,CCN(CC)CC(O)P(=O)(O)O
+70,4,CCN(CC)C(=O)Nc1cccc2ccccc12
+70,5,CC(C)NCP(=O)(O)O
+70,6,COc1cccc(NCP(=O)(O)O)c1OC
+70,7,COc1cccc(NCP(=O)(O)O)c1OC
+70,8,COc1cccc(NCP(=O)(O)O)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,14,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,15,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,16,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,17,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,18,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,19,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,20,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1Nc1ccccc1
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1Nc1ccccc1
+71,19,Cn1cc(-c2ccc(Cl)cc2)cc1Nc1ccccc1
+71,20,Cn1cc(-c2ccc(Cl)cc2)cc1Nc1ccccc1
+72,0,COc1c(C)cccc1O
+72,1,COc1c(C)cccc1O
+72,2,COc1c(C)cccc1O
+72,3,COc1c(C)cccc1O
+72,4,COc1c(C)cccc1O
+72,5,COc1cc(O)c(C)cc1O
+72,6,COc1cc(O)c(Br)cc1O
+72,7,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1ccccc1Cl)c1ccco1
+73,0,CCC(CNCC(F)(F)F)NC(=O)C1CCC1
+73,1,CCC(CNCC(F)(F)F)NC(=O)C1CCC1
+73,2,CCC(N)CNC(CC)C(=O)O
+73,3,CCC(N)CNC(CC)C(=O)O
+73,4,CCC(N)CNC(C(=O)O)C(C)C
+73,5,CCC(N)CNC(C(=O)O)C(C)C
+73,6,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,7,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,8,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,13,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,14,CC(C)Nc1nc(NC(C)C)c(C(N)=O)nc1OC(F)F
+73,15,CCN(CC)C(=S)NC1C2(CCCC3(CCCCC3)C2)CC2(CCC(F)(F)CC2)C(C)C12CCCC(C)(C)C2
+73,16,CCN(CC)C(=S)Nc1cnn(CC)c1
+73,17,CCN(CC(O)C(F)(F)F)C1CCCC1N
+73,18,CCN(CC(O)C(F)(F)F)C1CCCC1N
+73,19,CCN(CC(O)C(F)(F)F)C1CCCN(Cc2cccnc2)C1
+73,20,CCN(CC(O)C(F)(F)F)C1CCCN(C(C)=O)C1
+74,0,CN1CCN(CCCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+74,1,CN1CCN(CCC(=O)NC2C=CS(=O)(=O)C2)C(Cc2ccccc2)C1
+74,2,CN1CCN(CCC(=O)NC2C=CS(=O)(=O)C2)C(Cc2ccccc2)C1
+74,3,CN1CCN(CCC(=O)NC2C=CS(=O)(=O)C2)C(Cc2ccccc2)C1
+74,4,CN1CCN(CCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
+74,5,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,6,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,7,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,8,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,9,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,12,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,13,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,14,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,15,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,16,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,17,CN1CCN(c2nc3ccccc3c3c2c2ccccc2n3CCc2ccccc2)CC1
+74,18,CN1CCN(c2nc3ccccc3c3c2c2ccccc2n3CCc2ccccc2)CC1
+74,19,Cn1c(C(=O)Nc2cccc(Br)c2)cc2c(=O)n3ccccc3nc21
+74,20,Cn1c(C(=O)Nc2cccc(Br)c2)cc2c(=O)n3c(nc21)CCC3
+75,0,CNC(=O)NC1CCS(=O)(=O)C1
+75,1,CNC(=O)NC1CCS(=O)(=O)C1
+75,2,CNC(=O)NC1CCS(=O)(=O)C1
+75,3,CNC(=O)NC1CCS(=O)(=O)C1
+75,4,CNC(=O)NC1CCS(=O)(=O)C1
+75,5,CNC(=O)NC1CCS(=O)(=O)C1
+75,6,CNC(=O)Nc1ccccc1I
+75,7,CNC(=O)Nc1ccccc1I
+75,8,CNC(=O)Nc1ccccc1I
+75,9,CNC(=O)Nc1ccccc1I
+75,10,CNC(=O)Nc1ccccc1F
+75,11,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,12,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,13,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,14,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,15,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,16,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,17,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,18,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,19,O=C(Nc1ccccc1F)Nc1ccccc1Br
+75,20,O=C(Nc1ccccc1F)Nc1ccccc1Br
+76,0,CNC(=O)CCCCc1ccccc1
+76,1,CNC(=O)CCCCc1ccccc1
+76,2,CNC(=O)CCC1CSCCS1
+76,3,CNC(=O)CCC1CSCCS1
+76,4,CNC(=O)CCC1CSCCS1
+76,5,CNC(=O)CCC1CSCCS1
+76,6,CNC(=O)CCC1CSCCS1
+76,7,CNC1(CCc2ccccc2)OOC(=S)C=C1C
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+76,16,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+76,17,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+76,18,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+76,19,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+76,20,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+77,0,CN(C)CCCCCOc1ccccc1Cl
+77,1,CN(C)CCCCCOc1ccccc1Cl
+77,2,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,3,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,4,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,5,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,6,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,7,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,8,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,9,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,15,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,16,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,17,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,18,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,19,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,20,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+78,0,CC(C)(C)C(=O)NCC(O)c1ccc(F)cc1
+78,1,CC(C)(C)C(=O)NCC(O)c1ccc(F)cc1
+78,2,CC(C)(C)NC(=O)CC(O)c1ccc(F)cc1
+78,3,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,4,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,5,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,6,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,7,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)n1nc(C(=O)Nc2ccc(F)cc2)c(O)c1C(=O)O
+78,19,CC(C)(C)n1nc(C(=O)Nc2ccc(F)cc2)c(O)c1-c1ccccc1
+78,20,CC(C)(C)n1nc(C(=O)Nc2ccc(F)cc2)c(O)c1-c1ccccc1
+79,0,CCN(CC)C(=O)CCc1cscn1
+79,1,CCN(CC)C(=O)CCc1cscn1
+79,2,CCN(CC)C(=O)CCc1cscn1
+79,3,CCN(CC)C(=O)CCc1cscn1
+79,4,CCN(CC)C(=O)CCc1cscn1
+79,5,CCOC(=O)C(Cc1ccccc1)c1cc2ccccc2s1
+79,6,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,7,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,8,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,13,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+79,14,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+79,15,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+79,16,COc1cc(-c2nnc(-c3ccccc3)c3ccccc23)cc(OC)c1OC
+79,17,COc1cc(-c2nnc(-c3ccccc3)c3ccccc23)cc(OC)c1OC
+79,18,COc1cc(-c2nnc(-c3ccccc3)c3ccccc23)cc(OC)c1OC
+79,19,COc1cc(-c2nnc(-c3ccccc3)c3ccccc23)cc(OC)c1OC
+79,20,COc1cccc2c1C(c1ccccc1)C=C(c1ccncc1)O2
+80,0,COc1ccccc1C=CC(=O)C=Cc1cccs1
+80,1,COc1ccccc1C=CC(=O)C=Cc1cccs1
+80,2,COc1cccc(OC)c1C(=O)CCNC(=O)c1cccs1
+80,3,COc1cccc(OC)c1C(=O)C=CC=Cc1ccccc1
+80,4,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,5,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,16,COc1ccc(OC)c(C(=O)C=Cc2ccccc2N(C)C)c1
+80,17,COc1ccc(OC)c(C(=O)C=CNC(C)c2ccccc2)c1
+80,18,O=C1CC(c2ccccc2)(c2ccccc2)CC(=O)C1C(=O)Nc1nncs1
+80,19,O=C1CC(=O)CC(CNCc2ccccc2)(C(F)(F)F)C1
+80,20,O=C1CC(=O)CC(CNCc2ccccc2)(c2ccccc2)C1
+81,0,CCOc1ccccc1NC(=O)CN(C)C(=O)c1ccc(Cn2ccnc2)cc1
+81,1,CCOc1ccccc1NC(=O)CN(C)C(=O)c1ccc(Cn2cccn2)cc1
+81,2,COCCNC(=O)Nc1ccc(-c2nc3c(c(N(C)C4CCCCC4)n2)CCN(C(C)=O)C3)cc1
+81,3,COCCNC(=O)Nc1ccc(-c2nc3c(c(N(C)C4CCCCC4)n2)CCN(C(C)=O)C3)cc1
+81,4,COCCNC(=O)Nc1ccc(-c2nc3c(c(N(C)C4CCCCC4)n2)CCN(C(C)=O)C3)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(C(C)=O)C4)cc2)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(C(C)=O)C4)cc2)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,15,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)c1
+81,16,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)c1
+81,17,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)c1
+81,18,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)c1
+81,19,COc1cccc(NC(=O)N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c1
+81,20,N#Cc1cnn(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c1N
+82,0,COc1cccc(-c2ccc(Cn3ccnc3)cc2)c1
+82,1,COc1cccc(-c2ccc(-c3ccsc3)cc2)c1
+82,2,COc1cccc(-c2ccc(-c3ccsc3)cc2)c1
+82,3,COc1cccc(-c2ccc(-c3ccsc3)cc2)c1
+82,4,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,5,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,6,c1ccc(C(c2ccccc2)c2cccs2)cc1
+82,7,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,8,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,9,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(Nc2cc(-c3ccccc3)on2)cc1
+82,20,c1ccc(Nc2cc(-c3ccccc3)on2)cc1
+83,0,CCCCNC(=O)Cc1nn[nH]n1
+83,1,CCCc1nnc(NC(=O)CC(C)(C)C)s1
+83,2,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,3,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,4,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,5,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,6,CCCc1nnc(NC(=O)C2CC2)s1
+83,7,CCCc1nnc(NC(=O)C2CC2)s1
+83,8,CCN(CC)Cc1nccnc1OC(C)C
+83,9,CCN(CC)Cc1nccnc1OC(C)C
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,14,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,15,CC=CC(=O)N1CC(C(=O)O)C2(CNCCOC2)C1
+83,16,C=CC(=O)NC1CC1c1ccccn1
+83,17,C=CC(=O)N1CC(COC)C2(CNCCOC2)C1
+83,18,C=Cc1noc(CN(C)C(=O)c2cccnc2)n1
+83,19,C=Cc1noc(CN(C)C(=O)c2cccnc2)n1
+83,20,C=Cc1noc(CN(C)C(=O)c2cccnc2)n1
+84,0,CCNC(=O)OCCc1ccc(Cl)cc1Cl
+84,1,CCNC(=O)OCCc1ccc(Cl)cc1Cl
+84,2,CCNC(=O)OCc1cccc(C)c1C
+84,3,CCNC(=O)OCc1cccc(C)c1C
+84,4,CCNC(=O)OCc1cccc(C)c1C
+84,5,CCNC(=O)OCc1cccc(C)c1C
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+85,0,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1[nH]c2ccccc2c1Br
+85,1,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1[nH]c2ccccc2c1Br
+85,2,COC1(c2[nH]c3cc(Cl)ccc3c2C2CCC(O)CC2)CC(=O)c2ccccc21
+85,3,COC1C(O)C(c2[nH]c3cc(Br)ccc3c2Br)OCC1(C)O
+85,4,COC1C(O)C(c2[nH]c3cc(Br)ccc3c2Br)OCC1(C)O
+85,5,COC1CCOC(c2[nH]c3cc(Br)cc(Br)c3c2Br)C1O
+85,6,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,7,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,8,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,9,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,15,O=C1COCC2(C1)CN(Cc1ccc(Cl)cc1Cl)CCC2O
+85,16,O=C1COCC2(C1)CN(Cc1ccc(Cl)cc1Cl)CCC2O
+85,17,O=C1COCC2(C1)CN(Cc1ccc(Cl)cc1Cl)CCC2O
+85,18,O=C1COCC2(C1)CN(Cc1ccc(Cl)cc1Cl)CCC2O
+85,19,O=C1COCC2(C1)CN(Cc1ccc(Cl)cc1Cl)CCC2O
+85,20,O=C1COCC2(C1)CN(Cc1ccc(Cl)cc1Cl)CCC2O
+86,0,CCSC(=O)c1cccc(C(=O)N2CC(C)C2)c1
+86,1,CCSC(=O)c1cccc(C(=O)N2CC(C)C2)c1
+86,2,CCSc1ccccc1C(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
+86,3,CCSc1ccccc1C(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
+86,4,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,5,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,6,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,7,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,8,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,15,COc1cccc2c1C(=O)c1cc(C(C)(C)C)ccc1-2
+86,16,COc1cccc2c1C(=O)c1cc(C(C)(C)C)ccc1-2
+86,17,COc1cccc2c1C(=O)c1cc(C(C)N(C)C)ccc1-2
+86,18,COc1cccc2c1C(=O)c1cc(C(C)N(C)C)ccc1-2
+86,19,COc1cccc2c1C(=O)c1cc(C(C)N(C)C)ccc1-2
+86,20,COc1cc2c(cc1C(=O)O)Cc1cccc(OC)c1-2
+87,0,COc1cc([N+](=O)[O-])c(OC)c(OC)c1CNC(=O)CC[N+](C)(C)C
+87,1,COc1cc([N+](=O)[O-])c(OC)c(OC)c1CNC(=O)CC[N+](C)(C)C
+87,2,COc1ccccc1NC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
+87,3,COc1ccccc1NC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
+87,4,COc1ccccc1NC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=O)CC(C)=NNC(N)=S
+87,6,COc1ccccc1NC(=O)CC(C)=NNC(N)=S
+87,7,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1N=C(S)NCCCN(C)C
+87,13,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,14,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,15,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,16,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,17,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,18,O=c1oc2ccccc2c(N(CCc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
+87,19,O=c1cc(N(CCc2ccccc2)C(=S)Nc2ccccc2)c2cc(Cl)ccc2o1
+87,20,O=c1oc2ccccc2c(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-]
+88,0,CNCCC(=O)NC(Cc1cccc(C(=N)N)c1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
+88,1,COc1ccccc1CNC(=O)CC1(c2cccc(C)c2)NC(=O)N(CC(=O)c2cccc(Br)c2)C1=O
+88,2,COc1ccccc1CNC(=O)C(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(C=C2SC(=O)NC2=O)c1
+88,3,COc1ccccc1CNC(=O)C(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(C=C2SC(=O)NC2=O)c1
+88,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1cccc(C(F)(F)F)c1
+88,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1cccc(C(F)(F)F)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OC(F)(F)F)cc1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OC(F)(F)F)cc1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,13,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc(-c3cccc(Cl)c3)cc2)C1
+88,14,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1
+88,15,N=C(c1ccc2[nH]cc(CCN3CC(C(=O)Nc4cccc(Br)c4)CC3=O)c2c1)N1CCOCC1
+88,16,O=C(O)CCNC(=O)c1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1
+88,17,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C(=O)N3CCCCC3CCO)cc2)C1
+88,18,O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
+88,19,O=C(Nc1cccc(Cl)c1)C1CCCCN1Cc1cc(-c2cc(=O)oc3cc(O)ccc23)cc(O)c1O
+88,20,O=C(Nc1cccc(Cl)c1)C1Cc2ccccc2CN1Cc1cc(-c2cc(=O)oc3cc(O)ccc23)cc(O)c1O
+89,0,CN1CCN(CCC(=O)OC(C)(C)C)CC1
+89,1,O=C(Nc1nnc(C(F)(F)F)s1)OCc1ccccc1
+89,2,O=C(Nc1nnc(C(F)(F)F)s1)OCc1ccccc1
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+89,7,O=C1NCCN1CC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
+89,8,O=C1NCCN1CC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,13,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,14,O=C1NCCN1CC(O)c1cccc(Cl)c1
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+89,20,O=C1NCCN1C(c1cccc(O)c1)c1cccc(Cl)c1
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+91,0,CN(CCC#CC(O)(c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1)Cc1cccc2ccccc12
+91,1,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2Oc2ccc(F)c(F)c2)cc1
+91,2,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,3,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
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+91,5,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,6,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,7,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,8,N=C(N)c1ccc(C#CP(=S)(OCC2OC(O)C(O)C(O)C2O)Oc2ccc(O)cc2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
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+92,12,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,13,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,14,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,15,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,16,CC(C)Cn1c(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
+92,17,CC(C)Cn1c(-c2cn(-c3cccc(C(F)(F)F)c3)nc2-c2ccccc2)n[nH]c1=S
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+93,3,Cn1c(CNC(=O)c2cnccn2)nc2ccc(-c3nc4ccccc4[nH]3)cc21
+93,4,Cn1c(CN(Cc2ccccn2)Cc2coc3ccccc3c2=O)nc2ccccc21
+93,5,Cn1c(CN(Cc2ccccn2)Cc2coc3ccccc3c2=O)nc2ccccc21
+93,6,Cn1c(CN(Cc2ccccn2)Cc2coc3ccccc3c2=O)nc2ccccc21
+93,7,Cn1c(CN(Cc2ccccn2)Cc2nccs2)nc2c(C(N)=O)cccc21
+93,8,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCn1cncn1)CC2
+93,14,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCn1cncn1)CC2
+93,15,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCn1cncn1)CC2
+93,16,O=c1c2cc(C(F)(F)F)nn2cnn1Cc1nc2ccccc2n1Cc1ccccc1
+93,17,O=c1c2cc(N3CCOCC3)nn2cnn1Cc1nc2ccccc2n1Cc1ccccc1
+93,18,O=c1c2cc(N3CCOCC3)nn2cnn1Cc1nc2ccccc2n1Cc1ccccc1
+93,19,O=c1c2nc(C3CCCN3CCO)nn2cnn1-c1ccccc1
+93,20,O=c1c2nc(C3CCCN3CCO)nn2cnn1-c1ccccc1
+94,0,O=C(COCc1ccc(F)cc1)NC1CCCCC1
+94,1,O=C(COCc1ccc(F)cc1)NC1CCCCC1
+94,2,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,3,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,4,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,5,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,6,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,7,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,12,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,13,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,14,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,15,O=C(COc1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1
+94,16,O=C(COc1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1
+94,17,O=C(COc1ccc(F)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1
+94,18,O=C(COc1ccc(F)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1
+94,19,O=C1OCc2cc(OCC(F)(F)F)ccc21
+94,20,O=C1OCc2cc(OCc3ccc(Cl)cc3)ccc21
+95,0,NCCCNC(=O)c1cc2ccccc2cn1
+95,1,NCCCNC(=O)c1cc2ccccc2cn1
+95,2,NCCCNC(=O)c1cc2ccccc2cn1
+95,3,NCCCNC(=O)c1ccc2ccccc2n1
+95,4,NCCCNC(=O)c1ccc2ccccc2n1
+95,5,NCCCNC(=O)c1ccc2ccccc2n1
+95,6,NCCCNC(=O)c1ccc2ccccc2n1
+95,7,NCCCNC(=O)c1ccc2ccccc2n1
+95,8,CNC(=O)CCn1cc(Br)cn1
+95,9,CNC(=O)CCn1cc(Br)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,15,CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cn1
+95,16,Fc1ccc(Nc2nccc(OCc3ccccn3)n2)cc1
+95,17,Fc1ccc(Nc2nccc(OCc3ccccn3)n2)cc1
+95,18,Fc1cc(Cl)ccc1Nc1nccc(OCc2ccccc2)n1
+95,19,Fc1cc(Cl)ccc1Nc1nccc(OCc2ccccc2)n1
+95,20,Fc1cc(Cl)ccc1Nc1nccc(OCc2ccccc2)n1
+96,0,CCCn1nnc(C(=O)NCC2COc3ccccc3O2)c1N
+96,1,CCCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nn1
+96,2,CCCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nn1
+96,3,CCCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nn1
+96,4,CCOc1ccc(-n2nnnc2C(CC)NC2CCc3ccccc3C2)cc1
+96,5,CCOc1ccc(-n2nnnc2C(CC)NC2CCc3ccccc3C2)cc1
+96,6,CCOc1ccc(-n2nnnc2C(CC)NC2CCc3ccccc3C2)cc1
+96,7,CCOc1ccc(-n2nnnc2C(CC)NC2CCc3ccccc3C2)cc1
+96,8,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1ccccc1OC)CO2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..503a97cb41487b2c6835d92e4f38ae5e77ad8d4c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_5.csv
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+14,12,CN(C)CCCn1sc2ccccc2c1=O
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+16,7,CCOc1ccccc1-c1nn(C)c2oc(=O)ccc12
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+16,19,COc1cc2c(Nc3ccccc3C(F)(F)F)nn(-c3cnns3)c2cc1Cl
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+17,1,CC(C)CCCCCCCC(=O)NCc1ccccc1
+17,2,CC(C)CCCCCCCC(=O)NCc1ccccc1
+17,3,CN(C)CCCCCCCC(=O)Nc1ccccc1F
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+17,5,CN(C)CCCCCCCCC(=O)NO
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+17,7,CN(C)CCCCCCCCC(=O)Nc1cc(F)ccc1F
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+17,9,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
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+18,6,COc1ccc(C(=O)C=Cc2ccc3c(c2)SCC(=Cc2ccc(OC)cc2OC)C3=O)cc1
+18,7,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)NO)ccc3C2=O)c(OC)c1
+18,8,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)NO)ccc3C2=O)c(OC)c1
+18,9,COc1ccc(C=C2CS(=O)(=O)c3cc(C=CC(=O)NO)ccc3C2=O)c(OC)c1OC
+18,10,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,11,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2c3ccccc3CC2O)cc1
+18,12,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2c3ccccc3CC2O)cc1
+18,13,O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc(I)cc2F)cc1
+18,14,O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc(I)cc2F)cc1
+18,15,O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc(I)cc2F)cc1
+18,16,O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc(I)cc2F)cc1
+18,17,O=C1c2ccc(F)cc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc(C3N=NN=N3)cc2)cc1
+18,18,O=c1c2cc(I)ccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
+18,19,O=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)cc1
+18,20,O=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)cc1
+19,0,CCOc1ncc(NC(=O)C2=C3C=CC(C3)C2)cc1Cl
+19,1,CCOc1ncc(NC(=O)C2=C3C=CC(C3)C2)cc1Cl
+19,2,CCOc1ccc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)cc1
+19,3,CCOc1ccc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)cc1
+19,4,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
+19,5,COc1ccc(OC2CN(C(=O)c3cccnc3)C2)cc1
+19,6,COc1ccc(OC)c(S(=O)(=O)N2CCC(n3cnnc3)CC2)c1
+19,7,COc1cc(OC2CCCN(C(=O)c3ccc(Cl)s3)C2)ccc1C(F)(F)F
+19,8,COc1cc(OC)c(C(N)=O)c(OC2CCCN(C(=O)c3ccc(Cl)s3)C2)c1
+19,9,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,10,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,11,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,12,COc1cc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)ccc1Cl
+19,13,COc1cc(S(=O)(=O)N2CCN(C3CCC(N(C)C)CC3)CC2)c(OC)cc1Cl
+19,14,COc1cc(S(=O)(=O)N2CCN(C3CCC(N(C)C)CC3)CC2)c(OC)cc1Cl
+19,15,COc1cc(S(=O)(=O)N2CCN(C3CCC(N(C)C)CC3)CC2)c(OC)cc1Cl
+19,16,COC1CC(O)(CN2CCN(c3ccc(Cl)c(NC(=O)c4ccco4)c3)CC2)C1
+19,17,COC(=O)c1cccn1C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
+19,18,COC(=O)c1cccn1C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
+19,19,O=C(Nc1c(C(F)(F)F)nn(C2CCC2)c1N1CCCC(C(=O)NO)C1)c1ccc(Br)cc1
+19,20,O=C(NO)c1ccc(-n2ccc(NC(=S)Nc3ccc(Cl)c(Cl)c3)n2)s1
+20,0,O=C1CC(=O)c2ccccc2C1=O
+20,1,O=C1C=CC(=O)c2ccccc21
+20,2,O=C1C=CC(=O)c2ccccc21
+20,3,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,4,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,5,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,6,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,7,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,8,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,9,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,10,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,11,O=C1c2cc(Cl)ccc2C(=O)c2c1cc(O)c1ccccc21
+20,12,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
+20,13,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
+20,14,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
+20,15,O=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1
+20,16,CSC1Oc2ccccc2C(=O)C1=Cc1ccc(Cl)c(Cl)c1
+20,17,CSC1Oc2ccccc2C(=O)C1=Cc1ccc(Cl)c(Cl)c1
+20,18,CS(=O)(=O)Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2
+20,19,CS(=O)(=O)Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2
+20,20,CS(=O)(=O)Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2
+21,0,NC(=O)c1ccccc1Cc1nnc(S)[nH]1
+21,1,NC(=O)c1ccccc1Cc1nnc(S)n1C1CCCCC1
+21,2,NC(=O)c1ccccc1Cc1nnc(S)n1CC1CCCO1
+21,3,NC(=O)c1ccccc1Cc1nnc(S)n1CC1CCCO1
+21,4,NC(=O)c1ccccc1Cc1nnc(S)n1CC1CCCO1
+21,5,NC(=O)c1ccccc1Cc1nnc(SCc2ccccc2)[nH]1
+21,6,NC(=O)c1ccccc1Cc1nnc(SCc2ccco2)n1-c1ccccc1
+21,7,NC(=O)c1ccccc1Cc1nnc(SCC2CCCCO2)n1-c1ccccc1
+21,8,NC(=O)c1ccccc1Cc1nnc(SCC2CCCCO2)n1-c1ccccc1
+21,9,NC(=O)c1ccccc1Cc1nnc(SCc2ccccc2)n1C1CC1
+21,10,NC(=O)c1ccccc1Cc1nnc(SCc2ccc(Br)cc2)[nH]1
+21,11,NC(=O)c1ccccc1-c1ccc(C2C(CO)N3C(=O)CN(CC4CCCCC4)CC23)cc1
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+42,7,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cncn1CC(O)CCl
+42,13,O=[N+]([O-])N=C(NCc1ccc(Cl)nc1)Nc1ccc(Cl)cc1
+42,14,O=[N+]([O-])N=C(NCc1ccc(Cl)nc1)Nc1ccc(Cl)cc1
+42,15,CS(=O)(=O)N1CCN(CC(O)c2ccc(Cl)cc2)CC1
+42,16,CS(=O)(=O)N1CCN(CC(O)c2ccc(Cl)cc2)CC1
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+42,18,CS(=O)(=O)N1CCN(CC(O)c2ccc(Cl)c(Cl)c2)CC1
+42,19,CS(=O)(=O)N1CCN(CC(O)c2ccc(Cl)c(Cl)c2)CC1
+42,20,CS(=O)(=O)N1CCN(CC(O)c2ccc(Cl)c(Cl)c2)CC1
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+43,1,COc1ccc(NC(C)=O)cc1
+43,2,COc1ccc(NC(C)=O)cc1
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+43,4,COc1ccc(NC(C)=O)cc1
+43,5,COc1ccc(NC(C)=O)cc1
+43,6,O=C(NCc1ccccc1)N1CCCC1
+43,7,O=C(Nc1ccccc1)C1CCCN1
+43,8,O=C(Nc1ccccc1)C1CCCN1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,12,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,13,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,14,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,15,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,16,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,17,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,18,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,19,O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
+43,20,CS(=O)(=O)Nc1ccc(N(CCCl)CCCl)cc1
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+44,1,O=C(O)CCc1ccccc1
+44,2,O=C(NCCc1ccccc1)c1ccccc1
+44,3,O=C(NCCc1ccccc1)c1ccccc1
+44,4,O=C(NCCc1ccccc1)c1ccccc1
+44,5,O=C(NCCc1ccccc1)c1ccccc1
+44,6,O=C(NCCc1ccccc1)c1ccccc1
+44,7,O=C(NCCc1ccccc1)c1ccccc1
+44,8,O=C(NCCc1ccccc1)c1ccccc1
+44,9,O=C(NCCc1ccccc1)c1ccccc1
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)OCc1ccccc1
+44,16,O=C(NCCc1ccccc1)OCc1ccccc1
+44,17,O=C(NCCc1ccccc1)OCc1ccccc1
+44,18,O=C(NCCc1ccccc1)OCc1ccccc1
+44,19,O=C(NCCc1ccccc1)OCc1ccccc1
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+45,7,CC(C)CCNC(=O)C1CCC(CNC(=O)Cn2cccc(O)c2=O)CC1
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+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,12,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(C(F)(F)F)c(Cl)c1Cl
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+47,14,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(C(F)(F)F)c(Cl)c1Cl
+47,15,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(C(F)(F)F)c(Cl)c1Cl
+47,16,CN(CC(C)(C)Cc1ccccc1)C(=O)Cc1cc(F)cc(F)c1OCC(F)(F)F
+47,17,CN(CC(C)(C)Cc1ccccc1)C(=O)Cc1cc(F)cc(C(F)(F)F)c1
+47,18,CN(C(=O)CCC(F)(F)F)c1cccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)c1
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+47,20,CN(C(=O)CCC(F)(F)F)c1cccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)c1
+48,0,FC(F)(F)CCc1ccccc1
+48,1,FC(F)(F)CCc1ccccc1
+48,2,CCCCCC(C)C
+48,3,CCCCCC(C)C
+48,4,CCCCCC(C)C
+48,5,CCCCCC(C)C
+48,6,CCCCCC(C)C
+48,7,OCCCC(F)(F)F
+48,8,OCCCC(F)(F)F
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+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccc(Cl)cc1
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+48,15,OCCC(c1ccccc1)c1ccc(Cl)cc1
+48,16,OCC(CC(F)(F)F)c1ccccc1
+48,17,OCC(CC(F)(F)F)c1ccccc1
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+48,19,OC(O)CC(c1ccc(F)cc1)c1ccc(Cl)cc1
+48,20,OC(CC(c1ccc(F)cc1)c1ccc(Cl)cc1)C(F)(F)F
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+49,1,CC(C)NCCN=C1C=CCN(CCCCOc2ccc(Cl)cc2)C1
+49,2,CC(C)NCc1cn(CCNc2nc(-c3ccccc3)nc3c2ncn3C2OC(CO)C(O)C2O)nn1
+49,3,CC(C)NC(=O)NCCCN1CC=C(c2ccc(OCc3ccccc3)c(Cl)c2)CC1
+49,4,CC(C)N1CCN(CCCNc2nc(OCc3ccccc3)c3cc(-c4ccc(Cl)cc4)c(-c4ccccc4)nc3n2)CC1
+49,5,CC(O)CNc1nc(NCCNCCc2c[nH]c3ccccc23)nc(NCCc2ccc(O)cc2)n1
+49,6,CC(O)CN(CC=Cc1ccc(NCCNc2ccnc3cc(Cl)ccc23)cc1)CCc1ccccc1
+49,7,CC(O)C(NCCCN=c1c(Nc2ccc(Nc3nc4ccccc4[nH]3)cc2)c(O)c1=O)C(=O)O
+49,8,CC(O)C(NCCCN=c1c(Nc2ccc(Nc3nc4ccccc4[nH]3)cc2)c(O)c1=O)C(=O)O
+49,9,CC(O)C(NCCCN=c1c(Nc2ccc(Nc3nc4ccccc4[nH]3)cc2)c(O)c1=O)C(=O)O
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CN(C)C=NCCNCc1ccc(-c2csc(NCCN(C)C)n2)cc1
+49,12,CN(C)C=NCCNCc1ccc(-c2csc(NCCN(C)Cc3ccccc3)n2)cc1
+49,13,CN(C)C=NCCNCc1ccc(-c2csc(NCCN(C)Cc3ccc(C(C)(C)C)cc3)n2)cc1
+49,14,CN(C)C=NCCNc1ccnc2cc(-c3ccc(CNCCN(C)C)cc3)ccc12
+49,15,CN(C)C=NCCNc1ccnc2ccc(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc12
+49,16,CN(C)C=NCCNc1ccnc2ccc(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc12
+49,17,CN(C)C=NCCNc1ccnc2ccc(Nc3ncnc4ccc(C#Cc5ccc(CN(C)C)cc5)cc34)cc12
+49,18,CN(C)C=NCCNc1ccnc2ccc(Nc3ncnc4ccc(C#Cc5ccc(CN(C)C)cc5)cc34)cc12
+49,19,CN(C)C=NCCNc1ccnc2ccc(Nc3ncnc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc12
+49,20,CN(C)C(=N)NCCNc1ccnc2ccc(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc12
+50,0,C=CCNc1ncncc1Cl
+50,1,C=CCNc1ncncc1Cl
+50,2,C=CCNc1ncncc1Cl
+50,3,C=CCNc1ncncc1Cl
+50,4,C=CCNc1ncncc1Cl
+50,5,COc1ccc(NC(C)C(=O)O)cc1Cl
+50,6,CNCCN(C)C1CCCC2(CCCCC2)C1
+50,7,CNCCN(C)C1CCCC2(CCCCC2)C1
+50,8,CNCC(O)C1(N)C(C)(C)CCCC12CCCCC2
+50,9,CNCC(O)C(N)C(=O)O
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC(O)CN1CCOCC1
+50,12,CNCC(O)CN1CC(O)Oc2ccccc21
+50,13,CNCC(O)CN1CC(O)Oc2ccccc21
+50,14,O=C(Nc1cccnc1)c1cnn(-c2ccc(Cl)cc2)n1
+50,15,NC(=O)c1nn(-c2ccc(Cl)cc2)nc1C(=O)Nc1cccnc1
+50,16,O=C(NC1CC1)c1ccc(N2CCOCC2)nc1NC1CCOCC1
+50,17,O=C(NC1CC1)c1ccc(N2CCOCC2)nc1NC1CCOCC1
+50,18,O=C(NC1CC1)c1ccc(N2CCOCC2)nc1NC1CCOCC1
+50,19,O=C(NC1CC1)c1ccc(N2CCOCC2)nc1NC1CCOCC1
+50,20,O=C(NC1CC1)c1cnc(NC(=S)Nc2ccc(Cl)cc2)s1
+51,0,CCCNC(=O)CC(N)C(=O)O
+51,1,CCCNC(=O)C(CC)n1ccnc1
+51,2,CCC(CC)NC(=O)C(N)CS
+51,3,CCC(CC)NC(=O)C(N)CS
+51,4,CCC(CC)NC(=O)C(N)CS
+51,5,CC1(C(C)(CNCC(=O)O)C2(C)CCCC3(CCCCC3)C2)CCCC2(CCCCC2)C1
+51,6,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,7,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,8,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCC(CO)C(N)C(=O)O
+51,12,CC(=O)NCC(CO)C(N)C(=O)O
+51,13,CC(=O)NCC(CO)C(c1ccccc1)n1ccnc1
+51,14,NCC(N)C(=O)NCC(O)C(O)C(O)CO
+51,15,NC(=O)CNC(CSC(N)=O)C(=O)O
+51,16,NC(=O)CNC(CSC(N)=O)C(=O)O
+51,17,NC(=O)CNC(CSC(N)=O)C(=O)O
+51,18,N=C(NCC(N)=O)NCC(c1ccccc1)c1ccccc1
+51,19,N=C(NCC(N)=O)NCC(c1ccccc1)c1ccccc1
+51,20,N=C(NCC(N)=O)NCC(c1ccccc1)c1ccccc1
+52,0,CCCCCCCCc1ccccc1C(=O)NO
+52,1,CCCCCCCCc1ccccc1C(=O)NO
+52,2,CCCCCCCCc1ccccc1C(=O)NO
+52,3,CCCCCCCCc1cc2c(cc1C(=O)NO)OCO2
+52,4,CCCCCCCCc1ccc2sc3ccccc3c(=O)c2c1NC(=O)C(=O)O
+52,5,CCCCCCCCc1ccc2c(c1NC(=O)C(=O)O)C(=O)c1ccccc1S2(=O)=O
+52,6,CCCCCCCCc1ccc2c(c1NC(=O)C(=O)O)C(=O)c1ccccc1S2(=O)=O
+52,7,CCCCCCCCc1ccc2c(c1NC(=O)C(=O)O)C(=O)c1ccccc1S2(=O)=O
+52,8,COc1ccc(CCCC(=O)Nc2ccccc2S(=O)(=O)N2CCOCC2)cc1
+52,9,COc1ccc(CCCC(=O)Nc2ccccc2S(=O)(=O)N2CCOCC2)cc1
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,12,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,13,COc1cc(CCC(=O)NCc2ccccc2N(C)C)ccc1OCc1ccc(F)cc1F
+52,14,O=C(CCCc1ccccc1F)Nc1ccc(N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
+52,15,O=C(CCCc1ccccc1F)Nc1ccc(N2CC(c3cccc([N+](=O)[O-])c3)OC2=O)cc1
+52,16,O=C(CCCc1ccccc1F)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2)cc1
+52,17,O=C(CCCc1ccccc1F)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2)c(F)c1
+52,18,O=C(CCc1ccccc1F)NCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
+52,19,NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CNC(=O)CCc2ccccc2F)c(F)c1
+52,20,NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)CNC(=O)CCc2ccccc2F)c(F)c1
+53,0,COc1cccc(C(=O)NS(=O)(=O)c2cccnc2)c1OC
+53,1,COc1cccc(C(=O)NS(=O)(=O)c2cccnc2)c1OC
+53,2,COc1cccc(C(=O)NS(=O)(=O)c2cccnc2)c1OC
+53,3,COc1ccc(F)cc1C(=O)NS(=O)(=O)NS(C)(=O)=O
+53,4,Cn1nccc1C(=O)NS(=O)(=O)c1ccc(F)cc1
+53,5,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1
+53,6,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1
+53,7,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1
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+55,2,CCCc1c(C(=O)N2CC3CCCN3CC2CC)nc2ncccn12
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+55,6,CCCC1CN(c2ccc(C(=O)c3ccccc3)c(C(F)(F)F)n2)CCN1CC(C)C
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+55,13,CCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(C)n1CC
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+55,15,Cc1nc(-c2c(-c3ccccc3)ncn2CC(C)(C)N2CCN(c3nc4ccc(F)cc4s3)CC2)no1
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+55,20,CC(C)N1CCn2c(cc(C(=O)NCCCN3CCOCC3)c2-c2ccc(C(F)(F)F)cc2)C1
+56,0,CCCCCC(CC)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+56,1,CCCCCC(CC)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+56,2,CCCCCC(CC)NC(=O)C(C#N)=Cc1ccccc1
+56,3,CC(C)(C)CC(NC(=O)C(C)(C)C)C(=O)NCc1ccccc1
+56,4,CC(C)(C)CC(NC(=O)C(C)(C)C)C(=O)NCc1ccccc1
+56,5,CC(C)(C)CC(NC(=O)C(C)(C)C)C(=O)NCc1ccccc1
+56,6,CC(C)(C)CC(NC(=O)C(C)(C)C)C(=O)NCc1c(Cl)ccc(Cl)c1Cl
+56,7,CC(C)(C)CC(NC(=O)C(C)(C)C)C(=O)NCc1ccc(Br)cc1
+56,8,CC(C)(C)CC(NC(=O)C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
+56,9,CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
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+56,15,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)Nc1nc2cc(Cl)ccc2o1
+56,16,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)Nc1nc2cc(Cl)ccc2o1
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+57,1,O=C(CCc1ccccc1)Nc1ccccn1
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+57,4,O=C(CCc1ccccc1)Nc1ccccn1
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+57,6,O=C(CCc1cccc(F)c1)N1CCCCC1
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+57,19,CS(=O)(=O)CCC(=O)Nc1ccc(-c2ccccn2)cc1
+57,20,CS(=O)(=O)CCC(=O)Nc1ccc(-c2ccccn2)cc1
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+58,1,COc1c(O)c(C=O)c2occ(Cc3ccccc3)c(=O)c2c1O
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+58,5,COc1c(O)c(C=O)c2oc(CC(C)=O)cc(=O)c2c1O
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+58,7,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,8,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+58,9,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,13,COC(=O)C=CC(=O)c1cccc(O)c1O
+58,14,COC(=O)C=CC(=O)c1cc2c(c(O)c1O)OC(C)C(O)C2O
+58,15,O=C(NCCc1ccccc1)Oc1cccc([N+](=O)[O-])c1C(=O)O
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+58,20,CS(=O)(=O)NC(=O)c1cccc(O)c1OCCc1cccc([N+](=O)[O-])c1
+59,0,COc1cccc(NC(C)c2ccncc2)c1
+59,1,COc1cccc(NC(C)c2cccs2)c1
+59,2,COc1cccc(NC(C)c2cccs2)c1
+59,3,COc1cccc(NC(C)c2cccs2)c1
+59,4,COc1cccc(NC(C)C(=O)O)c1
+59,5,COc1cccc(NC(=S)n2ccnc2)c1
+59,6,COc1cccc(NC(=S)n2ccnc2)c1
+59,7,COc1cccc(NC(=S)n2ccnc2)c1OC
+59,8,COc1ccccc1N1CCN(C(C)=O)CC1
+59,9,COc1ccccc1N1CCN(C(C)=O)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,13,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,14,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,15,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,16,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,17,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,18,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,19,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+59,20,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
+60,0,CCCCCCCCCCCCP(=O)(O)O
+60,1,CCCCCCCCCCCCP(=O)(O)O
+60,2,CCCCCCCCCCCCP(=O)(O)O
+60,3,CCCCCCCCCCCCCP(=O)(O)O
+60,4,O=C(CCCCCCCP(=O)(O)O)Nc1ccccc1
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+60,7,O=C(CCCCCCCP(=O)(O)O)Nc1ccccc1
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+60,20,N=C(N)NCCCCCCCCCNC(=N)NCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
+61,0,COc1ccc(C=CC(=O)c2cn(CC(=O)O)c3ccccc23)cc1OC
+61,1,COc1ccc(C=CC(=O)c2cn(CC(=O)O)c3ccccc23)cc1OC
+61,2,COc1ccc(C=CC(=O)NCC(=O)N2CCC3(CCCC3)CC2)cc1OC
+61,3,COc1ccc(C=CC(=O)NCC(=O)N2CCC3(CCCC3)CC2)cc1OC
+61,4,COc1ccc(C=CC(=O)NCC(=O)NC2C3CCC2CC3)cc1OC
+61,5,COc1ccc(C=CC(=O)NCC(=O)NC2C3CCC2CC3)cc1OC
+61,6,CNCC(=O)NCC1CCC(C(=O)NC2CCc3ccccc32)CC1
+61,7,CNC(=O)CC1CCC(NC(=O)c2cc3cc(F)ccc3[nH]2)CC1
+61,8,CNC(=O)CC1CCC(NC(=O)c2cc3cc(F)ccc3[nH]2)CC1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
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+61,11,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,12,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2ccc(F)cc2)CC1
+61,13,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2ccc(Cl)cc2)CC1
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+61,17,N=C(N)Nc1ccc(C(=O)NCCOc2ccc(C(=O)Nc3cccc(Cl)c3)cc2F)cn1
+61,18,N=C(N)Nc1ccc(C(=O)NCCOc2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)cn1
+61,19,N=C(N)Nc1nc(C(=O)NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2F)cs1
+61,20,N=C(N)Nc1nc(C(=O)NCc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OCc5ccc(Cl)cc5)cc34)cc2)cs1
+62,0,COc1ccccc1NCCS(=O)(=O)c1ccccc1
+62,1,COc1ccccc1NC(=O)CSCC(=O)O
+62,2,COc1ccccc1NC(=O)CSCC(=O)O
+62,3,O=C(NCCS(=O)(=O)c1ccccc1)c1ccn(-c2ccccc2)n1
+62,4,O=C(NCCS(=O)(=O)c1ccccc1)c1ccn(-c2ccccc2)n1
+62,5,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(F)cc1
+62,6,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(F)cc1
+62,7,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(F)c(F)c1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,13,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,14,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,15,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,16,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
+62,17,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
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+62,19,CS(=O)(=O)NCCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1
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+64,0,CCC(C)(CC)CN
+64,1,CCC(C)(CC)CN(C)C
+64,2,CCC(C)(CC)CN(C)C
+64,3,CCC(C)(CCN)c1ccccc1
+64,4,CCC(C)(CCN)c1ccccc1
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+64,6,CCC(C)CC(N)c1ccccc1
+64,7,CCC(C)C(C)N
+64,8,CCC(C)C(C)N
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+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CC(=O)CCCNc1ccccc1
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+64,17,CC(=O)CC(N)Cc1ccccc1
+64,18,CC(=O)CC(N)Cc1ccccc1
+64,19,CC(=O)CC(N)Cc1cc(Br)cc(Br)c1O
+64,20,CC(=O)C(C)(NCc1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1O
+65,0,CCCCCCC(=O)c1ccccc1
+65,1,CCCCCCC(=O)c1ccccc1C
+65,2,CCCCCCC(=O)c1ccccc1C
+65,3,CCCCCC(=O)NCCc1ccccc1
+65,4,CCCCCC(=O)NCCc1ccccc1
+65,5,CCCCCC(=O)NCCc1ccccc1
+65,6,CCCCCC(=O)NCc1c(C)cccc1C
+65,7,CCCCCC(=O)NCc1ccccc1C(C)=O
+65,8,CCCCC(=O)NCCc1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,13,CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C(F)(F)F
+65,14,CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C(=O)O
+65,15,CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C(=O)O
+65,16,CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C(=O)O
+65,17,CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C(=O)O
+65,18,CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C(=O)O
+65,19,CC(C)(C)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1c(Cl)cccc1Cl
+65,20,CC(C)(C)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1c(Cl)cccc1Cl
+66,0,CCCCN1CCC2(CC1)CCN(CCC(C)C)C2=O
+66,1,CCCCN1CCC2(CC1)CCN(CCc1csc(C)n1)C2=O
+66,2,CCOc1ccc(CN2CCC(c3cc(=O)nc(N(C)C)[nH]3)C2)cc1
+66,3,CCOc1ccc(CN2CC(C(=O)Nc3nnc(C)s3)C3(CCOCC3)C2)cc1
+66,4,CCOc1ccc(CN2CC(C(=O)Nc3nnc(C)s3)C3(CCOCC3)C2)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(C4CC(O)C(CO)O4)o3)nc3ccccc23)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
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+66,13,COc1ccc(Nc2c(NCCCN3CCN(c4ccccc4C)CC3)c(=O)c2=O)cc1
+66,14,COc1ccc(Nc2c(Nc3c(CCN(C)C)cccc3C(F)(F)F)c(=O)c2=O)cc1
+66,15,COc1ccc(Nc2c(Nc3c(CCN(C)C)cccc3C(F)(F)F)c(=O)c2=O)cc1
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+66,18,COc1ccc(Nc2c(Nc3cccc(C(C)NCCN(C)C)c3C)c(=O)c2=O)cc1
+66,19,COc1ccc(Nc2c(Nc3cccc(C(C)NCCN(C)C)c3C)c(=O)c2=O)cc1
+66,20,COc1ccc(N(CCCNC(=O)c2ccccc2NC(C)=O)CCNc2ccnc3cc(Cl)ccc23)cc1
+67,0,CCCCCNCC(O)COC(C)=O
+67,1,CCCCCNCC(O)COC(C)=O
+67,2,CCCCCNCC(O)COC(C)=O
+67,3,CCCCCNCC(O)COC(C)=O
+67,4,COCCCNC(=O)NCC1CCOC1
+67,5,COCCCNC(=O)NCC1CCCO1
+67,6,COCCCNC(=O)NCC1CCCO1
+67,7,COCCCNC(=O)NCC1CCCO1
+67,8,COCCCNC(=O)NCCO
+67,9,COCC(C)NCC(O)COc1ccccc1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NCCO
+67,14,COC(=O)CNCC(O)COCc1ccccc1
+67,15,COC(=O)CNCC(O)COCc1ccccc1
+67,16,COC(=O)CNCC(O)COCc1ccccc1
+67,17,COC(=O)CNC(=S)NCCOc1ccccc1
+67,18,COC(=O)CNC(=S)NCCOc1ccccc1
+67,19,COC(=O)C(N)CCNC(O)C(O)CO
+67,20,COC(=O)C(N)CNCC(O)COc1ccccc1
+68,0,CCc1ccccc1CC(=O)NCC1CCN(CCSc2ccccc2Cl)CC1
+68,1,CCc1ccccc1CC(=O)NCC1CCN(Cc2ccccc2Cl)CC1
+68,2,CCc1ccccc1CC(=O)NCC1CCN(Cc2ccccc2OC)CC1
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+68,5,CCC(CC)Cn1c(CN2CCN(C(=O)COc3ccccc3Cl)CC2)cc2ccccc21
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+68,8,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,9,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCNCC(F)(F)F)c3)c(Cl)cc2[nH]1
+68,14,CC(CCC(=O)Nc1cc(Cl)ccc1N1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)O
+68,15,CC(CCC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCC2C3C(NCCN4CCN(c5cccc(Cl)c5)CC4)CC4CC(O)CCC4(C)C3CCC12C
+68,16,CC(CCC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCC2C3C(NCCN4CCN(c5cccc(Cl)c5)CC4)CC4CC(O)CCC4(C)C3CCC12C
+68,17,CC(CC(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(ccn2CCCOc2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)c1
+68,18,CC(CC(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(ccn2CCCOc2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)c1
+68,19,CC(C)C(=O)Nc1nc2cc(-c3ccc(OCCN4CCC(Cc5cccc(Cl)c5)CC4)nc3)c(-c3ccc(Cl)cc3)cc2[nH]1
+68,20,CC(C)C(=O)Nc1nc2cc(-c3ccc(OCCN4CCC(Cc5cccc(Cl)c5)CC4)nc3)c(-c3ccc(Cl)cc3)cc2[nH]1
+69,0,CCN(CC)CCNc1c(N2CCCC2)c(=O)c1=O
+69,1,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,2,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,3,CCN(CC)c1ccc(NC(=O)Cn2nc(-c3ccccc3)oc2=O)cc1
+69,4,CCN(CC)c1ccc(NC(=O)Cn2nc(-c3ccccc3)oc2=O)cc1
+69,5,COc1cc(NC(=O)Cn2c3ncccc3c(=O)n2Cc2ccccc2)ccc1Cl
+69,6,COc1cc(NC(=O)Cn2c3ncccc3c(=O)n2Cc2ccccc2)ccc1Cl
+69,7,COc1cc(NC(=O)Cn2c3ncccc3c(=O)n2Cc2ccccc2)c(Cl)cc1Cl
+69,8,CC(C)Nc1nc2ccc(NC(=O)CN3C(=O)COc4ccccc43)cc2s1
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)c(Cl)c2)c(=O)c1=O
+69,13,CN(C)CCNc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,14,CN(C)CCNc1c(Nc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,15,CN(C)CCNc1c(Nc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,16,CN(C)CCNc1c(Nc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,17,CN(C)CCn1nc(Nc2ccc(Nc3nc4ccc(C(F)(F)F)cc4s3)c(Cl)c2)oc1=O
+69,18,CN(C)CCn1nc(Nc2ccc(Nc3nc4ccc(C(F)(F)F)cc4s3)c(Cl)c2)oc1=O
+69,19,CN(C)CCn1nc(Nc2ccc(Nc3nc4ccc(C(F)(F)F)cc4s3)c(Cl)c2)oc1=O
+69,20,CN(C)C(=O)Nc1nc2ccc(Nc3nc(-c4ccc(Cl)cc4)c4cnn(CCc5ccccc5)c4n3)cc2s1
+70,0,Cc1ccccc1OCC(O)P(=O)(O)O
+70,1,Cc1ccccc1OCC(O)P(=O)(O)O
+70,2,Cc1ccccc1OCC(O)P(=O)(O)O
+70,3,COc1ccccc1NCP(=O)(O)O
+70,4,COc1ccccc1NCP(=O)(O)O
+70,5,COc1ccccc1NCP(=O)(O)O
+70,6,COc1ccccc1NCP(=O)(O)O
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1ccccc1NCP(=O)(O)O
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)NC1CCC(O)C2(CCCCC2)C1
+70,14,O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12
+70,15,O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc2ccccc12
+70,16,O=C(NC(=S)Nc1ccc(O)cc1)c1ccc(F)cc1
+70,17,O=C(NC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1
+70,18,O=C(NC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1
+70,19,O=C(NC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1
+70,20,O=C(NC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1
+71,0,Cc1cc(-c2ccccc2)c(C)[nH]1
+71,1,Cc1cc(-c2ccccc2)c(C)[nH]1
+71,2,Cc1cc(-c2ccccc2)c(-c2ccccc2)[nH]1
+71,3,Cc1cc(-c2ccccc2)c(-c2ccccc2)[nH]1
+71,4,Cn1cc(-c2ccccc2)cc1-c1ccccc1
+71,5,Cn1ccc(-c2ccc(Cl)cc2)c1
+71,6,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,7,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,8,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,18,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,19,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,20,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+72,0,C=CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+72,1,C=CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+72,2,C=CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+72,3,C=CCOC(=O)c1ccncc1
+72,4,COc1cc(O)c(Cl)cc1O
+72,5,COc1cc(O)c(Cl)cc1O
+72,6,COc1cc(O)c(Cl)cc1O
+72,7,COc1cc(O)c(Cl)cc1O
+72,8,COc1cc(O)c(Cl)cc1O
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Nc1ccccc1Cl)c1ccco1
+72,16,O=C(Nc1ccccc1Cl)c1ccco1
+72,17,O=C(Nc1ccccc1Cl)c1ccco1
+72,18,O=C(Nc1ccccc1Cl)c1ccco1
+72,19,O=C(Nc1ccccc1Cl)c1ccc(Br)o1
+72,20,O=C(Nc1ccccc1Cl)c1ccc(Br)o1
+73,0,CCCNC(=O)c1cnccn1
+73,1,CCCNC(=O)c1cnccn1
+73,2,CCCN(CCC)C1CCCC2(CCCCC2)C1
+73,3,CCCN(CCC)C(=O)NC(C)C
+73,4,CCCN(CCC)C(=O)NC1CCCC2(CCCCC2)C1
+73,5,CCCN(CCC)C(=O)NC1CCCC2(CCCCC2)C1
+73,6,CCCN(CCC)C(=O)NC1CCCC2(CCCCC2)C1
+73,7,CCCN(CCC)C(=O)NC1CCCC2(CCCCC2)C1
+73,8,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,13,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,14,CC(CNC(C)(C)C)OC(=O)NCc1ccccn1
+73,15,CC(CNC(C)(C)C)OC(=O)NCC(F)(F)F
+73,16,CC(CO)NC(=O)NCC(c1cccnc1)N1CCOCC1
+73,17,CC(CO)NC(=O)NCC(c1cccnc1)N1CCOCC1
+73,18,CC(CO)(NC(=O)NC(Cc1ccc(F)cc1)C(=O)O)C1CCCC1
+73,19,CC(CO)(NC(=O)NC(Cc1ccc(F)cc1)C(=O)O)C1CCCC1
+73,20,CC(NC(C)(C)C)C(=O)NC(CO)Cn1ccc(C(F)(F)F)n1
+74,0,CCS(=O)(=O)CC1CCN(C(=O)c2ccc[nH]2)C1
+74,1,CNC(=O)c1sc2ccccc2c1C1CCCO1
+74,2,CN1c2ccccc2CCC1CNC(=O)c1cc2ccccc2s1
+74,3,CN1Cc2ccccc2CC1C(=O)NCc1cccs1
+74,4,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)CC1
+74,5,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)CC1
+74,6,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)CC1
+74,7,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)CC1
+74,8,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,12,CN1CC(C)(C)N(CCCn2c3c(c4ccccc42)CCCC3)C(=O)C1(C)C
+74,13,Cn1c(=O)n(Cc2cccc(C(=O)NC3CCC(N)CC3)c2)c2ccccc21
+74,14,Cn1c(=O)n(C)c2cc(CNCc3cc4ccccc4o3)ccc21
+74,15,Cn1c(=O)n(C)c2cc(CNC(=O)c3cc4cc(-c5ccccc5)ccc4[nH]3)ccc21
+74,16,Cn1c(=O)n(C)c2cc(CNC(=O)c3cc4cc(-c5ccccc5)ccc4[nH]3)ccc21
+74,17,Cn1c(=O)n(C)c2cc(CNC(=O)c3cc4cc(-c5ccccc5)ccc4[nH]3)ccc21
+74,18,Cn1c(=O)n(C)c2cc(CNC(=O)c3cc4cc(-c5ccccc5)ccc4[nH]3)ccc21
+74,19,Cn1c(=O)n(C)c2cc(CNC(=O)c3ccc4nc(N5CCCCC5)sc4c3)ccc21
+74,20,Cn1c(=O)n(C)c2cc(CNC(=O)c3ccc4nc(N5CCCCC5)sc4c3)ccc21
+75,0,COc1c(N)cccc1I
+75,1,CNC=C[N+](=O)[O-]
+75,2,CNC(=O)NC1CCSC1
+75,3,CNC(=O)NC1CCS(=O)(=O)C1
+75,4,CNC(=O)NC1CCS(=O)(=O)C1
+75,5,CNC(=O)NC1CCS(=O)(=O)C1
+75,6,CNC(=O)NC1CCS(=O)(=O)C1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1c([N+](=O)[O-])ccc2ncccc12
+75,14,CN(C)C=C[N+](=O)[O-]
+75,15,CN(C)C=C[N+](=O)[O-]
+75,16,CN(C)C=C[N+](=O)[O-]
+75,17,CN(C)C=C[N+](=O)[O-]
+75,18,CN(C)S(=O)(=O)Nc1cc2c(cc1[N+](=O)[O-])Nc1ccccc1S2
+75,19,CN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1F
+75,20,CS(=O)(=O)NC(=O)Nc1cc2oc3ccccc3c2cc1F
+76,0,Brc1ccc(CCc2ccccc2)cc1
+76,1,Brc1ccc(CCc2ccccc2)cc1
+76,2,Brc1ccc(CC2SCCCS2)cc1
+76,3,C=CC=CC(CC)c1ccccc1
+76,4,[N-]=[N+]=CCCc1ccccc1
+76,5,[N-]=[N+]=CCCc1ccccc1
+76,6,[N-]=[N+]=CCCc1ccccc1
+76,7,[N-]=[N+]=CCCc1ccccc1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCC(c2ccccc2)S1
+76,16,O=C(C=Cc1ccccc1)NCCc1ccccc1
+76,17,N=C1SCC(=S)N1CCCc1ccccc1
+76,18,N=C1SCC(=S)N1CCCc1ccccc1
+76,19,N=C1SCC(=S)N1CCCc1ccccc1
+76,20,N=C1SCC(=S)N1CCCc1ccccc1
+77,0,COc1ccc(CCC(=O)O)cc1OC
+77,1,COc1ccc(CCC(=O)N2CCN(C)CC2)cc1
+77,2,COc1ccc(CCC(=O)N2CCN(C)CC2)cc1OC
+77,3,COc1ccc(CCC(=O)N2CCN(C)CC2)cc1OC
+77,4,COc1ccc(CCC(=O)N2CCN(C)CC2)cc1OC
+77,5,COc1cc(OC)c(OC)cc1CCC(=O)N1CCN(C)CC1
+77,6,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,7,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,8,O=C(NCCc1ccccc1Cl)c1occc1-c1ccccc1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccc(Cl)cc2)o1
+77,16,O=C(NCCc1cccc(Cl)c1)C1CCCN(Cc2ccco2)C1
+77,17,O=C(NCCc1cccc(Cl)c1)C1CCCN(Cc2ccco2)C1
+77,18,O=C(NCCc1cccc(Cl)c1)c1ccc(CSc2nc[nH]n2)o1
+77,19,O=C(NCCc1cccc(Cl)c1)c1ccc(CSc2nc[nH]n2)o1
+77,20,O=C(NCCc1cccc(Cl)c1)c1ccc(CSc2nc[nH]n2)o1
+78,0,CCCCC(=O)NC1CCCCC1C
+78,1,CCCCC(=O)NC1CCCCC1C
+78,2,CCCCC(=O)NC1CCCCC1C
+78,3,CCCCC(=O)NC1CCCCC1C
+78,4,CCCC(C)NC(=O)C1CCCC(=O)C1
+78,5,CC(C)(C)CNC(=O)c1cc(-c2ccccc2)co1
+78,6,CC(C)(C)CNC(=O)c1cc(-c2ccccc2)co1
+78,7,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,16,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1
+78,17,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1
+78,18,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1
+78,19,CC(C)C(N)C(=O)NC1c2cc3c(cc2C(c2ccc(O)c(O)c2)C2COC(=O)C12)OCO3
+78,20,COC(=O)C(C)NC(=O)c1ccc(Oc2ccc(C)cn2)cc1
+79,0,CCCCSCCC(=O)c1ccccc1
+79,1,CCCCS(=O)(=O)CCc1ccccc1
+79,2,Cc1cc(C)cc(CC(=O)O)c1
+79,3,Cc1cc(C)cc(C(=O)C2CCCCC2)c1
+79,4,CCOC(=O)Cc1csc2ccccc12
+79,5,CCOC(=O)C1=C(c2ccccc2)CCC(C2CCCCC2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,13,CC(C)=Cc1c(C(C)C)sc2ccccc12
+79,14,CC(C)=Cc1c(C(=O)O)sc2ccccc12
+79,15,CC(C)=Cc1c(C(=O)O)sc2ccccc12
+79,16,CC(C)SCc1csc(-c2ccccc2)n1
+79,17,COC(=O)c1c(-c2ccccc2)sc2c(C(=O)O)cccc12
+79,18,COC(=O)C1=C(C)OC2=C(C(=O)CCC2)C1c1ccccc1OCc1ccccc1
+79,19,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1-c1ccccc1
+79,20,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1-c1ccccc1
+80,0,COc1ccc(C=CC(=O)c2cccs2)cc1
+80,1,COc1ccc(C=CC(=O)c2cccs2)cc1
+80,2,COc1ccc(C=CC(=O)c2cccs2)cc1
+80,3,COc1ccc(C=CC(=O)c2cccs2)cc1OC
+80,4,COc1ccc(C=CC(=O)c2cccs2)cc1OC
+80,5,COc1ccc(C=CC(=O)c2cccs2)cc1OC
+80,6,COc1ccc(OCCC(=O)Nc2nncs2)cc1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C(=O)C=Cc2ccccc2N(C)C)c1
+80,15,O=C(CCn1cc(-c2cccs2)nn1)C(=O)Nc1ccccc1Cl
+80,16,O=C(CCn1cc(-c2cccs2)nn1)C(=O)Nc1ccccc1Cl
+80,17,O=C(CCn1cc(-c2ccccc2)nn1)C(=O)Nc1ccccc1Cl
+80,18,O=C(NCCc1csc(-c2ccccc2)n1)C(=O)Nc1ccccc1Cl
+80,19,O=C(NCCc1csc(-c2ccccc2)n1)C(=O)Nc1ccccc1Cl
+80,20,O=C(NO)c1ccccc1C(=O)Nc1nnc(COc2ccccc2Cl)s1
+81,0,CCOc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)O)c2ccccc21
+81,1,CCOc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)O)c2ccccc21
+81,2,CCOc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21
+81,3,CCOc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21
+81,4,CCOc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21
+81,5,CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cccc2cccnc12
+81,6,COCCN1CCC(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1
+81,7,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)cc1
+81,19,COc1ccccc1NC(=O)Nc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3cc(NC(C)=O)ccc3n2)cc1
+81,20,COc1ccccc1NC(=O)Nc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3cc(NC(C)=O)ccc3n2)cc1
+82,0,c1ccc(-c2ccccc2-c2cccs2)cc1
+82,1,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,2,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,3,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,4,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,5,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,6,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,7,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,8,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,13,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,14,O=C(c1ccc(O)cc1)c1cccc(-n2cccc2)c1
+82,15,O=C(c1ccc(O)cc1)c1cccc(-n2cccc2)c1
+82,16,O=C(c1ccc(O)cc1)c1cccc(-n2cccc2)c1
+82,17,O=C(c1cccc(-n2cccc2)c1)N1CCN(Cc2ccccc2)CC1
+82,18,O=C(c1cccc(-n2cccc2)c1)N1CCN(Cc2ccccc2)CC1
+82,19,O=C(c1cccc(-n2cccn2)c1)N1CCN(Cc2ccccc2)CC1
+82,20,O=C(c1cccc(-n2cccn2)c1)N1CCN(Cc2ccccc2)CC1
+83,0,CCCCCn1sc(=O)c2cccnc21
+83,1,CCCCCn1sc(=O)c2cccnc21
+83,2,CCCc1nnc(NC(=O)c2cccnc2)s1
+83,3,CCCc1nnc(NC(=O)c2cccnc2)s1
+83,4,CCCc1nnc(NC(=O)c2cccnc2)s1
+83,5,CCCc1nnc(NC(=O)C2CCC2)s1
+83,6,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,7,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,8,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,CC(C)Cn1nnc(C(=O)N2CCC(C)(C)C2)n1
+83,13,CC(C)Cn1nnc(C(=O)N(C)C2CCCCC2)n1
+83,14,CC(C)Cn1nnc(C(=O)N(C)C2CCCCC2)n1
+83,15,CC(C)Cn1nnc(C(=O)N(C)C2CCCCC2)n1
+83,16,CC(C)NC(=O)c1nc(Cl)c(N)nc1N
+83,17,CC(C)NC(=O)c1nc(Cl)c(NC(C)C)nc1N
+83,18,CC(C)NC(=O)c1nc(Cl)c(NC(C)(C)C)nc1N
+83,19,CC(C)n1nnc(C(=O)NC2CC2c2ccccn2)n1
+83,20,CNC(=O)C(C)Nc1nc2ccccc2nc1-c1ccc(Cl)o1
+84,0,CCNC(=O)OCc1c(C)c(C)c(C)c(C)c1C
+84,1,CCNC(=O)OCc1c(C)c(C)c(C)c(C)c1C
+84,2,CCNC(=O)OCc1c(C)c(C)c(C)c(C)c1C
+84,3,CCNC(=O)OCc1c(C)c(C)c(C)c(C)c1C
+84,4,CCNC(=O)OCc1c(C)ccc(Cl)c1C
+84,5,CCSC(=O)NCc1cccc(Cl)c1
+84,6,CCS(=O)(=O)NCc1cccc(Cl)c1
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1-c1nnc(-c2ccc(Cl)cc2)o1
+84,14,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3ccc(Cl)cc3)o2)c1
+84,15,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3ccc(Cl)cc3)o2)c1
+84,16,CC(O)(OCc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2Cl)o1
+84,17,CC(O)(OCc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2Cl)o1
+84,18,CC(O)(Oc1cccc(Cl)c1Cl)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
+84,19,CC(O)(Oc1cccc(Cl)c1Cl)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
+84,20,CC(O)(Oc1cccc(Cl)c1Cl)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
+85,0,COc1ccc(C2C3=C(COC3=O)Nc3cc(OC)ccc32)cc1
+85,1,COc1ccc(C2C3=C(COC3=O)Nc3cc(OC)ccc32)cc1
+85,2,COc1ccc(C2C3=C(COC3=O)Nc3cc(OC)c(OC)cc32)cc1
+85,3,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1
+85,4,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1
+85,5,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1
+85,6,COc1ccc(C2CCN(N=O)c3[nH]nc(O)c32)cc1OC
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,9,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCc2cc(Br)ccc21
+85,17,O=C(O)c1cn(Nc2ccc(Cl)c(Cl)c2)c(=O)c2c(O)cc(O)cc12
+85,18,O=C(O)c1cn(Nc2ccc3nc(Cl)cc(O)c3c2)c(=O)c2cc(Cl)c(Cl)cc12
+85,19,O=C(O)c1cn(Nc2ccc3nc(Cl)cc(OCc4ccccc4)c3c2)c(=O)c2cc(Cl)c(Cl)cc12
+85,20,O=C(O)c1cn(Nc2ccc3nc(Cl)cc(OCc4ccccc4)c3c2)c(=O)c2cc(Cl)c(Cl)cc12
+86,0,CCSc1ccccc1C(=O)C1=CCCC1
+86,1,CCSc1ccccc1C(=O)C1=CCCC1
+86,2,CCSc1ccccc1C(=O)C1=CCCC1
+86,3,CCSc1ccccc1C(=O)C1=Cc2ccccc2C1
+86,4,CCSc1ccccc1C(=O)c1c(O)c2ccccc2[nH]c1=O
+86,5,CCSc1cc2c(cc1C(=O)c1ccc(OC)cc1)CCC2
+86,6,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,7,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,8,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccc(C2c3ccccc3CN2S(=O)(=O)c2ccccc2OC)cc1
+86,14,CN1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2C(C(=O)O)C1
+86,15,CN1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2C(C(=O)O)C1
+86,16,Cn1c(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c2cc(C(=O)O)ccc21
+86,17,CN1C(=O)c2cc(OCc3ccc(C(F)(F)F)cc3)ccc2CC1(C)C
+86,18,CN1C(=O)c2cc(OCc3ccc(C(F)(F)F)cc3)ccc2CC1(C)C
+86,19,CN1CCN(C(=O)c2ccc(-c3ccc(Oc4ccc(F)cc4)cc3)c3c2CCC3)CC1
+86,20,Cn1c(=O)oc2cc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)cc21
+87,0,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,1,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,2,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,3,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,4,C=CCN=C(S)NNC(=O)Cc1ccccc1
+87,5,C=CCN(CC=C)C(=O)C(c1ccccc1)c1ccccc1
+87,6,COc1ccccc1C=NNC(=S)NCc1ccccc1
+87,7,COc1ccccc1C=NNC(=S)NCc1ccccc1
+87,8,COc1cc2ccccc2cc1C=NNC(=S)NCc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,O=C(NN=CC=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
+87,13,O=C(NN=CC=Cc1ccccc1)c1ccc(N(CCCl)CCCl)cc1
+87,14,O=C(NN=CC=Cc1ccccc1)c1ccc(N=NNc2ccccc2)cc1
+87,15,O=C(NN=CC=Cc1ccccc1)c1ccc(N=NNc2ccccc2)cc1
+87,16,O=C(NN=CC=Cc1ccccc1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
+87,17,O=C(NN=CC=Cc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=S)Nc2ccccc2)cc1
+87,18,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1
+87,19,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=CC=Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
+87,20,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=CC=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1
+88,0,COc1ccccc1CN1C(=O)C(CCC(=O)O)(Cc2ccccc2)C2(CNC(C(=O)O)C(C(=O)O)C2)C1C(=O)O
+88,1,COc1ccccc1CN1C(=O)C(Cc2ccccc2C(F)(F)F)(C(=O)O)C2(CNC(C(=O)O)C(C(=O)O)C2)C1C(=O)O
+88,2,COc1ccccc1CN1C(=O)C2CC=CC2C1C(=O)NCc1ccccc1C(F)(F)F
+88,3,COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NCc1cccc(C(F)(F)F)c1
+88,4,COc1ccccc1CN1C(=O)CC(Cc2cccc(C(=N)N)c2)(C(=O)NC2CCCCC2C)C1=O
+88,5,COc1ccccc1CN1C(=O)CC(Cc2cc(OC)c(OC)c(OC)c2)(c2cccc(C(=O)O)c2)C1=O
+88,6,COc1cccc(CC2(c3cccc(C(=O)NCc4ccco4)c3)CC(=O)N(Cc3ccccc3OC)C2=O)c1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,13,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(=O)O)ccc3o2)c1
+88,14,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(=O)O)ccc3o2)c1
+88,15,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(=O)O)ccc3o2)c1
+88,16,O=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccc(Oc3ccc(-c4nnc(C(F)(F)F)o4)cc3)cc2)c2cc(Cl)ccc2c1=O
+88,17,O=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccc(Oc3ccc(-c4nnc(C(F)(F)F)o4)cc3)cc2)c2cc(Cl)ccc2c1=O
+88,18,O=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccc(Oc3ccc(-c4nnc(C(F)(F)F)o4)cc3)cc2)c2cc(Cl)ccc2c1=O
+88,19,O=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccc(Oc3ccc(-c4nnc(C(F)(F)F)o4)cc3)cc2)c2cc(Cl)ccc2c1=O
+88,20,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc2nc(-c3ccc(N4CCN(Cc5cccc(-c6ccc(Br)cc6)c5)CC4)cc3)oc2c1
+89,0,O=CN(O)Cc1ccccc1
+89,1,O=C(NN=Cc1ccccc1F)C(F)(F)F
+89,2,O=C(NN=Cc1ccccc1F)C(F)(F)F
+89,3,O=C(NN=Cc1ccccc1F)C(F)(F)F
+89,4,O=C(NN=Cc1ccccc1F)C(F)(F)F
+89,5,O=C(NN=Cc1ccccc1F)C(c1ccccc1)c1ccccc1
+89,6,O=C1NC(=S)NC1=Cc1ccccc1F
+89,7,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(O)c1O
+89,8,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(O)c1O
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,13,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,14,O=c1[nH]c2ccccc2n1CC(O)c1ccc(Cl)cc1
+89,15,O=c1[nH]c2ccccc2n1CC(O)c1ccc(Cl)cc1
+89,16,O=C1N(CC(O)c2ccc(Cl)cc2)CCN1c1cccc(F)c1
+89,17,O=C1N(CC(O)c2ccc(Cl)cc2)CCN1c1cccc(F)c1
+89,18,O=C1N(CC(O)c2ccc(Cl)cc2)CCN1c1cccc(F)c1
+89,19,O=C1N(CC(O)c2ccc(Cl)cc2Cl)CCN1c1ccccc1
+89,20,CS(=O)(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)CC1
+90,0,CCOc1ccc2cc(O)ccc2c1
+90,1,CCOc1ccc2cc(O)ccc2c1
+90,2,CCOc1ccc2cc(O)ccc2c1
+90,3,CCOc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,4,CCOc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,5,CCOc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,6,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,7,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,8,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,9,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)C2)cc1
+90,14,COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
+90,15,COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)c2ccccn2)cc1
+90,16,COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)c2ccccn2)cc1
+90,17,COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C(C)C)cc1
+90,18,COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C(C)C)cc1
+90,19,COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C(C)C)cc1
+90,20,O=C(NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(C(F)(F)F)cc1
+91,0,O=C1C(C(=O)c2ccc(C(F)(F)F)c3ccccc23)=C(O)c2ccccc21
+91,1,O=C1C(C(=O)c2ccc(C(F)(F)F)c3ccccc23)=C(O)c2ccccc21
+91,2,O=C1C(C(=O)c2ccc(C(F)(F)F)c3ccccc23)=C(O)c2ccccc21
+91,3,O=C1C(C(=O)c2ccc(C(F)(F)F)c3ccccc23)=C(O)c2cc(F)c(F)cc21
+91,4,O=C(C1CSC(C(O)C(F)(F)F)C1)N1CCCC1CO
+91,5,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,6,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,7,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,8,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)CC1OC(O)C(O)C(O)C1O
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,12,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,13,O=P(O)(O)C(F)(F)c1ccc(COC2C(C#Cc3ccc(O)c(F)c3)OCC(O)(C(O)C(O)CO)C2O)cc1
+91,14,O=P(O)(O)C(F)(F)c1ccc(COC2C(C#Cc3ccc(O)c(O)c3)OCC(O)(C(O)C(O)CO)C2O)cc1
+91,15,O=P(O)(O)C(F)(F)c1ccc(COC2C(C#Cc3ccc(O)c(O)c3)OCC(O)(C(O)C(O)CO)C2O)cc1
+91,16,O=P(O)(O)C(F)(F)c1ccc(COC2C(C#Cc3ccc(O)c(O)c3)OCC(O)(C(O)C(O)CO)C2O)cc1
+91,17,O=P(O)(O)C(F)(F)c1ccc(COC2C(C#Cc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)OCC(O)(C(O)CO)C2O)cc1
+91,18,O=P(O)(O)C(F)(F)c1ccc(COC2C(O)c3cc(O)c(O)cc3OC2c2ccc(O)c(O)c2)cc1
+91,19,O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCC(O)COc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
+91,20,O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCC(O)COc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
+92,0,CCCC(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NC(C)=O
+92,1,CCCC(Nc1nc(-c2cccs2)nc2c(C(F)(F)F)cccc12)c1ccccc1
+92,2,CCCC(Nc1nc(-c2cccs2)nc2c(C(F)(F)F)cccc12)c1ccccc1
+92,3,CCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cc(C)cs1
+92,4,CCC(Cn1c(-c2ccccc2C)n[nH]c1=O)NC(=O)c1ccccc1
+92,5,CCC(Cn1c(-c2ccccc2C)n[nH]c1=O)NC(=O)c1ccccc1
+92,6,CCC(Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S)N1C(=O)c2ccccc2C1=O
+92,7,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)C
+92,8,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)C
+92,9,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)C
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,12,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,13,CC(=O)Nc1ncc(-c2ccc3ncnc(NC(c4cccc(C(F)(F)F)c4)C(C)C)c3c2)s1
+92,14,CC(=O)Nc1ncc(-c2ccc3ncnc(NC(c4cccc(C(F)(F)F)c4)C(C)C)c3c2)s1
+92,15,CC(=O)Nc1ncc(-c2ccc3ncnc(NC(c4cccc(C(F)(F)F)c4)C(C)C)c3c2)s1
+92,16,CC(=O)Nc1nc(-c2ccccc2)c(-c2ccc3ncnc(NC(c4cccc(F)c4)C(C)C)c3c2)s1
+92,17,CC(C)c1nn(-c2cccc(C(=O)Nc3ccc(CN4CCOCC4)cc3)c2)c(=O)n1-c1ccccc1
+92,18,CC(C)c1nn(-c2cccc(C(=O)Nc3ccc(CN4CCOCC4)cc3)c2)c(=O)n1-c1ccccc1
+92,19,CC(C)c1nn(-c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)c(=O)n1Cc1ccc(Cl)cc1
+92,20,CC(C)c1nn(-c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)c(=O)n1Cc1ccc(Cl)cc1
+93,0,c1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)nc1
+93,1,c1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)nc1
+93,2,c1ccc2nc(N3CCCCC3)c(NCCCN3CCCC3)nc2c1
+93,3,c1ccc2nc(N3CCCCC3)c(NCCCN3CCCC3)nc2c1
+93,4,c1ccc2nc(N3CCCCC3)c(NCCCN3CCCC3)nc2c1
+93,5,c1ccc2c(NCCCn3ccnc3)nc(N3CCCC3)nc2c1
+93,6,c1ccc2c(NCCCn3ccnc3)nc(N3CCCC3)nc2c1
+93,7,Fc1ccc(-n2c(CCN3CCCC3)cn3c4ccccc4nc23)cc1
+93,8,O=c1[nH]c(N2CCCC2)nc(CNCc2ccccn2)c1Cc1ccccc1
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCn1cccn1)CC2
+93,13,O=C1C2=C(c3ccccc3CC2c2ccccc2)S(=O)(=O)N1CCN1CCN(c2ncccn2)CC1
+93,14,O=c1nc(NCC2CCCN2Cc2ccccc2)c(-c2cccc(Cl)c2)nn1CC(F)(F)F
+93,15,O=c1nc(NCC2CCCN2Cc2ccccc2)c(-c2cccc(Cl)c2)nn1CC(F)(F)F
+93,16,O=c1nc(NCC2CCCN2Cc2ccccc2)c(-c2cccc(Cl)c2)nn1CC(F)(F)F
+93,17,O=c1nc(NCC2CCCN2Cc2ccccc2)c(-c2cccc(Cl)c2)nn1CC(F)(F)F
+93,18,O=c1nc(NCC2CCCN2Cc2ccccc2)c(-c2ccc(Cl)cc2)nn1CC(F)(F)F
+93,19,O=c1nc(NCC2CCCN2Cc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)nn1CC(F)(F)F
+93,20,CN1C(=O)C(C(=O)NCCN2CCOCC2)C(c2ccc(Cl)cc2)N=C1NC(Cc1c[nH]c2ccccc12)C(=O)O
+94,0,N#Cc1cccc(OCC(=O)O)c1
+94,1,N#Cc1cccc(OCC(=O)O)c1
+94,2,N#Cc1cccc(OCC(=O)O)c1
+94,3,N#Cc1cccc(OCC(=O)O)c1
+94,4,N#Cc1cccc(NC(=O)c2ccco2)c1
+94,5,N#Cc1cccc(NC(=O)c2ccco2)c1
+94,6,N#Cc1cccc(NC(=O)c2ccco2)c1
+94,7,O=C(COc1ccc(F)cc1)NC1CCCCC1
+94,8,O=C(COc1ccc(F)cc1)NC1CCCCC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCCCC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,12,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,13,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,14,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,15,O=C(COc1ccc(F)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
+94,16,O=C(COc1ccc(F)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
+94,17,O=C(COc1ccc(F)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
+94,18,O=C(COc1ccc(F)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
+94,19,O=C(COc1ccc(F)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
+94,20,O=C(NCc1ccco1)c1ccc2oc(N3CCOCC3)nc2c1
+95,0,Cc1ccc(CNC(=O)c2ccncc2)cc1
+95,1,Cc1ccc(CNC(=O)c2ccccn2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f0cddd6d613c093501c95541777dc5050a4b341c
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_6.csv
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+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+18,9,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2CCCC2)c(F)c1
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+23,8,CS(=O)(=O)N(Cc1ccon1)Cc1ccccc1C(F)(F)F
+23,9,CS(=O)(=O)c1c(O)c(O)c(C(=O)O)c(Cc2ccccc2)c1O
+23,10,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,11,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,12,O=C(O)C(SCc1ccccc1)C(O)(c1ccccc1)c1cccnc1
+23,13,O=C(O)C1(O)CC(O)C2(CCCCN2)NC1Cc1ccccc1
+23,14,O=C(O)C(O)C(Cc1ccccc1)C(=O)O
+23,15,O=C(O)C(O)(Cc1ccccc1C(F)(F)F)c1cccs1
+23,16,O=C(O)c1ccccc1CC(O)(C(=O)O)c1c[nH]cn1
+23,17,O=C(O)C(O)(Cc1ccccc1C#Cc1ccccc1)C(=O)O
+23,18,O=C(O)C(O)(Cc1ccccc1C#Cc1ccccc1)C(=O)O
+23,19,O=C(CCS)OC(Cc1ccccc1)C(=O)O
+23,20,O=C(CCS)OC(Cc1ccccc1)C(=O)O
+24,0,CSC1=NN(C(=O)c2ccccc2Cl)C(c2cccnc2)S1
+24,1,CSC1=NN(C(=O)c2ccccc2Cl)C(c2cccnc2)S1
+24,2,CSC1=NN(C(=O)c2ccccc2Cl)C(c2ccccn2)S1
+24,3,CSC1=NN(C(=O)c2ccccc2Cl)C(c2ccccn2)S1
+24,4,CN1CCN(C(=O)c2ccc(-c3c(Cl)cccc3Cl)o2)CC1
+24,5,CN1CCN(C(=O)c2ccc(-c3c(F)cccc3Cl)o2)CC1
+24,6,CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
+24,7,CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
+24,8,CN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1
+24,9,CN1CCN(C(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)CC1
+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+24,11,CN1CC(=O)N(Cc2ccccc2F)C(C(=O)OCc2ccccc2Cl)C1
+24,12,CNC(=O)c1cc(-c2ccccc2C(F)(F)F)oc1C
+24,13,CNC(=O)c1cc(-c2ccccc2C(F)(F)F)oc1C
+24,14,CNC(=O)c1ccc(CSc2ccccc2C(F)(F)F)o1
+24,15,COC(=O)C1=C(C(=O)OCc2ccccc2C)OCCO1
+24,16,COC(=O)C1C2=Cc3c(OC)cccc3C2(C(=O)OC)C(C(=O)OC)C1c1ccccc1Cl
+24,17,COC(=O)CSC(CC(=O)c1ccccc1F)c1cccc(Br)c1
+24,18,COC(=O)CSCC(=O)c1ccc2c(c1)OCO2
+24,19,COC(=O)CSCC(=O)c1ccccc1-c1nc2ccccc2o1
+24,20,COC(=O)CSCC(=O)c1ccccc1-c1nc2ccccc2o1
+25,0,O=C(Nc1ccc(-n2cccn2)cc1)c1cc2ccccc2cc1Cl
+25,1,COc1ccc(Cl)cc1NC(=O)Nc1cccc2cccnc12
+25,2,COc1ccc(Cl)cc1NC(=O)Nc1cccc2cccnc12
+25,3,COc1ccc(C(=O)Nc2c(O)n(C)n(-c3ccccc3)c2=O)cc1Cl
+25,4,COc1ccc(C(=O)Nc2c(O)n(C)n(-c3ccccc3)c2=O)cc1Cl
+25,5,COc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1
+25,6,COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1Cl
+25,7,CC(C)Cn1nc2c(c1NC(=O)c1ccco1)CS(=O)(=O)C2
+25,8,CC(C)Cn1nc2c(c1NC(=O)c1ccco1)CS(=O)(=O)C2
+25,9,CC(C)Cn1c(=O)c(Oc2ccccn2)cc2cccc(Cl)c21
+25,10,CC(C)Cn1c(=O)c(Oc2ccccn2)cc2cccc(Cl)c21
+25,11,CC(C)CNC(=O)c1cnc2ccccc2c1O
+25,12,CC(C)COc1nc(N)c2ncc(=O)[nH]c2n1
+25,13,CC(C)(C)c1ccc(NC(=O)c2cncc(Br)c2)cc1
+25,14,CC(C)(C)c1ccc(NC(=O)COc2cnc3ccccc3c2)cc1
+25,15,CC(C)(C)c1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
+25,16,CC(C)(C)c1ccc(NC(=O)COc2cccc3cccnc23)cc1
+25,17,CC(C)(C)c1c(NC(=O)COc2cccc3cccnc23)ccc(F)c1Cl
+25,18,CC(C)(C)c1ccccc1OCC(=O)Nc1cccc(Cl)n1
+25,19,CC(C)(C)CC(=O)Nc1cccc2nc(O)ccc12
+25,20,CCCCCC(=O)OCCn1ccc2c(Cl)cccc21
+26,0,COCCC(O)(c1cccs1)C(F)(F)F
+26,1,CC(C)(C)COC1CCS(=O)(=O)C1
+26,2,CCOC(=O)Cc1nonc1O
+26,3,CCOC(=O)Cc1nonc1C
+26,4,CCCCCC(O)(c1cccs1)C(F)(F)F
+26,5,CCCCCCOC(=O)c1cccs1
+26,6,CCCCCCOC(=O)C1Cc2ccccc2S1
+26,7,CCCCCCCOC(=O)c1cccs1
+26,8,CCCCCCCOC(=O)c1ccco1
+26,9,CCCCCCCOC(=O)C1CCC(O)S1
+26,10,CCCCCCCCOS(C)(=O)=O
+26,11,CCCCCCCCOC(=O)c1ccco1
+26,12,CCCCCCCCOC(=O)Cc1cccs1
+26,13,CCCCCCCCCCS(=O)(=O)O
+26,14,CCCCCCCCCCS(=O)(=O)O
+26,15,CCCCCCCCCCCC(=O)OCC
+26,16,CCCCCCCCCCCC#CC(O)COC
+26,17,CCCCCCCCCCCCC#CC(O)C(O)C(C)O
+26,18,CCCCCCCCCCCCCC(=O)OCC(O)CO
+26,19,CCCCCCCCCCCCCCCC(=O)OCC(O)CO
+26,20,CCCCCCCCCCCCCCCC(=O)OCC(O)CO
+27,0,COc1ccc(-c2nc(N3CCOCC3C)nc3c2cnn3-c2ccccc2)cc1
+27,1,COc1ccc(-c2nc(N3CCC(C(N)=O)CC3)ncc2C#N)cc1
+27,2,COc1ccc(-c2nc(N3CCC(C(N)=O)CC3)ncc2C#N)cc1
+27,3,COc1ccc(-c2nc(N3CCC(C(N)=O)CC3)ncc2C#N)cc1
+27,4,COc1ccc(-c2cnc(N(C)Cc3ccc(Cl)cc3)c(C#N)c2)cc1
+27,5,COc1ccc(-c2cc(N3CCC(C(N)=O)CC3)nc(-c3ccc(Cl)cc3)n2)cc1
+27,6,COc1cccc(-c2cncc(-c3cnc(N)nc3N)c2)c1
+27,7,COc1cccc(-c2nc3c(cc2-c2ccnc(N(C)C)n2)c(C)nn3-c2ccccc2)c1
+27,8,COc1cccc(Cc2cc(N3CCC(C)(C)CC3)nc(N)n2)c1
+27,9,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,10,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,11,CCCCc1noc(-c2ccc(N(C)Cc3ccncc3)cc2F)n1
+27,12,CCCCc1noc(-c2ccc(C(=O)N(C)C)c(OC)c2)n1
+27,13,CCCCc1noc(-c2ccc(C(=O)N(C)Cc3ccccn3)cc2)n1
+27,14,CCCCCc1noc(-c2ccc(N(C)C)c(C(F)(F)F)c2)n1
+27,15,CCCCCc1noc(-c2ccc(C(=O)N(C)C)cc2)n1
+27,16,CCCCCc1noc(-c2ccc(C(=O)N(C)C)cc2)n1
+27,17,CCCCCCc1noc(-c2ccc(C(=O)N(C)C)cc2)n1
+27,18,CCCCCCCc1noc(-c2ccc(C(=O)OC)cc2Cl)n1
+27,19,CCCCCCCCC1CC1c1nccc(-c2ccc(OC)cc2)n1
+27,20,CCCCCCCCC1CC1c1ccc(C(=O)O)cn1
+28,0,COC(NS(=O)(=O)c1ccccc1N(C)C)C(Br)(Br)Br
+28,1,COC(=O)N=Nc1c(Oc2ccccc2)[nH]n(-c2ccccc2)c1=O
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+34,19,CN(C)C(=O)CCCCCCC(=O)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
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+35,0,O=S(=O)(c1ccc2nc(NCCn3ccnc3)sc2c1)N1CCc2ccccc21
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+39,9,C=CCNc1ccc(OC(C)(C)C)cc1
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+43,2,O=C(Nc1ccccc1)N1CCCNCC1
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+43,4,O=C(Nc1ccccc1)N1CCCNCC1
+43,5,O=C(Nc1ccccc1)N1CCCNCC1
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+43,7,O=C(Nc1ccccc1)N1CCCNCC1
+43,8,O=C(Nc1ccccc1)N1CCCC1
+43,9,O=C(Nc1ccccc1)N1CCCC1
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+43,11,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
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+44,4,O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+45,5,CN(C)CCCn1ccc2c(NCC(O)CO)n[nH]c2c1=O
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+47,6,CN(CCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,7,CN(CCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,8,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,9,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,NC(CC(=O)O)C(=O)CCCc1ccccc1F
+47,12,NC(CCC(=O)O)C(=O)NCCc1ccccc1C(F)(F)F
+47,13,NC(CCC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,14,NC(=O)CCCC(Cc1ccccc1)SCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
+47,15,NC(=O)CCCCC(CC(=O)O)c1ccccc1F
+47,16,CC(CCCC(C)(C)O)CCCC(C)(C)O
+47,17,CC(C)CC(C)(CCCCC(=O)C(F)(F)F)c1c(S(C)(=O)=O)cc(C#N)c(F)c1Cl
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+47,19,CC(CCCC(C)(C)O)CCCC(C)(C)Sc1ccccc1[N+](=O)[O-]
+47,20,CC(CCCC(C)(C)O)CCCC(C)(C)Sc1ccccc1C(F)(F)F
+48,0,Oc1ccc(C(=S)N2CCOCC2)cc1
+48,1,OCC(c1ccccc1)N1CCOCC1
+48,2,OCC(c1ccccc1)N1CCOCC1
+48,3,OCC(c1ccccc1)C(Cl)(Cl)Cl
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+48,5,OCC(c1ccccc1)c1ccc(Cl)cc1
+48,6,OCCC(c1ccccc1)N1CCOCC1
+48,7,OCCC(c1ccccc1)c1ccccc1
+48,8,OCCC(c1ccccc1)c1ccccc1
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,O=P(O)(O)C(CCCO)c1ccccc1
+48,12,O=P(O)(O)C(CCCO)c1ccccc1
+48,13,OCCCC(c1ccccc1)c1ccc(F)cc1
+48,14,CCCCCCC(C)C
+48,15,CCCCCCC(C)C
+48,16,CCCCCCCC(P(=O)(O)O)P(=O)(O)O
+48,17,CCCCCCCC(P(=O)(O)O)P(=O)(O)O
+48,18,CCCCCCCCP(=O)(O)O
+48,19,CCCCCCCCC(P(=O)(O)O)P(=O)(O)O
+48,20,CCCCCCCCCP(=O)(O)O
+49,0,CN(C)C=Nc1ccc(Nc2nc(Nc3ccc(CNCCO)cc3)ncc2Cl)cc1
+49,1,CN(C)C=Nc1ccc(Nc2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2Cl)cc1
+49,2,CN(C)C=Nc1ccc(Nc2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2Cl)cc1
+49,3,CN(C)C=Nc1ccc(Nc2nc(NCCCN3CCCC3)ncc2-c2nc(-c3ccc(Cl)cc3)cs2)cc1
+49,4,CN(C)C=Nc1ccc(Nc2nccc(-c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)s3)n2)cc1
+49,5,CN(C)C=NCc1ncc(-c2ccnc(Nc3ccc(N=CN(C)C)cc3)n2)s1
+49,6,CN(C)C=Nc1ccc(Nc2nccc(-c3cnc(CN=CNc4ccc(O)cc4)s3)n2)cc1
+49,7,CN(C)C=NCCNc1cc(Nc2ccc(CCN(C)C)cc2)n2ncc(C#N)c2n1
+49,8,CN(C)C=NCCNc1cc(NCCc2ccc(O)cc2)n2ncc(-c3ccc(Cl)cc3)c2n1
+49,9,CC(N)C(=O)NCCNCc1ccc(OCCNc2c3ccccc3nc3c(OCCCN(C)C)cccc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(O)C(N)CNCC=Cc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,12,CC(O)C(CNCC=Cc1ccc(Cl)cc1)NCCNc1cc(OCCNc2ccnc3cc(Cl)ccc23)cc2cccnc12
+49,13,CC(O)C(C)NCC=CCNCCNCc1ccc2cc(OCCCCCCCCCCCCCn3ccc(=O)[nH]c3=O)ccc2c1
+49,14,CC(C)N(CCO)CCCNCCCNc1cc(OCCCCNc2ccnc3cc(Cl)ccc23)cc2cccnc12
+49,15,CC(C)(N)C(=O)NCCOCCOCCNCCCNCc1ccc2cc(OCCCCCCN)ccc2c1
+49,16,CC(C)(N)C(=O)NCCOCCOCCCCCCNCCCNCCCNC(=O)Cc1ccc(O)c(O)c1
+49,17,CC(C)(N)C(=O)NCCOCCOCCCCCCNCCCNCCCNC(=O)Cc1ccc(Oc2ccccc2)cc1
+49,18,CC(C)(O)CCN=Cc1ccc(CNCCCNc2cc(OCCCCCCCCN)cc3cccnc23)cc1
+49,19,CC(C)(O)CCNCCCCNCCCNc1cc(OCCCCCCN)c(OCCCCCCCCN)c2ccccc12
+49,20,CC(C)(O)CCNCCCCNCCCNCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCN
+50,0,CC1(C)NN=CC1=C(Nc1cccnc1)N1CCCC(Nc2cccnc2)(C2(N3CCOCC3)CC2)C1
+50,1,CC1(C)NN=CC1=C(Nc1cccnc1)N1CC(NC(=S)Nc2cccnc2)CC(Nc2cccnc2)C1
+50,2,CNc1nc(NC(C)=O)nc(N)c1Cl
+50,3,CNc1nc(NC(C)=O)nc(N)c1Cl
+50,4,CNc1nc(NC(C)=O)nc(N)c1Cl
+50,5,CNc1nc(NC(C)=O)nc(Cl)c1N
+50,6,CNc1nc(NC(C)C)nc(Cl)c1N
+50,7,CNc1nc(NC(C)C)nc(Cl)c1N
+50,8,CNCC1(O)CCC(N)C1N
+50,9,CNCC1(O)CCC(N)C1(C)Cl
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC(O)CN1CCOCC1
+50,12,CNCC(O)CN1CCOCC1
+50,13,CNCCNC(=O)c1coc2c1CCCC2
+50,14,COc1c(CNC(C)(C)C)ccc2c1OCO2
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+69,2,CN1CCOC(Nc2nc(Nc3nnc(N)s3)nc3ccc(Cl)cc23)C1
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+69,5,CN(C)CN1N=C(c2ccc(Nc3n[nH]c(=S)o3)cc2)CC1c1ccccc1
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+69,7,CN(C)CCn1nc(Nc2nc3ccc(Cl)cc3s2)c2cnc(Nc3ccccc3)nc21
+69,8,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)c1=O
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+72,1,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,2,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,3,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,4,O=C(Nc1ccccc1Cl)Oc1ccccc1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(O)c1ccccc1Br
+72,13,COc1cc(O)c(C)cc1O
+72,14,COc1c(C)cccc1O
+72,15,COc1c(C)cccc1O
+72,16,COCC(=O)Oc1c(Cl)cccc1Cl
+72,17,COCC(=O)Oc1c(Cl)cccc1Cl
+72,18,COCC(=O)Oc1c(Cl)cccc1Cl
+72,19,C=CCOC(=O)c1ccccc1Cl
+72,20,C=CCOC(=O)c1ccccc1Cl
+73,0,CC(Nc1cnccn1)C(NC(=O)Nc1cccnc1)c1ccccc1
+73,1,CC(Nc1cnccn1)C(NC(=O)OC(C)(C)C)c1cccnc1
+73,2,CC(Nc1cnccn1)C(NC(=O)OC(C)(C)C)c1cccnc1
+73,3,CC(Nc1cnccn1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1F
+73,4,CC(Nc1cnccn1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1F
+73,5,CC(CNC(N)=O)NC(=O)c1cnccn1
+73,6,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,7,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,8,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,9,CC(C)NCC(C)NC(=O)NC1CCCCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,12,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,13,CCC(CO)NC(=O)NCC(C)(C)C
+73,14,CCCN(CCC)C(=O)NCC1(O)CCCC1
+73,15,CCCN(CCC)C(=O)CN(C)C1CCCCC1
+73,16,CCCN(CCC)C(=O)CN(C)Cc1ccco1
+73,17,CCCN(CCC)CC(O)COC(C)(C)C
+73,18,CCCN(CCC)CC(O)COC(C)(C)C
+73,19,CCCCN(CCCC)C(=O)NC(C)C1CCC1
+73,20,CCCCN(CCCC)C(=O)NC(C)C1CCC1
+74,0,CN1CCN(c2nc(Nc3ccccc3)nc3ccc(-c4ccsc4)cc23)CC1
+74,1,CN1CCN(c2nc(Nc3ccccc3)nc3ccc(-c4ccsc4)cc23)CC1
+74,2,CN1CCN(c2nc(Nc3cccc(C(=O)O)c3)nc3ccccc23)CC1
+74,3,CN1CCN(c2nc(-c3cccs3)nc3ccc(NC(=O)c4ccccc4)cc23)CC1
+74,4,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)c4c(c3c2N)CCCC4)CC1
+74,5,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,6,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,7,CN1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1
+74,8,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+74,9,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,15,CN1CCN(CCCC(=O)Nc2cccc3c2oc2ccccc23)CC1
+74,16,CN1CCN(CCCC(=O)Nc2cccc3c2oc2ccccc23)CC1
+74,17,CN1CCN(CCCC(=O)Nc2cccc3c2oc2ccccc23)CC1
+74,18,CN(C)CCN1C(=O)C(CC(=O)NC2CCCc3ccccc32)Sc2ccccc21
+74,19,CC(N)CCC(=O)NN=Cc1c[nH]c2cccc(Br)c12
+74,20,CC(N)CCC(=O)NN=Cc1c[nH]c2cccc(Br)c12
+75,0,N=C(N)NS(=O)(=O)c1c(N)c(F)cc(F)c1F
+75,1,N=C(N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
+75,2,N=C(N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
+75,3,CN1CCN(C(=O)Nc2ccccc2F)CC1
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)OC1CSSC1
+75,13,CNC(=O)OCc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)OCc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)OCc1ccccc1[N+](=O)[O-]
+75,16,CNC(=O)OCc1ccccc1[N+](=O)[O-]
+75,17,COC(=O)NCc1ccccc1[N+](=O)[O-]
+75,18,COC(=O)NCc1ccccc1[N+](=O)[O-]
+75,19,COC(=O)C=Cc1ccccc1[N+](=O)[O-]
+75,20,COC(=O)C=Cc1ccccc1[N+](=O)[O-]
+76,0,N=c1scc(-c2ccccc2)s1
+76,1,N=c1scc(-c2ccccc2)s1
+76,2,N=C1SCCC(c2ccccc2)S1
+76,3,N=C1SCCC(c2ccccc2)S1
+76,4,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,5,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,6,O=c1[nH]c(=S)[nH]cc1Cc1ccccc1
+76,7,O=C1CC(Cc2ccccc2)=C1Nc1ccccc1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,14,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,15,C=C(C)C=CCC(C)C1SCCCS1
+76,16,C=C(C)C=CCC(C)CCCC(C)C
+76,17,C=C(C)C=CCC(C)CCCC(C)C
+76,18,C=C(C)C=CCC(C)CCCC(C)C
+76,19,C=C(C)CCCCC1SCCCS1
+76,20,C=CC(C)CCCCCCCC(C)=[NH2+]
+77,0,O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cl)s1
+77,1,O=C(NCc1ccccc1Cl)c1cnc(-c2ccco2)[nH]1
+77,2,O=C(NCc1ccccc1Cl)c1cnc(-c2ccco2)[nH]1
+77,3,O=C(NCc1ccccc1Cl)c1cnc(-c2ccco2)[nH]1
+77,4,O=C(NCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,5,O=C(NCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,12,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,13,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,14,O=C(NCCCCO)c1ccccc1Cl
+77,15,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,16,O=C(CCCCOc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1
+77,17,COC(=O)CCCCCOn1c(C)cnc1C
+77,18,COC(=O)CCCCCC(Sc1ccccc1Cl)c1ccccc1OC
+77,19,COC(=O)CCCCCCOn1c(C)cnc1C
+77,20,COC(=O)CCCCCCCOn1c(C)cnc1C
+78,0,CC(C)NC(=O)n1nc(-c2ccccc2)c(N)c1-c1ccccc1
+78,1,CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
+78,2,CC(C)C(N)C(=O)NC1CCc2ccccc2C1
+78,3,CC(C)Cn1nc(O)cc1C(=O)N1CCOCC1
+78,4,CC(C)CN(C1CCCCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
+78,5,CC(C)(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
+78,6,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,12,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,13,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,14,CC(C)(C)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)C(=O)NCC1CCCCC1C(=O)O
+78,17,CCCCCC(=O)OCC(C)(C)CNc1ccc(F)cc1
+78,18,CCCCCCCC(=O)OCC(=O)Nc1ccc(F)cc1
+78,19,CCCCCCCC(=O)OCC(=O)Nc1ccc(F)cc1
+78,20,CCCCCCCCCC(=O)OCc1ccc(O)c(OC)c1
+79,0,COc1ccc2sc(C(=O)O)cc2c1
+79,1,COc1cccc2c1C(c1ccccc1)C=C(c1ccncc1)O2
+79,2,COc1cccc2c1C(c1ccccc1)C=C(c1ccncc1)O2
+79,3,COc1cccc2c1C(c1ccccc1)C=C(c1ccncc1)O2
+79,4,CC1(C)SC(C(=O)O)=C(c2ccccc2)C1=O
+79,5,CC1(C)SC(C(=O)O)=C(c2ccccc2)C1=O
+79,6,CC(C)Sc1nncc(-c2ccccc2)n1
+79,7,CC(C)SCc1csc(-c2ccccc2)n1
+79,8,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,9,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,13,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,14,CCOC(=O)C(CCc1ccccc1)C(=O)OCC
+79,15,CCOC(=O)Cc1csc(Cc2ccccc2)n1
+79,16,CCOC(=O)Cc1csc(Cc2ccccc2)n1
+79,17,CCOC(=O)CCCCc1cc2ccccc2o1
+79,18,CCOC(=O)CCCCc1cc2ccccc2o1
+79,19,CCOC(=O)CCCCc1cc2ccccc2o1
+79,20,CCOC(=O)CCCCCc1cc2ccccc2o1
+80,0,O=C1C=C(CCl)C(c2ccccc2)(c2ccccc2)C(=O)N1CCNC(c1ccccc1)c1ccccc1
+80,1,O=C1C=C(CCl)C(c2ccccc2)(c2ccccc2)C(=O)N1CCNC(c1ccccc1)c1ccccc1
+80,2,O=C(Nc1sccc1C(=O)Nc1ccccc1C(=O)O)c1ccccc1
+80,3,O=C(Nc1sccc1C(=O)Nc1ccccc1C(=O)O)c1ccccc1
+80,4,COc1ccc(S(=O)(=O)NCC(=O)Nc2nncs2)cc1C
+80,5,COc1ccc(S(=O)(=O)NCC(=O)Nc2nncs2)cc1C
+80,6,COc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(C)s2)cc1OC
+80,7,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,15,COc1ccc(OC)c(CCC(=O)Nc2nnc(C(C)C)s2)c1
+80,16,COc1ccc(OCCCC(=O)Nc2nnc(C)s2)cc1
+80,17,COc1ccc(OCCCC(=O)Nc2nnc(C)s2)cc1
+80,18,COc1ccc(OCCCC(=O)NCC(=O)NO)cc1
+80,19,COc1ccc(OCCCCC(=O)Nc2nnc(C)s2)cc1
+80,20,COc1ccc(C=CC(=O)CC(=O)C=Cc2c(OC)cc(OC)cc2OC)cc1
+81,0,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,1,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,2,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,3,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,4,COc1ccc(Nc2ncc3c(n2)CN(C(=O)Nc2cccc(OC)c2)C3)cc1
+81,5,COc1cccc(NC(=O)N2CCC(N(C)Cc3ccc(Oc4ccccc4)cc3)C2)c1
+81,6,COc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(c3ncccn3)C4)cc2)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(c3ncccn3)C4)cc2)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(C(C)=O)C4)cc2)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,13,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,14,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,15,COCCNC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,16,COCCNC(=O)c1ccc(NC(=O)c2cccc3c(O)nc(C)nc23)cc1
+81,17,COCCNC(=O)c1ccc(NC(=O)c2cccc3c(O)c4ccccc4nc23)cc1
+81,18,CCOCCNC(=O)C1CCCN1C(=O)c1ccc(OCc2cccc(C)c2)cc1
+81,19,CCOCCNC(=O)C1CCCN1C(=O)c1ccc(OCc2cccc(C)c2)cc1
+81,20,CCOCCNC(=O)C(Cc1ccc(Oc2cccc(Cl)c2)cc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1
+82,0,c1ccc(Nc2cc(-c3cccs3)n[nH]2)cc1
+82,1,c1ccc(Nc2nc3c(ccc4ccccc43)s2)cc1
+82,2,c1ccc(Nc2cc(-c3ccccc3)n[nH]2)cc1
+82,3,c1ccc(Nc2cc(-c3ccccc3)n[nH]2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,13,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,14,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,15,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,16,COc1cccc(-c2ccc(C=CC(=O)O)cc2)c1
+82,17,Clc1cccc(CSc2nnc(-c3ccccc3)s2)c1
+82,18,Clc1cccc(CSCc2ncc(-c3ccccc3)o2)c1
+82,19,Clc1cccc(CSCc2ncc(-c3ccccc3)o2)c1
+82,20,Clc1cccc(COc2ccc(Cc3ccsc3)cc2)c1
+83,0,CNc1ccnc(NC(C)c2ccncc2)n1
+83,1,CNc1ccnc(NC(C)c2ccncc2)n1
+83,2,Cc1nnc(NC(=O)c2cncc(Cl)c2)s1
+83,3,Cc1nnc(NC(=O)c2cncc(Cl)c2)s1
+83,4,Cc1nnc(NC(=O)c2cncc(Cl)c2)s1
+83,5,Cc1nonc1CN(C)C(=O)c1cccnc1
+83,6,Cc1nonc1CNC(=O)c1cnccc1Cl
+83,7,Cc1nonc1CNC(=O)c1cnccc1Cl
+83,8,Cc1nonc1CNC(=O)c1cnccc1Cl
+83,9,Cc1nonc1CNC(=O)C1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)C2CC2)s1
+83,12,CCCc1nnc(NC(=O)C2CC2C)s1
+83,13,CCCc1nnc(NC(=O)C2CC2C)s1
+83,14,CCCCN(CCC#N)C(=O)c1c(Cl)nc(Cl)c(Cl)c1Cl
+83,15,CCCCN(CCC#N)C(=O)c1cc2ccccc2cn1
+83,16,CCCCC(=O)NCC1(c2cccnc2)CCCC1
+83,17,CCCCC(=O)NCC(c1cccnc1)C1CC1
+83,18,CCCCCC(=O)NN=Cc1ncccc1F
+83,19,CCCCCCCC[S+]([O-])CC(=O)O
+83,20,CCCCCCCC[S+]([O-])CC(=O)O
+84,0,Cc1nn(C)c(Cl)c1C(=O)Nc1ccc(Cl)cc1
+84,1,Cc1nn(C)c(Cl)c1C(=O)Nc1ccc(Cl)cc1
+84,2,Cc1nn(C)c(Cl)c1-c1nnc(-c2ccc(Cl)cc2)o1
+84,3,Cc1nn(C)c(Cl)c1-c1nnc(-c2ccc(Cl)cc2)o1
+84,4,Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Cl)cc1
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,13,CCNC(=O)OCc1ccc(Cl)cc1C
+84,14,CCOC(=O)NC(C)(Cc1ccc(Cl)cc1Cl)C(=O)OCC
+84,15,CCOC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+84,16,CCOC(=O)NCCc1ccc(Cl)cc1Cl
+84,17,CCOC(=O)NCCc1ccc(Cl)cc1Cl
+84,18,CCOC(=O)NCCc1ccc(Cl)cc1Cl
+84,19,CCOC(=O)NCCc1ccc(Cl)cc1C(F)(F)F
+84,20,CCOC(=O)CSCc1ccc(Cl)cc1C(C)(C)C
+85,0,O=C1N(c2ccccc2)CCC12c1c([nH][nH]c1=O)CCN2Cc1ccco1
+85,1,O=c1c2c([nH]n1-c1ccc(Cl)cc1)CCCC2=NNC1CCCCC1
+85,2,O=c1[nH][nH]c2c1-c1[nH]nc(-c3ccco3)c1CC2
+85,3,O=c1[nH][nH]c2c1-c1[nH]nc(-c3ccco3)c1CC2
+85,4,O=c1cc(-c2c[nH]c3ccc(Br)cc23)[nH]n1-c1ccc(Cl)cc1
+85,5,O=c1cc(-c2c[nH]c3ccc(Br)cc23)[nH]n1-c1cccc2ccccc12
+85,6,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc2N1
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,13,COc1cc2[nH]c(C3OCCC(OC)C3O)c(Br)c2cc1OC
+85,14,COc1cc2[nH]c(C3OCCC(OC)C3O)c(Br)c2cc1OC
+85,15,COc1cc2[nH]c(C3OCCC(OC)C3OC)c(Br)c2cc1OC
+85,16,COC1OC(c2[nH]c3ccc(Br)cc3c2CO)C(O)C(O)C1O
+85,17,COC1OC(c2[nH]c3ccc(Br)cc3c2CO)C(O)C(O)C1O
+85,18,COC1OC(COc2ccc(Cl)cc2Cc2c[nH]c3ccccc23)C(O)C(O)C1O
+85,19,COCC12COCCC1C(Cc1ccc(Cl)c(Cl)c1)CN(S(=O)(=O)c1cccc3ccccc13)C2
+85,20,COCC12COCCC1C(Cc1ccc(Cl)c(Cl)c1)CN(S(=O)(=O)c1cccc3ccccc13)C2
+86,0,CN1CCC(C)(C)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21
+86,1,CN1CCCc2cc3c(cc21)C(=O)c1cnn(-c2ccccc2)c1C3=O
+86,2,CN1CCCc2cc3c(cc21)C(=O)c1c(-c2ccccc2)n[nH]c1C3=O
+86,3,CN1CCCc2cc3c(cc21)C(=O)c1c(-c2ccccc2)n[nH]c1C3=O
+86,4,CN1CCC(C)(C)c2ccc(S(=O)(=O)c3ccc(C(F)(F)F)cc3)cc21
+86,5,CN1CC2C3C(=CC2c2cc(C(=O)O)ccc21)C=CC1=C3OCO1
+86,6,CN1CC(C(=O)O)Cc2cc3c(cc21)-c1ccccc1C3
+86,7,COc1ccc2c(c1)Nc1ccc(C(=O)O)cc1NC2=O
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,CCSc1cc2[nH]c3ccccc3c(=O)c2cc1C(=O)c1ccc(OC)c(OC)c1
+86,14,CCSc1cc2[nH]c3ccccc3c(=O)c2cc1C(=O)c1ccc(OC)c(OC)c1
+86,15,CCSc1ccc2ccccc2c1C(=O)c1ccc(OC)c(OC)c1
+86,16,CCSc1ccccc1C(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
+86,17,CCSc1ccccc1C(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
+86,18,CCSc1ccccc1C(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
+86,19,CCSCC(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccc(OC)cc1
+86,20,CCSCCC(=O)c1cccc2c1-c1ccc(C)cc1C2=O
+87,0,O=c1cc(NC(=S)Nc2ccccc2)n(Cc2ccccc2)c(=O)[nH]1
+87,1,O=C1CCN(CC(O)CN2CCN(c3ccccc3)CC2)C(=O)N1
+87,2,O=C1CCN(CC(O)CN2CCN(c3ccccc3)CC2)C(=O)N1
+87,3,O=C1CCN(CC(O)CN2CCN(c3ccccc3)CC2)C(=O)N1
+87,4,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,5,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,6,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,7,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,8,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,13,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,14,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,15,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,16,COc1c(C)cccc1NC(=O)CCC(=O)NN=Cc1ccc(O)cc1
+87,17,C=CCN(CC=C)C(=O)CCC(=O)c1ccc(OC)cc1
+87,18,C=CCOC(=O)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
+87,19,C=CCOC(=O)CCC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
+87,20,C=CCOC(=O)CCCC(=O)NN=Cc1ccc([N+](=O)[O-])cc1
+88,0,O=C1Cc2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2N1
+88,1,O=C1Cc2ccc(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)cc2N1
+88,2,O=C(c1ccc(Cn2ccnc2)o1)N1CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2C1
+88,3,O=C(c1ccc(Cn2ccnc2)o1)N1CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2C1
+88,4,O=C(c1ccc(Cn2ccnc2)o1)N1CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2C1
+88,5,O=C(NCC1CC1)c1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1
+88,6,O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
+88,7,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(Br)cc2C#Cc2ccccn2)C1
+88,8,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OC(F)(F)F)cc1
+88,13,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OCc2c(Cl)cccc2Cl)cc1
+88,14,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCCCCCCc1cccc(O)c1
+88,15,COc1ccccc1CCN1C(=O)CSC1c1cccc(C(=O)N2CCC(C(=O)O)CC2)c1
+88,16,COc1ccccc1CCN1C(=O)CSC1c1cccc(C(=O)N2CCC(C(=O)O)CC2)c1
+88,17,COc1ccccc1CCN1C(=O)CSC1c1cccc(C(=O)N2CCC(C(=O)O)CC2)c1
+88,18,COc1ccccc1CCN1C(=O)CSC1CC(=O)c1cccc(OCc2ccc(C(F)(F)F)cc2)c1
+88,19,COc1ccccc1CCNC(=O)CCC(=O)c1cccc(OCc2ccc(C(F)(F)F)cc2)c1
+88,20,COc1ccccc1CCC(=O)NNC(=O)CCc1ccc(OC(=O)c2ccccc2C(F)(F)F)c(OC)c1
+89,0,COc1ccccc1-n1c(SC)n[nH]c1=S
+89,1,COc1ccccc1-n1c(SC)n[nH]c1=S
+89,2,O=C1NCCN1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,3,O=C1NCCN1C(c1ccccc1)c1c(Cl)cccc1Cl
+89,4,O=C1NCCN1C(c1ccccc1)c1ccccc1Cl
+89,5,O=C1NCCN1C(c1ccccc1)c1cccc(Cl)c1
+89,6,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,12,O=C1NC(=S)NC1=Cc1ccccc1O
+89,13,O=C1NC(=S)NC1=Cc1ccccc1O
+89,14,O=C1NC(=S)NC1=Cc1ccccc1C(F)(F)F
+89,15,O=C(NN=Cc1ccccc1F)C(c1ccccc1)c1ccccc1
+89,16,O=C(NN=Cc1ccccc1F)C(c1ccccc1)c1ccccc1
+89,17,O=C(NN=Cc1ccccc1O)C(c1ccccc1)c1ccc(F)cc1
+89,18,O=C(NN=Cc1ccccc1C(F)(F)F)c1ccc(O)cc1
+89,19,O=C(NN=CCC(=O)c1ccccc1F)c1ccc(O)cc1
+89,20,CONC(=O)CCC(c1ccccc1F)P(=O)(O)O
+90,0,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3CC23CCC(O)(CO)CC3)cc1
+90,1,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3CC23CCC(O)(CO)CC3)cc1
+90,2,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3CC23CCC(O)(CO)CC3)cc1
+90,3,COc1ccc2c(c1)C(OC(=O)c1ccccc1)C1(CCC(O)(CO)CC1)N2
+90,4,COc1ccc2c(c1)C(OC(=O)c1ccccc1)C1(CCC(O)(CO)CC1)N2
+90,5,COc1ccc2c(c1)C(OC(=O)c1ccccc1)C1(CCC(O)(CO)CC1)N2
+90,6,COc1ccc2c(c1)C(OC(=O)c1ccccc1)C1(CCC(O)(CO)CC1)N2
+90,7,COc1ccc(N(C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+90,12,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,13,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,14,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,15,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,16,CCOC(=O)c1cc2cc(OC)cc(O)c2[nH]1
+90,17,CCOC(=O)c1cc2cc(OC)cc(O)c2[nH]1
+90,18,CCOC(=O)c1cc2cc(OC)cc(O)c2[nH]1
+90,19,CCOC(=O)C1COc2cc(OC(C)=O)ccc2O1
+90,20,CCOC(=O)CSC(c1ccc(O)cc1)c1ccc(O)cc1
+91,0,C[S+]([O-])c1ccc(Oc2cc(Oc3cccc4ccccc34)nc(C(F)(F)F)n2)cc1
+91,1,C[S+]([O-])c1ccc(Oc2cc(C(F)(F)F)nc(Oc3cccc4ccccc34)n2)cc1
+91,2,C[S+]([O-])c1ccc(OC(C#Cc2cnc(O)nc2O)C2CCC2)c(Cl)c1
+91,3,C[S+]([O-])c1ccc(OCC(O)COc2ccc3cc(F)ccc3c2)cc1
+91,4,CS(=O)(=O)c1ccc(C2=C(O)OC(CO)(C(O)CO)CC2=O)c(O)c1
+91,5,CC12CCC3C(CC4OC45C(O)C=CC(=O)C35C)C1CC(O)C2C1(CO)CC(=O)C(c2ccc(S(C)(=O)=O)cc2)=C(O)O1
+91,6,CS(=O)(=O)c1cc(-c2oc3cc(O)c(O)c(C4(CO)CCOCC4)c3c(=O)c2O)ccc1O
+91,7,CS(=O)(=O)c1cc(-c2oc3cc(O)c(O)c(C4(CO)CCCCO4)c3c(=O)c2O)ccc1O
+91,8,CC1(O)CC(O)C(O)C(CO)(c2c(O)c(O)cc3oc(-c4ccc(O)c(S(C)(=O)=O)c4)c(O)c(=O)c23)O1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,12,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,13,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COC1OC(CO)C(O)C(O)C1O
+91,14,O=C(C#Cc1ccc(F)cc1)C(O)C1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+91,15,O=C(C#Cc1ccc(F)cc1)C(O)CC#Cc1cccc2ccc(O)cc12
+91,16,O=C(C#CCCC(O)(P(=O)(O)O)P(=O)(O)O)c1ccc(O)c(O)c1O
+91,17,O=C(C#CCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1
+91,18,O=C(C#CCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1
+91,19,O=C(C#CCCCCOc1ccc(F)c(F)c1)c1cc2c(C(F)(F)F)coc2c2ccccc12
+91,20,C=C(C)C(=O)OCCCCC1CC(O)C(O)C2(O1)OS(=O)(=O)c1cc(OC)c(OC)cc12
+92,0,CC(Cn1ncc2c(Nc3cccc(-c4ccccc4)c3)ncnc21)N1CCOCC1
+92,1,CC(Cn1ncc2c(Nc3cccc(-c4ccccc4)c3)ncnc21)N1CCOCC1
+92,2,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)Nc1ccccc1
+92,3,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,4,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,5,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,6,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,7,CC(CNc1cc(-c2cccc(C(F)(F)F)c2)nc2ccnn12)n1cncn1
+92,8,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,9,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,12,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1Cc1ccccc1F
+92,13,CCC(C)c1nn(-c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)c(=O)n1-c1ccccc1
+92,14,CCC(C)C(Nc1ncnc2ccc(-c3sc(C(=O)O)nc3C)cc12)C(=O)O
+92,15,CCC(C)C(NC(=O)c1cccc(Cn2c(C)c(C)[nH]c2=O)c1)C(=O)O
+92,16,CCC(C)C(NCc1cccc(-c2csc(-c3ccc(N(C)C)cc3)n2)c1)C(=O)O
+92,17,CCC(C)C(NCc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)C(=O)O
+92,18,CCC(C)CC(NC(=O)c1cccc(-c2cccc(-c3nn[nH]n3)c2)c1)C(=O)O
+92,19,CCC(C)CC(NC(=O)c1cccc(-c2cccc(-c3nn[nH]n3)c2)c1)C(=O)O
+92,20,CCC(C)CC(=O)NCc1cccc(-c2csc(Nc3cccc(C)c3)n2)c1
+93,0,Cn1c(N2CCOCC2)nc(Nc2ccnc(-c3ccccc3)n2)cc1=O
+93,1,Cn1c(=O)cnc2cnc(Nc3cccc(NC(C)(C)C)c3)nc21
+93,2,Cn1c(=O)cnc2cnc(NCCN3CCOCC3)nc21
+93,3,Cn1c(=O)cnc2cnc(NCCN3CCOCC3)nc21
+93,4,Cn1ccc2c(NCCn3cncn3)nc(-c3ccccc3)nc21
+93,5,Cn1ccc2c(NCCN3CCOCC3)nc(-c3cccs3)nc21
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4e1affd01a66f98e2a914f01d7aae21ba021d6de
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_7.csv
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+5,7,O=[N+]([O-])c1cccc(CN2CCCCC2)c1O
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+6,2,CCOC(=O)C(C)NC(=O)Nc1c(OC)cc(OC)cc1S(N)(=O)=O
+6,3,CCOC(=O)C(C)NC(=O)Nc1c(OC)cc(OC)cc1S(N)(=O)=O
+6,4,CCOC(=O)C(C)NC(=O)Nc1c(OC)cc(OC)cc1S(N)(=O)=O
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+6,13,CCCCOC(=O)CNC(=O)c1c(Cl)cc(Cl)c(Cl)c1S(C)(=O)=O
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+6,16,CCCCC(=O)NCC(=O)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1S(N)(=O)=O
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+11,1,FC(F)(F)C(Oc1ccccc1Cl)c1ccc2ncsc2c1
+11,2,COC(=O)C(c1ccccc1Br)N(C)c1ccccc1Cl
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+11,5,COC(=O)C(c1ccccc1Br)N1CCOCC1
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+11,20,CC(C)CC(=O)Nc1nnc(-c2ccccc2Cl)s1
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+12,1,O=C(c1ccccc1)c1ccc2ccccc2c1O
+12,2,O=C(c1ccccc1)c1ccc2ccccc2c1O
+12,3,O=C(c1ccccc1)c1ccc2ccccc2c1O
+12,4,O=C(c1ccccc1)c1cc2ccccc2cc1O
+12,5,O=C(COc1ccccc1)c1ccccc1[N+](=O)[O-]
+12,6,O=C(COc1ccccc1)c1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,10,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,11,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,12,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,13,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,14,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,15,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,16,O=C(O)CCc1ccccc1[N+](=O)[O-]
+12,17,O=C(O)CCc1ccccc1[N+](=O)[O-]
+12,18,O=C(O)CCc1ccccc1[N+](=O)[O-]
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+14,2,CN1CCC(N(C)Cc2cccc3ccccc23)C1
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+16,9,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,10,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,11,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,12,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,13,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,14,CCOc1ccccc1C(=O)Nc1cccnc1OC
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+19,20,CCOC(=O)CSc1ncccc1NC(=O)C1CC1
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+20,3,O=c1c2ccc(O)cc2oc2cc(O)c(Cl)cc12
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+23,13,O=C(O)C(SCc1ccccc1)C(=O)c1ccccc1
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+23,15,O=C(O)C(S)(Cc1ccccc1)Cc1ccccc1
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+23,17,O=C(O)C(=O)CSCc1ccccc1
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+43,4,O=C(Nc1ccccc1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1
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+43,16,O=C(NCc1ccccc1)Nc1cccnc1
+43,17,O=C(NCc1ccccc1)Nc1cccnc1
+43,18,O=C(NCc1ccccc1)Nc1cccnc1
+43,19,O=C(NCc1ccccc1)Nc1cccnc1
+43,20,O=C(NCc1ccccc1)Nc1cnccn1
+44,0,O=C(NCc1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1
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+44,2,O=C(NCc1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+44,12,O=C(NCCCc1ccccc1)Oc1ccccc1
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+44,14,O=C(NCCCc1ccccc1)Oc1ccccc1
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+47,2,NC(CS)C(=O)c1ccccc1C(F)(F)F
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+47,4,NC(CS)C(=O)CC(Cc1ccccc1)c1nc2cc(F)cc(F)c2[nH]1
+47,5,CN(CCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,6,CN(CCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,7,CN(CCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,8,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,9,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,12,CN(CCCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,13,CN(CCCCC(C)(C)O)C(=O)c1ccccc1F
+47,14,CN(CCCCC(=O)O)C(C)(Cc1ccccc1F)c1nc2ccccc2[nH]1
+47,15,NC(=O)CCCCC(CC(=O)O)c1ccccc1F
+47,16,NC(=O)CCCCC(CC(=O)O)c1ccccc1F
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+47,18,NC(=O)CCCCCC(=O)c1ccccc1F
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+50,1,CNc1nc(N2CCOCC2)nc(OC)c1C(N)=O
+50,2,CNc1nc(N2CCOCC2)nc(OC)c1C(N)=O
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+50,4,CNc1nc(NC(C)C)nc(OC)c1N
+50,5,CNc1nc(NC2CC2)ncc1C(N)=O
+50,6,CNc1nc(NC2CC2)ncc1C(N)=O
+50,7,CNCC1(O)CCC(N)C1(C)Cl
+50,8,CNCC1(O)CCC(N)C1(C)Cl
+50,9,CNCC1(O)CCC(N)C1(C)Cl
+50,10,CNCC(O)C(N)C(=O)O
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+50,20,CNCCNC(=O)C(N)C1CC1
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+51,1,N=C(NCC(N)=O)C(c1ccccc1)c1ccccc1
+51,2,NCC(N)C(O)CSC(N)=O
+51,3,NCC(N)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
+51,4,NCC(N)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
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+51,6,CC(=O)NCC(c1ccccc1)N1CCN(C(C)C)CC1
+51,7,CC(=O)NCC(CO)NC(=N)N
+51,8,CC(=O)NCC(CO)NC(=N)N
+51,9,CC(=O)NCC(CO)C(N)C(=O)O
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+51,15,CC(=O)NCCC(NC(=O)C(N)CC(=O)O)C(=O)O
+51,16,CC(=O)NCCCNC(=O)C(C)C
+51,17,CC(=O)NCCCNC(=O)C(C)C
+51,18,CC(=O)NCCCNC(=O)C(C)C
+51,19,CCC(=O)NCCC(NC(C)=O)C(=O)O
+51,20,CCC(=O)NCCC(NC(C)=O)C(=O)O
+52,0,COc1cc(CC(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc(OC)c1OC
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+52,5,COc1cc(CCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccc1OCc1c(F)cccc1Cl
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+52,11,COc1cc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OCc1ccccc1
+52,12,CCCCCCCCCCNC(=O)c1cc2c(cc1I)NC(=O)C(C)C2=O
+52,13,CCCCCCCCCCNC(=O)c1cc2c(cc1C(=O)O)OCC(=O)N2
+52,14,CCCCCCCCCCNC(=O)c1ccccc1C(=O)O
+52,15,CCCCCCCCCCCC(=O)Nc1ccccc1I
+52,16,CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O
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+52,18,CCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O
+52,19,CCCCCCCCCCCCCC(=O)NCC(=O)Nc1ccccc1C(=O)O
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+53,2,NS(=O)(=O)c1ccc(-n2nc(OC(=O)c3ccc(Cl)cc3)c(Cl)c2C(F)(F)F)cc1
+53,3,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1OC(F)F
+53,4,CN(C(=O)c1ccc(Oc2c(F)cncc2Oc2ccccc2)cc1)S(C)(=O)=O
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+53,6,CN(C)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1
+53,7,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
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+54,2,COc1ccc(Cl)cc1C(=O)N1CCc2n[nH]c(NC(=O)Oc3ccccc3)c2C1
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+54,9,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
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+54,13,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1OC
+54,14,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1OC
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+54,20,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
+55,0,Cc1ccc(S(=O)(=O)N2CCn3nc(-c4ccc(C(C)(C)C)cc4)nc3C2)cc1
+55,1,Cc1noc(-c2cn3c(n2)CN(C(C)C)CC3C)n1
+55,2,Cc1noc(-c2cn3c(n2)CN(C(=O)c2ccc(C(C)(C)C)cc2)CC3)n1
+55,3,Cc1nc(-c2cn3c4cc(C(C)(C)C)ccc4n(CC(C)C)c3n2)no1
+55,4,Cc1nc(-c2cn3c(n2)N(C(=O)Cc2ccc(Cl)cc2)C(C(F)(F)F)CC3c2ccccc2)no1
+55,5,Cc1nc(-c2cn3c(n2)N(C(=O)Cc2ccc(Cl)cc2)C(C(F)(F)F)CC3c2ccccc2)no1
+55,6,Cc1nc(-c2cn3c(n2)N(C(=O)CC(C)(C)C)C(C(F)(F)F)CC3c2ccccc2)no1
+55,7,Cc1nc(-c2cn3c(n2)N(C(=O)CC2CC2)C(C(C)(C)C)CC3c2ccccc2)no1
+55,8,CCOC(=O)c1c(-c2nc3cc(C)ccc3[nH]2)nc2n(CC(C)C)ccn12
+55,9,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,11,CCOC(=O)c1[nH]c(C)c(-c2nc3ccccc3n2Cc2ccc(C)cc2)c1C
+55,12,CCOC(=O)C12CCCN(C(=O)c3ccc(CC)cc3)CC1CN(Cc1nccn1C)C2
+55,13,CCOC(=O)C12CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1CN(Cc1ncc[nH]1)C2
+55,14,CCOC(=O)C12CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1CN(Cc1cccnc1)C2
+55,15,CCOC(=O)C12CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC1CN(Cc1cccnc1)C2
+55,16,CCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccccc3)o2)CC1
+55,17,CCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccccc3)o2)CC1
+55,18,CCCC1c2nc(-c3ccc(C(F)(F)F)cc3)cn2C(=O)CN1CCC(C)C
+55,19,CCCCn1c(Cc2ccc(C(=O)c3ccccc3)s2)n[nH]c1=S
+55,20,CCCCn1c(Cc2ccc(C(=O)c3ccccc3)s2)n[nH]c1=S
+56,0,COC(=O)C(Cc1ccccc1)NC(C(=O)Nc1cc(Cl)ccc1OC)C(C)(C)c1ccccc1
+56,1,COC(=O)C(Cc1ccccc1)NC(C(=O)Nc1ccc(Cl)cc1)C(O)c1cccc(C(F)(F)F)c1
+56,2,COC(=O)C(Cc1ccccc1)NC(C(=O)Nc1ccc(Cl)cc1)C(O)CCS(C)(=O)=O
+56,3,COC(=O)C(Cc1ccccc1)NC(C(=O)Nc1ccc(Cl)cc1)C(O)CCC(=O)O
+56,4,COC(=O)C(Cc1ccccc1)NC(C(=O)Nc1ccc(Cl)cc1)C(O)CCC(=O)O
+56,5,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,6,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)C
+56,7,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)C
+56,8,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,11,CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,12,CC(C)(C)CC(NC(=O)C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
+56,13,CC(C)(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC#N
+56,14,CC(C)CC(NC(=O)C(CC(C)(C)C)NC(=O)Cc1ccccc1)C(=O)NCC(=O)O
+56,15,CC(C)(C)CC(=O)NC(CC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
+56,16,CC(C)(C)CC(NC(=O)CCc1ccccc1)C(=O)NC(C#N)Cc1ccc(Cl)cc1
+56,17,CC(C)(C)CC(NC(=O)CCc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O
+56,18,CC(C)(C)CC(NC(=O)CCc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O
+56,19,CCCCCCCCCC(=O)NCCC(C)(C)CC(=O)O
+56,20,CCCCCCCCCC(=O)NCCC(C)(C)CC(=O)O
+57,0,O=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1
+57,1,O=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1
+57,2,O=S(=O)(c1ccccc1)c1cccc(C(F)(F)F)c1
+57,3,O=S(=O)(Cc1cccc(Cl)c1)c1ccc2[nH]ncc2c1
+57,4,O=S(=O)(Cc1cccc(Cl)c1)c1ccc2[nH]ncc2c1
+57,5,O=S(=O)(Cc1cccc(Cl)c1)c1ccc2[nH]ncc2c1
+57,6,O=S(=O)(Cc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1
+57,7,O=S(=O)(Cc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1
+57,8,O=S(=O)(Cc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1
+57,9,O=C(Cc1cccc(Cl)c1)Nc1ccc(-c2ccccc2)cn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,15,O=C(CCc1ccccn1)Nc1ccc2cccnc2c1
+57,16,O=C(CCc1ccccn1)Nc1ccc(F)cc1
+57,17,O=C(CCc1ccccn1)Nc1ccc(F)cc1
+57,18,O=C(CCCc1cccc(F)c1)Nc1ccccn1
+57,19,O=C(CCCc1ccccn1)Nc1ccc(F)cc1
+57,20,O=C(CCCc1ccccn1)Nc1ccc(F)cc1
+58,0,O=C(NO)c1ccccc1C(=O)Oc1cc(O)ccc1O
+58,1,O=C(NO)c1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
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+58,8,COC(=O)CSCC(=O)c1cccc(O)c1O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,16,COC(=O)C=CC(=O)CC(=O)c1ccccc1O
+58,17,COC(=O)C=CCC(=O)c1c(O)cc(O)cc1O
+58,18,COCC(=O)OCCCC(=O)O
+58,19,COCC(=O)OCCCC(=O)O
+58,20,COCCOC(=O)CCC(=O)c1ccccc1O
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+59,2,Oc1cc(N2CCN(c3ccc(Cl)cc3)CC2)cc(N2CCN(c3ccc(Cl)cc3)CC2)c1
+59,3,Oc1cc(Nc2ccc(Cl)cc2)cc(N2CCN(c3ccc(Cl)cc3)CC2)c1
+59,4,O=C(c1ccc(Cl)cc1)N(c1ccccn1)c1c(N2CCN(c3ccc(Cl)cc3)CC2)cc(Nc2ccc(Cl)c(Cl)c2)c(Nc2ccc(Cl)cc2)c1O
+59,5,Oc1cccc(N(C(S)=Nc2ccc(Cl)cc2)c2ccccn2)c1
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+59,7,Oc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1
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+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,12,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,13,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,14,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,15,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,16,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,17,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,18,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,19,COc1ccccc1NC(=S)NCc1cccnc1
+59,20,COc1ccccc1NC(=S)NCc1cccnc1
+60,0,O=C(CCC(Cc1ccccc1)N=C(Nc1ccc(Cl)cc1)c1ccccn1)NO
+60,1,O=C(CCCC(F)(F)P(=O)(O)O)NCc1ccc(Cl)cc1
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+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+60,16,O=C(CCCCCCCCCCP(=O)(O)O)Nc1ccccc1
+60,17,O=C(CCCCCCCCCCP(=O)(O)O)Nc1ccccc1
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+61,3,O=C(Nc1cccc(Oc2cncc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)n2)c1)c1ccco1
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+61,18,CNCCC(=O)NCCCNc1ccnc2cc(F)c(F)cc12
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+62,3,O=C(OCc1ccccc1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1
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+62,5,O=C(Nc1ccc(F)cc1)N1CCCC(COc2ccc(F)cc2)C1
+62,6,O=C(Nc1ccc(F)cc1)N1CCCC(COc2ccc(F)cc2)C1
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+67,5,COC(=O)CNCC(O)COc1ccccc1
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
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+67,12,COCCCNC(=O)NCCO
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+67,18,COCCCNCC(O)COCc1ccccc1
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+68,0,CC(Cc1c(O)cc(O)c2c1N(CCN1CCN(c3cccc(Cl)c3)CC1)CC2)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
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+68,15,CCC(CC)Cn1c(NCCCOc2cccc(C(F)(F)F)c2)nc2cc(C(=O)NC3CCCCC3)ccc21
+68,16,CCC(CC)CNC(=O)c1cccc(CN2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)n1
+68,17,CCCC(=O)CCCn1c(NCCCN2CCOCC2)nc2c(C(=O)Nc3ccc(Cl)cc3)cccc21
+68,18,CCCC(=O)CCCn1c(NCCCN2CCOCC2)nc2c(C(=O)Nc3ccc(Cl)cc3)cccc21
+68,19,CCCC(CCC)C(=O)NCCn1c(-c2ccc(Cl)cc2)c(C=C2NC(=O)CNC2=O)c2cc(Cl)ccc21
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+69,0,CN(C)C1CCN(c2ccc(-n3nc(C(C)(C)C)oc3=O)cc2NC(=O)c2ccccc2)C1
+69,1,CN(C)C1CCN(c2ccc(-n3nc(C(C)(C)C)oc3=O)cc2NC(=O)c2ccccc2)C1
+69,2,CN(C)C1CCN(c2ccc(-n3nc(C(C)(C)C)oc3=O)cc2NC(=O)C2CC2)C1
+69,3,CN(C)CCn1nc(Nc2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c2c(C(F)(F)F)cccc21
+69,4,CN(C)CCn1nc(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)c2cnc(Nc3ccccc3)nc21
+69,5,CN(C)CCn1nc(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)c2cnc(Nc3ccccc3)nc21
+69,6,CN(C)CCn1nc(NC(=O)c2ccc(N=O)cc2)c2cnc(Nc3ccc(Br)cc3)nc21
+69,7,CN(C)CCn1nc(NC(=O)C=Cc2ccc(Cl)cc2)c2cc(-c3nc4ccccc4s3)ccc21
+69,8,CN(C)CCn1nc(NC(=O)C=Cc2ccc(Cl)cc2)c2cc(-c3nc4ccccc4s3)ccc21
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)nc3)cc2s1
+69,13,CC(C)NC1=NC(=O)C(=Cc2ccc(Nc3nc(-c4cccnc4)cs3)cc2)S1
+69,14,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,15,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,16,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,17,CC(C)NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1
+69,18,CCN(CC)CCNC(=O)CN1Cc2cc(Cl)ccc2N1
+69,19,CCN(CC)CCNC(=O)CN1Cc2cc(Cl)ccc2N1
+69,20,CCN(CC)CCNC(=O)Cn1c2ncccc2c(=O)n1-c1ccc(Cl)cc1
+70,0,O=P(O)(O)C(O)C(O)NC(O)c1ccccc1
+70,1,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCOCC1
+70,2,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCOCC1
+70,3,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCOCC1
+70,4,O=C(Nc1cccc2ccccc12)N(c1ccccc1)c1ccccc1
+70,5,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,6,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,7,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NCP(=O)(O)O)c1OC
+70,12,COc1cccc(NCP(=O)(O)O)c1OC
+70,13,COc1cccc(NCP(=O)(O)O)c1OC
+70,14,COc1cccc(NCP(=O)(O)O)c1OC
+70,15,COc1cccc(NCP(=O)(O)O)c1OC
+70,16,COc1cccc(NCP(=O)(O)O)c1OC
+70,17,COCCNC(=O)P(=O)(O)O
+70,18,COCCNC(=O)Nc1cccc2ccccc12
+70,19,COCCNC(=O)Nc1cccc2ccccc12
+70,20,CCNC(=O)COc1cccc2ccccc12
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)nc(=O)c2ccccc21
+71,16,Cn1c(-c2ccc(Cl)cc2)nc(=O)c2ccccc21
+71,17,Cn1c(-c2ccc(Cl)cc2)nc(=O)c2ccccc21
+71,18,Cn1c(-c2ccc(Cl)cc2)nc(=O)c2ccccc21
+71,19,Cn1c(-c2ccc(Cl)cc2)nc(=O)c2ccccc21
+71,20,CN1Cc2cc(-c3ccccc3)ccc2OCC1=O
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(OCc1ccccc1Cl)c1ccco1
+72,14,COc1cc(O)c(Cl)cc1O
+72,15,COc1c(C)cccc1O
+72,16,COc1c(C)cccc1O
+72,17,COc1c(C)cccc1O
+72,18,COc1c(C)cccc1O
+72,19,C=CCOC(=O)c1ccccc1Cl
+72,20,C=CCOC(=O)c1ccccc1Cl
+73,0,CC(CN1CCCCC1)N(C)C(c1ccc(F)cc1)c1cccnc1
+73,1,CC(CN1CCCCC1)NC(=S)Nc1cc(C(C)(C)C)n[nH]1
+73,2,CC(CN1CCCCC1)NC(=S)Nc1cc(C(C)(C)C)n[nH]1
+73,3,CC(CN1CCCCC1)NC(=S)NC1C2(CCCC(O)C2)CC2(CCC(F)(F)CC2)C(F)C12CCCC1(CCCCC1)C2
+73,4,CC(CN1CCCCC1)NC(=O)NC(C)c1ccc(F)cc1
+73,5,CC(C)NCC(C)OC(CN1CCOCC1)(c1ccccc1)c1ccccc1
+73,6,CC(C)NCC(C)OC(=O)Nc1ccc(F)cn1
+73,7,CC(C)NCC(C)OC(=O)Nc1ccc(F)cn1
+73,8,CC(CNC(C)(C)C)OC(=O)NC1CCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,13,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,14,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,15,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,16,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,17,CCCN(CCC)C(=O)NCC(F)(F)F
+73,18,CCCN(CCC)C(=O)NCC(F)(F)F
+73,19,CCCN(CCC)C(=O)NCC(F)(F)F
+73,20,CCCNC(=O)CCNC(=O)c1cccnc1
+74,0,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
+74,1,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
+74,2,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
+74,3,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
+74,4,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCC(O)C2)C1
+74,5,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCC(O)C2)C1
+74,6,CN1CCN(C(=O)c2cc3ccccc3s2)C(CN2CCC(O)C2)C1
+74,7,CN1CCN(C(=O)c2cc3ccc(CN4CCCCC4)cc3s2)CC1
+74,8,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccc3ccccc3c2)C1
+74,9,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+74,12,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)CC1
+74,14,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,15,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,16,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,17,CN1CCN(CCCNC(=O)c2cc3ccccc3o2)CC1
+74,18,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,19,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,20,CN1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
+75,0,O=C(NS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
+75,1,O=C(NS(=O)(=O)c1c(F)cccc1F)c1ccccc1[N+](=O)[O-]
+75,2,O=C(NS(=O)(=O)c1c(F)cccc1F)c1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+75,4,CN(C)C=C[N+](=O)[O-]
+75,5,CNC(=O)Oc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)NC1CCS(=O)(=O)C1
+75,14,CNC(=O)NC1CCS(=O)(=O)C1
+75,15,CNC(=O)NC1CCS(=O)(=O)C1
+75,16,CNC(=O)NC1CCS(=O)(=O)C1
+75,17,CNC(=O)NC1CCS(=O)(=O)C1
+75,18,CNC(=O)NC1CCS(=O)(=O)C1
+75,19,CNC(=O)NCc1ccccc1F
+75,20,CNC(=O)NCc1ccccc1F
+76,0,ON=C(Cc1ccccc1)c1ccccc1Br
+76,1,[O-][N+](=CC(Cc1ccccc1)=NO)c1ccccc1
+76,2,ON=C(Cc1ccccc1)C1SCCCS1
+76,3,O=c1[nH]c(=S)[nH]c(Cc2ccccc2)c1-c1ccccc1
+76,4,O=c1[nH]c(=S)[nH]c(Cc2ccccc2)c1-c1ccccc1
+76,5,O=c1[nH]c(=S)[nH]c(Cc2ccccc2)c1-c1ccccc1
+76,6,O=c1[nH]c(=S)[nH]c(Cc2ccccc2)c1-c1ccccc1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=CCc1ccccc1)C1SCCCS1
+76,16,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,17,C=CC=CC(C)CC1SCCCS1
+76,18,C=CC=CCCC1SCCCS1
+76,19,C=CC=CCCC1SCCCS1
+76,20,C=CC=CCCC1SCCCS1
+77,0,O=C(c1ccccc1Cl)N1CCN(Cc2ccco2)C(c2ccccc2)C1
+77,1,O=C(c1ccccc1Cl)N1CCN(Cc2ccco2)C(CCO)C1
+77,2,O=C(c1ccccc1Cl)N1CCN(Cc2ccco2)C(CCO)C1
+77,3,O=C(COc1ccccc1Cl)NN=Cc1cc(C(F)(F)F)cnc1Cl
+77,4,O=C(COc1ccccc1Cl)NN=Cc1cc(C(F)(F)F)cnc1Cl
+77,5,O=C(COc1ccccc1Cl)NN=Cc1cccnc1C(F)(F)F
+77,6,O=C(COc1ccccc1Cl)NN=Cc1cccnc1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,12,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,13,O=C(NCCCc1ccccc1Cl)c1ccco1
+77,14,O=C(NCCCc1ccccc1Cl)c1ccco1
+77,15,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,16,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,17,O=C(NCCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,18,O=C(NCCCCc1ccccc1)c1ccc(Cl)o1
+77,19,O=C(NCCCCc1cccs1)c1ccco1
+77,20,O=C(NCCCCc1cccs1)c1ccco1
+78,0,CC(C)C1(O)CCC2(C)C(CCC3(O)C4C(CCC23)C(=O)C(c2ccccc2)C4c2ccccc2)C1
+78,1,CC(C)C1(O)CCC2(C)C(CCC3(O)C4C(CCC23)C(=O)C(c2ccccc2)C4c2ccccc2)C1
+78,2,CC(C)(C)n1nc(C(=O)O)c(NC(=O)c2ccc(F)cc2)c1N
+78,3,CC(C)(C)N(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)O)cc1
+78,4,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,5,CC(C)(C)NC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccccc1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,14,CC(C)(C)C(=O)NCc1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)CNC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)CNC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)CNC(=O)C1CCCCC1C(=O)O
+78,18,CCCCC(=O)NCC(=O)Nc1ccc(F)cc1
+78,19,CCCCCC(=O)NCc1occ(C)c1C
+78,20,CCCCCC(=O)NCC1CCCCC1C
+79,0,CC1c2ccccc2C2CCC3(C)C(CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C)C2C1C
+79,1,CC1c2ccccc2C2CCC3(C)C(CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C)C2C1C
+79,2,CC1c2ccccc2C2CCC3(C)C(CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C)C2C1C
+79,3,CC(C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
+79,4,CC(C)Sc1nncc(-c2ccccc2)n1
+79,5,CC(C)Sc1nncc(-c2ccccc2)n1
+79,6,CC(C)Sc1nncc(Cc2ccccc2)n1
+79,7,CC(C)Sc1nncc(Cc2ccccc2)n1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,15,CCOC(=O)Cc1nnc(C2CCCCC2)s1
+79,16,CCOC(=O)Cc1nnc(C2CCCCC2)s1
+79,17,CCOC(=O)Cc1nnc(C2CCCCC2)s1
+79,18,CC=CC(=O)CCc1csc(C)n1
+79,19,CC=CCCC(=O)C=Cc1ccccc1
+79,20,CC=CCCC(=O)C=Cc1ccccc1
+80,0,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)cc1OC
+80,1,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)cc1OC
+80,2,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)cc1OC
+80,3,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccccc2)cc1C
+80,4,COc1ccc(S(=O)(=O)NCC(C)NC(=O)c2cccs2)cc1OC
+80,5,COc1ccc(S(=O)(=O)NCC(C)NC(=O)c2cccs2)cc1OC
+80,6,COc1ccc(OC)c(C(=O)C=Cc2ccccc2N(C)C)c1
+80,7,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,15,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+80,16,COc1ccc(OCCCC(=O)Nc2nncs2)cc1
+80,17,COc1cccc(NC(=O)CCC(=O)NC2CCS(=O)(=O)C2)c1
+80,18,COc1cccc(C=CC(=O)C=Cc2cccs2)c1
+80,19,COc1cccc(C=CC(=O)C=Cc2cccs2)c1
+80,20,COc1cccc(C=CC(=O)C=Cc2ccccc2N(C)C)c1
+81,0,COc1cccc(NC(=O)N(c2ccc(C)cc2)C2CC3CCC(C2)N3Cc2ccc3ccccc3c2)c1
+81,1,COc1cccc(NC(=O)N(Cc2ccc3ccccc3c2)C2CCN(C(C)C)CC2)c1
+81,2,COc1cccc(NC(=O)N(Cc2ccc3ccccc3c2)C2CCN(Cc3ccc(Cl)cc3)CC2)c1
+81,3,COc1cccc(NC(=O)N(C)Cc2cc3cc(OC)ccc3n(-c3ccc(C)cc3)c2=O)c1
+81,4,COc1cccc(NC(=O)N(C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1
+81,5,COc1cccc(NC(=O)N(C)Cc2ccc3nc(N(C)C)nc(O)c3c2)c1
+81,6,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc(OC)c(OC)c2)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,13,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,14,COCCNC(=O)Nc1ccc(-c2nc3c(c(Nc4ccc(OC)cc4)n2)CNC3)cc1
+81,15,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,16,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,17,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,18,COCCNC(=O)Nc1ccc(-c2nccc(Nc3ccc(OC)cc3)n2)cc1
+81,19,COCCNC(=O)Nc1ccc(-c2nc3c(c(NCC4CCCO4)n2)CNC3)cc1
+81,20,COCCNC(=O)NCc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+82,0,Oc1ccc(-c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
+82,1,Oc1ccc(-c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
+82,2,COc1ccc(-c2cn(-c3ccccc3)nc2-c2ccsc2)cc1
+82,3,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,4,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,13,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,14,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,15,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,16,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,17,c1ccc(-c2ccc(CNc3nccs3)cc2)cc1
+82,18,c1ccc(-c2ccc(CNc3nccs3)cc2)cc1
+82,19,c1ccc(-c2ccc(CNc3nccs3)cc2)cc1
+82,20,c1ccc(-c2ccc(CNc3nccs3)cc2)cc1
+83,0,CC(C)C1CCN(C(=O)c2ccoc2)CC(F)(F)C1
+83,1,CC(C)CN1CCN(C(=O)c2cnc3ccccc3c2)CC1
+83,2,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,3,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,4,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,5,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,6,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,7,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,8,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)C2CC2)s1
+83,12,CCCc1nnc(NC(=O)C2CC2)s1
+83,13,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,14,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,15,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,16,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,17,CCCc1nnc(NC(=O)c2cnccn2)s1
+83,18,CCCCNC(=O)Cc1nn[nH]n1
+83,19,CCCCNC(=O)Cc1nn[nH]n1
+83,20,CCCCNC(=O)Cc1nn[nH]n1
+84,0,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1Cc1cccc(Cl)c1
+84,1,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1CCC(=O)O
+84,2,Cc1nn(C)c(OCc2ccc(Cl)cc2)c1C(C)(C)C
+84,3,Cc1nn(C)c(OCc2ccc(Cl)cc2)c1C(C)(C)C
+84,4,Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Cl)cc1Cl
+84,5,Cc1nn(C)c(C)c1S(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,15,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,16,CCNC(=O)OCCc1ccc(Cl)cc1Cl
+84,17,CCNC(=O)OCCc1ccc(Cl)cc1Cl
+84,18,CCNC(=O)OCCc1ccc(Cl)cc1Cl
+84,19,CCNC(=O)OCCCc1ccc(Cl)cc1
+84,20,CCOC(=O)NCCc1ccc(Cl)cc1Cl
+85,0,O=C(c1cnn2c1CC(O)C2)N1CCc2cc(Br)ccc21
+85,1,O=C(c1cnn2c1CC(O)C2)N1CCc2cc(Br)ccc21
+85,2,O=C(c1cnn2c1CC(O)C2)N1CCc2cc(Br)ccc21
+85,3,O=C(c1cnn2c1CC(O)C2)N1CCc2cc(Br)ccc21
+85,4,O=C(c1cnn2c1OCCC2)N1C2CCC1CC(Oc1cccc(Cl)c1)C2
+85,5,O=C(c1cnn2c1OCCC2)N1C2CCC1CC(Oc1cccc(Cl)c1)C2
+85,6,O=C(C1=Cc2ccc(Cl)cc2C(CO)(c2ccccc2)N1)N1CCCC(O)C1
+85,7,O=C(c1c(O)n2c3ccccc3nc2c2cc(Cl)ccc12)N1CCC(O)CC1
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,12,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,13,COC1CCOC(c2[nH]c3cc(Br)cc(Br)c3c2Br)C1
+85,14,COC1CCOC(c2[nH]c3cc(Br)ccc3c2Br)C1O
+85,15,COC1CCOC(c2c(Br)c3cc(Cl)ccc3n2C)C1O
+85,16,COC1CCOC(c2c(Br)c3cc(Cl)ccc3n2C)C1O
+85,17,COC1CCOC(c2c(Br)c3cc(Cl)ccc3n2C)C1O
+85,18,COCC12COCCC1CCN(Cc1nc(C)cs1)C2
+85,19,COCC12COCCC1CCN(Cc1nc(C)cs1)C2
+85,20,COCC12COCCC1CCN(Cc1nc(C)cs1)C2
+86,0,CN1CC2(CC3(CNC2c2ccc(O)cc2)CN(S(=O)(=O)c2ccccc2)C3)C2(COCC2c2ccc(S(C)(=O)=O)cc2)c2cc3c(cc21)C(=O)c1cc(C(F)(F)F)ccc1-3
+86,1,CN1CCC2(COCC2c2ccc(S(C)(=O)=O)cc2)C2(CCCCC23OCCC3(c2ccccc2)c2ccc(O)cc2)C1
+86,2,CN1CCC2(COCC2c2ccc(S(C)(=O)=O)cc2)C2(CCCCC23OCCC3(c2ccccc2)c2ccc(O)cc2)C1
+86,3,CN1CCC2(COCC2c2ccc(S(C)(=O)=O)cc2)C2(CCCCC23OCCC3(c2ccccc2)c2ccc(O)cc2)C1
+86,4,COc1cc2c(c3c1C(=O)c1cc(C(C)(C)C)ccc1-3)-c1ccccc1C2(O)C(F)(F)F
+86,5,COc1cc2c(c3c1C(=O)c1cc(C(C)(C)C)ccc1-3)-c1ccccc1C2(O)C(F)(F)F
+86,6,COc1cc2c(c3c1C(=O)c1cc(C(C)(C)C)ccc1-3)-c1ccccc1C2(O)C(F)(F)F
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,14,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,15,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,16,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,17,CCSc1ccccc1C(=O)C=Cc1ccc(F)cc1
+86,18,CCSc1ccccc1C(=O)C=Cc1ccc(F)cc1
+86,19,CCSCc1cccc(C(=O)N2C(=O)C(C)C2c2ccccc2)c1
+86,20,CCSCc1cccc(C(=O)N2C(=O)C(C)C2c2ccccc2)c1
+87,0,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccco1
+87,1,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccco1
+87,2,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,3,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,4,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,5,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,6,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,7,COc1ccccc1N=C(S)NNC(=O)Cc1ccc(Cl)cc1
+87,8,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+87,14,COc1cc([N+](=O)[O-])c(O)c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,15,COc1c(CNC(=O)CC[N+](=O)[O-])c(OC)c(OC)c2c1COC2=O
+87,16,COc1ccccc1CNC(=O)CC1SC(=N)NC1=O
+87,17,COCc1nnc(NC(=O)CC(C)=NNC(N)=S)s1
+87,18,COCc1nnc(NC(=O)CC(C)=NNC(N)=S)s1
+87,19,C=CCNC(=O)C(CC=C)NC(=O)c1ccccc1
+87,20,C=CCNC(=O)CC(NC(=O)C=Cc1ccccc1)C(=O)O
+88,0,O=C(C1CC(=O)N(c2ccc(C(c3ccc(O)cc3)c3c[nH]c4ccc(Cl)cc34)cc2)C1)N1CCN(c2ccccc2O)CC1
+88,1,O=C(O)C(Cc1ccccc1)c1ccc(N2CC(C(=O)N3CCN(c4ccccc4O)CC3)CC2=O)cc1Cl
+88,2,O=C(C1CC(=O)N(c2ccc(OCCOc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,3,O=C(C1CC(=O)N(c2ccc(OCCCOc3c(Cl)cc(CN4CCCC4)cc3Cl)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,4,O=C(C1CC(=O)N(c2ccc(OCCCOc3c(Cl)cc(CN4CCCC4)cc3Cl)cc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,5,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCCCN3CCC(O)(c4ccccc4)CC3)cc2)C1
+88,6,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCCCN3CCC(O)(c4ccccc4)CC3)cc2)C1
+88,7,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(OCCCN3CCC(O)(c4ccccc4)CC3)cc2)C1
+88,8,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc(-c3nc4c(Cl)cccc4[nH]3)cc2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,12,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)CCc2ccc(Cl)cc2)c1
+88,13,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccc(C(=O)c2c(Cl)cccc2C(=O)O)cc1
+88,14,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCCCCC(=O)Nc1cccc(Cl)c1
+88,15,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCCCCC(=O)Nc1cccc(Cl)c1
+88,16,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCCc1nc(-c2ccc(Br)cc2)cs1
+88,17,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCCc1csc(-c2cccc(Br)c2)n1
+88,18,COc1ccccc1CNC(=O)CCC(=O)NNC(=O)c1cccc2c1OCCO2
+88,19,COc1ccccc1CNC(=O)CCC(=O)NNC(=O)c1cccc2c1OCCO2
+88,20,COc1ccccc1CNC(=O)CCC(=O)NNC(=O)c1cccc2c1OCCO2
+89,0,O=C1NCC(c2cccc(O)c2)(c2cccc(Cl)c2)N1
+89,1,O=C1NC(c2ccccc2)(c2ccc(Cl)cc2)CN1c1cccc(C(F)(F)F)c1
+89,2,O=C1NCCN1C(c1ccccc1)c1cccc(O)c1
+89,3,O=C1NCCN1C(c1ccccc1)c1cccc(O)c1
+89,4,O=c1[nH]c2ccccc2n1C(c1ccccc1)c1cccc(Cl)c1
+89,5,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,6,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,7,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=C1NCCN1CC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
+89,13,O=C(NN=Cc1ccccc1F)NC(c1ccccc1)c1ccccc1
+89,14,O=C(NN=Cc1ccccc1F)NC(c1ccccc1)c1ccccc1
+89,15,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+89,16,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+89,17,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+89,18,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F
+89,19,O=C(Nc1nnc(C(F)(F)F)s1)OCc1ccccc1
+89,20,O=C(Nc1nnc(C(F)(F)F)s1)OCc1ccccc1
+90,0,COc1ccc2c(c1)C1(CC3(CCCCC3O)CCC1(O)c1ccccc1)C1(CCC(O)CC1)N2
+90,1,COc1ccc2c(c1)C(O)(c1ccc(O)c(OC)c1)C1(CCC(O)CC1)N2
+90,2,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3C(OC(C)=O)C23CCC(O)CC3)cc1
+90,3,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3C(OC(C)=O)C23CCC(O)CC3)cc1
+90,4,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3C(OC(C)=O)C23CCC(O)CC3)cc1
+90,5,COc1ccc(S(=O)(=O)N2c3ccc(OC)cc3C(OC(C)=O)C23CCC(O)CC3)cc1
+90,6,COc1ccc(N(C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
+90,7,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,8,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,13,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,14,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,15,COc1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2)c1
+90,16,COc1cccc(OC(=O)c2cccc3ccccc23)c1
+90,17,COc1cccc(OC(=O)c2cccc3ccccc23)c1
+90,18,COc1cccc(OCC(=O)N2CCc3ccccc32)c1
+90,19,CCOc1ccccc1C(=O)N1CCCC1O
+90,20,CCOc1ccccc1C(=O)N1CCCC1O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f45c446e2fcaa6dfbc12597acf0313b41349baa9
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_8.csv
@@ -0,0 +1,2101 @@
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+12,0,O=C(Cc1ccccc1)NNC(=O)c1ccccc1O
+12,1,O=C(Cc1ccccc1)NNC(=O)c1ccccc1O
+12,2,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,3,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,10,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,11,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,12,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,13,O=C(O)Cc1ccccc1[N+](=O)[O-]
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+56,20,CC(C)(C)CCNC(=O)c1ccc(-c2csnn2)cc1
+57,0,CS(=O)(=O)CCC(c1ccccc1)n1cccn1
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+57,2,CS(=O)(=O)CCC(c1ccccc1)n1cccn1
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+58,0,Cc1cc(=O)c2cc(C(=O)COC(=O)CN(C)C)c(O)cc2o1
+58,1,CN(C)CCOC(=O)c1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1C(=O)O
+58,2,COC(=O)C(=O)CC(O)(C(=O)OC)C(=O)OCc1ccccc1
+58,3,COC(=O)C(=O)CC(=O)c1cc2c(C)coc2cc1O
+58,4,COC(=O)C(=O)CC(=O)c1cc2ccoc2cc1O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,12,COc1c(O)c(C=O)c(O)c(C=O)c1Cc1cc(O)c(O)c([N+](=O)[O-])c1
+58,13,COc1c(O)c(C=O)c(O)c(C=O)c1OC(=O)c1cccc([N+](=O)[O-])c1
+58,14,COc1c(O)c(C=O)c(O)c(C=O)c1O
+58,15,COc1c(O)c(C=O)c(O)c(C=O)c1O
+58,16,COc1c(O)c(C=O)c(O)c(C=O)c1O
+58,17,COc1c(O)c(C=O)c(O)c(C=O)c1O
+58,18,COc1c(O)c(C=O)c(O)c(C=O)c1O
+58,19,COc1c(O)c(C=O)c(O)c(C=O)c1O
+58,20,COc1c(O)c(C=O)c(O)c(C=O)c1O
+59,0,O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(O)(c1ccc(Cl)cc1)c1cccnc1
+59,1,O=C(Nc1ccc(Cl)cc1)C(NC(c1ccccc1)c1ccccn1)c1ccccc1
+59,2,O=C(Nc1ccc(Cl)cc1)C(NC(c1ccccc1)c1ccccn1)c1ccccc1
+59,3,O=C(Nc1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)(C1CCCCC1)C1CCCCC12CCCCC2
+59,4,COc1c(NC(C)c2ccc(Cl)cc2)c(NC(C)c2ccc(Cl)cc2)c(NC(C)=O)c(NC(C)C(O)c2ccccc2)c1NC(C)c1ccc(Cl)cc1
+59,5,COc1cccc(N(CC(C)n2ccnc2)S(C)(=O)=O)c1OC
+59,6,COc1cccc(N(CC(C)n2ccnc2)S(C)(=O)=O)c1
+59,7,COc1cccc(N(CC(C)n2ccnc2)S(C)(=O)=O)c1
+59,8,COc1ccccc1N(CC(C)n1ccnc1)S(C)(=O)=O
+59,9,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
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+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,13,COc1ccccc1NC(=S)n1cnc(C)c1
+59,14,COc1ccccc1NC(=S)n1cnc(C)c1
+59,15,COc1ccccc1NC(=S)n1cnc(C)c1
+59,16,COc1ccccc1NC(=S)n1cnc(C)c1
+59,17,COc1ccccc1NC(=S)n1cncc1C
+59,18,COc1ccccc1NC(S)=Nc1ccc(Cl)cc1
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+59,20,COc1ccccc1Nc1ccc(Cl)c(Cl)c1
+60,0,O=C(CCCCCCC(=O)Nc1cccc2ccccc12)NCC(F)(F)F
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+61,2,N=C(N)C1CCC(NC(=O)Cc2c(C(=O)Nc3ccc4[nH]ncc4c3)[nH]c3c(F)cccc23)CC1
+61,3,N=C(N)C1CCC(NC(=O)Cc2c(C(=O)Nc3ccc4[nH]ncc4c3)[nH]c3c(F)cccc23)CC1
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+61,8,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
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+61,13,O=C(NCCc1c[nH]c2ccc(F)cc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
+61,14,O=C(NCCc1c[nH]c2ccc(F)cc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
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+61,18,O=C(NCCCn1c2c(c3cc(F)ccc31)C(=O)CCC2)c1cccc(F)c1
+61,19,O=C(NCCCn1c2c(c3cc(F)ccc31)C(=O)CCC2)c1cccc(F)c1
+61,20,COc1cccc(CNC(=O)CC2CCC(=O)c3cc(F)ccc32)c1OC
+62,0,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)NCC(F)(F)F)C1
+62,1,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)NCC(F)(F)F)C1
+62,2,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)NC2CCC2)cc1
+62,3,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1cnn(Cc2ccccc2)c1
+62,4,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,5,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,6,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,13,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,14,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)NC1CCC(F)CC1
+62,15,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)NC1CCC(F)CC1
+62,16,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)NC1CCC(F)CC1
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+62,18,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,19,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+62,20,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1
+63,0,CCC(C)CC(CC(=O)NC(C)C(=O)O)c1ccc(O)cc1
+63,1,CCCC(CCC)C(=O)NC(C(=O)OC)c1ccc(Cl)cc1
+63,2,CCCCC(CC)C(=O)NC(C(=O)OC)c1ccc(Cl)cc1
+63,3,CCCCC(C)CC(=O)NC(C(=O)O)c1ccc(Cl)cc1
+63,4,CCCCCCCC(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
+63,5,CCCCCCCC(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
+63,6,CCCCCCCC(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
+63,7,CCCCCCCC(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,20,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+64,0,CC(=O)CC(N)Cc1ccccc1
+64,1,CC(=O)CC(N)Cc1ccccc1
+64,2,CC(=O)CC(N)Cc1ccccc1
+64,3,CC(=O)CC(N)Cc1ccccc1
+64,4,CC(=O)CC(N)Cc1ccccc1
+64,5,CC(=O)CC(N)Cc1ccccc1
+64,6,CC(=O)CC(N)Cc1ccccc1
+64,7,CC(=O)CCC(N)c1ccccc1
+64,8,CC(=O)CCCN(C)C
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)(CC)NCc1ccccc1
+64,15,CCC(C)(CC)NCc1ccccc1
+64,16,CCC(C)(CC)NCc1ccccc1
+64,17,CCC(C)(CC)NCc1ccccc1
+64,18,CCC(C)(CC)NCc1ccccc1
+64,19,CCC(C)(CC)Nc1ccccc1
+64,20,CCC(C)(CC)Nc1ccccc1
+65,0,CCCC(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
+65,1,CCCC(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
+65,2,CCCC(CC(C)C)NC(=O)c1ccccc1C(=O)O
+65,3,CCCC(CC(=O)O)NC(=O)C(Cc1ccccc1)c1ccccc1
+65,4,CCCC(CC(=O)O)NC(=O)C(Cc1ccccc1)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NCc1ccccc1C(C)C
+65,13,CCCCC(=O)NCc1ccccc1C(C)=O
+65,14,CCCCC(=O)NCc1ccccc1C(C)=O
+65,15,CCCCCC(=O)Nc1ccccc1C(C)=O
+65,16,CCCCCC(=O)Nc1ccccc1C(C)=O
+65,17,CCCCCC(=O)Nc1ccccc1C(C)=O
+65,18,CCCCCOc1c(Cc2ccccc2)cccc1C(=O)O
+65,19,CCCCCOc1c(Cc2ccccc2)cccc1C(=O)O
+65,20,CCCCCOc1c(Cc2ccccc2)cccc1C(=O)O
+66,0,COc1cc(C2=NN(C(N)=S)C(c3ccccc3C=CC(=O)NO)C2)ccc1O
+66,1,COc1cc(C2=NN(C(=S)NCCCN(C)C)C(c3ccccc3O)C2)ccc1O
+66,2,COc1ccc(CN2CN(C(C)C)C3CN(Cc4csc(-c5ccccc5Cl)n4)CC32)cc1
+66,3,COc1ccc(Nc2nc(C(C)NC(=O)C=Cc3c(Cl)cccc3Cl)nc3ccccc23)cc1
+66,4,COc1ccc(Nc2nc(C(C)NC(=O)C=Cc3c(Cl)cccc3Cl)nc3ccccc23)cc1
+66,5,COc1ccc(Nc2nc(C(C)NC(=O)C=Cc3c(Cl)cccc3Cl)nc3ccccc23)cc1
+66,6,CCOc1ccc2nc(NC(Cc3cn(C)c4ccccc34)C(=O)O)sc2c1
+66,7,CCOc1ccc2nc(NC(=O)CN3CCCC3c3noc(C)n3)sc2c1
+66,8,CCOc1ccc2nc(NCC(C)N3c4ccc(C#N)cc4CC3CO)sc2c1
+66,9,CCOc1ccc2nc(NCC(C)N3c4ccc(C#N)cc4CC3CO)sc2c1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,18,CCOc1ccc(Nc2nnc(-c3sc(N4CCCC4c4ccccc4C)nc3C)s2)cc1
+66,19,CCOc1ccc(Nc2nnc(-c3sc(N4CCCC4c4ccccc4Cl)nc3C)s2)cc1
+66,20,CCOc1ccc(Nc2nnc(-c3sc(N4CCCC4c4ccccc4Cl)nc3C)s2)cc1
+67,0,COC(=O)CCNC(N)=NCC(O)CO
+67,1,COC(=O)CCNC(N)=NCCO
+67,2,COC(=O)CCNC(N)=NCCO
+67,3,COC(=O)CCNC(N)=NCCO
+67,4,COC(=O)CCNC(N)=NCCO
+67,5,COC(=O)CCNC(N)=NCCO
+67,6,COC(=O)CCNC(N)=NCCO
+67,7,COC(=O)CCNC(N)=NCCO
+67,8,COC(=O)CCNC(N)=NCCO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COCCCNC(=O)NCCO
+67,13,COCCCNC(=O)NCC1CCCO1
+67,14,COCCCNC(=O)NCC1CCCO1
+67,15,COCCCNC(=O)NCC1CCCO1
+67,16,COCCCNC(=O)NCC1CCCO1
+67,17,COCCCNC(=O)NCC1CCCO1
+67,18,COCCCNC(=O)NCC1CCCO1
+67,19,COCCCNC(=O)NCC1CCCO1
+67,20,COCCCNC(=O)NCC1CCCO1
+68,0,CC(CCC(N)CO)c1nc2cc(Cl)ccc2n1C1CCN(Cc2cccc(C(=O)NCCC(F)(F)F)c2)CC1
+68,1,CC(CCC(N)=O)C1CCC2C3C(NC(=O)CN4CCN(Cc5cccc(Cl)c5)CC4)CC4CC(O)CCC4(C)C3CCC12C
+68,2,CC(CCC(=O)NC1CCN(Cc2cccc(Cl)c2)CC1)C1CCC2C3CCC4CC(OC(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO)CCC4(C)C3CCC12C
+68,3,CCC(CC)C(=O)N1CCN(c2cccc(NCCc3ccc(OC)c(OC)c3)n2)CC1CNC(=O)Cc1cccc(Cl)c1
+68,4,CCC(CC)C(=O)N1CCN(c2cccc(NCCc3ccc(OC)c(OC)c3)n2)CC1CNC(=O)Cc1cccc(Cl)c1
+68,5,CCC(CC)C(=O)N1CCN(c2cccc(NCCc3ccc(OC)c(OC)c3)n2)CC1CN1C(=O)c2ccccc2C1=O
+68,6,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)c(C(C)C)c2[nH]1
+68,7,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)c(C)c2[nH]1
+68,8,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,14,CCC(CC)Cn1c(CN2CCN(c3cccc(OCC(=O)O)c3)CC2)cc2cc(Cl)ccc21
+68,15,CCC(CC)Cn1c(CN2CCN(c3cccc(OCC(=O)O)c3)CC2)cc2cc(Cl)ccc21
+68,16,CCC(CC)Cn1c(CN2CCN(c3cccc(OCC(=O)O)c3)CC2)cc2cc(Cl)ccc21
+68,17,CCC(CC)Cn1ccc2cc(C=CC(=O)NC3CCN(Cc4cccc(Cl)c4)CC3)ccc21
+68,18,CCC(CC)Cn1ccc2cc(C=CC(=O)NC3CCN(Cc4cccc(Cl)c4)CC3)ccc21
+68,19,CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(CN2CCN(Cc3ccc(OC)cc3)CC2)cc1
+68,20,CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1
+69,0,CN(C)CCN1N=C(NC(=O)Cn2nc(-c3ccccc3)c3cc(Cl)ccc32)OC1c1cccc(Cl)c1
+69,1,CN(C)CCN1N=C(NC(=O)Cn2nc(-c3ccccc3)c3cc(Cl)ccc32)OC1c1cccc(Cl)c1
+69,2,CN(C)CCN1N=C(NC(=O)Cn2nc(-c3ccccc3)c3cc(Cl)ccc32)OC1c1ccc(Cl)cc1
+69,3,CC(=O)Nc1ccc(C(=O)NC2CN(CCN(C)C)N(c3nnc(NC(C)=O)s3)C2)cc1
+69,4,CN(C)CCN1CC(NC(=O)c2ccc(Nc3nc4ccccc4s3)cc2)CN1Cc1cccnc1
+69,5,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,6,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+69,13,COc1cc(NC(=O)CNc2nc3ccc(C)cc3s2)ccc1Nc1ncc(-c2cccnc2)s1
+69,14,COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)cc1Cl
+69,15,COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)cc1Cl
+69,16,COc1ccc(NC(=O)CNc2nc3ccc(C)c(C)c3s2)cc1Cl
+69,17,COc1cccc(NC(=O)CNc2nc3ccc(C)c(C)c3s2)c1
+69,18,COc1cccc(NC(=O)CNc2nc3ccc(C)c(C)c3s2)c1
+69,19,COc1cccc(NC(=O)CNc2nc3ccc(C)c(C)c3s2)c1
+69,20,COc1ccccc1NC(=O)CNc1nc2cc3nc(N)sc3cc2s1
+70,0,O=C(NC(=S)Nc1cccc2ccccc12)C(O)c1ccccc1
+70,1,O=C(NCP(=O)(O)O)C1(O)CCOCC1
+70,2,O=C(NCP(=O)(O)O)C1(O)CCOCC1
+70,3,O=C(NCP(=O)(O)O)C1(O)CCOCC1
+70,4,O=C(NCP(=O)(O)O)C1(O)CCOCC1
+70,5,O=C(NCP(=O)(O)O)C1(O)CCCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NCP(=O)(O)O
+70,12,COc1ccccc1NCP(=O)(O)O
+70,13,COc1ccccc1NCP(=O)(O)O
+70,14,COc1ccccc1NCP(=O)(O)O
+70,15,COc1ccccc1NCP(=O)(O)O
+70,16,COc1ccccc1NCP(=O)(O)O
+70,17,COc1ccccc1OCP(=O)(O)O
+70,18,COc1ccccc1OCP(=O)(O)O
+70,19,COc1ccccc1OCCN(C)C
+70,20,COc1ccccc1OCCN(C)C
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,13,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,14,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,16,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,17,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,18,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+71,19,Cn1cccc1-c1ccc(Cl)cc1
+71,20,Cn1cccc1-c1ccc(Cl)cc1
+72,0,O=C(c1ccco1)N1CCOCC1
+72,1,O=C(c1ccco1)N1CCOCC1
+72,2,O=C(c1ccco1)N1CCOCC1
+72,3,O=C(c1ccco1)N1CCOCC1
+72,4,O=C(c1ccco1)N1CCOCC1
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(O)c1ccccc1Br
+72,14,COc1cc(O)c(Cl)cc1O
+72,15,COc1cc(O)c(Cl)cc1O
+72,16,COc1cc(O)c(Cl)cc1O
+72,17,COc1ccc2ccc(=O)oc2c1OC
+72,18,COc1ccc2ccc(=O)oc2c1OC
+72,19,COc1ccc2ccc(=O)oc2c1OC
+72,20,COc1cc2ccccc2cc1OC
+73,0,CC(CNC(N)=O)C(O)C(CC1CCCC1)NC(=O)C(F)(F)F
+73,1,CC(CNC(N)=O)C(O)C(CC1CCCC1)C(=O)O
+73,2,CC(CNC(N)=O)C(O)(CC(C)(C)C)C(F)(F)F
+73,3,CC(CNC(N)=O)C(O)(CC(F)(F)F)C(F)(F)F
+73,4,CC(C)NCC(C)NC(=O)NCC(F)(F)F
+73,5,CC(C)NCC(C)NC(=O)NCC(F)(F)F
+73,6,CC(C)NCC(C)NC(=O)c1cnc(O)cn1
+73,7,CC(C)NCC(C)NC(=O)c1cnc(O)cn1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)c1cnccn1
+73,13,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,14,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,15,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,16,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,17,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,18,CCCN(CCNC(C)=O)C1CCc2cccnc2C1
+73,19,CCCN(CCNC(C)=O)C1CCc2cccnc2C1
+73,20,CCCNC(=O)Cn1nnc(-c2ccccc2)n1
+74,0,Cn1c(=O)n(CC(C)(C)C)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc21
+74,1,Cn1c(=O)n(CC(C)(C)C)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc21
+74,2,Cn1c(=O)n(CC(C)(C)C)c2ccc(Nc3ncnc4cccc(O)c34)cc21
+74,3,Cn1c(=O)n(CC(C)(C)C)c2ccc(Nc3ncnc4cccc(O)c34)cc21
+74,4,Cn1c(=O)n(CC(=O)NCC2COc3ccccc3O2)c2cc(C(F)(F)F)ccc21
+74,5,CN1C(=O)N(CC(=O)NCc2ccc3c(c2)OCCO3)C(=O)C12CCCCC2
+74,6,CN1C(=O)N(Cc2ccccc2)CC1C(=O)NCc1ccc2ccccc2n1
+74,7,CN1CCN(CCCN2C(=O)c3ccccc3C2=O)C(=O)C1(C)C
+74,8,CN1CC(C)(C)N(CCCn2c3c(c4ccccc42)CCCC3)C(=O)C1(C)C
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,15,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,16,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,17,CN1CCN(CCCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)CC1
+74,18,CN1CCN(CCCn2ccc3c4ccccc4ccc32)CC1
+74,19,CN1CCN(CCCn2ccc3c4ccccc4ccc32)CC1
+74,20,CN1CCN(CCCn2ccc3c4ccccc4ccc32)CC1
+75,0,CN(C)C=C(NC(=O)c1c(F)cccc1F)c1ccccc1
+75,1,CN(C)C=C(NC(=O)c1c(F)cccc1F)c1ccccc1
+75,2,CN(C)C=C(C(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1
+75,3,CN(C)C=C[N+](=O)[O-]
+75,4,CN(C)C=C[N+](=O)[O-]
+75,5,CNC(=O)NC1(c2ccccc2F)CCCCC1
+75,6,CNC(=O)NC1(c2ccccc2F)CCCCC1
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,15,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,16,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,17,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,18,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,19,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,20,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+76,0,C[n+]1noc([O-])c1CCCc1ccccc1
+76,1,C[n+]1noc([O-])c1CCCc1ccccc1
+76,2,C[n+]1noc([O-])c1CCCc1ccccc1
+76,3,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,4,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,5,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,6,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,20,O=c1oc2ccccc2cc1Cc1ccccc1
+77,0,O=C(Cc1ccccc1Cl)N1CCN(CC(O)c2ccco2)CC1
+77,1,O=C(Cc1ccccc1Cl)N1CCN(Cc2ccco2)C(CCO)C1
+77,2,O=C(Cc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,3,O=C(Cc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,4,O=C(Cc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,5,O=C(Cc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,6,O=C(Cc1ccccc1Cl)NCCSC(=S)N1CCCCC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,8,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(Br)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(Br)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,19,O=C(NCCc1ccccc1Cl)c1cccs1
+77,20,O=C(NCCc1ccccc1Cl)c1cccs1
+78,0,CC(C)C(N)C(=O)OCC1(CO)CCCCC1C(C)(C)C
+78,1,CC(C)C(N)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
+78,2,CC(C)(C)C(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,3,CC(C)(C)C(=O)NC1CC(c2ccc(F)cc2)C2CCCCC2(C(N)=O)C1
+78,4,CC(C)(C)C(=O)NC1CC(c2ccc(F)cc2)C2CCCCC2(C(N)=O)C1
+78,5,CC(C)(C)C(=O)NC1CC(C(=O)O)C(O)C(N)C1O
+78,6,CC(C)(C)NC(=O)C(c1cccnc1)N1CCC(Oc2ccc(F)cc2)CC1
+78,7,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N1CCC(O)CC1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCc2cc3c(cc2C1)OCO3
+78,14,CC(C)(C)NC(=O)C1CCc2cc3c(cc2C1)OCO3
+78,15,CC(C)(C)NC(=O)C1CCc2cc3c(cc2C1)OCO3
+78,16,CC(C)(C)NC(=O)C1CCc2cc3c(cc2C1)OCO3
+78,17,CC(C)(C)NC(=O)C1CCc2cc3c(cc2C1)OCO3
+78,18,CC(C)(C)NCC(=O)Nc1ccc2c(c1)OCO2
+78,19,CCOC(=O)CCn1nc(C)cc1Br
+78,20,CCOC(=O)CCn1nc(C)cc1Br
+79,0,CC1(C)OC(C(=O)NCc2ccccc2)=CC1c1ccccc1
+79,1,CC(C)=CC(CC(C)C)NC(=O)C1CCCCC1
+79,2,CC(C)=CC(CC(C)C)NS(=O)(=O)c1ccccc1
+79,3,CC(C)=CC(CC(C)C)NS(=O)(=O)c1ccccc1
+79,4,CC(C)=CC(CC(C)C)NS(=O)(=O)c1ccccc1
+79,5,CC(C)=CC(Cc1ccccc1)NC(=O)C1CCCCC1
+79,6,CC(C)=CC(Cc1ccccc1)NC(=O)C1CCCCC1
+79,7,CC(C)=CCC1CCCC(C=O)C1
+79,8,CC(C)=CCc1c(C)[nH][nH]c1=O
+79,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+79,14,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,15,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,16,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,17,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,18,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,19,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,20,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+80,0,COc1cc(C(=O)NC(CC(=O)O)c2ccccc2)cc(OC)c1OC
+80,1,COc1cc(C(=O)NC(CC(=O)O)c2ccccc2)cc(OC)c1OC
+80,2,COc1cc(Cl)cc(C(=O)NC(CC(=O)O)C(=O)O)c1O
+80,3,COc1cc(Cl)cc(C(=O)NC(CC(=O)O)C(=O)O)c1O
+80,4,COc1ccc(Cl)c(C(=O)NCC(c2cccs2)N(C)C)c1
+80,5,COc1ccc(Cl)c(NC(=O)CC(=O)Nc2nnc(C(C)C)s2)c1
+80,6,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,7,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2nncs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,16,COc1cccc(OC)c1C=CC(=O)c1cccs1
+80,17,COc1cccc(OC)c1C=CC(=O)c1cccs1
+80,18,COc1cccc(OC)c1C=CC(=O)c1cccs1
+80,19,COc1cccc(OCCC(=O)Nc2nncs2)c1
+80,20,COc1cccc(OCCC(=O)Nc2nncs2)c1
+81,0,COc1cc2ncnc(NC(CNC(=O)c3cccc(OC(F)(F)F)c3)c3ccccc3)c2cc1OC
+81,1,COc1cccc(NC(=O)N(C)CC2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N(C(C)CO)CC2C)c1
+81,2,COc1cccc(NC(=O)N(C)CC2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N(C(C)CO)CC2C)c1
+81,3,COc1cccc(NC(=O)N(C)CC2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N(C(C)CO)CC2C)c1
+81,4,COc1cccc(NC(=O)N(C)CC2Oc3ccccc3C3C(=CC(=O)N(C(C)CO)CC2C)N(C)c2ccccc23)c1
+81,5,COc1cccc(NC(=O)N(C)CC2Oc3ccccc3C3C(=CC(=O)N(C(C)CO)CC2C)N(C)c2ccccc23)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,18,COc1ccccc1NCNC(=O)c1ccc2cc(C(=N)N)ccc2c1
+81,19,COc1ccccc1NCNC(=O)c1ccc2cc(C(=N)N)ccc2c1
+81,20,COc1ccccc1NCNC(=O)c1ccc2cc(C(=N)N)ccc2c1
+82,0,Fc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
+82,1,Fc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
+82,2,Fc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
+82,3,Clc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
+82,4,Clc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
+82,5,Clc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
+82,6,COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1
+82,7,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,13,c1ccc(-c2csc(-c3ccccc3)n2)cc1
+82,14,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,15,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,16,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,17,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,18,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,19,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+82,20,c1ccc(-c2ccc(-c3cccs3)cc2)cc1
+83,0,CC(C)CN(CC(C)C)C(=O)c1cnc(Cl)cn1
+83,1,CC(C)Cn1nnnc1C(c1ccco1)N1CCOCC1
+83,2,CN(C(=O)c1nnn(CC(C)(C)Cn2nnc(C3CC(C)(C)CC4(CCCCC4)C3)n2)n1)C1CCCCC1
+83,3,CN(C(=O)c1nnn(CC(C)(C)Cn2nnc(C3CC(C)(C)CC4(CCCCC4)C3)n2)n1)C1CCCCC1
+83,4,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)Cn1nnc(C2CC3(CCCCC3)CC3(CCCN3)C2)n1
+83,5,CN(C)C(=O)c1nnn(CC(C)(C)Cn2nnc(C3CCCC4(CCCCC4)C3)n2)n1
+83,6,CN(C)C(=O)c1nnn(CC(C)(C)Cn2nnc(C3CCCC4(CCCCC4)C3)n2)n1
+83,7,CN(C)C(=O)c1nnn(CC(C)(C)Cn2nnc(C3CCCC4(CCCCC4)C3)n2)n1
+83,8,CN(C)C(=O)c1nnn(CC(C)(C)Cn2nnc(C3CCCC4(CCCCC4)C3)n2)n1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,13,CCCc1nnc(NC(=O)c2c(Cl)nc3ccccc3c2O)s1
+83,14,CCCc1nnc(NC(=O)c2c(Cl)nc3ccccc3c2O)s1
+83,15,CCCc1nnc(NC(=O)c2c(Cl)nc(Cl)c(Cl)c2Cl)s1
+83,16,CCCc1nnc(NC(=O)c2c(Cl)nc(Cl)c(Cl)c2Cl)s1
+83,17,CCCc1nnc(NC(=O)c2c(Cl)nc(Cl)c(Cl)c2Cl)s1
+83,18,CCCCn1nnnc1-c1cncc(Br)c1
+83,19,CCCCn1nnc(-c2sccc2Cl)n1
+83,20,CCCCn1nnc(-c2sccc2Cl)n1
+84,0,CC(N)C(O)c1cc(Cl)c(C(F)(F)F)c(Cl)c1
+84,1,CC(N)C(O)c1cc(Cl)c(C(F)(F)F)c(Cl)c1
+84,2,CC(N)(C(=O)OCCc1cccc(Cl)c1)C(O)c1cccc(Cl)c1
+84,3,CCS(=O)(=O)NC(c1cc(Cl)ccc1O)C(C)(C)C
+84,4,CCS(=O)(=O)NC(c1cc(Cl)ccc1O)C(C)(C)C
+84,5,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,6,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,7,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,8,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,18,CCSCCOc1ccc(Cl)cc1Cl
+84,19,CCSCCOc1ccc(Cl)cc1Cl
+84,20,CCSCCOc1ccc(Cl)cc1Cl
+85,0,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CC(CO)C(CN2CCc3ccncc3C2)C1
+85,1,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CC(CO)C(CN2CCc3ccncc3C2)C1
+85,2,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CC(CO)C(CN2CCc3ccncc3C2)C1
+85,3,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CCCC1c1ccc2ccccc2n1
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,12,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,13,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,14,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,15,COc1ccc(C2C3=C(CCCC3=O)N(NC(=O)c3ccco3)C(=N)C2C#N)cc1
+85,16,COc1ccc(C2C3=C(CCCC3=O)N(Nc3ccc(Cl)cc3)C(=N)C2C#N)cc1
+85,17,COc1cccc(OC)c1C1=NCC(=O)Nc2ccc(Br)cc21
+85,18,COc1cccc(OC)c1C1=NCC(=O)Nc2ccc(Br)cc21
+85,19,COc1cccc(OC)c1C1=NCC(=O)Nc2ccc(Br)cc21
+85,20,COc1cc2c(cc1OC)C(c1c[nH]c3ccc(Br)cc13)C(=O)NC2=O
+86,0,CN1CCC(c2ccccc2)(c2ccc(OCC(=O)O)c(F)c2)CC1
+86,1,CN1CCC(c2ccccc2)(c2ccc(OCC(=O)O)c(F)c2)CC1
+86,2,CN1CCC2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2(C(=O)O)C1
+86,3,Cc1c(C(=O)c2ccc(O)cc2)c(C(=O)O)c2cc(-c3ccc(F)cc3)ccn12
+86,4,Cc1c(C(=O)c2ccc(O)cc2)cc(C(=O)c2ccc(F)cc2)n1-c1ccccc1
+86,5,Cc1c(C(=O)c2ccc(O)cc2)cc(C(=O)c2ccc(F)cc2)n1-c1ccccc1
+86,6,COc1ccc(C2CN(S(=O)(=O)c3ccccc3OC)CC2C(=O)O)cc1
+86,7,COc1ccc(C2CN(S(=O)(=O)c3ccccc3OC)CC2C(=O)O)cc1
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)c(O)c1
+86,14,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)c(O)c1
+86,15,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+86,16,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+86,17,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+86,18,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+86,19,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+86,20,CCSc1ccccc1-c1cccc2c1C(=O)C=CC2=O
+87,0,O=C(Cn1c(=O)n(CC(O)c2ccccc2)c2ccccc21)NCc1ccccc1
+87,1,O=C(Cn1c(=O)n(Cc2ccccc2)c2ccccc21)NCC(O)c1ccccc1
+87,2,O=C(Cn1c(=O)n(Cc2ccccc2)c2ccccc21)NCC(O)c1ccccc1
+87,3,O=C(NN=CC(NCc1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
+87,4,O=C(NN=CC(NCc1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
+87,5,O=C(NCC(c1ccccc1)N1CCCC1)C(O)(Cc1ccccc1)C(F)(F)F
+87,6,COc1c(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc(C(F)(F)F)cc1[N+](=O)[O-]
+87,7,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,8,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=Cc1ccc(C(=O)O)cc1
+87,16,COc1ccccc1NC(=O)CC[N+](C)(C)C
+87,17,COc1ccccc1NC(=O)CC[N+](C)(C)C
+87,18,COc1ccccc1NC(=O)CC[n+]1ccc2ccccc2c1
+87,19,COc1ccccc1Nc1nnc(CC(=O)O)s1
+87,20,COc1ccccc1Nc1nnc(CS(=O)(=O)c2ccc(C)cc2)s1
+88,0,O=C(CN1C(=O)c2ccccc2C1=O)NC(Cc1c[nH]c2c(O)c(C(=O)O)c(O)cc12)C(=O)O
+88,1,O=C(O)CCc1cc(O)c2[nH]cc(CC(NC(=O)CN3C(=O)c4ccccc4C3=O)C(=O)O)c2c1
+88,2,O=C(CN1C(=O)c2ccccc2C1=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)OCC(Cc1ccccc1)C(=O)O
+88,3,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCCC(c2ccccc2)c2ccccc2)c1
+88,4,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCCc2ccccc2)c1
+88,5,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,6,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,7,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,8,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,14,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc2c(c1)OCO2
+88,15,O=C(c1ccc2c(c1)C(=O)N(CCc1cccc(Br)c1)C2=O)N1CCN(c2ccccc2O)CC1
+88,16,O=C(c1ccc2c(c1)C(=O)N(CCc1cccc(Br)c1)C2=O)N1CCN(c2ccc(F)cc2)CC1
+88,17,O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1-c1cccc(C(F)(F)F)c1
+88,18,O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1-c1cccc(C(F)(F)F)c1
+88,19,COc1cc(C=CC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2OC)C3=O)ccc1O
+88,20,COc1cc(C=CC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2OC)C3=O)ccc1O
+89,0,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1C1(C(F)(F)F)CC1
+89,1,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,2,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,3,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,4,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,5,O=C1N(CC2(c3ccccc3)CC2)CCN1c1ccccc1F
+89,6,O=c1[nH]c2c(O)cccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2c(O)cccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2c(O)cccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,12,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,13,O=C1NC(=S)NC1=Cc1cccc(O)c1
+89,14,O=C1NC(=S)NC1=Cc1cccc(O)c1
+89,15,O=C1NC(=S)NC1=Cc1ccc(O)cc1
+89,16,O=C1NC(=S)NC1=Cc1ccc(O)cc1
+89,17,O=C1NC(=S)NC1=Cc1ccc(F)cc1
+89,18,O=C1NC(=S)NC1=Cc1ccc(F)cc1
+89,19,O=C1NC(=S)NC1=Cc1ccc(F)cc1
+89,20,O=C1CN(Cc2ccc(Cl)cc2Cl)CC(=O)N1
+90,0,COc1ccc2c(c1)C(OC(C)=O)C1(CCCC3(CC(=O)N(CCO)C3=O)C1)N2C(=O)OC(C)(C)C
+90,1,COc1ccc(S(=O)(=O)N(C(C)C)C(C)C(=O)O)cc1
+90,2,COc1ccc(S(=O)(=O)N(C(C)C)C(C)C(=O)O)cc1
+90,3,COc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1
+90,4,COc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1
+90,5,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,6,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,7,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,8,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,12,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,13,COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1
+90,14,COc1cccc(OC(=O)c2ccc3ccccc3c2)c1
+90,15,COc1cccc(OC(=O)c2ccc3ccccc3c2)c1
+90,16,COc1cccc(OC(=O)c2ccc3ccccc3c2)c1
+90,17,COc1cccc(OC(=O)c2ccc3ccccc3c2)c1
+90,18,COc1cccc(Oc2ccc3ccccc3c2)c1
+90,19,COc1cccc(Oc2ccc3ccccc3c2)c1
+90,20,COc1cccc(Oc2ccc3ccccc3c2)c1
+91,0,C[S+]([O-])C(CO)C(O)C(O)C(O)CC(CO)C1CCC(CCC=Cc2ccc(O)cc2)O1
+91,1,C[S+]([O-])C(C#CC(O)CO)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
+91,2,C[S+]([O-])C(C#CC(O)CO)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
+91,3,O=P(O)(OCC1OC(C(F)(F)P(=O)(O)O)C(O)C(O)C1O)OP(=O)(O)OC1OC(CO)C(O)C(O)C1O
+91,4,O=P(O)(OCC1OC(C(F)(F)P(=O)(O)O)C(O)C(O)C1O)OP(=O)(O)OC1OC(CO)C(O)C(O)C1O
+91,5,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)c2ccc(C(F)(F)P(=O)(O)O)cc2)C(O)C1O
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COC(=O)C(O)c1ccccc1
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COC(=O)C(O)c1ccccc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,12,CS(=O)(=O)CC1Sc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2C1OC(=O)c1ccc(C(F)(F)F)cc1
+91,13,CS(=O)(=O)CC1SCc2nc(O)nc(OCc3ccc(C(F)(F)F)cc3)c21
+91,14,CS(=O)(=O)CC1SCc2nc(O)nc(OCc3ccc(F)c(F)c3)c21
+91,15,O=C(C1=C(O)C(C#Cc2ccc(O)cc2)C(O)C(=O)O1)c1ccc(F)c(F)c1
+91,16,O=C(C1=C(O)C(C#Cc2ccc(O)cc2)C(O)C(=O)O1)c1ccc(F)c(F)c1
+91,17,O=C(C1=C(O)C(C#Cc2ccc(O)cc2)C(O)C(=O)O1)c1ccc(F)c(F)c1
+91,18,O=C(C1=C(O)C(C#Cc2ccc(O)cc2)C(O)C(=O)O1)c1ccc(F)c(F)c1
+91,19,O=C(CSc1nc(O)cc(-c2ccc(F)c(Br)c2)n1)c1ccc(F)cc1
+91,20,O=C(CSc1nc(O)cc(-c2ccc(Br)cc2)n1)c1ccc(F)cc1
+92,0,CC(C)c1nn(-c2cccc(C(=O)NCC(N)Cc3ccccc3)c2)c(=O)n1-c1ccccc1
+92,1,CC(C)c1nn(-c2cccc(C(=O)NCC(N)Cc3ccccc3)c2)c(=O)n1-c1ccccc1
+92,2,CC(C)c1nn(-c2cccc(C(=O)NCC(N)Cc3ccccc3)c2)c(=O)n1-c1ccccc1
+92,3,CC(C)c1nn(-c2cccc(C(=O)NCC(C)(C)C)c2)c(=O)n1-c1ccccc1
+92,4,CC(C)C(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(C(F)(F)F)c1
+92,5,CC(C)C(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(-c2ccsc2)c1
+92,6,CC(C)C(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(-c2ccsc2)c1
+92,7,CC(C)Cn1c(C2(c3cccc(-n4cccn4)c3)CCOCC2)n[nH]c1=S
+92,8,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+92,12,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccc2ccccc2c1
+92,13,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccc2ccccc2c1
+92,14,CCC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1
+92,15,CCC(C)Nc1ncnc2ccc(-c3cnc(-c4ccccc4)s3)cc12
+92,16,CCC(C)Nc1ncnc2ccc(-c3cnc(-c4ccccc4)s3)cc12
+92,17,CCC(C)Nc1ncnc2ccc(-c3csc(C(=N)N)c3)cc12
+92,18,CCC(C)Nc1ncnc2ccc(-c3csc(C(=N)N)c3)cc12
+92,19,CCC(C)Nc1ncnc2ccc(-c3csc(C(=N)N)c3)cc12
+92,20,CCC(C)Nc1ncnc2ccc(-c3csc(C(=N)N)c3)cc12
+93,0,CN1CC(C(N)=O)=C(C2CN(C(=O)Cn3ccnc3)c3ccccc32)C1=O
+93,1,CN1CC(C(N)=O)=C(C2CN(Cc3nccn3C)c3ccccc32)C1=O
+93,2,CN1CC(C(N)=O)=C(C2CN(Cc3nccn3C)c3ccccc32)C1=O
+93,3,CN1CC(CN2CCN(CC(F)(F)F)CC2)=C(C(N)=O)C1
+93,4,Cn1nnc(-c2ccnc(N3CCC(NCC(C)(C)O)C3)n2)n1
+93,5,Cn1nnc(-c2ccnc(N3CCC(NCC(C)(C)O)C3)n2)n1
+93,6,CN(C)CCCNc1nc(-c2cn(C)c3ccccc23)nc2c1ncn2C
+93,7,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,14,O=c1c2sc3ccccc3c2nc(NCc2cccnc2)n1Cc1ccc2c(c1)OCO2
+93,15,COc1ccc2c(NCCNC(=O)c3cccs3)nc(N3CCCC3)nc2n1
+93,16,COc1ccc2c(NCCn3ccnc3C)nc(N3CCCC3)nc2n1
+93,17,COc1ccc2c(NCCn3ccnc3C)ncnc2n1
+93,18,COc1ccc2c(NCCn3ccnc3C)ncnc2n1
+93,19,COc1ccc2c(NCCn3ccnc3)nc(-c3ccccc3)nc2n1
+93,20,COc1cccc(CN2CCc3nc(-c4ccccc4)n(C)c(=O)c3CC2)n1
+94,0,O=C(CN1CCC(O)CC1)NC(c1ccccc1)c1cc(F)cc(F)c1
+94,1,O=C(CN1CCC(O)CC1)C(O)c1ccc(F)cc1
+94,2,O=C(CN1CCC(O)CC1)C(O)c1ccc(F)cc1
+94,3,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,4,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,5,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,6,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,7,O=C(COc1ccc(F)cc1)NC(c1ccco1)C1CC1
+94,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,12,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,13,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,14,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,15,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,16,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,17,N#Cc1ccccc1NC(=O)c1ccc(Br)o1
+94,18,N#Cc1ccccc1OCc1ccc2c(c1)OCO2
+94,19,N#Cc1ccccc1OCc1ccc2c(c1)OCO2
+94,20,N#Cc1ccccc1OCc1ccc2c(c1)OCO2
+95,0,CN(CCC(=O)Nc1ccccn1)C1CCc2ccccc2C1
+95,1,CN(CCC(=O)Nc1ccccn1)C1CCc2ccccc2C1
+95,2,CN(CCC(=O)Nc1ccccn1)C1CCc2ccccc2C1
+95,3,CN(CCC(=O)Nc1ccccn1)C1CCc2ccccc2C1
+95,4,CN(CCC(=O)Nc1ccccn1)C1CCc2ccccc2C1
+95,5,CN(CCC(=O)Nc1ccccn1)C1CCc2ccccc2C1
+95,6,CN(CCCn1cccn1)C(=O)c1ccco1
+95,7,CNC(=O)c1nc(OCc2ccccn2)c2ccccc2n1
+95,8,CNC(=O)c1nc(OCc2ccccn2)c2ccccc2n1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,14,CNC(=O)c1cccc(Oc2ccccc2)n1
+95,15,CNC(=O)c1cccc(Oc2ccccc2)n1
+95,16,CNC(=O)c1cccc(Oc2ccccc2)n1
+95,17,CNC(=O)c1cccc(Oc2ccccc2)n1
+95,18,COc1ccccc1CNc1ccc(Br)cn1
+95,19,COc1ccccc1CNc1ccc(Br)cn1
+95,20,COc1ccccc1CNc1ccc(Br)cn1
+96,0,CCOC(=O)C1CN(Cc2ccccc2OC)CCS(=O)(=O)N1Cc1ccccc1OC
+96,1,CCOC(=O)C1=CN(Cc2ccccc2OC)CCC1C(N)Cc1ccccc1
+96,2,CCOC(=O)C1=CN(Cc2ccccc2OC)CCC1C(N)Cc1ccccc1
+96,3,CCOC(=O)C1=CN(Cc2ccccc2OC)c2cc(OCc3ccccc3)ccc2C1C(N)=O
+96,4,CCOC(=O)C1=CN(Cc2ccccc2OC)c2cc(OC)ccc2C1C(N)=O
+96,5,CCOc1ccc2c(c1)C(NCCC(=O)O)c1c(cccc1OC)CO2
+96,6,CCOc1ccc2c(c1)C(NCCC(=O)O)c1c(cccc1OC)CO2
+96,7,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1ccccc1OC)O2
+96,8,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1ccccc1OC)CO2
+96,9,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1ccccc1OC)CO2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,12,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,13,CCOc1ccc2c(c1)C(=Cc1c[nH]nc1-c1ccccc1)C(=O)c1ccccc1O2
+96,14,CCOc1ccc2c(c1)C(=Cc1c[nH]nc1-c1ccccc1)C(=O)c1ccccc1O2
+96,15,CCOc1ccc(-n2cc(Cc3c[nH]c4cc(OC)ccc34)nn2)cc1
+96,16,CCOc1ccc(-n2cc(Cc3c[nH]c4cc(OC)ccc34)nn2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..d111c299987dc3241a663114b3ac79f9dcd753b0
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/manipulated_data/direction_9.csv
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+12,3,O=C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,4,O=C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
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+14,1,N=C(N)NCCc1nc2ccccc2s1
+14,2,CN(C)CCCN1Cc2ccccc2NCCC1=O
+14,3,CN(C)CCCn1sc2ccccc2c1=O
+14,4,CN(C)CCCn1sc2ccccc2c1=O
+14,5,CN(C)CCCn1sc2ccccc2c1=O
+14,6,CN(C)CCCn1sc2ccccc2c1=O
+14,7,CN(C)CCCn1sc2ccccc2c1=O
+14,8,CN(C)CCCn1sc2ccccc2c1=O
+14,9,CN(C)CCCn1sc2ccccc2c1=O
+14,10,CN(C)CCCn1sc2ccccc2c1=O
+14,11,CN(C)CCCn1sc2ccccc2c1=O
+14,12,CN(C)CCCn1sc2ccccc2c1=O
+14,13,CN(C)CCC1CCN(C)C1
+14,14,CN(C)CCC1CCN(C)C1
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+14,16,CN(C)CCC1CCN(S(C)(=O)=O)C1
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+15,2,O=C(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1
+15,3,O=C(CCC(=O)NCc1ccccc1)NCCN1CCOCC1
+15,4,O=C(CCC(=O)NCc1ccccc1)NCCN1CCOCC1
+15,5,O=C(CCC(=O)NCc1ccccc1)NCCN1CCN(c2ccc(F)cc2)CC1
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+16,8,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,9,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,10,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,11,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,12,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,13,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+16,14,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
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+18,2,O=C1NC(=O)C(Nc2ccc(F)c(F)c2)=C1Cc1ccc(NC(=O)c2ccc(I)cc2)cc1
+18,3,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCn1cc(-c2ccc(F)c(F)c2)nn1
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+41,7,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OCCC3C12C
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+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
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+42,12,O=[N+]([O-])c1cn(CC2CC2)cn1
+42,13,O=[N+]([O-])c1cn(Cc2ccco2)cn1
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+42,18,Cn1cnnc1SCC(=O)NC1CC1
+42,19,Cn1cnnc1SCC(=O)N1CCCCC1
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+43,4,O=C(NCc1ccccc1)N1CCCC1
+43,5,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCC1
+43,6,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCC1
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+44,4,O=C(NCCCc1ccccc1)c1ccccc1
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+44,6,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,7,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,8,O=C(NCCCc1ccccc1)Oc1ccccc1
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+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
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+46,19,Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)no1
+46,20,Cc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)no1
+47,0,NC(CCC(=O)NCCc1ccccc1F)(C(=O)O)C(F)(F)F
+47,1,NC(CCC(=O)NCCc1ccccc1F)(C(=O)O)C(F)(F)F
+47,2,CN(CCCCC(=O)C(F)(F)F)Cc1ccccc1[N+](=O)[O-]
+47,3,CN(CCCCC(=O)C(F)(F)F)Cc1ccccc1[N+](=O)[O-]
+47,4,CN(CCCCC(=O)C(F)(F)F)Cc1ccccc1[N+](=O)[O-]
+47,5,CN(CCCCC(=O)C(F)(F)F)Cc1ccccc1[N+](=O)[O-]
+47,6,CN(CCCC(C)(C)C)C(=O)Cc1ccccc1F
+47,7,CN(CCCC(C)(C)C)C(=O)Cc1ccccc1F
+47,8,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,9,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
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+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
+47,13,NC(CCS)C(=O)NC(CCC(=O)O)C(=O)O
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+47,15,NC(CS)CCC(Cc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
+47,16,NC(CS)C(=O)CCc1ccccc1C(F)(F)F
+47,17,NC(CS)C(=O)CCc1ccccc1C(F)(F)F
+47,18,NC(CS)C(=O)CCc1ccccc1S(N)(=O)=O
+47,19,NC(CS)CSC(CCc1ccccc1)c1ccccc1C(F)(F)F
+47,20,NC(CS)CSC(CCc1ccccc1)c1ccccc1C(F)(F)F
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+48,2,OCCCC(c1ccccc1)C(F)(F)F
+48,3,OCCCC(c1ccccc1)C(F)(F)F
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+48,12,OCCC(c1ccccc1)c1ccccc1
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+48,15,O=P(O)(O)C(CCO)c1ccccc1
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+49,0,CN(C)CCNC(=O)C=Cc1ccc(NCCNCCCNC(=O)c2ccc(Cl)cc2)c(Cl)c1
+49,1,CC(C)N(CCCCCCOc1ccc(C(=O)NCCCNCCNc2ccc(C=CC(=O)NCCN(C)C)cc2)cc1)CCCCNc1ccnc2cc(Cl)ccc12
+49,2,CN(C)CCNC(=O)C=Cc1ccc(NCCNc2ccnc3cc(Cl)ccc23)cc1
+49,3,CN(C)CCNC(=O)C=Cc1ccc(NCCNc2ccnc3cc(Cl)ccc23)cc1
+49,4,CN(C)CCN(C)CCNCCCNc1c2ccc(Cl)cc2nc2ccc(OCc3ccccc3)cc12
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+49,6,CN(C)CCN(C)CCNCc1ccc(OCCn2c(=O)ccc3ccccc32)c(C#N)c1
+49,7,CN(C)CCN(C)CCOc1ccc(CNCCc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
+49,8,CC(N)C(=O)NCCNCc1ccc(C=Cc2ccc(OCCN3CCOCC3)cc2)cc1
+49,9,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,12,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,13,CC(O)C(N)CNCc1ccc(CNc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
+49,14,CC(O)C(N)CNCc1ccc(CN=c2c(N3CCC(COC(=O)NCc4ccccc4)CC3)c(O)c2=O)cc1
+49,15,CC(O)C(N)CNCc1ccc(CN=c2c(N3CCC(COC(=O)NCc4ccccc4)CC3)c(O)c2=O)cc1
+49,16,CC(O)C(N)CNCc1ccc(OCCn2ccnc2C=NOCCCN2CCCCC2)cc1
+49,17,CC(O)C(N)CNc1ccc(C=NNc2nc(-c3ccc(OCc4ccccc4)cc3)cs2)cc1
+49,18,CC(O)C(NCCN=c1[nH]c2ccccc2cc1C=NNc1ccc(C(F)(F)F)cc1)C(=O)O
+49,19,CC(O)C1CN(Cc2ccc(OCCNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc2)CCN1Cc1ccccc1
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+50,14,COc1ccc(NC(C)C(=O)O)cc1Cl
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+50,19,COc1ccc(NC(C)=O)cc1N(C)c1ncccc1O
+50,20,COc1ccc(NC(C)=O)cc1N(C)C1CCCCC1
+51,0,NCCCNC(=O)C(N)CC(=O)O
+51,1,NCCCNC(=O)C(N)CC(=O)O
+51,2,NCCCNC(=O)C(N)CC(=O)O
+51,3,NCCCNC(=O)C(N)CC(=O)O
+51,4,NCCCNC(=O)C(N)CC(=O)O
+51,5,NCCC(N)C(=O)NCC(N)C(O)c1ccccc1
+51,6,CC(=O)NCCC(NC(=O)C(N)CC(=O)O)C(=O)O
+51,7,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,8,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCC(CO)C(N)C(=O)O
+51,12,CC(=O)NCC(CO)C(N)C(=O)O
+51,13,CC(=O)NCC(CO)NC(=N)N
+51,14,CC(=O)NCC(CO)n1ccnc1
+51,15,CC(=O)NCC(CO)n1ccnc1
+51,16,CC(=O)NCC(CS)C(N)=O
+51,17,CC(=O)NCC(CS)C(N)=O
+51,18,CC(=O)NCC(c1cccs1)N(C)C1CCCCC1
+51,19,CC(=O)NCC(c1cccs1)N(C)C1CCCCC1
+51,20,CC(=O)NCC(SC(=N)N)c1ncc[nH]1
+52,0,O=C(CCCCCC(=O)Nc1ccccc1N1CCOCC1)Nc1ccccc1F
+52,1,O=C(CCCCCNC(=O)c1ccccc1F)Nc1ccccc1C(=O)O
+52,2,O=C(CCCCCNC(=O)c1ccccc1F)Nc1ccccc1C(=O)O
+52,3,O=C(CCCCCNC(=O)c1ccccc1F)Nc1ccccc1C(=O)O
+52,4,CCCCCCCCCCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2
+52,5,COCCCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(F)c1
+52,6,COc1cc(CCCC(=O)Nc2ccccc2C(=O)Nc2cccc(F)c2)ccc1O
+52,7,COc1cc(CCCC(=O)Nc2ccccc2C(=O)NO)ccc1OCc1c(F)cccc1Cl
+52,8,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,9,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
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+52,11,COc1cc(CCC(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)ccc1O
+52,12,COc1ccc(CCC(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1
+52,13,COc1ccc(CCC(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1
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+52,15,COc1ccc(CCC(=O)Nc2ccccc2SCC(=O)N2CCOCC2)cc1
+52,16,COc1ccc(CCC(=O)Nc2ccccc2SCc2ccccc2F)cc1
+52,17,COc1ccc(CCC(=O)Nc2ccccc2Sc2nncn2C)cc1
+52,18,COc1ccc(CCC(=O)Nc2ccccc2Sc2nncn2C)cc1
+52,19,COc1ccc(CCC(=O)N2CCN(c3ccccc3OC)CC2C(=O)O)cc1
+52,20,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C)C(CN(C)C)C2)cc1
+53,0,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(F)cc2Cl)c1
+53,1,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccnc(Cl)c2)c1
+53,2,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccnc(Cl)c2)c1
+53,3,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccnc(Cl)c2)c1
+53,4,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccnc(Cl)c2)c1
+53,5,CN(C)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,6,CN(C)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,7,CN(C)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,8,CN(C)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,9,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,10,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
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+53,12,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,13,CN(C)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cn2)cc1
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+53,15,CN(C)c1ccc(S(=O)(=O)N2CCC(Oc3ccccn3)CC2)cc1
+53,16,CN(C)c1ccc(S(=O)(=O)N2CCC(Oc3ccccn3)CC2)cc1
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+53,18,CN(C)c1ccc(S(=O)(=O)N2CCC(Oc3ccccn3)CC2)cc1
+53,19,CN(C)c1ccc(S(=O)(=O)N2CCC(Oc3ccccn3)CC2)cc1
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+54,0,COc1ccc(C(=O)Nc2ccc(Br)cn2)cc1OC1CCCC1
+54,1,COc1ccc(C(=O)Nc2ccc(Br)cn2)cc1OC1CCN(C(C)=O)CC1
+54,2,COc1ccc(C(=O)Nc2ccc(OC(C)C)cn2)cc1OC
+54,3,COc1ccc(C(=O)Nc2ccc(OC(C)C)cn2)cc1OC
+54,4,COc1ccc(C(=O)Nc2ccc(OC(C)C)cn2)cc1OC
+54,5,COc1ccc(C(=O)Nc2ccc(OC(C)C)cn2)cc1S(=O)(=O)N1CCOCC1
+54,6,COc1ccc(C(=O)Nc2ccc(OC(C)C)cn2)cc1S(=O)(=O)N1CCOCC1
+54,7,COc1ccc(C(=O)Nc2ccc(OC(C)C)cn2)cc1S(=O)(=O)N1CCOCC1
+54,8,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,9,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,11,COc1ccc(C(=O)N2CCC3CC(NS(C)(=O)=O)CCC3C2)cc1OC
+54,12,COc1ccc(C(=O)N2CCCC(S(=O)(=O)N3CCc4ccccc4C3)C2)cc1OC
+54,13,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,14,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,15,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,16,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(S(=O)(=O)N2CCc3ccccc3C2)CC1
+54,17,Cc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3ccc4[nH]c(O)nc4c3)CC2)cc1
+54,18,Cc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1
+54,19,Cc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1
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+55,0,CCCc1nc2cc(-c3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)c2c(=O)n1CC(C)C
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+55,2,CCOC(=O)c1sc2nc(-c3cccnc3)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1C
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+55,4,CCOC(=O)c1c(C(C)(C)C)sc2c(N3CCN(Cc4ccc(F)cc4)CC3)nc(-c3ccncc3)nc12
+55,5,CCOC(=O)C12CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC1CN(CCc1ccccn1)C2
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+55,7,CCOC(=O)c1cnc2c(c1)nc(C(CC)CC)n2Cc1ccc(F)cc1
+55,8,CCOC(=O)c1cnc2c(c1)nc(C(CC)CC)n2Cc1ccc(F)cc1
+55,9,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,11,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+55,12,CCOC(=O)c1c(-c2nc3cc(C)ccc3[nH]2)nc2sc(C(C)(N)Cc3ccccc3)nn12
+55,13,CCOC(=O)c1c(-c2nc3cc(C)ccc3[nH]2)nc2sc(C(C)(C)N)nn12
+55,14,CCOC(=O)c1c(-c2nc3cc(C)ccc3[nH]2)nc2sc(C(C)N)nn12
+55,15,CCOC(=O)c1c(-c2nc3ccccc3[nH]2)nc2scc(-c3ccc(C(F)(F)F)cc3)n12
+55,16,CCOC(=O)c1c(-c2nc3ccccc3[nH]2)nc2scc(-c3ccc(C(F)(F)F)cc3)n12
+55,17,CCOC(=O)c1cnc2n1CCN(Cc1ccc(C(C)(C)C)cc1)C2CC
+55,18,CCOC(=O)c1cnc2n1CCN(Cc1nc(C)c(C)[nH]1)C2CC
+55,19,CCOC(=O)c1cnc2n1CCN(Cc1nc(C)c(C)[nH]1)C2CC
+55,20,CCc1nnc(SCc2nc(C(C)(C)C)n3c(-c4nc5ccccc5[nH]4)csc23)[nH]1
+56,0,CC(C)CC(NC(=O)c1csnn1)C(=O)NC(CC(=O)NCc1ccc(Cl)cc1)CC(C)(C)C
+56,1,CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)NCc1ccccc1)CC(C)(C)C
+56,2,CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)NCc1ccccc1)CC(C)(C)C
+56,3,CC(C)(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1csnn1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,4,CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccc(Cl)cc1
+56,5,CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccc(Cl)cc1
+56,6,CC(C)(C)C(CC(=O)Nc1ccc(Cl)cc1)NC(=O)C(CC(=O)O)NC(=O)Cc1ccccc1
+56,7,CC(C)(C)C(CC(=O)Nc1ccc(Cl)cc1)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
+56,8,CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCSC1
+56,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,11,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,12,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,13,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,14,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,15,CC(C)(C)C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccco1
+56,16,CC(C)(C)C(NC(=O)c1ccco1)C(=O)NCCc1ccc(C(F)(F)F)cc1
+56,17,CC(C)(C)C(NC(=O)c1ccco1)C(=O)N1CCN(CCc2ccccc2)CC1
+56,18,CC(C)(C)C(NC(=O)c1ccco1)C(=O)N1CCN(CCc2ccccc2)CC1
+56,19,CC(C)(C)C(NC(=O)c1ccco1)C(=O)N1CCN(CCc2ccccc2)CC1
+56,20,CC(C)(C)C(NC(=O)c1ccco1)c1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1
+57,0,O=S(=O)(CCC(F)(F)F)c1cccc(Nc2ccccn2)c1
+57,1,O=S(=O)(CCC(F)(F)F)c1cccc(Nc2ccccn2)c1
+57,2,O=S(=O)(CCC(F)(F)F)c1cccc(Nc2ccccn2)c1
+57,3,O=S(=O)(CCC(F)(F)F)c1cccc(Nc2ccccn2)c1
+57,4,O=S(=O)(CCc1ccccc1)Nc1ccc(Cl)cn1
+57,5,O=S(=O)(CCc1ccccc1)Nc1ccc(Cl)cn1
+57,6,O=S(=O)(CCc1ccccc1)Nc1cc(F)ccn1
+57,7,O=S(=O)(CCc1ccccc1)Nc1cc(F)ccn1
+57,8,O=S(=O)(CCc1ccccc1)Nc1cc(F)ccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(Cc1cccc(F)c1)Nc1ccc(-c2ccccc2)cn1
+57,13,O=C(Cc1cccc(F)c1)Nc1ccc(-c2ccccc2)cn1
+57,14,O=C(Cc1cccc(F)c1)Nc1ccc(-c2ccccc2)cn1
+57,15,O=C(Cc1cccc(F)c1)Nc1ccc(-c2ccccc2)cn1
+57,16,O=C(Cc1cccc(F)c1)N1CCC(c2ncc[nH]2)CC1
+57,17,O=C(Cc1cccc(O)c1)N1CCCCC1
+57,18,O=C(Cc1cccc(O)c1)N1CCc2ccccc2C1
+57,19,O=C(Cc1cccc(O)c1)N1CCc2ccccc2C1
+57,20,O=C(Cc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1
+58,0,O=C(NCCCc1ccccc1)OC(=O)c1cccc([N+](=O)[O-])c1
+58,1,O=C(NCCCc1ccccc1)OC(=O)c1cccc([N+](=O)[O-])c1
+58,2,O=C(NCCc1ccccc1)C(=O)c1ccc(O)c(O)c1
+58,3,O=C(NCCc1ccccc1)C(=O)c1ccc(O)c(O)c1
+58,4,O=C(NCCc1ccccc1)C(=O)c1ccc(O)c(O)c1
+58,5,O=C(NCCc1ccccc1)C(=O)c1ccc(O)c(O)c1
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,12,COC(=O)CSCC(=O)c1cccc(O)c1O
+58,13,COC(=O)CSCC(=O)c1cccc(O)c1
+58,14,COC(=O)CSc1c(C=O)cc(O)c(O)c1C(=O)O
+58,15,COC(=O)CSc1c(C=O)cc(O)c(O)c1C(=O)O
+58,16,COc1c(O)cc2oc(CC(=O)O)cc(=O)c2c1O
+58,17,COc1c(O)cc2occ(Cc3ccccc3O)c(=O)c2c1O
+58,18,COc1c(O)cc2occ(Cc3ccccc3O)c(=O)c2c1O
+58,19,COc1c(O)cc2occ(Cc3ccccc3O)c(=O)c2c1O
+58,20,COc1c(O)cc2occ(Cc3ccccc3O)c(=O)c2c1O
+59,0,O=C(Nc1ccc(Cl)c(Cl)c1)C(Nc1ccccc1)c1ccccc1
+59,1,O=C(Nc1ccc(Cl)c(Cl)c1)C(Nc1ccccc1)c1ccccc1
+59,2,O=C(Nc1ccc(Cl)c(Cl)c1)C(Nc1ccccc1)c1ccccc1
+59,3,O=C(Nc1ccc(Cl)c(Cl)c1)C(Nc1ccccc1)c1ccccc1
+59,4,O=C(Nc1ccc(Cl)c(Cl)c1)C(c1ccccc1)n1cncn1
+59,5,O=C(Nc1ccc(Cl)c(Cl)c1)C(c1ccccc1)n1cncn1
+59,6,O=C(Nc1ccc(Cl)c(Cl)c1)C(c1ccccc1)n1ccnc1
+59,7,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,8,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,9,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,13,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,14,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,15,COc1cccc(N(Cc2ccc(Cl)cc2)C(S)=Nc2cccnc2)c1
+59,16,COc1cccc(S(=O)(=O)N2CCN(C(C)C)CC2)c1
+59,17,Oc1cccc(OC(c2ccccc2)c2ncc[nH]2)c1
+59,18,Oc1cccc(OC(c2ccccc2)c2ncc[nH]2)c1
+59,19,O=S(=O)(c1cccc(O)c1)N1CCN(c2ccc(Cl)cc2)CC1
+59,20,O=S(=O)(c1cccc(O)c1)N1CCN(c2ccccc2)CC1
+60,0,O=C(CCCCCCCCCCP(=O)(O)C(O)CO)Nc1ccc(Cl)cc1
+60,1,O=C(CCCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,2,O=C(CCCCCCCNCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,3,O=C(CCCCCCCNCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,4,O=C(CCCCCCCNCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,5,O=C(CCCCCCCNCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,6,O=C(CCCCCCCNC(=O)c1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCS)Nc1cccc2ccccc12
+60,15,O=C(CCCCCCS)Nc1cccc2ccccc12
+60,16,O=C(CCCCCCS)Nc1cccc2ccccc12
+60,17,O=C(CCCCCS)NCCSCP(=O)(O)O
+60,18,O=C(CCCCCS)NCCSCP(=O)(O)O
+60,19,COC(=O)CCCCCN=C(S)N(C)C
+60,20,COC(=O)CCCCCN=C(S)N(C)C
+61,0,CSCCC(NC(=O)CCNC(=O)c1cccc(F)c1F)C(=O)O
+61,1,CSCCC(NC(=O)CNC(=O)c1cc(-c2cccc(F)c2)nc2ccccc12)C(=O)O
+61,2,CSCCC(=O)NCCNC(=O)c1cc(-c2cccc(F)c2)nc2ccccc12
+61,3,CSCCC(=O)NCCNC(=O)c1ccnc2cc(F)ccc12
+61,4,CSCCC(=O)NCC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+61,5,O=C(Nc1nc(CCNC(=O)C23CCC(CC2)C3)cs1)c1cccc(F)c1
+61,6,O=C(Nc1nc(CCNC(=O)C23CCC(CC2)C3)cs1)c1cccc(F)c1
+61,7,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1ccc(OC2CCCC2)cc1
+61,8,O=C(NC1CCCC(C(=O)NCCc2cn(C(=O)c3cccc(F)c3)c3ccccc23)C1)c1cccc(F)c1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,12,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,13,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,14,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,15,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,16,CNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
+61,17,CNC(=O)C1CCC(NC(=O)c2cc3cc(-c4cccc(F)c4)ccc3[nH]2)CC1
+61,18,CNC(=O)C1CCC(NC(=O)c2cc3cc(-c4cccc(F)c4)ccc3[nH]2)CC1
+61,19,Cn1cc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc(F)c3)CC2)cn1
+61,20,Cn1cc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc(F)c3)CC2)cn1
+62,0,O=C(NCCCN1CCOCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+62,1,O=C(NCCCN1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,2,O=C(NCCCn1cccn1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+62,3,O=C(NCCCn1cccn1)NS(=O)(=O)c1ccc(F)cc1
+62,4,O=C(NCCS(=O)(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
+62,5,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(C(F)(F)F)cc1
+62,6,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc(C(F)(F)F)cc1
+62,7,O=C(NCC(=O)OCc1ccc(F)cc1)NCc1ccc(F)cc1
+62,8,O=C(NCC(=O)OCc1ccccc1)NCc1ccc(F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NCc1cc2n(n1)CCNC2
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,12,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,13,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+62,14,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCC(Oc2cccnc2)CC1
+62,15,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCC(Oc2cccnc2)CC1
+62,16,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCC(Oc2cccnc2)CC1
+62,17,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCC(Oc2cccnc2)CC1
+62,18,O=C(NC1CCn2ccnc2C1)OCCSc1ccccc1
+62,19,O=C(NC1CCn2ccnc2C1)OCCSc1ccccc1
+62,20,O=C(NC1CCn2ccnc2C1)OCCSc1ccccc1
+63,0,CCCCCCCCCC(=O)NC(C(=O)O)c1ccc(Cl)cc1
+63,1,CCCCCCCCCC(=O)NC(C(=O)O)c1ccc(Cl)cc1
+63,2,CCCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,7,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,12,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,13,CCCCCC(=O)c1ccc(OCC(=O)O)cc1
+63,14,CCCCCC(=O)c1ccc(OC(F)(F)F)cc1
+63,15,CCCCCC(=O)c1ccc(OC(F)(F)F)cc1
+63,16,CCCCC(=O)c1ccc(OCC(=O)O)c(Cl)c1
+63,17,CCC(C)(C)c1ccc(C(=O)NC(C)c2ccc(O)cc2)cc1
+63,18,CCC(C)(C)c1ccc(C(=O)NC(=N)N)cc1
+63,19,CCC(C)(C)c1ccc(C(=O)NC(=N)N)cc1
+63,20,CCC(C)(C)c1ccc(S(=O)(=O)NC(C)C(=O)O)cc1
+64,0,CCC(C)(CC)C(=O)NCc1ccccc1
+64,1,CCC(C)(CC)C(=O)NCc1ccccc1
+64,2,CCC(C)(CC)C(=O)NCc1ccccc1
+64,3,CCC(C)(CC)C(=O)NCc1ccccc1
+64,4,CCC(C)C(C)CN
+64,5,CCC(C)C(C)CN
+64,6,CCC(C)C(C)CN
+64,7,CCC(C)C(C)NCc1ccccc1
+64,8,CCC(C)C(C)NCc1ccccc1
+64,9,CCC(C)C(C)NCc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CC(=O)CCN(C)Cc1ccccc1
+64,20,CC(=O)CCN(C)Cc1ccccc1
+65,0,CCCCCCCC(=O)NCC(C)(C)C
+65,1,CCCCCCC(=O)NCCC(C)C
+65,2,CCCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,3,CCCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,4,CCCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,5,CCCCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,6,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,14,CCCCN(CCC(C)C)C(=O)c1ccc2ccccc2c1
+65,15,CCCCOC(=O)c1ccccc1CC(C)C
+65,16,CCCCOC(=O)c1ccccc1CC(C)C
+65,17,CCCC(=O)Oc1c(C)cccc1CC(C)C
+65,18,CCCC(O)c1ccccc1C(=O)c1ccccc1
+65,19,CCCC(O)c1ccccc1C(=O)c1ccccc1
+65,20,CCCC(O)c1ccccc1C(=O)c1ccccc1
+66,0,COc1ccc(CNc2c(NCCCN3CCOCC3)c(=O)c2=O)cc1
+66,1,COc1ccc(CNc2c(NCCCN3CCOCC3)c(=O)c2=O)cc1
+66,2,COc1ccc(CNc2c(NCC(C)NCc3ccccc3Cl)c(=O)c2=O)cc1
+66,3,COc1ccc(CNc2c(NCC(C)NCc3ccccc3Cl)c(=O)c2=O)cc1
+66,4,CCOc1ccc(CN2CCCN2CC(=O)Nc2ccccc2C(F)(F)F)cc1OCC
+66,5,CCOc1ccc2nc(NCCCNc3cc(C)nc4c(C)c(C)nn34)sc2c1
+66,6,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)C)s3)nc3ccccc23)cc1
+66,7,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)C)s3)nc3ccccc23)cc1
+66,8,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,12,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,13,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,14,CCOc1ccc(N2CC(CNC(=O)c3nonc3C)CC2=O)cc1
+66,15,CCOc1ccc(N2CCC(CNc3nncc(-c4c(C)cc(C)cc4C)n3)C2)cc1
+66,16,CCOc1ccc(N2CCC(CNc3nncc(-c4c(C)cc(C)cc4C)n3)C2)cc1
+66,17,CCOc1ccc(-n2c(CN3C(=O)c4ccccc4C3c3ccccc3OC)nnc2SCC)cc1
+66,18,CCOc1ccc(-n2c(CN3C(=O)c4ccccc4C3c3ccccc3OC)nnc2SCC)cc1
+66,19,CCOc1ccc(-n2c(CN3C(=O)c4ccccc4C3c3ccccc3OC)nnc2SCC)cc1
+66,20,CCOc1ccc(-n2c(CN3C(=O)c4ccccc4C3c3ccccc3OC)nnc2SCC)cc1
+67,0,O=C(O)CCNCC(O)CNC(=O)c1ccccc1
+67,1,O=C(O)CCNCC(O)CNC(=O)c1ccccc1
+67,2,O=C(O)CNCCCNC(=S)NC1CCCCC1
+67,3,O=C(O)CNCCNCC(O)COc1ccccc1
+67,4,O=C(O)CNCCNCC(O)COc1ccccc1
+67,5,COCCCNC(=O)NCC(O)c1ccccc1
+67,6,COCCCNC(=O)NCC(O)c1ccccc1
+67,7,COC(=O)CCNC(N)=NCCO
+67,8,COC(=O)CCNC(N)=NCCO
+67,9,COC(=O)CCNC(N)=NCC1CCOC1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)COCCN(CCO)C(C)C
+67,15,COC(=O)COCCN(CCO)C(C)C
+67,16,COC(=O)COCCN(CCO)c1ccccc1
+67,17,COC(=O)COCCN(CCO)c1ccccc1
+67,18,COC(=O)COCCN(CCO)c1ccccc1
+67,19,COC(=O)COCCN(CCO)c1ccccc1
+67,20,COC(=O)COCCN(CCO)c1ccccc1
+68,0,CCC(CC)CC(=O)Nc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)n1
+68,1,CCC(CC)CC(=O)Nc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)n1
+68,2,CCC(CC)C(=O)Nc1cc(NCCc2ccc(Cl)cc2Cl)cc(NCCc2ccc(OC)c(OC)c2)n1
+68,3,CCC(CC)C(=O)Nc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(NCC2CC2)n1
+68,4,CCC(CC)C(=O)Nc1cc2c(ncn2CCCOC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
+68,5,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,6,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(F)(F)F)c(OC)c3)CC2)n1
+68,8,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,9,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Sc4cccc(Cl)c4)nc4ccncc43)c2)CC1
+68,13,CCC(CC)c1nccn1Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1
+68,14,CCC(CC)c1nccn1Cc1ccc(OCCN2CCN(C(=O)c3ccccc3Cl)CC2)cc1
+68,15,CCC(CC)c1nccn1C1CCN(CCCOc2cccc(NC(=O)c3ccc(Cl)cc3)c2)CC1
+68,16,CCC(CC)c1nccn1C1CCN(CCCOc2cccc(NC(=O)c3ccc(Cl)cc3)c2)CC1
+68,17,CCC(=O)c1ccccc1N1CCN(CCCN2CCC(c3c[nH]c4ccc(OC)cc34)CC2)CC1
+68,18,CCC(=O)c1ccccc1N1CCN(CCCN2CCC(c3c[nH]c4ccc(OC)cc34)CC2)CC1
+68,19,CCC(=O)c1ccccc1N1CCN(CCCOc2ccc3nc(-c4ccc(C)o4)[nH]c3c2)CC1
+68,20,CCC(=O)c1ccc2nc(CN3CCN(CCO)CC3)n(Cc3cccc(OCCO)c3)c2c1
+69,0,O=C(C=Cc1ccc(Cl)cc1)Nc1nc2ccc(C(=O)NCCN3CCOCC3)cc2s1
+69,1,O=C(CN1CCOCC1)Nc1nc2ccc(C(=O)NCCN3CCOCC3)cc2s1
+69,2,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
+69,3,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
+69,4,CN(C)CCNc1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O
+69,5,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,6,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,7,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)N3CCSCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(Nc1nc2ccccc2s1)C(=O)NCc1csc(N2CCCC2C(N)=O)n1
+69,15,CC(NCCN1CCOCC1)c1ccc(-n2nc(-c3ccc(Br)s3)oc2=O)cc1
+69,16,CC(NCCN1CCOCC1)c1ccc(N2C(=O)C3ON=C(c4ccccc4)C3C2=O)cc1
+69,17,CC(Nc1nc(NCCN2CCOCC2)nc2ccc(-c3ccsc3)cc12)c1ccc(Cl)cc1
+69,18,CC(Nc1nc(Nc2ccc(Cl)cc2)nc2cc(C(=O)NCCN3CCOCC3)ccc12)c1cccs1
+69,19,CC(Nc1nc(NNC(=O)c2cccs2)nc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
+69,20,CC(Nc1nc(NNC(=O)c2cccs2)nc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
+70,0,O=C(NCCN(c1ccccc1)c1ccccc1)P(=O)(O)O
+70,1,O=C(NCCN(c1ccccc1)c1ccccc1)P(=O)(O)O
+70,2,O=C(NCC1(O)CCOCC1)Nc1ccc(F)cc1
+70,3,O=C(NCC1(O)CCOCC1)Nc1ccc(F)cc1
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,COc1ccccc1NC(=N)NO
+70,13,COc1ccccc1NC(=N)NO
+70,14,COc1ccccc1NC(=N)NO
+70,15,COc1ccccc1NC(=N)NO
+70,16,COc1ccccc1NC(=N)NO
+70,17,COc1ccccc1OCP(=O)(O)O
+70,18,COc1ccccc1OCP(=O)(O)O
+70,19,COc1ccccc1OCP(=O)(O)O
+70,20,COc1ccccc1OCP(=O)(O)O
+71,0,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,1,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,2,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,3,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,19,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,20,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+72,0,O=C(CBr)Nc1ccccc1Cl
+72,1,O=C(CBr)Nc1ccccc1Cl
+72,2,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,3,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,4,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,5,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,6,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,7,O=C(COc1c(Cl)cccc1Cl)N1CCOCC1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,COc1cc(O)c(Br)c(Br)c1O
+72,14,COc1cc(O)c(Br)c(Br)c1O
+72,15,COc1cc(O)c(Br)c(Br)c1O
+72,16,COc1cc2occc2cc1O
+72,17,COc1ccc2occc2c1OC
+72,18,COc1ccc2occc2c1OC
+72,19,COc1ccc2occc2c1OC
+72,20,COc1ccc2occc2c1OC
+73,0,CCN(CC)CC(=O)NC(CN1CCOCC1)c1ccccc1
+73,1,CC(C)(CNC(=O)NCC(F)(F)F)C1C2CCC1CC2
+73,2,CC(C)NCC(N)C(=O)NC(C#N)C1CCCC1
+73,3,CC(C)NCC(N)C(=O)NC(C)C(F)(F)F
+73,4,CC(C)NCC(O)CNC(C)(C)C
+73,5,CC(C)NCC(O)CNC(C)(C)C
+73,6,CC(C)(NCC(O)CN1CCOCC1)C(N)=O
+73,7,CC(CNCC(F)(F)F)NC(=O)c1ccn[nH]1
+73,8,CC1CC2CCCCC2(C(C)CNC(=O)NCC(F)(F)F)C1
+73,9,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,13,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,14,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,15,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,16,CCC1(NCC(O)C(F)(F)F)CC(C)C(=O)C2(CCCCC2O)C1
+73,17,CCC1(NCC(O)C(F)(F)F)CC(C)C(=O)C2(CCCCC2O)C1
+73,18,CCC1(NCC(O)C(F)(F)F)CCCc2n[nH]cc21
+73,19,CCC1(NCC(O)C(F)(F)F)CCCc2n[nH]cc21
+73,20,CCC(NC1CCC1)C(=O)N1CCCC(C(N)=O)C1
+74,0,CNC(=O)C=Cc1nn(Cc2ccccc2)c2cccc(NC(C)=O)c12
+74,1,CNC(=O)C=Cc1nn(-c2cccc(C)c2)c2cc(C(=O)O)ccc12
+74,2,CN1CCN(CCC(=O)Nc2nc3cc4ncsc4cc3s2)CC1
+74,3,CN1CCN(CCC(=O)Nc2ccc3nc(C4CCCCC4)sc3c2)CC1
+74,4,CN1CCN(CCC(=O)Nc2ccc3nc(C4CCCCC4)sc3c2)CC1
+74,5,CN1CCN(CCC(=O)Nc2ccc3nc(C4CCCCC4)sc3c2)CC1
+74,6,CN1CCN(CCC(=O)Nc2ccc3nc(C4CCCCC4)sc3c2)CC1
+74,7,CN1CC2(CCN(C(=O)c3ccccc3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,8,CN1CC2(CCN(C(=O)c3ccccc3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,9,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)Cc2c[nH]c3ccccc23)C2CS(=O)(=O)CC21
+74,12,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2nc3ccccc3[nH]2)C1
+74,13,CN1CCN(C(=O)c2cc3ccc(C4CCNCC4)cc3s2)CC1
+74,14,CN1CCN(C(=O)c2cc3ccc(C4CCNCC4)cc3s2)CC1
+74,15,CN1CCN(Cc2cc3cccc(OCc4ccccc4)c3s2)CC1
+74,16,CN1CCN(Cc2cc3cccc(OCc4ccccc4)c3s2)CC1
+74,17,CN1CCN(Cc2sc(-c3nc4ccccc4[nH]3)c(-c3ccccc3)c2NC(=O)c2cc3ccccc3[nH]2)CC1
+74,18,CN1CCN(Cc2cc3c(s2)CCOc2ccccc2-3)CC1=O
+74,19,CN1CCN(Cc2cc3c(s2)CCOc2ccccc2-3)CC1=O
+74,20,CN1CCN(Cc2cc3c(s2)CCOc2ccccc2-3)CC1=O
+75,0,N=C(N)NC1=NCC(=O)S1
+75,1,N=C(N)NC1=NCC(=O)S1
+75,2,O=C(Nc1nc2c(F)cccc2s1)c1ccccc1F
+75,3,O=C(Nc1nc2c(F)cccc2s1)c1ccccc1F
+75,4,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,5,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,6,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,7,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1SC
+75,13,CNC(=O)Oc1c(F)cccc1I
+75,14,CNC(=O)Oc1c(F)cccc1I
+75,15,CNC(=O)Oc1c(F)cccc1I
+75,16,CNC(=O)Oc1c(F)cccc1I
+75,17,CN1CCN(C(=O)c2ccccc2F)CC1
+75,18,CN1CCN(C(=O)c2ccccc2F)CC1
+75,19,CN1CCN(C(=O)c2ccccc2O)CC1
+75,20,CN1CCN(C(=O)c2ccccc2O)CC1
+76,0,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,1,O=C(C=CCCc1ccccc1)C1SCCCS1
+76,2,O=C(C=CCc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,Oc1cccc(C2(Cc3ccccc3)SCCCS2)c1Br
+76,18,Oc1cc(-c2ccccc2)cc(C2CSCCS2)c1
+76,19,Oc1cc(-c2ccccc2)cc(C2CSCCS2)c1
+76,20,Oc1cc(-c2ccccc2)cc(C2CSCCS2)c1
+77,0,O=C(NCCCCn1cncn1)c1occc1[N+](=O)[O-]
+77,1,O=C(NCCCCn1ccnc1)c1ccccc1Cl
+77,2,O=C(NCCCCn1ccnc1)c1occc1Br
+77,3,O=C(NCCCCn1ccnc1)c1occc1Br
+77,4,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+77,5,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+77,6,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+77,7,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,8,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,13,O=C(NCCc1ccccc1Cl)C1CCc2ccccc2N1
+77,14,O=C(NCCc1ccccc1Cl)C1CCc2ccccc2N1
+77,15,O=C(NCCc1ccccc1Cl)C1CCc2ccccc2N1
+77,16,O=C(NCCc1ccccc1Cl)C1CCc2ccccc2N1
+77,17,O=C(NCCc1ccccc1Cl)C1CCCCN1S(=O)(=O)c1cccs1
+77,18,O=C(NCCc1ccccc1Cl)C1CCCCN1S(=O)(=O)c1cccs1
+77,19,O=C(NCCc1ccccc1Cl)C1CCCCN1S(=O)(=O)c1cccs1
+77,20,COC(=O)c1ccc(CSc2nnc(C)[nH]2)cc1
+78,0,CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1
+78,1,CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1
+78,2,CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1
+78,3,CC(C)(C)C(=O)NCC(O)c1ccc(F)cc1
+78,4,CC(C)(C)C(=O)NCC(O)c1ccc(F)cc1
+78,5,CC(C)(C)C(=O)NC1CC(C(=O)O)C(O)C(N)C1O
+78,6,CC(C)(C)C(=O)NC1CC(C(=O)O)C(O)C(N)C1O
+78,7,CC(C)(C)C(=O)NC1C(C)(Cl)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
+78,19,CC(C)(C)OC(=O)N1CC(c2ccc(O)cc2)C2CCCC1C2
+78,20,CC(C)(C)OC(=O)N1CC(c2ccc(O)cc2)C2CCCC1C2
+79,0,C=CC(=O)NCCc1csc(-c2ccccc2)n1
+79,1,C=CC(=O)NCCc1csc(-c2ccccc2)n1
+79,2,C=CC(=O)NCCc1csc(-c2ccccc2)n1
+79,3,C=CC(=O)NCCc1csc(-c2ccccc2)n1
+79,4,C=CC(=O)NCCc1csc(-c2ccccc2)n1
+79,5,CCOC(=O)C1=C(C)OCC(Cc2ccccc2)C1=O
+79,6,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,7,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,13,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,14,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,15,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,16,CCOC(=O)c1c(-c2ccccc2)sc2ccccc12
+79,17,CCOC(=O)c1c(-c2ccccc2)sc2ccccc12
+79,18,Cc1cc(C(=O)CSc2nncs2)c(C)o1
+79,19,Cc1cc(C(=O)CSc2nncs2)c(C)o1
+79,20,Cc1cc(C=NNC(=O)c2ccccc2)c(C)o1
+80,0,O=C(NCCc1ncc(-c2ccccc2)s1)C(=O)Nc1ccccc1Cl
+80,1,COc1ccc(C=CC(=O)C=C(N)C=Cc2ccccc2)cc1OC
+80,2,COc1ccc(C=CC(=O)C=C(O)C=Cc2ccccc2)cc1OC
+80,3,COc1ccc(C=CC(=O)C=C(O)C=Cc2ccccc2)cc1OC
+80,4,COc1ccc(C=CC(=O)C=C(O)C=Cc2ccccc2)cc1OC
+80,5,COc1ccc(C=CC(=O)C=C(O)C=Cc2ccccc2)cc1OC
+80,6,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,16,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,17,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,18,COc1ccc(OC)c(C=NNC(=O)c2cccs2)c1
+80,19,COc1ccc(OC)c(C=NNC(=O)c2cccs2)c1
+80,20,COc1ccc(S(=O)(=O)NCC(C)(C)N(Cl)Cl)cc1
+81,0,COCCNC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1
+81,1,COCCNC(=O)c1ccc(NC(=O)c2ccc(Nc3ncc(Cl)cn3)cc2)cc1
+81,2,COCCNC(=O)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1
+81,3,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)N(C)C)cc3)c2c1
+81,4,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)N(C)C)cc3)c2c1
+81,5,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,6,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,7,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(OC(F)(F)F)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,15,COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCCC4)c4cc(OC)c(OC)cc4n3)cc2)c1
+81,16,COc1cccc(NC(=O)N2CCCN(Cc3ccc(OC)c(OC)c3)CC2)c1
+81,17,COc1ccc(-n2cnnc2C2CCN(C(=O)Nc3cccc(OC)c3)CC2)cc1
+81,18,COc1ccc(-n2cnnc2C2CCN(C(=O)Nc3cccc(OC)c3)CC2)cc1
+81,19,COc1cccc(NC(S)=Nc2ccc(C(=O)Nc3cccc4ccccc34)cc2)c1
+81,20,COc1cccc(NS(=O)(=O)c2ccc(NC(S)=NCc3cccc(C)c3)cc2)c1
+82,0,O=Cc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,1,O=Cc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,2,O=Cc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,3,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3cccs3)on2)cc1
+82,18,c1ccc(-c2cc(-c3cccs3)on2)cc1
+82,19,c1ccc(-c2ccc(-c3nnc[nH]3)s2)cc1
+82,20,c1ccc(-c2ccc(-c3nnc[nH]3)s2)cc1
+83,0,C=CCNC(=O)CC(=O)NC1CC1
+83,1,C=CCNC(=O)CC(=O)NC1CC1
+83,2,C=CCNC(=O)C(C#N)=Cc1ccccn1
+83,3,C=CCNC(=O)C(C#N)=Cc1ccccn1
+83,4,C=CCNC(=O)C(C#N)=Cc1ccccn1
+83,5,CCN(CC)CCC(=O)Nc1nn[nH]n1
+83,6,CCN(CC)Cc1nccnc1N(C)C
+83,7,CCN(CC)Cc1nccnc1N(C)C
+83,8,CCN(CC)Cc1nccnc1N(C)C
+83,9,CCN(CC)Cc1nccnc1Cl
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)N1CCN(c2ccccn2)CC1
+83,14,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,15,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,16,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,17,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,18,Cc1nonc1CN1CCN(C(=O)c2ccccn2)CC1
+83,19,Cc1nonc1CSc1ncnc2[nH]cnc12
+83,20,Cc1nonc1CSc1ncnc2[nH]cnc12
+84,0,CCNC(=O)C(C)=Cc1ccc(Cl)cc1Cl
+84,1,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,2,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,3,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,4,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,5,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,6,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,7,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,13,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,14,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,15,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,16,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,17,CCS(=O)(=O)Nc1cc(Cl)c(C#Cc2ccccc2)c(Cl)c1
+84,18,CCS(=O)(=O)Nc1cc(Cl)c(CSC(C)C)c(Cl)c1
+84,19,CCS(=O)(=O)Nc1cc(Cl)c(CSC(C)C)c(Cl)c1
+84,20,CCS(=O)(=O)Nc1cc(Cl)c(CSC(C)C)c(Cl)c1
+85,0,O=c1oc2ccc(Cl)cc2cc1-c1csc(N2CCC(O)C2)n1
+85,1,O=c1oc2cc(O)c(O)cc2cc1-c1cc2cc(Cl)cc(Cl)c2[nH]1
+85,2,O=C1Cc2onc(-c3c[nH]c4ccc(Cl)cc34)c2CO1
+85,3,O=C1Cc2onc(-c3c[nH]c4ccc(Cl)cc34)c2CO1
+85,4,O=C1Cc2onc(-c3c[nH]c4ccc(Cl)cc34)c2CO1
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,14,COC1CCOC2CC(c3ccc(Cl)cc3)N(S(=O)(=O)c3cccc4cccnc34)CC12
+85,15,COC1CCOC2CCN(Nc3ccnc4ccc(Cl)cc34)C(=O)C12
+85,16,COC1CCOC2CCN(Nc3ccnc4ccc(Cl)cc34)C(=O)C12
+85,17,COC1CCOC2C(O)CN(Nc3ccc4ccccc4n3)CC12
+85,18,COc1ccc2c(c1)C(=NN1CC3CC(CCC3O)C1C)CCO2
+85,19,COc1ccc2c(c1)CCC1(CCN(N=Cc3ccc(Br)o3)CC1)O2
+85,20,COc1ccc2c(c1)CCC1(CCN(N=Cc3ccc(Br)o3)CC1)O2
+86,0,COc1ccccc1C1C(c2ccc(O)cc2)C(=O)N1C(C)C
+86,1,COc1ccccc1C1C(c2ccc(O)cc2)C(=O)N1C(C)C
+86,2,COc1ccccc1C1C(c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1
+86,3,COc1ccccc1S(=O)(=O)N1c2ccc(-c3ccccc3)cc2CC1C(=O)O
+86,4,COc1ccccc1S(=O)(=O)N1c2ccc(-c3ccccc3)cc2CC1C(=O)O
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,12,CC1CCCC(c2ccc(S(=O)(=O)c3ccccc3)cc2)N1C(=O)C1CCCO1
+86,13,CC1CCCC(c2ccc(S(=O)(=O)c3ccccc3)cc2)N1C(=O)C1CCCO1
+86,14,CC1CCCC(c2ccc(S(=O)(=O)c3ccccc3)cc2)N1C(=O)C1CCCO1
+86,15,CC1CC2(CCNC(=O)C2)CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)N1C(=O)C1CCC1
+86,16,CC1CC2(CCNC(=O)C2)CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)N1C(=O)C1CCC1
+86,17,CC1Cc2cc3c(cc2C(c2ccc(S(C)(=O)=O)cc2)N1)-c1ccccc1C3=O
+86,18,CC1Cc2ccc(C3=CC(=O)c4ccccc43)cc2C(C)(C)N1
+86,19,CC1Cc2ccc(C3=CC(=O)c4ccccc43)cc2C(C)(C)N1
+86,20,CC1Cc2ccc(C3=CC(=O)c4ccccc43)cc2C(C)(C)N1
+87,0,O=C(Cc1ccccc1)NCC(=O)Nc1nnc(C(F)(F)F)s1
+87,1,O=C1CCN(CCCNC(=O)CNC(=O)c2ccc(Cl)cc2)C1
+87,2,O=C(CNC(=O)c1ccc(Br)cc1)NCCc1ccccc1
+87,3,O=C(CNC(=O)c1ccc(Br)cc1)NCCc1ccccc1
+87,4,O=C(CNC(=O)c1ccc(Br)cc1)NN=Cc1ccc(Cl)cc1
+87,5,O=C(NCCCN1C(=O)CSC1=S)c1ccc([N+](=O)[O-])cc1
+87,6,O=C(NCCCN1C(=O)CSC1=S)c1ccc([N+](=O)[O-])cc1
+87,7,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,13,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,14,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,15,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,16,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,17,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,18,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,19,COc1cccc(N=C(S)NNC(=O)Cc2ccccc2)c1
+87,20,COc1cccc(N=C(S)NN=Cc2ccc(C(C)C)cc2)c1
+88,0,O=CC(Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)C1CCCC1
+88,1,O=C(CN1C(=O)CC(c2cccc(Cl)c2)S(=O)(=O)c2ccccc21)NCCCN1CCC(C(=O)O)(c2ccccc2)CC1
+88,2,O=C(CN1C(=O)CC(c2cccc(Cl)c2)S(=O)(=O)c2ccccc21)NCCCN1CCC(C(=O)O)(c2ccccc2)CC1
+88,3,O=C(CN1C(=O)CC(c2cccc(Cl)c2)S(=O)(=O)c2ccccc21)NCCCN1CCC(C(=O)O)(c2ccccc2)CC1
+88,4,O=C(CN1C(=O)CC(c2cccc(Cl)c2)S(=O)(=O)c2ccccc21)NCCC(c1ccccc1)c1ccccc1
+88,5,O=C(CN1C(=O)CC(c2cccc(Cl)c2)Sc2ccccc21)NC(Cc1ccccc1)C(=O)OCc1cccc(C(F)(F)F)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(Cl)cc1Cl
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1
+88,14,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCSc2ccc(Br)cc2)C1
+88,15,O=C(C1CC2OC1C1C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C21)N1CCN(c2ccc(O)cc2)CC1
+88,16,O=C(C1CC2OC1C1C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C21)N1CCN(c2ccccc2O)CC1
+88,17,COc1ccccc1C1c2c(nn(CCC(F)(F)F)c2C(CO)CO)C(=O)N1c1cccc(C(=O)O)c1
+88,18,COc1ccccc1C1c2c(n[nH]c2-c2cccs2)C(=O)N1c1cccc(C(O)CC(O)CC(=O)O)c1
+88,19,COc1ccccc1C1c2c(n[nH]c2CSc2nnnn2C)C(=O)N1c1cccc(C(O)C(=O)O)c1
+88,20,COc1ccccc1C1c2c(n[nH]c2C(Cc2ccccc2OCc2ccccc2)C(C)(C)C)C(=O)N1c1ccc(S(C)(=O)=O)cc1
+89,0,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nnc(C(F)(F)F)s1
+89,1,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nnc(C(F)(F)F)s1
+89,2,O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(Cl)c1
+89,3,O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(Cl)c1
+89,4,O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(O)c1
+89,5,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1O
+89,6,O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1O
+89,7,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+89,8,O=C1NCCN1CC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1ccccc1Cl
+89,12,O=C1NCCN1CC(O)c1ccccc1Cl
+89,13,O=C1NCCN1CC(O)c1ccccc1Cl
+89,14,O=C1NCCN1Cc1cccc([N+](=O)[O-])c1
+89,15,O=c1[nH]c2cccnc2n1Cc1ccccc1[N+](=O)[O-]
+89,16,O=C1CNC(=Nc2c(Cl)cccc2C(F)(F)F)N1O
+89,17,O=C1CNC(=Nc2c(O)cccc2C(F)(F)F)N1
+89,18,O=C1CNC(=Nc2c(O)cccc2C(F)(F)F)N1
+89,19,O=C1NC(=NN=Cc2ccccc2O)NC1(c1ccccc1)c1ccccc1
+89,20,O=C1NC(=NN=Cc2ccccc2O)NC1(c1ccccc1)c1ccccc1
+90,0,COc1cccc(NC(=O)C2(c3ccc(O)cc3)CCOCC2)c1
+90,1,COc1cccc(N2C(=O)CSC2c2ccc(O)c(O)c2)c1
+90,2,COc1cccc(N2C(=O)CSC2c2ccc(O)c(O)c2)c1
+90,3,COc1cccc(N2C(=O)CSC2c2ccc(O)c(O)c2)c1
+90,4,COc1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
+90,5,COc1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
+90,6,COc1ccc(OC(=O)C(C)Oc2ccc(Cl)cc2)cc1
+90,7,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,8,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,9,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,14,COc1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
+90,15,COc1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
+90,16,COc1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
+90,17,COc1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
+90,18,COc1ccc(S(=O)(=O)N(c2ccccc2)N(C)C)cc1
+90,19,COc1ccc(S(=O)(=O)N(c2ccccc2)N(C)C)cc1
+90,20,COc1ccc(S(=O)(=O)N(c2ccccc2)N(C)C)cc1
+91,0,C[S+]([O-])CCC(O)C(COP(=O)(O)O)OC1OC(CO)C(O)C(O)C1O
+91,1,C[S+]([O-])CCC(O)C(COP(=O)(O)O)OC1OC(CO)C(O)C(O)C1O
+91,2,C[S+]([O-])CCC(O)C(O)C(O)C1CC(C(=O)O)C=C(C(=O)O)O1
+91,3,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,4,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,5,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,6,N=C(N)c1ccc(C#Cc2cn(C3CC(O)C(COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
+91,7,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,8,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,9,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(OCC2(CO)OC3C(C(O)C2O)C(c2ccoc2)C2c4cc5c(cc4CC[NH+]32)OCO5)cc1
+91,13,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CO)ccc1COC1OC(CO)C(O)C(O)C1O
+91,14,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CO)ccc1COC1OC(CO)C(O)C(O)C1O
+91,15,CS(=O)(=O)c1cc(C#CP(O)(=S)S)ccc1COC1OC(CO)C(O)C(O)C1O
+91,16,CS(=O)(=O)c1cc(C#CP(O)(=S)S)ccc1COC1OC(CO)C(O)C(O)C1O
+91,17,CS(=O)(=O)c1cc(C2=C(C(O)CO)C(O)C(O)C2O)ccc1-c1cccc2nonc12
+91,18,CS(=O)(=O)c1cc(C2=C(C(O)CO)C(O)C(O)C2O)c2cc(O)ccc2c1
+91,19,CS(=O)(=O)c1cc(C2=CC(O)C(O)C2CC(=O)O)ccc1O
+91,20,CS(=O)(=O)c1cc(C2=CC(O)C(O)C2CC(=O)O)ccc1O
+92,0,CC(C)CC(Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2)c(=O)c1=O)C(=O)O
+92,1,CC(C)CC(Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2)c(=O)c1=O)C(=O)O
+92,2,CC(C)CC(Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2)c(=O)c1=O)C(=O)O
+92,3,CC(C)CC(Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2)c(=O)c1=O)C(=O)O
+92,4,CC(C)Cn1c(-c2cccc(NC(=O)c3csc(-c4ccccc4)n3)c2)n[nH]c1=S
+92,5,CC(C)Cn1c(-c2cccc(NC(=O)c3csc(-c4ccccc4)n3)c2)n[nH]c1=S
+92,6,CC(C)Cn1c(-c2cccc(NC(=O)c3csc(-c4ccccc4)n3)c2)n[nH]c1=S
+92,7,CCC(C(=O)NCc1ccc2cnn(-c3ccccc3)c2c1)n1cncn1
+92,8,CCC(C(=O)NCc1ccc2cnn(-c3ccccc3)c2c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2nncn2-c2ccccc2)c1)n1cc(C)cn1
+92,13,CCC(C(=O)Nc1cccc(-c2nncn2-c2ccccc2)c1)n1cc(C)cn1
+92,14,CCC(C(=O)Nc1cccc(-c2nncn2-c2ccccc2)c1)n1c(C)nc(C)c1C
+92,15,CCC(C(=O)Nc1cccc(-c2nnc3cnc(C)cn23)c1)n1cccn1
+92,16,CCC(C(=O)Nc1cccc(-c2nnc3cnc(C)cn23)c1)n1cccn1
+92,17,CCC(C(=O)Nc1cccc(-c2nnc3cnc(C)cn23)c1)n1cccn1
+92,18,CCC(C(=O)Nc1cccc(-c2nnc3cnc(C)cn23)c1)n1cccn1
+92,19,CCC(C(=O)N1CCN(c2cccc(-c3cccc(C(N)=O)c3)c2)CC1)n1cccn1
+92,20,CCC(C(=O)N1CCN(c2cccc(-c3cccc(C(N)=O)c3)c2)CC1)n1cccn1
+93,0,O=c1ccsn1CCNc1cc(-c2ccccc2)nc(C(F)(F)F)n1
+93,1,O=c1cc(NCCCN2CCOCC2)nc(NCc2ccccc2)[nH]1
+93,2,O=c1cc(NCCCN2CCOCC2)nc(NCc2ccccc2)[nH]1
+93,3,O=c1cc(NCCCN2CCOCC2)ncn1Cc1cccc(Cl)c1
+93,4,O=c1cc(NCCCN2CCOCC2)ncn1Cc1cccc(Cl)c1
+93,5,O=c1cc(NCc2cccnc2)nc(NCCc2ccccc2)[nH]1
+93,6,O=c1cc(NCc2cccnc2)nc(NCc2ccc3c(c2)OCO3)[nH]1
+93,7,O=c1cc(NCc2cccnc2)nc(NCc2ccc3c(c2)OCO3)[nH]1
+93,8,O=C1CCCN1CCCn1cnc(N2CCOCC2)cc1=O
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCn1ccnc1)C2
+93,13,Cn1cc(C=NNC(=O)Cn2cncn2)c2ccccc21
+93,14,Cn1cc(C=NNC(=O)Cn2cncn2)c2ccccc21
+93,15,Cn1cc(C=NNc2cc(N)nc(N3CCOCC3)n2)c2ccccc21
+93,16,COc1ccc2nc(NCCCN(C)C)c3nncn3c2c1
+93,17,COc1ccc2nc(N(CCCN)Cc3ncc[nH]3)c3cccn3c2c1
+93,18,COc1ccc2nc(N(CCCN)Cc3ncc[nH]3)c3cccn3c2c1
+93,19,COc1ccc2nc(N(CCCN)Cc3ncc[nH]3)c3cccn3c2c1
+93,20,COc1ccc2nc(SCc3ncnc(N)n3)n(CC3CCCCC3)c2c1
+94,0,O=C(NCC(=O)c1ccco1)c1ccc(F)c(Cl)c1
+94,1,O=C(CNC(=O)c1ccc(F)cc1)NC1CC1
+94,2,O=C(CNC(=O)c1ccc(F)cc1)OCc1ccco1
+94,3,O=C(CNC(=O)c1ccc(F)cc1)OCc1ccco1
+94,4,O=C(CNC(=O)c1ccc(F)cc1)OCc1ccco1
+94,5,O=C(CNC(=O)c1ccc(F)cc1)OCc1ccco1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..67c2125cd9ba8975daf5f7c776ec48fb33eb2ac4
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/output.txt
@@ -0,0 +1,717 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=Direction_Embedding_01 --contrastive_SSL=contrastive_SSL_02 --alpha_step_option=random --alpha_step_option_random_num=1 --alpha_01=2 --alpha_02=1 --alpha_03=1 --output_folder=results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_01/10_100_random_1_2_1_1_100
+Sat Aug 27 08:17:08 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1, alpha=3.0, alpha_01=2.0, alpha_02=1.0, alpha_03=1.0, alpha_split_num=21, alpha_step_option='random', alpha_step_option_random_num=1, atom_vocab=<hgraph.vocab.Vocab object at 0x2ac4fa3cc7d0>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_02', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='Direction_Embedding_01', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_01/10_100_random_1_2_1_1_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_01/10_100_random_1_2_1_1_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 22.01 seconds, Data: Sat Aug 27 08:18:00 2022
+Loading from results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_01/10_100_random_1_2_1_1_100/generated_latent_z.npy.
+alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
+
  0%|          | 0/100 [00:00<?, ?it/s]epoch: 0	loss: 3.330883201790108
+
  1%|          | 1/100 [00:00<00:11,  8.43it/s]epoch: 1	loss: 3.320666842476011
+epoch: 2	loss: 3.310230428832502
+epoch: 3	loss: 3.2978827980190295
+epoch: 4	loss: 3.285581022569143
+
  5%|▌         | 5/100 [00:00<00:08, 10.81it/s]epoch: 5	loss: 3.2742663011143645
+epoch: 6	loss: 3.2630321943895324
+epoch: 7	loss: 3.2500806526768447
+epoch: 8	loss: 3.239525928518153
+
  9%|▉         | 9/100 [00:00<00:06, 13.50it/s]epoch: 9	loss: 3.225674154419671
+epoch: 10	loss: 3.2130316170161
+epoch: 11	loss: 3.199970267502705
+epoch: 12	loss: 3.1856547582821584
+
 13%|█▎        | 13/100 [00:00<00:05, 16.34it/s]epoch: 13	loss: 3.1722152605812024
+epoch: 14	loss: 3.1586287233071912
+epoch: 15	loss: 3.1448782634059973
+epoch: 16	loss: 3.129530608744389
+
 17%|█▋        | 17/100 [00:00<00:04, 19.16it/s]epoch: 17	loss: 3.115253681555868
+epoch: 18	loss: 3.10110911597821
+epoch: 19	loss: 3.086793171084552
+epoch: 20	loss: 3.0708137185674427
+
 21%|██        | 21/100 [00:00<00:03, 21.80it/s]epoch: 21	loss: 3.057447574482393
+epoch: 22	loss: 3.040519813768918
+epoch: 23	loss: 3.025871298320759
+epoch: 24	loss: 3.0087628142210234
+
 25%|██▌       | 25/100 [00:00<00:03, 24.05it/s]epoch: 25	loss: 2.994004021731061
+epoch: 26	loss: 2.9790563438505577
+epoch: 27	loss: 2.961961797355981
+epoch: 28	loss: 2.9488902733726747
+
 29%|██▉       | 29/100 [00:00<00:02, 26.01it/s]epoch: 29	loss: 2.931993840575975
+epoch: 30	loss: 2.918016611213853
+epoch: 31	loss: 2.9035036065002187
+epoch: 32	loss: 2.8881994938287425
+
 33%|███▎      | 33/100 [00:01<00:02, 27.57it/s]epoch: 33	loss: 2.8719431868552854
+epoch: 34	loss: 2.8573510520474317
+epoch: 35	loss: 2.842831890435878
+epoch: 36	loss: 2.8281697972775404
+
 37%|███▋      | 37/100 [00:01<00:02, 28.79it/s]epoch: 37	loss: 2.8142205898239485
+epoch: 38	loss: 2.8011578964002717
+epoch: 39	loss: 2.7881293762085764
+epoch: 40	loss: 2.7747871581068955
+
 41%|████      | 41/100 [00:01<00:01, 29.72it/s]epoch: 41	loss: 2.7633051475447727
+epoch: 42	loss: 2.7524004686317793
+epoch: 43	loss: 2.738103158503056
+epoch: 44	loss: 2.7282159462207964
+
 45%|████▌     | 45/100 [00:01<00:01, 30.39it/s]epoch: 45	loss: 2.716931936193278
+epoch: 46	loss: 2.7046908724926517
+epoch: 47	loss: 2.6972122159136354
+epoch: 48	loss: 2.6883963420822075
+
 49%|████▉     | 49/100 [00:01<00:01, 30.87it/s]epoch: 49	loss: 2.67936171803793
+epoch: 50	loss: 2.67104994192182
+epoch: 51	loss: 2.6633649061910063
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+
 53%|█████▎    | 53/100 [00:01<00:01, 31.24it/s]epoch: 53	loss: 2.6474843141814763
+epoch: 54	loss: 2.6399392786497105
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+
 57%|█████▋    | 57/100 [00:01<00:01, 31.47it/s]epoch: 57	loss: 2.621659634377239
+epoch: 58	loss: 2.616318801822273
+epoch: 59	loss: 2.6096038744920937
+epoch: 60	loss: 2.606282183701696
+
 61%|██████    | 61/100 [00:01<00:01, 31.67it/s]epoch: 61	loss: 2.6014942881798517
+epoch: 62	loss: 2.5969846815414828
+epoch: 63	loss: 2.592989948680088
+epoch: 64	loss: 2.5899168468792384
+
 65%|██████▌   | 65/100 [00:02<00:01, 24.29it/s]epoch: 65	loss: 2.5856881108021503
+epoch: 66	loss: 2.5834026770612697
+epoch: 67	loss: 2.580161260522328
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+
 69%|██████▉   | 69/100 [00:02<00:01, 26.04it/s]epoch: 69	loss: 2.5767918725433185
+epoch: 70	loss: 2.572208949735126
+epoch: 71	loss: 2.5709130841200363
+epoch: 72	loss: 2.5680255439652253
+
 73%|███████▎  | 73/100 [00:02<00:00, 27.49it/s]epoch: 73	loss: 2.5655913383905458
+epoch: 74	loss: 2.565852954460263
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+
 77%|███████▋  | 77/100 [00:02<00:00, 28.64it/s]epoch: 77	loss: 2.560239971026361
+epoch: 78	loss: 2.558454689852873
+epoch: 79	loss: 2.5556296987668574
+epoch: 80	loss: 2.5551500399318123
+
 81%|████████  | 81/100 [00:02<00:00, 29.59it/s]epoch: 81	loss: 2.554787496968605
+epoch: 82	loss: 2.553418133351558
+epoch: 83	loss: 2.5526027814140373
+epoch: 84	loss: 2.5508531484540997
+
 85%|████████▌ | 85/100 [00:02<00:00, 30.29it/s]epoch: 85	loss: 2.551146247863791
+epoch: 86	loss: 2.549227557695448
+epoch: 87	loss: 2.5490696298023874
+epoch: 88	loss: 2.5475056561212956
+
 89%|████████▉ | 89/100 [00:03<00:00, 30.80it/s]epoch: 89	loss: 2.5465096719558282
+epoch: 90	loss: 2.5448414725114095
+epoch: 91	loss: 2.5454577052120007
+epoch: 92	loss: 2.5450838744117807
+
 93%|█████████▎| 93/100 [00:03<00:00, 31.18it/s]epoch: 93	loss: 2.5433419673597997
+epoch: 94	loss: 2.5426641662611837
+epoch: 95	loss: 2.542332504358337
+epoch: 96	loss: 2.5433118423159224
+
 97%|█████████▋| 97/100 [00:03<00:00, 31.43it/s]epoch: 97	loss: 2.5416337490045287
+epoch: 98	loss: 2.542275912435994
+epoch: 99	loss: 2.541426957337485
+
100%|██████████| 100/100 [00:03<00:00, 29.87it/s]
+
+direction basis list: torch.Size([10, 32])
+tensor([[-0.0229, -0.0253,  0.0715, -0.0521,  0.0588,  0.0544,  0.1191,  0.0114,
+         -0.0366,  0.2181,  0.1468,  0.2480,  0.0065, -0.0347, -0.0881, -0.1007,
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+(3, 0.2)	HeavyAtomCount	direction-1	success ratio: 13.0
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+(4, 0.2)	HeavyAtomCount	direction-1	success ratio: 13.0
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+(5, 0.2)	HeavyAtomCount	direction-1	success ratio: 13.0
+invalid count: 0
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+(4, 0.2)	HeavyAtomCount	direction-2	success ratio: 15.0
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+(5, 0.2)	HeavyAtomCount	direction-2	success ratio: 15.0
+invalid count: 0
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+(4, 0.2)	HeavyAtomCount	direction-3	success ratio: 5.0
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+(5, 0.2)	HeavyAtomCount	direction-3	success ratio: 5.0
+invalid count: 0
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+invalid count: 0
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+invalid count: 0
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+invalid count: 0
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+(5, 0.2)	HeavyAtomCount	direction-7	success ratio: 5.0
+invalid count: 0
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+(4, 0.2)	HeavyAtomCount	direction-8	success ratio: 14.0
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+(5, 0.2)	HeavyAtomCount	direction-8	success ratio: 13.0
+invalid count: 0
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+(2, 0.2)	HeavyAtomCount	direction-9	success ratio: 6.0
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+(4, 0.2)	HeavyAtomCount	direction-9	success ratio: 6.0
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+(5, 0.2)	HeavyAtomCount	direction-9	success ratio: 6.0
+invalid count: 0
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+(2, 0.2)	MolWt	direction-0	success ratio: 26.0
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+(3, 0.2)	MolWt	direction-0	success ratio: 26.0
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+invalid count: 0
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+(3, 0.2)	MolWt	direction-1	success ratio: 6.0
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+invalid count: 0
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+invalid count: 0
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+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 40.0, ('tanimoto', 0, 3, 0.2): 40.0, ('tanimoto', 0, 4, 0.2): 39.0, ('tanimoto', 0, 5, 0.2): 39.0, ('tanimoto', 0, 2, 0): 7.0, ('tanimoto', 0, 3, 0): 7.0, ('tanimoto', 0, 4, 0): 6.0, ('tanimoto', 0, 5, 0): 6.0, ('tanimoto', 1, 2, 0.2): 31.0, ('tanimoto', 1, 3, 0.2): 31.0, ('tanimoto', 1, 4, 0.2): 31.0, ('tanimoto', 1, 5, 0.2): 31.0, ('tanimoto', 1, 2, 0): 7.0, ('tanimoto', 1, 3, 0): 7.0, ('tanimoto', 1, 4, 0): 7.0, ('tanimoto', 1, 5, 0): 7.0, ('tanimoto', 2, 2, 0.2): 56.0, ('tanimoto', 2, 3, 0.2): 56.0, ('tanimoto', 2, 4, 0.2): 55.0, ('tanimoto', 2, 5, 0.2): 54.0, ('tanimoto', 2, 2, 0): 16.0, ('tanimoto', 2, 3, 0): 16.0, ('tanimoto', 2, 4, 0): 15.0, ('tanimoto', 2, 5, 0): 14.0, ('tanimoto', 3, 2, 0): 8.0, ('tanimoto', 3, 2, 0.2): 32.0, ('tanimoto', 3, 3, 0): 8.0, ('tanimoto', 3, 3, 0.2): 32.0, ('tanimoto', 3, 4, 0): 8.0, ('tanimoto', 3, 4, 0.2): 32.0, ('tanimoto', 3, 5, 0): 6.0, ('tanimoto', 3, 5, 0.2): 30.0, ('tanimoto', 4, 2, 0.2): 34.0, ('tanimoto', 4, 3, 0.2): 34.0, ('tanimoto', 4, 4, 0.2): 33.0, ('tanimoto', 4, 5, 0.2): 31.0, ('tanimoto', 4, 2, 0): 8.0, ('tanimoto', 4, 3, 0): 8.0, ('tanimoto', 4, 4, 0): 7.0, ('tanimoto', 4, 5, 0): 5.0, ('tanimoto', 5, 2, 0.2): 26.0, ('tanimoto', 5, 3, 0.2): 26.0, ('tanimoto', 5, 4, 0.2): 26.0, ('tanimoto', 5, 5, 0.2): 26.0, ('tanimoto', 5, 2, 0): 7.0, ('tanimoto', 5, 3, 0): 7.0, ('tanimoto', 5, 4, 0): 7.0, ('tanimoto', 5, 5, 0): 7.0, ('tanimoto', 6, 2, 0.2): 19.0, ('tanimoto', 6, 3, 0.2): 19.0, ('tanimoto', 6, 4, 0.2): 19.0, ('tanimoto', 6, 5, 0.2): 19.0, ('tanimoto', 6, 2, 0): 2.0, ('tanimoto', 6, 3, 0): 2.0, ('tanimoto', 6, 4, 0): 2.0, ('tanimoto', 6, 5, 0): 2.0, ('tanimoto', 7, 2, 0.2): 21.0, ('tanimoto', 7, 3, 0.2): 21.0, ('tanimoto', 7, 4, 0.2): 20.0, ('tanimoto', 7, 5, 0.2): 20.0, ('tanimoto', 7, 2, 0): 4.0, ('tanimoto', 7, 3, 0): 4.0, ('tanimoto', 7, 4, 0): 3.0, ('tanimoto', 7, 5, 0): 3.0, ('tanimoto', 8, 2, 0): 11.0, ('tanimoto', 8, 2, 0.2): 38.0, ('tanimoto', 8, 3, 0): 11.0, ('tanimoto', 8, 3, 0.2): 38.0, ('tanimoto', 8, 4, 0): 9.0, ('tanimoto', 8, 4, 0.2): 36.0, ('tanimoto', 8, 5, 0): 9.0, ('tanimoto', 8, 5, 0.2): 36.0, ('tanimoto', 9, 2, 0.2): 36.0, ('tanimoto', 9, 3, 0.2): 36.0, ('tanimoto', 9, 4, 0.2): 35.0, ('tanimoto', 9, 5, 0.2): 35.0, ('tanimoto', 9, 2, 0): 4.0, ('tanimoto', 9, 3, 0): 4.0, ('tanimoto', 9, 4, 0): 3.0, ('tanimoto', 9, 5, 0): 3.0, ('MolLogP', 0, 2, 0.2): 8.0, ('MolLogP', 0, 3, 0.2): 8.0, ('MolLogP', 0, 4, 0.2): 8.0, ('MolLogP', 0, 5, 0.2): 8.0, ('MolLogP', 0, 2, 0): 0.0, ('MolLogP', 0, 3, 0): 0.0, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0.2): 4.0, ('MolLogP', 1, 3, 0.2): 4.0, ('MolLogP', 1, 4, 0.2): 4.0, ('MolLogP', 1, 5, 0.2): 4.0, ('MolLogP', 1, 2, 0): 0.0, ('MolLogP', 1, 3, 0): 0.0, ('MolLogP', 1, 4, 0): 0.0, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 2, 2, 0.2): 14.0, ('MolLogP', 2, 3, 0.2): 14.0, ('MolLogP', 2, 4, 0.2): 13.0, ('MolLogP', 2, 5, 0.2): 13.0, ('MolLogP', 2, 2, 0): 1.0, ('MolLogP', 2, 3, 0): 1.0, ('MolLogP', 2, 4, 0): 0.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0.2): 3.0, ('MolLogP', 3, 3, 0.2): 3.0, ('MolLogP', 3, 4, 0.2): 3.0, ('MolLogP', 3, 5, 0.2): 3.0, ('MolLogP', 3, 2, 0): 0.0, ('MolLogP', 3, 3, 0): 0.0, ('MolLogP', 3, 4, 0): 0.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0.2): 7.0, ('MolLogP', 4, 3, 0.2): 7.0, ('MolLogP', 4, 4, 0.2): 6.0, ('MolLogP', 4, 5, 0.2): 6.0, ('MolLogP', 4, 2, 0): 1.0, ('MolLogP', 4, 3, 0): 1.0, ('MolLogP', 4, 4, 0): 0.0, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0.2): 6.0, ('MolLogP', 5, 3, 0.2): 6.0, ('MolLogP', 5, 4, 0.2): 6.0, ('MolLogP', 5, 5, 0.2): 6.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 2, 0.2): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 3, 0.2): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 4, 0.2): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0.2): 9.0, ('MolLogP', 7, 3, 0.2): 9.0, ('MolLogP', 7, 4, 0.2): 8.0, ('MolLogP', 7, 5, 0.2): 8.0, ('MolLogP', 7, 2, 0): 2.0, ('MolLogP', 7, 3, 0): 2.0, ('MolLogP', 7, 4, 0): 1.0, ('MolLogP', 7, 5, 0): 1.0, ('MolLogP', 8, 2, 0): 2.0, ('MolLogP', 8, 2, 0.2): 11.0, ('MolLogP', 8, 3, 0): 2.0, ('MolLogP', 8, 3, 0.2): 11.0, ('MolLogP', 8, 4, 0.2): 10.0, ('MolLogP', 8, 5, 0.2): 10.0, ('MolLogP', 8, 4, 0): 1.0, ('MolLogP', 8, 5, 0): 1.0, ('MolLogP', 9, 2, 0.2): 7.0, ('MolLogP', 9, 3, 0.2): 7.0, ('MolLogP', 9, 4, 0.2): 6.0, ('MolLogP', 9, 5, 0.2): 6.0, ('MolLogP', 9, 2, 0): 1.0, ('MolLogP', 9, 3, 0): 1.0, ('MolLogP', 9, 4, 0): 0.0, ('MolLogP', 9, 5, 0): 0.0, ('TPSA', 0, 2, 0.2): 12.0, ('TPSA', 0, 3, 0.2): 12.0, ('TPSA', 0, 4, 0.2): 12.0, ('TPSA', 0, 5, 0.2): 12.0, ('TPSA', 0, 2, 0): 2.0, ('TPSA', 0, 3, 0): 2.0, ('TPSA', 0, 4, 0): 2.0, ('TPSA', 0, 5, 0): 2.0, ('TPSA', 1, 2, 0.2): 8.0, ('TPSA', 1, 3, 0.2): 8.0, ('TPSA', 1, 4, 0.2): 8.0, ('TPSA', 1, 5, 0.2): 8.0, ('TPSA', 1, 2, 0): 2.0, ('TPSA', 1, 3, 0): 2.0, ('TPSA', 1, 4, 0): 2.0, ('TPSA', 1, 5, 0): 2.0, ('TPSA', 2, 2, 0.2): 14.0, ('TPSA', 2, 3, 0.2): 14.0, ('TPSA', 2, 4, 0.2): 13.0, ('TPSA', 2, 5, 0.2): 13.0, ('TPSA', 2, 2, 0): 6.0, ('TPSA', 2, 3, 0): 6.0, ('TPSA', 2, 4, 0): 5.0, ('TPSA', 2, 5, 0): 5.0, ('TPSA', 3, 2, 0.2): 9.0, ('TPSA', 3, 3, 0.2): 9.0, ('TPSA', 3, 4, 0.2): 9.0, ('TPSA', 3, 5, 0.2): 8.0, ('TPSA', 3, 2, 0): 4.0, ('TPSA', 3, 3, 0): 4.0, ('TPSA', 3, 4, 0): 4.0, ('TPSA', 3, 5, 0): 3.0, ('TPSA', 4, 2, 0.2): 5.0, ('TPSA', 4, 3, 0.2): 5.0, ('TPSA', 4, 4, 0.2): 5.0, ('TPSA', 4, 5, 0.2): 4.0, ('TPSA', 4, 2, 0): 2.0, ('TPSA', 4, 3, 0): 2.0, ('TPSA', 4, 4, 0): 2.0, ('TPSA', 4, 5, 0): 1.0, ('TPSA', 5, 2, 0.2): 8.0, ('TPSA', 5, 3, 0.2): 8.0, ('TPSA', 5, 4, 0.2): 8.0, ('TPSA', 5, 5, 0.2): 8.0, ('TPSA', 5, 2, 0): 0.0, ('TPSA', 5, 3, 0): 0.0, ('TPSA', 5, 4, 0): 0.0, ('TPSA', 5, 5, 0): 0.0, ('TPSA', 6, 2, 0.2): 1.0, ('TPSA', 6, 3, 0.2): 1.0, ('TPSA', 6, 4, 0.2): 1.0, ('TPSA', 6, 5, 0.2): 1.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 7, 2, 0): 2.0, ('TPSA', 7, 2, 0.2): 3.0, ('TPSA', 7, 3, 0): 2.0, ('TPSA', 7, 3, 0.2): 3.0, ('TPSA', 7, 4, 0): 2.0, ('TPSA', 7, 4, 0.2): 3.0, ('TPSA', 7, 5, 0): 2.0, ('TPSA', 7, 5, 0.2): 3.0, ('TPSA', 8, 2, 0): 5.0, ('TPSA', 8, 2, 0.2): 14.0, ('TPSA', 8, 3, 0): 5.0, ('TPSA', 8, 3, 0.2): 14.0, ('TPSA', 8, 4, 0.2): 13.0, ('TPSA', 8, 5, 0.2): 12.0, ('TPSA', 8, 4, 0): 4.0, ('TPSA', 8, 5, 0): 3.0, ('TPSA', 9, 2, 0.2): 7.0, ('TPSA', 9, 3, 0.2): 7.0, ('TPSA', 9, 4, 0.2): 6.0, ('TPSA', 9, 5, 0.2): 6.0, ('TPSA', 9, 2, 0): 4.0, ('TPSA', 9, 3, 0): 4.0, ('TPSA', 9, 4, 0): 3.0, ('TPSA', 9, 5, 0): 3.0, ('HeavyAtomCount', 0, 2, 0.2): 22.0, ('HeavyAtomCount', 0, 3, 0.2): 22.0, ('HeavyAtomCount', 0, 4, 0.2): 21.0, ('HeavyAtomCount', 0, 5, 0.2): 21.0, ('HeavyAtomCount', 0, 2, 0): 4.0, ('HeavyAtomCount', 0, 3, 0): 4.0, ('HeavyAtomCount', 0, 4, 0): 3.0, ('HeavyAtomCount', 0, 5, 0): 3.0, ('HeavyAtomCount', 1, 2, 0): 2.0, ('HeavyAtomCount', 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0): 4.0, ('HeavyAtomCount', 4, 4, 0): 4.0, ('HeavyAtomCount', 4, 5, 0): 2.0, ('HeavyAtomCount', 5, 2, 0.2): 25.0, ('HeavyAtomCount', 5, 3, 0.2): 25.0, ('HeavyAtomCount', 5, 4, 0.2): 25.0, ('HeavyAtomCount', 5, 5, 0.2): 25.0, ('HeavyAtomCount', 5, 2, 0): 2.0, ('HeavyAtomCount', 5, 3, 0): 2.0, ('HeavyAtomCount', 5, 4, 0): 2.0, ('HeavyAtomCount', 5, 5, 0): 2.0, ('HeavyAtomCount', 6, 2, 0.2): 1.0, ('HeavyAtomCount', 6, 3, 0.2): 1.0, ('HeavyAtomCount', 6, 4, 0.2): 1.0, ('HeavyAtomCount', 6, 5, 0.2): 1.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0.2): 6.0, ('HeavyAtomCount', 7, 3, 0.2): 6.0, ('HeavyAtomCount', 7, 4, 0.2): 5.0, ('HeavyAtomCount', 7, 5, 0.2): 5.0, ('HeavyAtomCount', 7, 2, 0): 2.0, ('HeavyAtomCount', 7, 3, 0): 2.0, ('HeavyAtomCount', 7, 4, 0): 1.0, ('HeavyAtomCount', 7, 5, 0): 1.0, ('HeavyAtomCount', 8, 2, 0.2): 16.0, ('HeavyAtomCount', 8, 3, 0.2): 16.0, ('HeavyAtomCount', 8, 4, 0.2): 14.0, ('HeavyAtomCount', 8, 5, 0.2): 13.0, ('HeavyAtomCount', 8, 2, 0): 3.0, ('HeavyAtomCount', 8, 3, 0): 3.0, ('HeavyAtomCount', 8, 4, 0): 1.0, ('HeavyAtomCount', 8, 5, 0): 0.0, ('HeavyAtomCount', 9, 2, 0.2): 6.0, ('HeavyAtomCount', 9, 3, 0.2): 6.0, ('HeavyAtomCount', 9, 4, 0.2): 6.0, ('HeavyAtomCount', 9, 5, 0.2): 6.0, ('HeavyAtomCount', 9, 2, 0): 1.0, ('HeavyAtomCount', 9, 3, 0): 1.0, ('HeavyAtomCount', 9, 4, 0): 1.0, ('HeavyAtomCount', 9, 5, 0): 1.0, ('MolWt', 0, 2, 0.2): 26.0, ('MolWt', 0, 3, 0.2): 26.0, ('MolWt', 0, 4, 0.2): 25.0, ('MolWt', 0, 5, 0.2): 25.0, ('MolWt', 0, 2, 0): 3.0, ('MolWt', 0, 3, 0): 3.0, ('MolWt', 0, 4, 0): 2.0, ('MolWt', 0, 5, 0): 2.0, ('MolWt', 1, 2, 0): 1.0, ('MolWt', 1, 2, 0.2): 6.0, ('MolWt', 1, 3, 0): 1.0, ('MolWt', 1, 3, 0.2): 6.0, ('MolWt', 1, 4, 0): 1.0, ('MolWt', 1, 4, 0.2): 6.0, ('MolWt', 1, 5, 0): 1.0, ('MolWt', 1, 5, 0.2): 6.0, ('MolWt', 2, 2, 0.2): 19.0, ('MolWt', 2, 3, 0.2): 19.0, ('MolWt', 2, 4, 0.2): 18.0, ('MolWt', 2, 5, 0.2): 18.0, ('MolWt', 2, 2, 0): 3.0, ('MolWt', 2, 3, 0): 3.0, ('MolWt', 2, 4, 0): 2.0, ('MolWt', 2, 5, 0): 2.0, ('MolWt', 3, 2, 0.2): 6.0, ('MolWt', 3, 3, 0.2): 6.0, ('MolWt', 3, 4, 0.2): 6.0, ('MolWt', 3, 5, 0.2): 6.0, ('MolWt', 3, 2, 0): 0.0, ('MolWt', 3, 3, 0): 0.0, ('MolWt', 3, 4, 0): 0.0, ('MolWt', 3, 5, 0): 0.0, ('MolWt', 4, 2, 0.2): 10.0, ('MolWt', 4, 3, 0.2): 10.0, ('MolWt', 4, 4, 0.2): 10.0, ('MolWt', 4, 5, 0.2): 7.0, ('MolWt', 4, 2, 0): 3.0, ('MolWt', 4, 3, 0): 3.0, ('MolWt', 4, 4, 0): 3.0, ('MolWt', 4, 5, 0): 0.0, ('MolWt', 5, 2, 0.2): 16.0, ('MolWt', 5, 3, 0.2): 16.0, ('MolWt', 5, 4, 0.2): 16.0, ('MolWt', 5, 5, 0.2): 16.0, ('MolWt', 5, 2, 0): 2.0, ('MolWt', 5, 3, 0): 2.0, ('MolWt', 5, 4, 0): 2.0, ('MolWt', 5, 5, 0): 2.0, ('MolWt', 6, 2, 0.2): 1.0, ('MolWt', 6, 3, 0.2): 1.0, ('MolWt', 6, 4, 0.2): 1.0, ('MolWt', 6, 5, 0.2): 1.0, ('MolWt', 6, 2, 0): 0.0, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 7, 2, 0.2): 7.0, ('MolWt', 7, 3, 0.2): 7.0, ('MolWt', 7, 4, 0.2): 6.0, ('MolWt', 7, 5, 0.2): 6.0, ('MolWt', 7, 2, 0): 2.0, ('MolWt', 7, 3, 0): 2.0, ('MolWt', 7, 4, 0): 1.0, ('MolWt', 7, 5, 0): 1.0, ('MolWt', 8, 2, 0.2): 11.0, ('MolWt', 8, 3, 0.2): 11.0, ('MolWt', 8, 4, 0.2): 9.0, ('MolWt', 8, 5, 0.2): 8.0, ('MolWt', 8, 2, 0): 3.0, ('MolWt', 8, 3, 0): 3.0, ('MolWt', 8, 4, 0): 1.0, ('MolWt', 8, 5, 0): 0.0, ('MolWt', 9, 2, 0.2): 5.0, ('MolWt', 9, 3, 0.2): 5.0, ('MolWt', 9, 4, 0.2): 5.0, ('MolWt', 9, 5, 0.2): 5.0, ('MolWt', 9, 2, 0): 0.0, ('MolWt', 9, 3, 0): 0.0, ('MolWt', 9, 4, 0): 0.0, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0.2): 6.0, ('qed', 0, 3, 0.2): 6.0, ('qed', 0, 4, 0.2): 6.0, ('qed', 0, 5, 0.2): 6.0, ('qed', 0, 2, 0): 0.0, ('qed', 0, 3, 0): 0.0, ('qed', 0, 4, 0): 0.0, ('qed', 0, 5, 0): 0.0, ('qed', 1, 2, 0.2): 3.0, ('qed', 1, 3, 0.2): 3.0, ('qed', 1, 4, 0.2): 3.0, ('qed', 1, 5, 0.2): 3.0, ('qed', 1, 2, 0): 1.0, ('qed', 1, 3, 0): 1.0, ('qed', 1, 4, 0): 1.0, ('qed', 1, 5, 0): 1.0, ('qed', 2, 2, 0.2): 8.0, ('qed', 2, 3, 0.2): 8.0, ('qed', 2, 4, 0.2): 8.0, ('qed', 2, 5, 0.2): 8.0, ('qed', 2, 2, 0): 0.0, ('qed', 2, 3, 0): 0.0, ('qed', 2, 4, 0): 0.0, ('qed', 2, 5, 0): 0.0, ('qed', 3, 2, 0.2): 5.0, ('qed', 3, 3, 0.2): 5.0, ('qed', 3, 4, 0.2): 5.0, ('qed', 3, 5, 0.2): 5.0, ('qed', 3, 2, 0): 0.0, ('qed', 3, 3, 0): 0.0, ('qed', 3, 4, 0): 0.0, ('qed', 3, 5, 0): 0.0, ('qed', 4, 2, 0): 2.0, ('qed', 4, 2, 0.2): 8.0, ('qed', 4, 3, 0): 2.0, ('qed', 4, 3, 0.2): 8.0, ('qed', 4, 4, 0): 2.0, ('qed', 4, 4, 0.2): 8.0, ('qed', 4, 5, 0.2): 6.0, ('qed', 4, 5, 0): 0.0, ('qed', 5, 2, 0.2): 6.0, ('qed', 5, 3, 0.2): 6.0, ('qed', 5, 4, 0.2): 6.0, ('qed', 5, 5, 0.2): 6.0, ('qed', 5, 2, 0): 0.0, ('qed', 5, 3, 0): 0.0, ('qed', 5, 4, 0): 0.0, ('qed', 5, 5, 0): 0.0, ('qed', 6, 2, 0): 0.0, ('qed', 6, 2, 0.2): 0.0, ('qed', 6, 3, 0): 0.0, ('qed', 6, 3, 0.2): 0.0, ('qed', 6, 4, 0): 0.0, ('qed', 6, 4, 0.2): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 6, 5, 0.2): 0.0, ('qed', 7, 2, 0.2): 6.0, ('qed', 7, 3, 0.2): 6.0, ('qed', 7, 4, 0.2): 5.0, ('qed', 7, 5, 0.2): 5.0, ('qed', 7, 2, 0): 1.0, ('qed', 7, 3, 0): 1.0, ('qed', 7, 4, 0): 0.0, ('qed', 7, 5, 0): 0.0, ('qed', 8, 2, 0): 1.0, ('qed', 8, 2, 0.2): 8.0, ('qed', 8, 3, 0): 1.0, ('qed', 8, 3, 0.2): 8.0, ('qed', 8, 4, 0.2): 7.0, ('qed', 8, 5, 0.2): 7.0, ('qed', 8, 4, 0): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 9, 2, 0.2): 7.0, ('qed', 9, 3, 0.2): 7.0, ('qed', 9, 4, 0.2): 6.0, ('qed', 9, 5, 0.2): 6.0, ('qed', 9, 2, 0): 1.0, ('qed', 9, 3, 0): 1.0, ('qed', 9, 4, 0): 0.0, ('qed', 9, 5, 0): 0.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 16.0 & 2.0 & 6.0 & 4.0 & 3.0 & 2.0\\
+result 2 0.20 & 56.0 & 14.0 & 14.0 & 25.0 & 26.0 & 8.0\\
+result 3 0.00 & 16.0 & 2.0 & 6.0 & 4.0 & 3.0 & 2.0\\
+result 3 0.20 & 56.0 & 14.0 & 14.0 & 25.0 & 26.0 & 8.0\\
+result 4 0.00 & 15.0 & 1.0 & 5.0 & 4.0 & 3.0 & 2.0\\
+result 4 0.20 & 55.0 & 13.0 & 13.0 & 25.0 & 25.0 & 8.0\\
+result 5 0.00 & 14.0 & 1.0 & 5.0 & 3.0 & 2.0 & 1.0\\
+result 5 0.20 & 54.0 & 13.0 & 13.0 & 25.0 & 25.0 & 8.0\\
+end
+Sat Aug 27 08:53:29 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b32c5064c723dca6ca12b62009bf19a821f8ff1e7f5d641fb03ce9af11e7acc5
+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2bd604cc283a3a741b4aec7eb98c7cc7ac89808b
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
+data_idx,step_idx,smiles
+0,0,CCSCC(CNC(=O)CCCOc1cccc(F)c1-c1noc(-c2ccc(C#N)cc2Cl)n1)c1cccc(Cl)c1Cl
+0,1,CCSCC(CNC(=O)CCCOc1cccc(F)c1-c1noc(-c2ccc(C#N)cc2Cl)n1)c1cccc(Cl)c1Cl
+0,2,CCSCC(CNC(=O)CCCOc1cccc(F)c1-c1noc(-c2ccc(C#N)cc2Cl)n1)c1cccc(Cl)c1Cl
+0,3,CCSCC(CCCCCCOc1cccc(Cl)c1Cl)CNC(=O)CCCOc1cccc(F)c1F
+0,4,CCSCC(CCCCCCOc1cccc(C(F)(F)F)c1Cl)CNC(=O)CCCOc1cccc(F)c1F
+0,5,CCSCC(CCCCCCOc1cccc(C(F)(F)F)c1Cl)CNC(=O)CCCOc1cccc(F)c1F
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+35,0,O=C(C=Cc1ccccc1CN1CCN(c2nc3ccc(F)cc3s2)CC1)NO
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+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
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+39,5,C=CCNc1ccc(OC(C)c2ccc(F)cc2)cc1
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+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+39,14,C=CCNC1(c2ccc(OC)cc2)CC1c1ccccc1
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+39,17,C=CCNC(c1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F
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+40,14,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
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+40,16,CCCCn1c(=O)[nH]c2ccccc2c1=NC1CCCCC1
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+40,20,CCCCN1CC(O)CN(C(=O)c2ccccc2)CC1=O
+41,0,Cc1onc(C(=O)O)c1CCC(=O)NCC(c1ccc(Cl)cc1)c1ccco1
+41,1,Cc1onc(C(=O)O)c1CCC(=O)NCC(CC(=O)O)C(=O)O
+41,2,Cc1onc(C(=O)O)c1CCC(=O)NCC(CC(=O)O)C(=O)O
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+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,16,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,17,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,18,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,19,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,20,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
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+42,2,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)c(Cl)c1
+42,3,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)c(Cl)c1
+42,4,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
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+42,18,O=C(NN=Cc1cccnc1)c1ccc(O)cc1
+42,19,O=C(NN=Cc1cccnc1)c1ccc(O)cc1
+42,20,O=C(NN=Cc1cccnc1)c1ccc(O)cc1
+43,0,O=C(Nc1ccccc1F)C1CCCN1
+43,1,O=C(Nc1ccccc1F)C1CCCN1
+43,2,O=C(Nc1ccccc1F)c1nnc[nH]1
+43,3,O=C(Nc1ccccc1F)c1nnc[nH]1
+43,4,O=C(Nc1ccccc1F)c1nnc[nH]1
+43,5,O=C(Nc1ccccc1F)c1nnc[nH]1
+43,6,O=C(Nc1ccccc1)C1CCCN1
+43,7,O=C(Nc1ccccc1)C1CCCN1
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+43,9,O=C(Nc1ccccc1)C1CCCN1
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+43,17,O=C(Nc1ccccc1)N1CCCNCC1
+43,18,O=C(Nc1ccccc1)N1CCCNCC1
+43,19,O=C(Nc1ccccc1)N1CCCNCC1
+43,20,O=C(Nc1ccccc1)c1nnc[nH]1
+44,0,O=C(NCCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,1,O=C(NCCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,2,O=C(NCCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,3,O=C(NCCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,4,O=C(NCCc1ccccc1[N+](=O)[O-])c1ccccc1
+44,5,O=C(NCCc1ccccc1O)c1ccccc1
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+55,4,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1C1CC1
+55,5,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1C1CC1
+55,6,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1CC1CC1
+55,7,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1CC1CC1
+55,8,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,9,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,11,CCOC(=O)c1c(-c2nc3ccccc3[nH]2)nc2n(CC(C)C)cc(C)n12
+55,12,CCOC(=O)c1c(-c2nc3ccccc3[nH]2)nc2n(CC(C)C)cc(C)n12
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+55,14,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1CC
+55,15,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1CC
+55,16,CCOc1nc(-c2nccn2C)nc(C(=O)N2CCSCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
+55,17,CCOc1nc(-c2nc(C)c(C(C)C)[nH]2)nc(N2CCN(Cc3ccccc3)CC2)c1Cc1ccccc1
+55,18,CCOc1nc(-c2nc(C)c(C(C)C)[nH]2)nc(N2CCN(Cc3ccccc3)CC2)c1Cc1ccccc1
+55,19,CCOc1nc(-c2nc(C)c(C(C)C)[nH]2)nc(N2CCN(Cc3ccccc3)CC2)c1Cc1ccccc1
+55,20,CCCC1CN(c2ncccn2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)CN1
+56,0,CC(C)(C)C(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,1,CC(C)(C)C(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,2,CC(C)(C)C(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,3,CC(C)(C)C(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC(Cc1ccccc1)C(=O)O
+56,4,CC(C)(C)C(NC(=O)C(Cc1ccccc1)NC(=O)c1csnn1)C(=O)c1nc2ccccc2o1
+56,5,CC(C)(C)C(NC(=O)C(Cc1ccccc1)NC(=O)c1csnn1)C(=O)c1nc2ccccc2o1
+56,6,CC(C)(C)C(NC(=O)C(Cc1ccccc1)NC(=O)c1csnn1)C(=O)c1nc2ccccc2o1
+56,7,CC(C)(C)C(NC(=O)C(Cc1ccccc1)NC(=O)c1csnn1)C(=O)c1nc2ccccc2o1
+56,8,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,11,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,12,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,13,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,14,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCCc1ccc(Cl)cc1)C(C)(C)C
+56,15,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCCc1ccccc1)C(C)(C)C
+56,16,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)C
+56,17,CC(C)(C)C(Cn1cncn1)OC(=O)CCC(=O)c1ccc(F)cc1
+56,18,CC(C)(C)C(Cn1cncn1)OC(=O)CC(c1ccccc1)c1ccccc1
+56,19,CC(C)(C)C(Cn1cncn1)OC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1
+56,20,CC(C)(C)C(Cn1cncn1)OC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1
+57,0,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,1,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,2,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,3,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,4,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,5,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+57,12,O=C(CCc1ccccc1)Nc1ccc2cn[nH]c2n1
+57,13,O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1
+57,14,O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1
+57,15,O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1
+57,16,O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1
+57,17,O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1
+57,18,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+57,19,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+57,20,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+58,0,COC(=O)C=CC(=O)c1cc2c(cc1O)OCO2
+58,1,COC(=O)C=CC(=O)c1ccc2c(c1O)OCO2
+58,2,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,3,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,17,COC(=O)C=Cc1c(O)cc(O)c(C(=O)c2c(O)cc(O)cc2O)c1O
+58,18,COC(=O)C=Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O
+58,19,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+58,20,COC(=O)C=Cc1c(O)cc(O)c(C=O)c1O
+59,0,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,1,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,2,COc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
+59,3,COc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
+59,4,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,5,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,6,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1ccccc1N1CCN(C(C)=O)CC1
+59,15,COc1cc2cccnc2cc1N1CCN(C(C)=O)CC1
+59,16,COc1cc2ncccc2cc1N1CCN(C(C)=O)CC1
+59,17,COc1cc2ncccc2cc1N1CCN(C(C)=O)CC1
+59,18,COc1cc2ncccc2cc1N1CCN(C(C)=O)CC1
+59,19,COc1ccccc1-n1cnc(C(N)=O)n1
+59,20,COc1ccccc1-n1cnc(C(N)=O)n1
+60,0,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,1,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,2,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,3,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,4,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,5,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,6,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,19,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+60,20,O=C(CCCCCCC(=O)Nc1ncccn1)Nc1ccccc1
+61,0,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,1,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,2,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,3,O=C(NCCc1cn(C(=O)c2cccc(F)c2F)c2ccccc12)c1cccc(F)c1
+61,4,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccc(F)cc12)C1CCC(O)CC1
+61,5,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccc(F)cc12)C1CCC(O)CC1
+61,6,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC2CCCC2)c1
+61,7,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC2CCCC2)c1
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,12,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,13,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,14,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,15,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,16,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,17,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,18,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,19,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+61,20,O=C(NCC1CCC(C(=O)NC2CCCC2)CC1)c1cccc(-n2ccccc2=O)c1
+62,0,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,1,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,2,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,3,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,4,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,5,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,6,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc(F)cc1F
+62,7,O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(F)c(F)c1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,14,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,15,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,16,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,17,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,18,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,19,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+62,20,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,16,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,17,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(N)Cc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,1,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,2,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,3,CCCCC(=O)NCc1ccccc1C(F)(F)F
+65,4,CCCCC(=O)NC(Cc1ccccc1C)C(=O)O
+65,5,CCCCC(=O)NC(Cc1ccccc1C)C(=O)O
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
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+66,1,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,2,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,3,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,4,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
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+66,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,18,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)c(C)c1
+66,19,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)c(C)c1
+66,20,CCOc1ccc(Nc2nc(C(C)C)nc3cc(Nc4ccnc(NCCN(C)C)n4)ccc23)cc1
+67,0,COC(=O)CCNC(=S)NCc1ccco1
+67,1,COC(=O)CCNC(=S)NCc1ccco1
+67,2,COC(=O)CCNC(=S)NCC1CCCO1
+67,3,COC(=O)CCNC(=S)NCC1CCCO1
+67,4,COC(=O)CCNC(=S)NCC1CCCO1
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(N)=NCC1CCOC1
+67,17,COC(=O)CCNC(N)=NCC1CCOC1
+67,18,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,19,COCC(C)NCCN(C(C)C)C1CCCCC1
+67,20,COCC(C)NCCN(C(C)C)C1CCCCC1
+68,0,CCC(Cc1cccc(Cl)c1)NC(=O)C1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
+68,1,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCOc1ccc(Cl)cc1Cl)n2CC1CCC(N)CC1
+68,2,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNc1ccnc3cc(Cl)ccc13)n2C
+68,3,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,20,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+69,0,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccc(Cl)cc1
+69,1,CC(NC1=NC(=O)C(=Cc2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)S1)c1ccccc1
+69,2,CC(NC1=NC(=O)C(=Cc2ccc(NCCN3CCOCC3)cc2)S1)c1ccc(Cl)cc1
+69,3,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+69,4,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+69,5,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCCC3)c(Cl)c2)c(=O)c1=O
+69,20,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCCC3)c(Cl)c2)c(=O)c1=O
+70,0,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,1,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,2,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,3,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,4,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,5,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,6,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,7,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,8,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+70,9,COc1ccccc1NC(=S)NC1CCOCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,17,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,18,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,19,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+70,20,O=C(Nc1cccc2ccccc12)C1(O)CCCCC1
+71,0,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,1,Cn1c(-c2ccc(Cl)c(Cl)c2)csc1=O
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,16,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,17,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,18,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,19,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+71,20,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+72,0,O=C(Oc1ccccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1ccccc1)c1ccco1
+72,13,O=C(O)c1ccccc1Br
+72,14,O=C(O)c1ccccc1Br
+72,15,O=C(O)c1ccccc1Br
+72,16,O=C(O)c1ccccc1Br
+72,17,O=C(O)c1ccccc1Br
+72,18,O=C(O)c1ccccc1Br
+72,19,O=C(O)c1ccccc1Br
+72,20,O=C(O)c1ccccc1Br
+73,0,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,1,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,2,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,3,CCC(NCC(O)C(F)(F)F)C1CCC(O)C1
+73,4,CCC(NCC(O)C(F)(F)F)c1cnccn1
+73,5,CCC(NCC(O)C(F)(F)F)c1cnccn1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(C)NCC(C)NC(=O)c1cnccn1
+73,13,CC(C)NCC(C)NC(=O)c1cnccn1
+73,14,CC(C)NCC(C)NC(=O)c1cnccn1
+73,15,CC(C)NCC(C)NC(=O)c1cnccn1
+73,16,CC(C)NCC(C)NC(=O)c1cnccn1
+73,17,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,18,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,19,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+73,20,CC(C)NCC(C)NC(=O)c1cnn(C)c1
+74,0,CN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1
+74,1,CN1CCN(C(=O)Cc2csc3ccc(Br)cc23)CC1
+74,2,CN1CCN(C(=O)Cc2csc3cc(Br)ccc23)CC1
+74,3,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,4,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,5,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,6,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,7,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,8,CN1CCN(C(=O)Cc2csc3cccc(Oc4ccccc4)c23)CC1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(Cc2cc3ccccc3s2)C2(CCO)CN(C(=O)c3ccccc3)CC12
+74,13,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,14,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,15,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,16,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,17,CN1CC(CCO)N(Cc2cc3ccccc3s2)C2CN(C(=O)C3CCCCC3)CC21
+74,18,CN1CCN(Cc2cc3ccccc3s2)C(C(=O)N2CCC(C(N)=O)CC2)C1
+74,19,CN1CCN(Cc2cccc3ccccc23)C2(CCN(C(=O)c3cccn3C)CC2)C1=O
+74,20,CN1CCN(Cc2cccc3ccccc23)C2(CCN(C(=O)c3cccn3C)CC2)C1=O
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,17,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,18,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,19,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,20,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+76,0,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,1,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,2,O=C(C=Cc1c(Cl)cc(Cl)c(Cl)c1C1SCCCS1)c1ccccc1
+76,3,O=C(C=Cc1c(F)cccc1-c1ccccc1)c1ccccc1
+76,4,O=C(C=Cc1c(F)cccc1-c1ccccc1)c1ccccc1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,1,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,13,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,14,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,15,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,16,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,17,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,18,O=C(NCCc1ccccc1)c1ccc(CSc2ccccn2)o1
+77,19,O=C(NCCc1ccccc1)c1occc1CSc1ccccc1
+77,20,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccco2)CC1
+78,0,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,1,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)c(F)c2)o1
+78,2,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,18,CC1C(NC(=O)C(C)(C)C)CCC2(CCCC(C)(C)C2)C1(C)C
+78,19,CC1CC2(CCCC(C)(C)C2)C2C(C)(C)CCCC2(C)C1NC(=O)C(C)(C)C
+78,20,CC1CC2(CCCC(C)(C)C2)C2C(C)(C(=O)O)CCCC2(C)C1NC(=O)C(C)(C)C
+79,0,Cc1cc(C(=O)C=Cc2ccccc2)c(C)o1
+79,1,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,2,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,3,CCOC(=O)C1=CC(c2ccccc2)C(C#N)C(=O)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,15,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,16,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,17,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,18,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,19,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,20,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+80,0,COc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
+80,1,COc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1OC
+80,2,COc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1OC
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)N[N+](=O)[O-])c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+80,18,COc1ccc(O)c(C(=O)C=Cc2cccs2)c1
+80,19,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+80,20,COc1ccc(O)c(C(=O)C=Cc2ccsc2)c1
+81,0,COc1cccc(NC(=O)Nc2ccc(-c3nccc(Nc4ccc(OC)cc4OC)n3)cc2)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,2,COc1cccc(NC(=O)Nc2ccc(-c3ccc(OC)c(OC)c3)c3ccccc23)c1
+81,3,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,4,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,8,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,9,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,16,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,17,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,18,COCCNC(=O)N1CCc2c(nc(N(C)Cc3ccccc3)nc2NCc2ccccc2)C1
+81,19,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC(C)C)cc3)c2n1
+81,20,COCCNc1nc(N(C)c2ccccc2)c2ncnc(Nc3ccc(C(=O)NC(C)C)cc3)c2n1
+82,0,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,4,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,Cc1nonc1CC(=O)NC1CC1
+83,1,Cc1nonc1CC(=O)NC1CC1
+83,2,Cc1nonc1CC(=O)NC1CC1
+83,3,Cc1nonc1CC(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)NC1CC1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1N(C)C
+83,13,CCN(CC)Cc1nccnc1N(C)C
+83,14,CCN(CC)Cc1nccnc1N(C)C
+83,15,CCN(CC)Cc1nccnc1N(C)C
+83,16,CCN(CC)Cc1nccnc1N(C)C
+83,17,CCN(CC)Cc1nccnc1N(C)C
+83,18,CCN(CC)Cc1nccnc1N(C)C
+83,19,CCN(CC)Cc1nccnc1N(C)C
+83,20,CCN(CC)Cc1nccnc1N(C)C
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,16,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,17,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,18,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,19,CCNC(=O)Oc1cc(C)c(C)cc1C
+84,20,CCNC(=O)Oc1cc(C)c(C)cc1C
+85,0,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCCC12)c1ccc(Br)o1
+85,1,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCCC12)c1ccc(Br)o1
+85,2,O=C(OC1CC(c2ccc(Cl)cc2Cl)N2CCCC12)c1ccc(Br)o1
+85,3,O=C(OC1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2-n2c(Cl)nnc21)c1ccco1
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CCCC1c1ccc2ccccc2n1
+85,13,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,15,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+85,17,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,18,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,19,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+85,20,O=C1CC2(CCN(Cc3ccoc3)CC2)Oc2ccc(Br)cc21
+86,0,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,1,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,2,CC1NC(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)Cc2ccccc21
+86,3,COc1ccc(C2CCCN2S(=O)(=O)c2ccccc2OC)cc1OC
+86,4,COc1ccccc1S(=O)(=O)N1CCCC1c1ccc(C)c(C)c1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1CCc2c(sc3c2CCCC3)C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1C(c2ccccc2)C=CC(C)(C)C1c1ccccc1
+86,19,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,20,COc1ccc2c(cc(C(=O)O)c(=O)n2C)c1Sc1ccc(C(=O)O)cc1
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,14,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,15,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,16,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,17,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NNC(N)=S
+87,18,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,19,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+87,20,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=O)CNC(C)=O
+88,0,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,1,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,2,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,3,O=C(O)c1cccc(C(CCN2C(=O)c3ccccc3C2=O)=NNc2cccc(Cl)c2Cl)c1
+88,4,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,5,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,6,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,7,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,8,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,13,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,14,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(-c2noc(C3(c4ccc(Cl)cc4)CC3)n2)c1
+88,15,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)OCc2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
+88,16,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)OCCCc2c[nH]cn2)c1
+88,17,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)OCC(=O)c2[nH]c(Cc3ccccc3)c(Cl)c2Cl)c1
+88,18,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,19,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+88,20,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1
+89,0,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,16,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,17,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,18,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,19,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1ccccc1F
+89,20,O=C1N(CC(c2ccccc2)c2ccccc2)CCN1c1c(F)cccc1F
+90,0,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,1,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,2,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
+90,3,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
+90,4,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,5,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,6,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,7,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,12,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
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+90,15,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,16,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,17,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,18,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,19,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,20,COc1ccc(OC(C)C(=O)O)cc1OC
+91,0,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)P(=O)(OCCCl)OCC(Cl)(Cl)Cl)cc1
+91,1,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)P(=O)(OCCCl)OCC(Cl)(Cl)Cl)cc1
+91,2,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)C2CCOCC2)cc1
+91,3,CS(=O)(=O)c1ccc(C#CC(O)(c2ccc(F)c(F)c2)C2CCOCC2)cc1
+91,4,CS(=O)(=O)c1ccc(C#CC(O)c2cc3ccccc3cc2Oc2ccc(F)cc2)cc1
+91,5,CS(=O)(=O)c1ccc(C#CP(=S)(OCC2OC(O)C(O)C(O)C2O)OC(CO)CO)cc1
+91,6,CS(=O)(=O)c1ccc(C#CP(=S)(OCC2OC(O)C(O)C(O)C2O)OC(CO)CO)cc1
+91,7,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3cc(O)c(O)cc32)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,14,N=C(CSC(CCO)c1ccc(O)c(F)c1)NC1c2cc(F)ccc2OC(CCO)(C(=O)O)C1O
+91,15,N=C(CS)N1CCCC1C(=O)OC1OC(CO)C(O)C(O)C1O
+91,16,N=C(CS)N1CCCC1C(=O)OC1OC(CO)C(O)C(O)C1O
+91,17,N=C(CS)N1CCCC1C(=O)OC1OC(CO)C(O)C(O)C1O
+91,18,N=C(CS)N1CCCC1C(=O)OC1OC(CO)C(O)C(O)C1O
+91,19,N=C(CS)N1CCCC1C(=O)OC1OC(CO)C(O)C(O)C1O
+91,20,N=C(CS)N1C(c2ccc(O)cc2)C(C(=O)O)=CC(C(=O)O)C1C(=O)OCC1OC(O)C(O)C(O)C1O
+92,0,CCC(C(=O)Nc1cccc(-c2cccc(-c3ncn(C)n3)c2)c1)n1cccn1
+92,1,CCC(C(=O)Nc1cccc(-c2cccc(-c3ncn(C)n3)c2)c1)n1cccn1
+92,2,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,3,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,4,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,5,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2cc(Nc3ccccc3)ncn2)c1)n1c(C)nc2ccccc21
+92,14,CCC(C(=O)Nc1cccc(C(C)=O)c1)n1c(=O)c(-c2ccccc2)nc2ccccc21
+92,15,CCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1nc(-c2cccc(C(F)(F)F)c2)ccc1=O
+92,16,CCC(Cn1c(-c2ccccc2)nn(-c2cccc(C(F)(F)F)c2)c1=O)NC(=O)c1cscn1
+92,17,CCC(CN1C(c2ccccc2)=NN(c2ccccc2)C1c1ccc(C(C)(C)C)cc1)N1CCCC1
+92,18,CCC(CN1C(c2ccccc2)=NN(c2ccccc2)C1c1ccc(C(N)=O)cc1)N(C)C
+92,19,CCC(Cn1cncn1)n1cc(C(=O)Nc2cccc(-c3ccccc3)c2)nn1
+92,20,CCC(CC)n1cnn(-c2cccc(C(=O)Nc3nccs3)c2)c1=O
+93,0,Cn1cc(C=NNC(=S)NCc2ccccn2)c2ccccc21
+93,1,Cn1cc(C=NNC(=S)NCc2ccccn2)c2ccccc21
+93,2,Cn1cc(C=NNC(=S)NCc2ccccn2)c2ccccc21
+93,3,Cn1cc(C=NNC(=S)NCc2ccccn2)c2ccccc21
+93,4,Cn1cc(C=NNC(=S)NCc2ccccn2)c2ccccc21
+93,5,Cn1cc(C=NNC(=S)NCc2ccccn2)c2ccccc21
+93,6,Cn1cc(C=NNC(=S)NCc2ccccn2)c2ccccc21
+93,7,O=c1cc(N2CCC(Cn3cncn3)C2)nc2sc(-c3ccccc3F)nn12
+93,8,O=c1cc(N2CCC(Cn3cncn3)C2)nc2sc(Cc3ccccc3)nn12
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,14,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,15,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,16,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,17,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,18,O=c1[nH]c(N2CCOCC2)nc(CNCC2CCCCC2)c1Cc1ccccc1
+93,19,O=c1[nH]c(N2CCCC2)nc(CNCc2cccnc2)c1Cc1ccccc1
+93,20,O=c1[nH]c(N2CCCC2)nc(CNCc2cccnc2)c1Cc1ccccc1
+94,0,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,1,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,2,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,3,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,4,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,5,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,6,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,7,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,8,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,14,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,15,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,16,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,17,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,18,O=C(CN1CCCCC1)Nc1ccc(OC(F)(F)F)cc1
+94,19,O=C(CN1CCCCC1)Nc1ccc(OC(F)(F)F)cc1
+94,20,O=C(CN1CCCCC1)Nc1ccc(OC(F)(F)F)cc1
+95,0,CNC(=O)c1ccc(OCc2ccccn2)cc1
+95,1,CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cn1
+95,2,CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cn1
+95,3,CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cn1
+95,4,CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cn1
+95,5,CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cn1
+95,6,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,15,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,16,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,17,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,18,CNC(=O)Cn1ccc(-c2ccccc2)n1
+95,19,CNC(=O)Cn1ccc(-c2ccccc2)n1
+95,20,CNC(=O)Cn1ccc(-c2ccccc2)n1
+96,0,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,1,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,2,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,3,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,4,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,5,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,6,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,7,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,8,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,9,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1cccc(OC)c1)CO2
+96,12,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,13,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,14,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,15,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,16,CCOc1ccc(N2C(=O)C(Cc3ccccc3)N(C3CCC(O)CC3)C2=O)cc1
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+96,18,CCOc1cc(-n2nnc(C(=O)NCC3CCCO3)c2C)ccc1-c1cc[nH]n1
+96,19,CCOc1cc(-c2cnnn2Cc2ccccc2)ccc1OCC(O)CN1CCCCC1
+96,20,CCOc1cc(-c2cnnn2Cc2ccccc2)ccc1OCC(O)CN1CCCCC1
+97,0,COc1ccc(CC(CC(C)(C)C)C(=O)O)cc1
+97,1,COc1ccc(CC(CC(C)(C)C)C(=O)O)cc1
+97,2,COc1ccc(CC(CC(C)(C)C)C(=O)O)cc1
+97,3,COc1ccc(CC(CC(C)(C)C)C(=O)O)cc1
+97,4,COc1ccc(CC(CC(C)C)C(=O)O)cc1Cl
+97,5,COc1ccc(CC(CC(C)C)C(=O)O)cc1Cl
+97,6,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,7,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,8,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,9,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,11,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,12,COc1cccc(CC(C)C(C)(C)O)c1
+97,13,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,14,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,15,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,16,N#Cc1cccc(C(Cc2cccnc2)C(C(=O)O)c2ccccc2)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..be19dfdf7babc59265aaca24f6ba3f56a5692775
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_1.csv
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+34,20,CN(C)C(=O)C1CCCC1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
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+35,2,O=C(Cc1ccccc1Br)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
+35,3,O=C(Cc1ccccc1Br)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
+35,4,O=C(Cc1ccccc1Br)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
+35,5,O=C(Cc1ccccc1Nc1ncnc2c(C(F)(F)F)cccc12)NCc1cccs1
+35,6,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,7,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,8,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,12,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,13,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,14,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,15,O=C(CCn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NCc1ccccc1Cl
+35,16,O=C(CCn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NCc1ccccc1Cl
+35,17,O=C(CCn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NCc1ccccc1Cl
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+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,15,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
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+61,13,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,14,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+61,15,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,16,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+61,17,O=C(NCC1CCC(C(=O)NCCN2CCOCC2)CC1)c1cccc(F)c1
+61,18,O=C(NCC1CCC(C(=O)NCCN2CCOCC2)CC1)c1cccc(F)c1
+61,19,O=C(Nc1nc(CCNC(=O)c2cc3cc(F)ccc3[nH]2)cs1)c1cccc(F)c1
+61,20,O=C(Nc1nc(CCNC(=O)c2cc3cc(F)ccc3[nH]2)cs1)c1cccc(F)c1
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+62,1,CSCCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1
+62,2,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+62,3,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,4,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,5,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,16,O=C(NC1CCCCC1)C1CCCCN1C(=O)NCc1ccc(F)cc1
+62,17,O=C(NC1CCCCC1)C1CCCCN1C(=O)NCc1ccc(F)cc1
+62,18,O=C(NCc1ccc(F)cc1)N1CCCCC1c1nccn1Cc1ccccc1
+62,19,O=C(NCc1ccc(F)cc1)N1CCCCC1c1nccn1Cc1ccccc1
+62,20,O=C(NCc1ccc(F)cc1)N1CCC(C(=O)N2CCCCCC2)CC1
+63,0,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,1,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,2,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,3,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,4,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,5,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,17,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,20,CCCCCCC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
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+64,1,CC(=O)CCCNc1ccccc1
+64,2,CC(=O)CCCNc1ccccc1
+64,3,CCC(CC)C(=O)Nc1ccccc1
+64,4,CCC(CC)C(=O)Nc1ccccc1
+64,5,CCC(CC)C(=O)Nc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
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+65,1,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,2,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
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+65,5,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,6,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
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+66,1,CCNc1nccc(-c2cn(C3CCN(C(=O)c4ccccc4C)C3)nn2)n1
+66,2,CCNc1nccc(-c2cn(C3CCN(C(=O)c4ccccc4C)C3)nn2)n1
+66,3,CCNc1nccc(-c2cn(C3CCN(C(=O)c4ccccc4C)C3)nn2)n1
+66,4,CCNc1nccc(-c2cn(C3CCN(C(=O)c4ccccc4C)C3)nn2)n1
+66,5,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,6,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,7,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1Cl
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,18,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,19,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+66,20,CCOc1ccc(NC(=S)NCCc2csc(-c3ccccc3C)n2)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(N)=NCC1CCOC1
+67,17,COC(=O)CCNC(N)=NCC1CCOC1
+67,18,COC(=O)CCNC(N)=NCC1CCOC1
+67,19,COC(=O)CCNC(N)=NCC1CCOC1
+67,20,COC(=O)CCNC(N)=NCC1CCOC1
+68,0,CCC(CC)c1cc(OCCN2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c2cc(-c3ccc(OC)cc3)ccc2n1
+68,1,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,2,CCC(CC)c1cc(OCCN2CCN(C(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c2ccccc2n1
+68,3,CCC(CC)c1cccc(NC(=O)NCc2cccc(OCc3ccc(C(F)(F)F)cn3)c2)n1
+68,4,CCC(CC)c1cccc(NC(=O)NCc2cccc(OCc3ccc(C(F)(F)F)cn3)c2)n1
+68,5,CCC(CC)c1cccc(NC(=O)NCc2cccc(OCc3ccc(C(F)(F)F)cn3)c2)n1
+68,6,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,8,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,13,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,14,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,15,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,16,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,17,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,18,CCC(CC)C(=O)NC1CN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CCC1O
+68,19,CCC(CC)C(=O)NC1CCCN(CCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)C1
+68,20,CCC(CC)C(=O)N1CCN(c2cccc(CNc3ccc(C(=O)NCCN(C)C)cn3)c2)CC1
+69,0,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,1,CNC(=O)CNc1c(Nc2ccc(C(=O)N3CCCC3)c(O)c2)c(=O)c1=O
+69,2,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,3,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,4,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,5,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,6,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,7,CN(C)CCNc1c(Nc2ccc(C(=O)NC3CC3)cc2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,13,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,14,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,15,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,16,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+69,17,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,18,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,19,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+69,20,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(C(F)(F)F)ccc21
+70,0,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,1,CNC(=O)Oc1ccc(OC)c2ccccc12
+70,2,CNC(=O)Oc1cccc2ccccc12
+70,3,CNC(=O)Oc1cccc2ccccc12
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,14,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,15,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,16,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,17,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,18,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,19,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+70,20,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+71,0,Cn1c(-c2ccc(Cl)cc2)nc(Nc2ccccc2)c1-c1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)nc(Nc2ccccc2)c1-c1ccccc1
+71,2,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,3,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,4,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,5,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,1,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,2,O=C(c1ccco1)N1CCOCC1
+72,3,O=C(c1ccco1)N1CCOCC1
+72,4,O=C(c1ccco1)N1CCOCC1
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,19,N#CC(=O)N1CCOCC1
+72,20,N#CC(=O)N1CCOCC1
+73,0,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
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+74,4,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)C2(CCNCC2)C1=O
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+74,19,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,20,CN1CCN(C(=O)Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
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+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
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+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,16,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,17,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,18,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,19,COC(=O)Nc1nc2c(F)cccc2s1
+75,20,COC(=O)Nc1nc2c(F)cccc2s1
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+76,1,C[N+](C)(C)CCCC(=O)Nc1ccccc1
+76,2,C[N+](C)(C)CCCC(=O)Nc1ccccc1
+76,3,C[N+](C)(C)CCCCN
+76,4,C[N+](C)(C)CCCCN
+76,5,C[N+](C)(C)CCCCN
+76,6,C[N+](C)(C)CCCCN
+76,7,C[N+](C)(C)CCCCN
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+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
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+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
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+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
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+77,2,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,14,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,15,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,16,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,17,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+77,18,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,19,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
+77,20,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2cccs2)C1
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+79,2,CC=C(C)CC1=Nc2ccccc2CC1
+79,3,CC=C(C)C(=O)c1c2c(nc3ccccc13)CCCC2
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+79,5,CC=C(C)C(=O)c1cc2ccccc2s1
+79,6,CC=C(C)C(=O)c1cc2ccccc2s1
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+79,8,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,15,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,16,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+79,17,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
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+83,0,NCCCN=C(S)Nc1cccc(Cl)n1
+83,1,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,2,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,3,CC=CCC(=O)N1CCN(c2ncccn2)CC1
+83,4,CC=CC(=O)C=C(c1cncc(F)c1)N(C)C
+83,5,CC=CC(=O)CN(C)c1nn[nH]n1
+83,6,CC=CC(=O)CN(C)c1nn[nH]n1
+83,7,CC=CC(=O)CN1CCN(c2ncccn2)CC1
+83,8,CC=CC(=O)CN1CCN(c2ncccn2)CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,13,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,14,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,15,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,16,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,17,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+83,18,CC(C)CN1C(C)(C)CCS1(=O)=O
+83,19,CC(C)CN1CC(c2cccnc2)CS1(=O)=O
+83,20,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1OCC(F)(F)F
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+84,6,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+84,7,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,19,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+84,20,CCOC(=O)N1CCN(Cc2ccc(C)cc2C)CC1
+85,0,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,1,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,2,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,3,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,4,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,5,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,14,COC1CCC2(CCN(Cc3ccc(C)o3)CC2)OC1
+85,15,COC1COCC2(C1)CC1C(=O)N(c3ccccc3)C(=O)C1N(Cc1ccc(C)o1)C2
+85,16,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,17,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,18,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,19,COC1COCC2(C1)CC(C)C(=O)N(Cc1ccc3ccccc3n1)C2
+85,20,COC1COCC2(CCC(=O)N(Cc3ccc4ccccc4n3)C2)C1
+86,0,CN1c2ccc(O)cc2CCC1c1ccc(O)c(C(=O)O)c1
+86,1,CN1c2ccc(O)cc2CCC1c1ccc(O)c(C(=O)O)c1
+86,2,CN1c2ccccc2CCC1c1ccc(O)c(C(=O)O)c1
+86,3,CN1Cc2ccccc2C(c2ccc(O)c(C(=O)O)c2)C1
+86,4,CN1Cc2ccccc2C(c2ccc(O)c(C(=O)O)c2)C1
+86,5,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,6,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,COc1cc([N+](=O)[O-])cc(C=NNC(=S)NCC(=O)O)c1OC
+87,1,COc1cc([N+](=O)[O-])cc(C=NNC(=S)NCC(=O)O)c1OC
+87,2,COc1cc([N+](=O)[O-])cc(C=NNC(=S)NCC(=O)O)c1OC
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,16,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,17,COc1cccc(NC(=S)NN=CCC(=O)c2ccccc2)c1
+87,18,COc1ccc(NC(=S)NN=CCC(=O)c2ccccc2)cc1
+87,19,COc1ccc(NC(=S)NN=CCC(=O)c2ccccc2)cc1
+87,20,COc1ccc(NC(=S)NN=CCC(=O)c2ccccc2)cc1
+88,0,[N-]=[N+]=NC(Cc1cc(O)c(O)c(C(=O)O)c1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
+88,1,[N-]=[N+]=NC(Cc1cc(O)c(O)c(C(=O)O)c1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
+88,2,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccc(O)cc2)c2ncc(-c3ccc(OC(F)(F)F)cc3)[nH]2)C1
+88,3,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccc(O)cc2)c2ncc(-c3ccc(F)cc3)[nH]2)C1
+88,4,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccc(O)cc2)c2ncc(-c3ccc4c(c3)OCO4)[nH]2)C1
+88,5,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(F)cc3)CC2)C1
+88,6,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,13,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
+88,14,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
+88,15,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
+88,16,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(Cl)cc3)o2)c1
+88,17,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(Cl)cc3)o2)c1
+88,18,NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccc3cc(C(F)(F)F)ccc3c2=O)cc1
+88,19,NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccc3cc(C(F)(F)F)ccc3c2=O)cc1
+88,20,NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccc3cc(C(F)(F)F)ccc3c2=O)cc1
+89,0,O=C(NN=Cc1ccccc1O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+89,1,O=C(NN=Cc1ccccc1O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+89,2,O=C(NN=Cc1ccccc1O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+89,3,O=C(NN=Cc1ccccc1O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1CNC(=S)N1Cc1ccccc1F
+89,12,O=C1CNC(=S)N1Cc1ccccc1F
+89,13,O=C1CNC(=S)N1Cc1ccccc1F
+89,14,O=C1CNC(=S)N1Cc1ccccc1F
+89,15,O=C1CNC(=S)N1Cc1ccccc1F
+89,16,O=C1CNC(=S)N1Cc1ccccc1F
+89,17,O=C1CNC(=S)N1Cc1ccccc1F
+89,18,O=C1CNC(=S)N1Cc1ccccc1F
+89,19,O=C1CNC(=S)N1Cc1ccccc1F
+89,20,O=C1CNC(=S)N1Cc1ccccc1F
+90,0,COc1ccc(S(=O)(=O)N2CC(O)C(O)(CO)C2)cc1
+90,1,COc1ccc(S(=O)(=O)N2CC(O)C(O)(C(=O)O)C2)cc1
+90,2,COc1ccc(S(=O)(=O)N2CC(O)C(O)(C(=O)O)C2)cc1
+90,3,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,4,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,5,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,6,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,7,COc1cccc(OC2(C(=O)O)CCCCc3ccccc32)c1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1OC
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1OC
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,13,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,14,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,15,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,16,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,17,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,18,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,19,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,20,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+91,0,N=C(CSCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)N(O)C(CO)CO
+91,1,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,2,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,3,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,4,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,5,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,6,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,7,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,12,CS(=O)(=O)CC1CC(O)CC(C#Cc2ccc(F)c(F)c2)O1
+91,13,CS(=O)(=O)CC1CC(O)CC(C#Cc2ccc(F)c(F)c2)O1
+91,14,CS(=O)(=O)CC1CC(O)CC(C#Cc2ccc(F)c(F)c2)O1
+91,15,CS(=O)(=O)CC1C(OO)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O
+91,16,CS(=O)(=O)CC1C(OO)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O
+91,17,CS(=O)(=O)CC1C(OO)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O
+91,18,CS(=O)(=O)CC1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(CO)C(O)C1O
+91,19,CS(=O)(=O)CC1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(CO)C(O)C1O
+91,20,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(F)(F)F)c2C1
+92,0,CC(CCn1ncc2cc(-c3ccccc3OC(F)(F)F)ccc21)(C(=O)NO)S(C)(=O)=O
+92,1,CC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
+92,2,CC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
+92,3,CC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
+92,4,CC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
+92,5,CCC(Cn1cnc(-c2cccc(C(F)(F)F)c2)n1)n1c(=O)oc2ccccc21
+92,6,CCC(Cn1cnc(-c2cccc(C(F)(F)F)c2)n1)N1CCOC1=O
+92,7,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)n1cccn1
+92,8,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)C
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,14,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,15,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,16,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,17,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,18,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,19,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(-c4ccccc4)c3)c2)n[nH]c1=S
+92,20,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(-c4ccccc4)c3)c2)n[nH]c1=S
+93,0,Cn1c(-c2nonc2N)nc2c3ccccc3nc(NCC(N)Cc3ccccc3)c21
+93,1,Cn1c(-c2nonc2N)nc2c3ccccc3nc(NCC(N)Cc3ccccc3)c21
+93,2,Cn1c(CN2C(=O)C(=NOCC(N)=O)c3ccccc32)nc2ccccc21
+93,3,Cn1c(CN(Cc2ccccn2)C(=O)NCc2ccccc2)nc2ccccc21
+93,4,Cn1c(CN(Cc2ccccn2)C(=O)NCc2ccccc2)nc2ccccc21
+93,5,Cn1c(C(C#N)N2CCC(Nc3ncccn3)C2)nc2ccccc21
+93,6,Cn1c(C(C#N)N2CCC(Nc3ncccn3)C2)nc2ccccc21
+93,7,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2)c2ccccc21
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,14,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,15,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,16,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,17,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..7cc31b5cd091bd403b225c209f1e07fd0517b346
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_2.csv
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+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
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+43,17,O=C(Nc1ccccc1)c1nnc[nH]1
+43,18,O=C(Nc1ccccc1)c1nnc[nH]1
+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)c1nnc[nH]1
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+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1CCC(NC(=O)C=Cc2ccccc2O)CC1
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+46,7,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,8,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,12,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,13,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,14,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,15,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,16,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)C2CCCC2)CC1
+46,17,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)C2CCCC2)CC1
+46,18,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)C2CCCC2)CC1
+46,19,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)C2CCCC2)CC1
+46,20,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)C2CCCC2)CC1
+47,0,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1Cl
+47,1,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1Cl
+47,2,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1Cl
+47,3,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1Cl
+47,4,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
+47,5,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,6,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,7,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,13,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,14,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,15,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,16,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,17,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,18,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,19,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,20,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+48,0,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,1,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,2,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,3,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,4,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,5,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,6,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,7,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,8,OCCC(c1ccccc1)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccc(F)cc1
+48,14,OCCC(c1ccccc1)c1ccc(F)cc1
+48,15,OCCC(c1ccccc1)c1ccc(F)cc1
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+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,17,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,18,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,19,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,20,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+59,0,COc1ccccc1-n1cnc(C(N)=O)n1
+59,1,COc1ccccc1-n1cnc(C(N)=O)n1
+59,2,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,3,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,4,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,5,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,6,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,7,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,13,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,14,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,15,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,16,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,17,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,18,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,19,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,20,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+60,0,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,18,O=C(CCCCCCCP(=O)(O)O)NCC(O)CO
+60,19,O=C(CCCCCCCP(=O)(O)O)NCC(F)(F)F
+60,20,O=C(CCCCCCCP(=O)(O)O)NCC(F)(F)F
+61,0,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,1,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,2,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,3,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,4,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+61,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,12,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,13,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,14,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,15,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,16,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CC3CCC2C3)CC1
+61,17,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CC3CCC2C3)CC1
+61,18,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CC3CCC2C3)CC1
+61,19,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CC3CCC2C3)CC1
+61,20,O=C(NCC1CCC(C(=O)NC2CC3CCC2C3)CC1)c1cccc(F)c1
+62,0,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,1,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,2,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,3,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,4,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,5,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,6,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,19,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,20,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1
+63,17,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,18,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)C(C)NCc1ccccc1
+64,1,CCC(C)C(C)NCc1ccccc1
+64,2,CCC(C)C(C)NCc1ccccc1
+64,3,CCC(C)C(C)NCc1ccccc1
+64,4,CCC(C)C(C)(N)Cc1ccccc1
+64,5,CCC(C)C(C)(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,1,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,1,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,2,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,3,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,4,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,17,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,18,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,19,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,20,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NO
+67,19,COC(=O)CCNC(N)=NO
+67,20,COC(=O)CCNC(N)=NO
+68,0,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,1,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,2,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,3,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+68,20,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)C1=O
+69,0,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,1,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,2,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,20,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+70,0,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,1,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,2,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,3,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,14,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,15,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,16,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,17,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,18,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,19,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,20,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,2,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,3,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,4,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,5,CCC(NCC(N)C(=O)O)c1cnccn1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,16,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,17,CC1CC2CCCC23CC2C(C)CC(C(C)CNC(=O)NC(C)(C)C)C2CC3C1O
+73,18,CC1CC2CCCC23CC2C(C)CC(C(C)CNC(=O)NC(C)(C)C)C2CC3C1O
+73,19,CC1CC2CCCC23CC2C(C)CC(C(C)CNC(=O)NC(C)(C)C)C2CC3C1O
+73,20,CC1CC2CCCC23CC2C(C)CC(C(C)CNC(=O)NC(C)(C)C)C2CC3C1O
+74,0,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,1,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,2,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,3,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,4,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,5,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,15,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,16,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,17,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,18,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+74,19,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+74,20,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1F
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
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+75,17,CNC(=O)Nc1ccccc1I
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+75,19,CNC(=O)Nc1ccccc1I
+75,20,CNC(=O)Nc1ccccc1I
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+76,1,O=C(C=Cc1ccccc1)C1SCCCS1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+78,0,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,1,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,2,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
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+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
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+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,18,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,19,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,20,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+79,0,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,1,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,2,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
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+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,7,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,8,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,12,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,13,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,14,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,15,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,16,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,17,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,18,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,19,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,20,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+83,0,CCN(CC)CC(=O)Nc1c(C)ccnc1Cl
+83,1,CCN(CC)CC(=O)Nc1c(C)ccnc1Cl
+83,2,CCN(CC)CC(=O)Nc1c(C)ccnc1Cl
+83,3,CCN(CC)CC(=O)Nc1c(C)ccnc1Cl
+83,4,CCN(CC)CC(=O)Nc1c(C)ccnc1Cl
+83,5,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCC(C)(C)C3(CCCC(C)(C)C3)C2)C1
+83,6,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCC(C)(C)C3(CCCC(C)(C)C3)C2)C1
+83,7,CCN(CC)Cc1nccnc1Cl
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CC(=O)NC1CC1
+83,15,Cc1nonc1CC(=O)NC1CC1
+83,16,Cc1nonc1CC(=O)NC1CC1
+83,17,Cc1nonc1CC(=O)NC1CC1
+83,18,CCCc1nnc(NC(=O)C2CCC2)s1
+83,19,CCCc1nnc(NC(=O)C2CCC2)s1
+83,20,CCCc1nnc(NC(=O)C2CCC2)s1
+84,0,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,1,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,2,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,1,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,18,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,19,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,20,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccccc21
+86,0,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,1,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,15,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,16,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,17,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,18,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,19,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,20,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C(NCc1cccc(Cl)c1)C1CC(=O)N(C(Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3[nH]2)C1
+88,1,O=C(NCc1cccc(Cl)c1)C1CC(=O)N(C(Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3[nH]2)C1
+88,2,O=C(NCc1cccc(Cl)c1)C1CC(=O)N(C(Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3[nH]2)C1
+88,3,O=C(NCc1cccc(Cl)c1)C1CC(=O)N(C(Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3[nH]2)C1
+88,4,O=C(NCc1cccc(Cl)c1)C1CC(=O)N(C(Cc2ccc(OCc3ccccc3)cc2)c2nc3ccccc3[nH]2)C1
+88,5,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(F)cc3)CC2)C1
+88,6,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(F)cc3)CC2)C1
+88,7,O=C(NCc1cccc(Br)c1)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(F)cc3)CC2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,16,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,17,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,18,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,19,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+88,20,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(C(F)(F)F)cc2)c1
+89,0,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,1,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,2,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,3,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,4,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,5,O=c1[nH]c2c(Cl)cccc2n1CC1(c2ccccc2)CC1
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,15,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,16,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+89,17,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+89,18,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+89,19,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+89,20,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+90,0,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,1,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,2,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,3,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,4,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,5,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,6,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,7,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,12,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,13,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,14,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,15,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,16,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,17,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,18,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,19,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,20,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+91,0,N=C(N)c1ccc(-c2coc(-c3ccc(OC(F)(F)F)c4cc(O)ccc34)c2)cc1
+91,1,N=C(N)c1ccc(-c2coc(-c3ccc(OC(F)(F)F)c4cc(O)ccc34)c2)cc1
+91,2,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(Cl)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8f5fa12e5440d6939d32cf0369879aea17364fdb
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_3.csv
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+34,11,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,13,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,14,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,15,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,16,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,17,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,18,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,19,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,20,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+35,0,O=C(CCn1cnc2c(CN3CCCC3)cccc2c1=O)NCc1ccc(Cl)cc1
+35,1,O=C(CCn1cnc2c(CN3CCCC3)cccc2c1=O)NCc1ccc(Cl)cc1
+35,2,O=C(CCn1cnc2c(CN3CCCC3)cccc2c1=O)NCc1ccc(Cl)cc1
+35,3,O=C(CCn1cnc2c(-c3ccc(Cl)cc3)cccc2c1=O)NCCN1CCCCC1
+35,4,O=C(CCn1cnc2c(-c3ccc(Cl)cc3)cccc2c1=O)NCCN1CCCCC1
+35,5,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,6,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,12,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,13,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,14,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,15,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,16,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,17,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,18,O=C(Cc1ccccc1Nc1ncnc2ccc(-c3ccsc3)cc12)NCc1cccs1
+35,19,O=C(Cc1ccccc1Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)NCc1ccccc1
+35,20,O=C(Cc1ccccc1Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)NCc1ccccc1
+36,0,Cc1ccc(-c2nnsc2Cl)cc1F
+36,1,Cc1ccc(-c2nnsc2Cl)cc1F
+36,2,Cc1ccc(-c2nnsc2Cl)cc1F
+36,3,Cc1ccc(-c2nnsc2Cl)cc1F
+36,4,Cc1ccc(-c2nnsc2Cl)cc1F
+36,5,Cc1ccc(-c2nnsc2Cl)cc1F
+36,6,Cc1ccc(-c2nnsc2Cl)cc1F
+36,7,Cc1ccc(-c2nnsc2Cl)cc1F
+36,8,Cc1ccc(-c2nnsc2Cl)cc1F
+36,9,Cc1ccc(C=CC#N)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,Cc1ccc(C=CC#N)cc1Cl
+36,12,Cc1ccc(C=CC#N)cc1Cl
+36,13,Cc1ccc(C=CC#N)cc1Cl
+36,14,Cc1ccc(C=CC#N)cc1Cl
+36,15,Cc1ccc(C=CC#N)cc1Cl
+36,16,Cc1ccc(C=CC#N)cc1Cl
+36,17,Cc1ccc(C=CC#N)cc1Cl
+36,18,Cc1ccc(C=CC#N)cc1Cl
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+37,1,COc1cccc(C(C)(C)c2ccc(S(C)(=O)=O)cc2)c1
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+38,6,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,7,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,8,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,9,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,11,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,13,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,14,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,15,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,16,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,17,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,18,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,19,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+38,20,COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
+39,0,C=CCN1CCCC1Oc1ccc(C)c(F)c1
+39,1,C=CCN1CCCC1Oc1ccc(C)c(F)c1
+39,2,C=CCN1CCCC1Oc1ccc(C)c(F)c1
+39,3,C=CCN1CCCC1Oc1ccc(C)c(F)c1
+39,4,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,5,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,6,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,7,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,14,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,15,C=CCNc1ccc(OC(C)(C)C)cc1
+39,16,C=CCNc1ccc(OC(C)(C)C)cc1
+39,17,C=CCNc1ccc(OC(C)(C)C)cc1
+39,18,C=CCNc1ccc(OC(C)(C)C)cc1
+39,19,C=CCNc1ccc(OC(C)(C)C)cc1
+39,20,C=CCNc1ccc(OC(C)(C)C)cc1
+40,0,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,1,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,2,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,3,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,4,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,5,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,6,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,7,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,8,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,9,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCNC(=O)c1ccc(Sc2ccccc2)c(OC)c1
+40,12,CCCNC(=O)c1ccc(Sc2ccccc2)c(OC)c1
+40,13,CCCNC(=O)c1ccc(Sc2ccccc2)c(OC)c1
+40,14,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c([N+](=O)[O-])c1
+40,15,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c([N+](=O)[O-])c1
+40,16,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
+40,17,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
+40,18,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
+40,19,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
+40,20,CCCNC(=O)c1ccc(Sc2nnc[nH]2)c(Br)c1
+41,0,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,1,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,2,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,3,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,4,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,5,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,6,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,7,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,17,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,18,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,19,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,20,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+42,0,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,1,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,2,O=[N+]([O-])CSC(=S)NCc1ccccn1
+42,3,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,4,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,14,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,15,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,16,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,17,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,18,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,19,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,20,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+43,0,O=C(Nc1ccccc1)C1CCCN1
+43,1,O=C(Nc1ccccc1)C1CCCN1
+43,2,O=C(Nc1ccccc1)C1CCCN1
+43,3,O=C(Nc1ccccc1)C1CCCN1
+43,4,O=C(Nc1ccccc1)C1CCCN1
+43,5,O=C(Nc1ccccc1)C1CCCN1
+43,6,O=C(Nc1ccccc1)C1CCCN1
+43,7,O=C(Nc1ccccc1)C1CCCN1
+43,8,O=C(Nc1ccccc1)C1CCCN1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)N1CCC1
+43,15,O=C(Nc1ccccc1)N1CCC1
+43,16,O=C(Nc1ccccc1)N1CCC1
+43,17,O=C(Nc1ccccc1)N1CCC1
+43,18,O=C(Nc1ccccc1)N1CCC1
+43,19,O=C(Nc1ccccc1)N1CCC1
+43,20,O=C(Nc1ccccc1)N1CCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,1,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,2,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,3,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,4,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,5,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,6,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+58,7,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,8,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,17,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,18,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,19,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,20,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+59,0,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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+63,0,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
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+66,16,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,17,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,18,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,19,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+66,20,CCOc1ccc(Nc2cc(C3CC3)nc(NCc3cn(Cc4ccccc4)nn3)n2)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NO
+67,19,COC(=O)CCNC(N)=NO
+67,20,COC(=O)CCNC(N)=NCC1CCOC1
+68,0,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,1,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,2,CCC(CC)C(=O)Nc1nc2ccc(-c3cccc(OCCN4CCN(C)CC4)n3)cc2[nH]1
+68,3,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,4,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CNCCc4ccc(Cl)cc4)o3)[nH]c2c1
+68,20,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CNCCc4ccc(Cl)cc4)o3)[nH]c2c1
+69,0,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,1,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,2,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,3,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,4,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,5,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cc(Cl)ccc43)cc2s1
+69,6,CC(C)Nc1nc2ccc(NC(=O)Cn3nc(-c4ccccc4)c4cnc(N5CCOCC5)nc43)cc2s1
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+69,20,CC(NCCN1CCOCC1)c1ccc(-n2nc(C=CC(=O)O)oc2=O)cc1
+70,0,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,1,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,2,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,3,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NCP(=O)(O)O)c1OC
+70,13,COc1cccc(NCP(=O)(O)O)c1OC
+70,14,COc1cccc(NCP(=O)(O)O)c1OC
+70,15,COc1cccc(NCP(=O)(O)O)c1OC
+70,16,COc1ccccc1NCP(=O)(O)O
+70,17,COc1ccccc1NCP(=O)(O)O
+70,18,COc1ccccc1NCP(=O)(O)O
+70,19,COc1ccccc1NCP(=O)(O)O
+70,20,COc1ccccc1NCP(=O)(O)O
+71,0,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(=O)O)C(=O)O
+73,1,CCC(NCC(N)C(=O)O)C(=O)O
+73,2,CCC(NCC(N)C(=O)O)C(=O)O
+73,3,CCC(NCC(N)C(=O)O)c1cnccn1
+73,4,CCC(NCC(N)C(=O)O)c1cnccn1
+73,5,CCC(NCC(N)C(=O)O)c1cnccn1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,16,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,17,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,18,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,19,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,20,CC(CNC(C)(C)C)NC(=O)C1CCC1
+74,0,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,1,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,2,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,3,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,4,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,5,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,14,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,15,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,16,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C2(CCNCC2)C1=O
+74,17,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,18,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,19,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1c1nc2ccccc2[nH]1
+74,20,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1Cc1ccccc1
+75,0,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,1,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,2,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,3,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)Nc1ccccc1I
+75,16,CNC(=O)NC1CCS(=O)(=O)C1
+75,17,CNC(=O)NC1CCS(=O)(=O)C1
+75,18,CNC(=O)NC1CCS(=O)(=O)C1
+75,19,CNC(=O)NC1CCS(=O)(=O)C1
+75,20,CNC(=O)NC1CCS(=O)(=O)C1
+76,0,O=C(C=Cc1ccccc1)C1=Nc2ccccc2SC1
+76,1,O=C(C=Cc1ccccc1)C1=Nc2ccccc2SC1
+76,2,O=C(C=Cc1ccccc1)C1=Nc2ccccc2SC1
+76,3,O=C(C=Cc1ccccc1)C1=Nc2ccccc2SC1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=c1nc(Cc2ccccc2)ss1
+77,0,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,1,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,2,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,3,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+78,0,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,1,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,2,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,3,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,4,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,20,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+79,0,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,1,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,2,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,3,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,4,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,5,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,6,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,7,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(c2ccccc2)O1
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,1,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(N(C)C)cc2)c2ccccc12
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(N(C)C)cc2)c2ccccc12
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,19,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+81,20,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N(C)C)n3)CCN(CCO)C4)cc2)c1
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,20,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+83,0,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,1,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,2,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,3,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,4,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1OC(C)C
+83,13,CCN(CC)Cc1nsnc1O
+83,14,CCN(CC)Cc1nsnc1O
+83,15,CCN(CC)Cc1nsnc1O
+83,16,CCN(CC)Cc1nsnc1O
+83,17,CCN(CC)Cc1nsnc1O
+83,18,CCN(CC)Cc1nsnc1O
+83,19,CCN(CC)Cc1nsnc1O
+83,20,CCN(CC)Cc1nsnc1O
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,1,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,14,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,15,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,16,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,17,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,18,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,19,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,20,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+86,0,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,1,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,2,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,3,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,15,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,16,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,17,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,18,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,19,COc1ccccc1S(=O)(=O)N1CCC1C(=O)c1ccc(F)cc1
+86,20,COc1ccccc1S(=O)(=O)N1C(C#N)C(c2ccc(-c3ccccc3)cc2)C1CO
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,1,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,2,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,3,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,4,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,5,O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,16,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
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+88,18,O=C(O)c1ccc2c(c1)C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8ef66a840f86255e0230e1083b329bb668b58e3f
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_4.csv
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+43,0,O=C(Nc1ccccc1)c1nnc[nH]1
+43,1,O=C(Nc1ccccc1)c1nnc[nH]1
+43,2,O=C(Nc1ccccc1)c1nnc[nH]1
+43,3,O=C(Nc1ccccc1)c1nnc[nH]1
+43,4,O=C(Nc1ccccc1)c1nnc[nH]1
+43,5,O=C(Nc1ccccc1)c1nnc[nH]1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)c1nnc[nH]1
+43,18,O=C(Nc1ccccc1)c1nnc[nH]1
+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)N1CCCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
+45,1,CC(C)=CCCC(C)=CCNC1C(O)C(O)C(O)C(NC(=O)CCCCCCCCCCCCCCCN)C1O
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+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,12,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,13,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,14,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,15,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+45,20,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+46,0,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
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+46,4,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,5,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,6,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,7,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,8,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
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+47,3,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,4,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
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+47,6,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
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+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
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+48,0,OCCC(c1ccccc1)c1ccc(F)cc1
+48,1,OCCC(c1ccccc1)c1ccc(F)cc1
+48,2,OCCC(c1ccccc1)c1ccc(F)cc1
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+50,11,CNCC(O)C(N)C(=O)O
+50,12,CNCC(O)CN1CCOCC1
+50,13,CNCC(O)CN1CCOCC1
+50,14,CNCC(O)CN1CCOCC1
+50,15,CNCC(O)CN1CCOCC1
+50,16,CNCC(O)CN1CCOCC1
+50,17,CNCC(O)CN1CCOCC1
+50,18,CNCC(O)CN1CCOCC1
+50,19,CNCC(O)CN1CCOCC1
+50,20,CNCC(O)CN1CCOCC1
+51,0,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,1,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,2,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,3,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,4,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,5,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,6,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,7,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,8,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,12,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,13,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,14,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,15,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,16,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,17,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,18,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,19,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,20,CC(=O)NCCC(NC(C)=O)C(=O)O
+52,0,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cc1
+52,1,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cc1
+52,2,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cc1
+52,3,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cc1
+52,4,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cc1
+52,5,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,6,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,7,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,8,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,9,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,12,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,13,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,14,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,15,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,16,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,17,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,18,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,19,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,20,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+53,0,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,1,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,2,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,3,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,4,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,5,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+53,6,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,7,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,8,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,9,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,10,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,11,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,12,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,13,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,14,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
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+56,13,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,14,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,15,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,16,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,17,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,18,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
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+56,20,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
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+57,3,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,4,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,5,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,15,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,16,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,17,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,18,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,19,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,20,O=C(CCc1cccc(F)c1)Nc1ccccn1
+58,0,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+58,2,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,3,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,4,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,5,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,17,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,18,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,19,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,20,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+59,0,COc1ccccc1N1CCN(C(C)=O)CC1
+59,1,COc1ccccc1N1CCN(C(C)=O)CC1
+59,2,COc1ccccc1N1CCN(C(C)=O)CC1
+59,3,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,4,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,5,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,6,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,7,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,8,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,9,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,12,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,13,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,14,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,15,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,16,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,17,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,18,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,19,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,20,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+60,0,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,19,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,20,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+61,0,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,1,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,2,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,3,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,4,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,12,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,13,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,14,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,15,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,16,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,17,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,18,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,19,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+61,20,CNC(=O)C1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
+62,0,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,1,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,2,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,3,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,4,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,5,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,19,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,20,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+63,0,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,19,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,20,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+64,0,CCC(C)C(C)NCc1ccccc1
+64,1,CCC(C)C(C)NCc1ccccc1
+64,2,CCC(C)C(C)NCc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CCC(C)C(N)Cc1ccccc1
+64,16,CCC(C)C(N)Cc1ccccc1
+64,17,CCC(C)C(N)Cc1ccccc1
+64,18,CCC(C)C(N)Cc1ccccc1
+64,19,CCC(C)C(N)Cc1ccccc1
+64,20,CCC(C)C(N)Cc1ccccc1
+65,0,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,1,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,2,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,19,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,20,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+66,0,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,1,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,2,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,3,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,4,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,18,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,19,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,20,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(N)=NO
+67,15,COC(=O)CCNC(N)=NO
+67,16,COC(=O)CCNC(N)=NO
+67,17,COC(=O)CCNC(N)=NO
+67,18,COC(=O)CCNC(N)=NO
+67,19,COC(=O)CCNC(N)=NO
+67,20,COC(=O)CCNC(N)=NO
+68,0,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,1,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,2,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,3,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,4,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,16,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,17,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,18,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,19,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,20,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+69,0,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,1,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,2,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,16,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,17,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,18,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,19,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,20,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+70,0,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,1,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,2,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,3,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,4,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,5,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,6,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,7,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,8,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,16,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,17,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,18,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,19,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,20,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,19,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,20,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+72,0,O=C(O)c1ccccc1Br
+72,1,O=C(O)c1ccccc1Br
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CCC(NCC(N)C(=O)O)C(=O)O
+73,1,CCC(NCC(N)C(=O)O)C(=O)O
+73,2,CCC(NCC(N)C(=O)O)C(=O)O
+73,3,CCC(NCC(N)C(=O)O)c1cnccn1
+73,4,CCC(NCC(N)C(=O)O)c1cnccn1
+73,5,CCC(NCC(N)C(=O)O)c1cnccn1
+73,6,CCC(NCC(N)C(=O)O)c1cnccn1
+73,7,CCC(NCC(N)C(=O)O)c1cnccn1
+73,8,CCC(NCC(N)C(=O)O)c1cnccn1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,14,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,15,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,16,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,17,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,18,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,19,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,20,CC(CNC(C)(C)C)NC(=O)C1CCC1
+74,0,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,1,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,2,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,3,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,4,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,5,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,15,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,16,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,17,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,18,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,19,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,20,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=C(C=Cc1ccccc1)C1SCCCS1
+76,1,O=C(C=Cc1ccccc1)C1SCCCS1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)C1SCCCS1
+77,0,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,1,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,2,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,3,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,4,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,20,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+78,0,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,1,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,2,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,3,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,4,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,20,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+79,0,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,1,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,2,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+80,0,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,1,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,2,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,5,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,6,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,7,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,8,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,9,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,12,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,13,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,14,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,15,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,16,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,18,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,19,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,20,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+82,0,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,1,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,2,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,CCN(CC)Cc1nccnc1OC(C)C
+83,1,CCN(CC)Cc1nccnc1OC(C)C
+83,2,CCN(CC)Cc1nccnc1OC(C)C
+83,3,CCN(CC)Cc1nccnc1OC(C)C
+83,4,CCN(CC)Cc1nccnc1OC(C)C
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CC(=O)NC1CC1
+83,15,Cc1nonc1CC(=O)NC1CC1
+83,16,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,17,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,18,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,19,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,20,CCCc1nnc(NC(=O)c2cnccc2F)s1
+84,0,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,1,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,2,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,20,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+85,0,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,1,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,2,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,3,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,4,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,18,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,19,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,20,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+86,0,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,1,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,2,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,3,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,4,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
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+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,20,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+87,0,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,1,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,2,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,3,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,4,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+88,0,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,1,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,2,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,3,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,4,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,5,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,6,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,15,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,16,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,17,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,18,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,19,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,20,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+89,0,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,1,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,2,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,3,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,4,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,5,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,13,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,14,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,15,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,16,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,17,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,18,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,19,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,20,O=C1NCCN1CC(O)c1cccc(Cl)c1
+90,0,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,1,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,2,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,3,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,4,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,5,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,6,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,7,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,13,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,14,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,15,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,16,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,17,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,18,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,19,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,20,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+91,0,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,1,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,2,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,3,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,4,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,5,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,6,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,7,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,14,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,15,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,16,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,17,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,18,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,19,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,20,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)CC1OC(O)C(O)C(O)C1O
+92,0,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,1,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,2,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,3,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,4,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,5,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,15,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,16,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,17,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,18,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+92,19,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+92,20,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+93,0,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,1,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,2,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,3,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,4,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,5,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,6,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,14,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,15,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,16,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,17,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,18,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,19,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+93,20,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+94,0,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,1,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,2,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,3,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,4,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,5,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,6,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,7,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,14,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,15,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,16,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,17,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,18,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,19,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,20,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+95,0,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,1,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,2,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,3,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,4,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,5,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,6,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,15,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,16,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,17,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,18,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,19,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,20,CNC(=O)c1ccc(OCc2ccccc2)cn1
+96,0,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,1,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,2,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,3,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,4,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1848fc4b823fc88cdf2b9a5ec70e51c4a2300050
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_5.csv
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+23,14,O=C1CNC2(CCCCN2)C(O)(C(=O)O)C1Cc1ccccc1
+23,15,O=C1CNC2(CCCCN2)C(O)(C(=O)O)C1Cc1ccccc1
+23,16,O=C(Cc1ccccc1)N1CC(O)(C(=O)O)C(O)CC1O
+23,17,O=C(Cc1ccccc1)N1CC(O)(C(=O)O)C(O)CC1O
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+23,19,O=C(Cc1ccccc1)N1CCCC(O)(C(=O)O)C1O
+23,20,O=C(O)C1N(C(=O)COc2ccccc2)CCCC1(O)C(=O)O
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+24,1,CN1CC=C(c2nnc(-c3c(F)cccc3Cl)o2)CC1
+24,2,CN1CC=C(c2nnc(-c3c(F)cccc3Cl)o2)CC1
+24,3,CN1CC=C(C#CC(C)(C)C)CC1
+24,4,CN1CC=C(C#CC(C)(C)C)CC1
+24,5,Cn1cc(C(=O)C2CC2c2ccccc2)cc1C(=O)O
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+24,9,CN1CC(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)O)C1
+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+24,11,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1ccco1
+24,12,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2
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+24,17,O=C(NO)C(=O)NNC(=O)c1ccc(-c2c(F)cccc2Cl)o1
+24,18,COC(=O)NNC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
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+25,0,Clc1ccc(-c2cnc3ccccc3n2)cc1Cl
+25,1,Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl
+25,2,Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl
+25,3,Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl
+25,4,O=c1cnc2ccccc2n1Cc1cc(Cl)ccc1Cl
+25,5,CC(C)c1cc(Oc2ncnc3ccccc23)ccn1
+25,6,CC(C)c1cc(Oc2ncnc3ccccc23)c2cccc(Cl)c2n1
+25,7,CC(C)c1cc(OC(=O)Nc2ccccn2)c2ccccc2n1
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+25,9,CC(C)Cn1c(=O)c(Oc2ccccn2)cc2cccc(Cl)c21
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+25,11,CC(C)CNC(=O)c1cnc2ccccc2c1O
+25,12,CC(C)CNC(=O)Oc1c(Cl)cc2ncccc2c1Cl
+25,13,CC(C)CNC(=O)Oc1c(Cl)cc2ncccc2c1Cl
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+25,15,CC(C)(C)NC(=O)Nc1cnccc1Oc1cccc2ccccc12
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+25,17,CC(C)(C)OC(=O)Nc1nc(NC(=O)Oc2ccccc2)c2cccc(Cl)c2n1
+25,18,CC(C)(C)OC(=O)NC(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
+25,19,CC(C)(C)OC(=O)NC(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
+25,20,CC(C)(C)OC(=O)NC(NC(=O)OCc1ccccc1)(C(=O)OC(C)(C)C)C(F)(F)F
+26,0,CCCCCCCCC1CCCS1(=O)=O
+26,1,CCCCCCCCC1CCCS1(=O)=O
+26,2,CCCCCCCCC1CCCS1(=O)=O
+26,3,CCCCCCCCC1CCCS1(=O)=O
+26,4,CCCCCCCCC1CC(C)(O)CS1
+26,5,CCCCCCCC#CC(=O)O
+26,6,CCCCCCCCSc1cnns1
+26,7,CCCCCCCCSC(C)=O
+26,8,CCCCCCCCSC(=O)c1ccco1
+26,9,CCCCCCCCS(=O)(=O)O
+26,10,CCCCCCCCOS(C)(=O)=O
+26,11,CCCCCCCOC(=O)C1SC(O)C(O)C1O
+26,12,CCCCCCCOC(=O)C1SC(O)C(O)C1O
+26,13,CCCCCCCOC(=O)C1SC(O)C(O)C1O
+26,14,CCCCCCOC(=O)C=Cc1ccco1
+26,15,CCCCCCOC(=O)C=Cc1ccco1
+26,16,CCCCCCOC(=O)C=Cc1ccco1
+26,17,CCCCCCOC(=O)COC(=O)c1ccco1
+26,18,CCCCCCOC(=O)COC(=O)c1ccco1
+26,19,CCCCCCOC(=O)COC(=O)c1ccco1
+26,20,CCCCCCOC(=O)COC(=O)c1ccco1
+27,0,FC(F)(F)c1cc(-c2ccc(-c3ccncc3)cn2)nc(-c2ccccc2)n1
+27,1,FC(F)(F)c1cc(-c2ccnc(-c3ccccn3)c2)nc(-c2ccccc2)n1
+27,2,FC(F)(F)c1cc(-c2ccnc(-c3cncnc3)c2)nc(-c2ccccc2)n1
+27,3,Fc1ccc(CN2CCC(c3cc(-c4ccncc4)nc(-c4ccccc4)n3)CC2)cc1
+27,4,Fc1ccc(CN2CCC(c3cc(-c4ccncc4)nc(-c4ccccc4)n3)CC2)cc1
+27,5,CCCCc1cncc(-c2cc(-c3ccc(O)cc3)nc(N)n2)c1
+27,6,CCCCc1cncc(-c2ccnc(N(C)C)n2)c1
+27,7,CCCCC1c2c(C(F)(F)F)n[nH]c2CCN1CC(C)C
+27,8,CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C
+27,9,CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C
+27,10,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,11,CCCCC1c2ncn(C)c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,12,CCCCc1noc(-c2ccc(N(C)C(=O)c3ccncc3)cc2)n1
+27,13,CCOc1cccc(CC(C)Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
+27,14,CCOc1cccc(CC(C)Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
+27,15,CCOCC(Cc1ccc(N(C(=O)c2ccncc2)c2ccccn2)cc1)C(=O)O
+27,16,CCOCC(Cc1ccc(N(C(=O)c2ccncc2)c2ccccn2)cc1)NC(=O)OC(C)(C)C
+27,17,CCOCC(C)Nc1ncc2cc(C(C)(C)C)c(=O)n(Cc3ccco3)c2n1
+27,18,CCOCC(C)Nc1nccc(N2C(=O)OCC2C(C)C)n1
+27,19,CCOCC(C)NC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
+27,20,CCOCC(=O)NC(c1ccc(Cl)cc1)C1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
+28,0,CCOC(=O)c1csc2nc(-c3ccccc3)cc(=O)n12
+28,1,CCOC(=O)c1csc2nc(-c3ccccc3)cc(=O)n12
+28,2,CCOC(=O)c1csc2nc(-c3ccccc3)cc(=O)n12
+28,3,CCOC(=O)c1sc(=Nc2ccc3ccccc3c2)n(C)c1C
+28,4,CCOC(=O)c1sc(=Nc2ccccc2Br)n(C)c1C
+28,5,CCOC(=O)c1sc(=NC(=O)c2ccccc2)n(C)c1C
+28,6,CCOC(=O)N1C=CSC1c1ccccc1OC
+28,7,CCOC(=O)N(c1nc(-c2ccccc2)cs1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
+28,8,CCOC(=O)N(C(=O)c1ccccc1Br)C1C=CS(=O)(=O)C1
+28,9,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,10,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,11,CCOC(=O)N(C(=O)OCC)c1ccccc1[N+](=O)[O-]
+28,12,CCOC(=O)N(C(=O)OCC)c1ccccc1[N+](=O)[O-]
+28,13,CCOC(=O)N(C(=O)OCC)c1ccccc1Oc1ccccc1
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+34,6,CN(C)C(=O)C1CCCC1Cc1nnc(C2CCCN(C(=O)C3CCCC3)C2)o1
+34,7,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCCN1CCN(c2ccccn2)CC1
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+34,11,CN(C)C(=O)C1C2C=CC3(C2)OC13C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,12,CN(C)C(=O)CSCC(=O)NCCCn1ccc2ccc(F)cc2c1=O
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+34,14,CN(C)C(=O)COCC12CCC(C1)C(C(=O)NCCN1CCN(c3ccccn3)CC1)C2(C)C
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+34,20,CN(C)C(=O)OCC(=O)NCCCNC(=O)C(N)CCCCNC(=O)CC1(C#N)CC1
+35,0,[O-][S+](c1ccccc1)c1cccc(CCc2nnc(CN3CCCC3)o2)c1
+35,1,[O-][S+](c1cccc(CCc2csc3ccccc23)c1)C1CCNCC1
+35,2,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCCC1
+35,3,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCCC1
+35,4,O=S(=O)(c1ccccc1CCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12
+35,5,O=C(Cc1ccccc1-c1csc2ccccc12)NCCN1CCOCC1
+35,6,O=C(Cc1cc2c(cc1CN1CCN(Cc3ccccc3)CC1)OCO2)NCc1cccc2ccccc12
+35,7,O=C(Cc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1)NCCC1=CCCCC1
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+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
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+35,20,O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cccc(Br)c1
+36,0,Fc1cc(Br)ccc1Cc1cccnc1
+36,1,Fc1cc(Br)ccc1Cc1cccnc1
+36,2,Fc1cc(Br)ccc1Cc1cccnc1
+36,3,Fc1cc(Br)ccc1Cc1cccnc1
+36,4,Clc1cc(-c2csnn2)ccc1Br
+36,5,Clc1cc(-c2csnn2)ccc1Br
+36,6,Fc1cc(Br)ccc1-c1csnn1
+36,7,NCc1ccc(CCl)cc1
+36,8,Cc1ccc(-c2nnsc2Cl)cc1Cl
+36,9,Cc1ccc(-c2nnsc2Cl)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
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+36,13,Cc1ccc(C=C2CC2=O)c(F)c1
+36,14,Cc1ccc(C=C(Br)C#N)c(F)c1
+36,15,Cc1ccc(C(=O)OCCCl)c(F)c1
+36,16,Cc1ccc(C(=O)OCC#N)cc1Cl
+36,17,Cc1ccc(C(=O)NC2CC2)c(F)c1
+36,18,Cc1ccc(C(=O)NC2CC2)c(O)c1
+36,19,CC(COc1ccc(Cl)cc1Cl)NC=O
+36,20,CC(C)CNC(=O)Oc1ccc(Cl)cc1Cl
+37,0,Clc1cccc(-c2ccc(-c3cccnc3)cc2-c2ccccc2)c1
+37,1,Clc1cccc(-c2ccc(-c3cccnc3)cc2-c2ccccc2)c1
+37,2,Oc1cccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cccs2)c1
+37,3,Oc1cccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cccs2)c1
+37,4,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
+37,5,COc1cccc(C(c2ccc(C)cc2)(c2ccc(Cl)cc2)c2cccnc2)c1
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+37,10,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
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+38,0,COc1cccc(C2=NC(Cc3ccccc3)C(=O)NC2=O)c1
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+38,2,COc1ccc2ccccc2c1-c1nc2ccccc2[nH]c1=O
+38,3,COc1ccc2ccccc2c1-c1nc2ccccc2[nH]c1=O
+38,4,COc1ccccc1C1N=C(C)c2c(n[nH]c2-c2ccccc2)C1C#N
+38,5,COc1ccccc1CSc1nc(C)c2c(C)n(-c3ccccc3)nc2n1
+38,6,COc1ccccc1CSc1nc(C)c2c(C)n(-c3ccccc3)nc2n1
+38,7,COc1cc2c(cc1CS(=O)(=O)CCN)CCC1C2CCC2(C)C(=O)CCC12
+38,8,COc1c(C)c(O)c(C2C(C=O)=C(O)C(=O)N2Cc2ccccc2)c(O)c1C
+38,9,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,11,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,13,COCC(=O)NC1CCC2Cc3cnn(-c4ccccc4)c3C=C2C1C
+38,14,COCC(=O)NC12C(=O)N(Cc3ccccc3)C(=O)N(C)C1C(O)C1(CCCN1)CC2C
+38,15,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,16,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,17,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,18,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,19,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,20,COCCN(CCOC)C(=O)Cn1ccc(=O)[nH]c1=O
+39,0,c1ccc(-c2ccc(C3CC3)cc2)cc1
+39,1,c1ccc(-c2ccc(C3CC3)cc2)cc1
+39,2,Fc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
+39,3,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,4,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,5,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,6,Fc1ccc(COc2ccc(-c3ccccc3)cc2)cc1
+39,7,O=P(O)(O)Oc1ccc(-c2ccccc2)cc1
+39,8,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,9,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,13,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,14,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,15,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,16,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,17,C=CCOc1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1
+39,18,C=CCOc1ccc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)cc1
+39,19,C=CCOc1ccc(NC(=O)NC(C)c2ccc(OC)cc2)cc1
+39,20,C=CCOC(=O)NC(NC(C)=O)(C(=O)OCC)C(F)(F)F
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+40,1,CCCc1nc2ccccc2[nH]1
+40,2,CCCc1nc2ccccc2[nH]1
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+40,4,CCCC1=NC(Sc2ccccc2)C(=O)N1Cc1ccccc1
+40,5,CCCc1nc2cc(O)ccc2n1Cc1ccccc1
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+40,8,CCCCn1c(=O)c2ccccc2n2c(S)nnc12
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+42,1,ON=Cc1ncc(Cl)cc1Cl
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+42,3,Sc1nnc(-c2ccncc2)o1
+42,4,Sc1nnc(-c2ccncc2)o1
+42,5,CSc1ccc(-c2cccnc2)nn1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
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+42,12,O=C(NN=Cc1ccco1)c1ccncc1
+42,13,O=C(NNC(=S)Nc1cccnc1)c1ccc(Cl)cc1
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+43,2,CN1CCCC1c1ccccc1
+43,3,CN1CCCC1c1ccccc1
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+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
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+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
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+61,11,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,12,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)C1CCC(N2CCOCC2)CC1
+61,13,O=C(NCCCn1ccc2ccc(OCC(F)(F)F)cc21)C(=O)Nc1cccc(F)c1
+61,14,O=C(NCCCNC(=O)C1CC2CC(NS(=O)(=O)c3cccc(F)c3)CC(C1)C2=O)c1cccc(F)c1
+61,15,O=C(CNC(=O)c1cccc(N2CCOCC2=O)c1)NCC1CCc2ccccc2C1=O
+61,16,O=C(CNC(=O)c1cccc(F)c1)NC1CCC(CNC(=O)c2cc(F)ccc2F)CC1
+61,17,O=C(CNC(=O)c1cccc(F)c1)NC1CCC(CNC(=O)c2cc(F)ccc2F)CC1
+61,18,O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+61,19,O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+61,20,O=C(CNC(=O)Nc1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
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+62,1,O=C1NCc2c[nH]nc2CC1Cc1ccc(O)cc1
+62,2,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccco1
+62,3,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccco1
+62,4,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc([N+](=O)[O-])o1
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+62,6,O=C(NCc1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
+62,7,O=C(NCc1cn2ccccc2n1)c1ccc(OCc2ccccc2)cc1
+62,8,O=C(NCc1ccc(F)cc1)N1CCCCC1c1nccn1Cc1ccccc1
+62,9,O=C(NCc1ccc(F)cc1)N1CCCCC1COc1ccccc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,13,O=C(NCC(=O)N1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
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+62,16,O=C(NCCOc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,17,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,18,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,19,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,20,O=C(NCCO)NC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+63,0,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,1,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,2,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,3,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,4,CCCCCCCCc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)c1ccc(O)c(Cl)c1
+63,6,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,14,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,15,CCCCCCC(=O)NC(C(=O)OC)c1ccc(Cl)cc1
+63,16,CCCCCCC(=O)NC(C(=O)OC)c1ccc(Cl)cc1
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+63,18,CCCCCCC(=O)NC(C(=O)OC)c1ccc(OC)cc1
+63,19,CCCCCCC(=O)NC(=O)Nc1ccc(OC)c(OC)c1
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+64,1,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,2,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,3,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,4,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,5,CCC(CC)(Cc1ccccc1)Nc1ccccc1
+64,6,CCC(CC)(CN)Cc1ccccc1
+64,7,CCC(CC)(CN)Cc1ccccc1
+64,8,CCC(CC)C(=O)NCc1ccccc1
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+64,13,CCC(C)C(N)C(=O)NCc1ccccc1
+64,14,CCC(C)C(N)C(=O)NCc1ccccc1
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+64,17,CCC(C)(C)NC(=O)NCc1ccccc1
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+64,19,CC(=O)CCOC(=O)Nc1ccccc1
+64,20,CC(=O)OCCCNC(=O)Nc1ccccc1
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+65,7,CCCCC(=O)NCCc1ccccc1C
+65,8,CCCCC(=O)NCCc1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
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+65,15,CCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O
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+65,17,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
+65,18,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
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+65,20,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
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+66,1,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,2,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,3,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,4,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,5,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,6,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,7,CCOc1ccc2nc(NCCc3c(C)nc4ncnn4c3C)sc2c1
+66,8,CCOc1ccc2nc(NCCc3c(C)nc4nc(C)nn4c3C)sc2c1
+66,9,CCOc1ccc2nc(NCCCn3nc(C)c(O)c(C)c3=O)sc2c1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
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+66,19,CCOc1ccc(NC(=O)NC(Cc2ccccc2Cl)C(O)CNCc2ccccc2OC)cc1
+66,20,CCOC(=O)NC1CCN(C(=O)CNC(=O)c2ccccc2OCC(C)C)C1
+67,0,OC(CCCN(Cc1ccccc1)C1CCCCC1)c1ccco1
+67,1,OC(CCCNC1CCCC2(CCCCC2)C1)(CCCNC1CCCC2(CCCCC2)C1)CCNCC1CCCO1
+67,2,O=C(NCCCOc1ccccc1)C1CCCN1
+67,3,O=C(NCCCOc1ccccc1)C1CCCN1
+67,4,O=C(NCCCOc1ccccc1)C1CCCN1
+67,5,O=C(O)CNCCCO
+67,6,COC(=O)CCNCC(O)COc1ccccc1
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+67,9,COC(=O)CCNC(=S)NCC1CCCO1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCCO
+67,12,COC(=O)CCNC(N)=NCCO
+67,13,COC(=O)CNCC(O)COCc1ccccc1
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+67,15,COC(=O)COCCNC(N)=NO
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+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,13,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
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+68,15,CCC(CC)C(=O)NC1CCN(CCNC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
+68,16,CCC(C)C(NC(=O)CNC1CC(NC(=O)Cc2ccc(OC)c(OC)c2)CC(c2cccc(Cl)c2)C1)C(=O)OC
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+68,18,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(N)=O
+68,19,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(=N)N)c1)C(=O)NC(CSc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
+68,20,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC1CCN(Cc2ccc3cc(OC)c(OC)cc3c2)CC1
+69,0,S=C1NN=C(Cc2ccc(Cl)cc2)C1=CC=Cc1ccccc1
+69,1,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,2,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,3,S=C(NCc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)=N1
+69,4,S=C(NCc1ccc(Cl)cc1)N1N=C(c2nc3ccccc3s2)CC1c1ccc(Cl)cc1
+69,5,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)CCl)ccc21
+69,6,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,7,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,8,CC(C)Nc1c(Nc2ccc(-c3nc4cccnc4s3)c(C(F)(F)F)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)c(Cl)cc21
+69,13,COC(=O)CNc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,14,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,15,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,16,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,17,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,18,COC(=O)NCCNC(=O)Nc1nc2cc3nc(NC(=O)C4CC4)sc3cc2s1
+69,19,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+69,20,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+70,0,O=P(O)(O)Cc1ccccc1O
+70,1,O=P(O)(O)Cc1ccccc1O
+70,2,O=P(O)(O)Cc1ccccc1O
+70,3,O=P(O)(O)Cc1ccccc1O
+70,4,O=P(O)(O)CNc1cccc(O)c1O
+70,5,O=P(O)(O)CNc1cccc(O)c1O
+70,6,OCC1(Nc2cccc3ccccc23)CCCCC1
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1ccccc1NCP(=O)(O)O
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,12,O=C(NC1=C(O)C=C(O)C(O)C1)c1ccccc1
+70,13,O=C(OCNC(=O)P(=O)(O)O)c1ccc(F)cc1
+70,14,COC(=O)NC1=CC=CC(OC(N)=O)C1
+70,15,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,16,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
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+70,19,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,20,COC(=O)NCNC(O)P(=O)(O)O
+71,0,NC1=NCCNC(c2ccccc2)=C1
+71,1,CN1C=CC(c2ccc(Cl)cc2)=NCC1
+71,2,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,3,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,5,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,6,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,7,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,8,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,16,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,17,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,18,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,19,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,20,CN1C(=O)CN(c2ccc(Cl)cc2)C(=O)C1=O
+72,0,O=Cc1ccccc1Cl
+72,1,O=Cc1ccccc1Cl
+72,2,O=Cc1ccccc1Cl
+72,3,O=C(c1ccco1)c1ccccc1Cl
+72,4,O=C(c1ccco1)c1ccccc1Cl
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(c1ccco1)N1CCOCC1
+72,8,O=C(c1ccco1)N1CCOCC1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,COc1cc(OC)c(OC)c(OC)c1OC
+72,18,COc1cc(OC)c(OC)c(OC)c1OC
+72,19,COC(=O)OCOC(=O)c1ccccc1
+72,20,COC(=O)OCOC(=O)Nc1ccccc1
+73,0,Cc1cnc(CNC(C)(C)C)cn1
+73,1,Cc1cnc(CNC(C)(C)C)cn1
+73,2,Cc1cnc(CNC(C)c2cccnc2)cn1
+73,3,Cc1cnc(CNC(C)c2cnn(C)c2)cn1
+73,4,Cc1cnc(C)c(NC(CO)c2ccccn2)n1
+73,5,CCC(CNC(C)C)Nc1ccnc2cc(F)ccc12
+73,6,CCC(CNC(C)C)NC(=O)c1cnccn1
+73,7,CCC(NCC(F)(F)F)c1nc(-c2cccnc2)no1
+73,8,CCC(NCC(F)(F)F)c1nc(-c2cccnc2)no1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)C(=O)O
+73,12,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+73,13,CCC(N)CNC(=O)NC(C)(C(F)(F)F)C(F)(F)F
+73,14,CC(C)NC(=O)NC(CO)(C(F)(F)F)C(F)(F)F
+73,15,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,16,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,17,CC(C)NC(=O)NC(CO)C(O)c1cccnc1
+73,18,CC(C)NC(=O)NC(N)CC(O)C(O)C(O)CO
+73,19,CC(C)NC(=O)NC(N)C(O)CC(F)(F)F
+73,20,CC(C)NC(=O)NC(N)C(O)C(O)C(O)CO
+74,0,Cn1c(=O)c(Cc2ccccc2)nc2cnc(N3CCSCC3)nc21
+74,1,Cn1nc(Cc2c[nH]c3ccccc23)c2cc(-c3cccs3)ccc21
+74,2,Cn1c(Cc2c[nH]c3ccccc23)nc2cc(C(N)=O)ccc2c1=O
+74,3,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,4,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,5,Cn1c(C=Cc2c[nH]c3ccccc23)nc2cc(C(F)(F)F)ccc2c1=O
+74,6,Cn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1c(Cl)cccc1Cl
+74,7,CN1CCN(Cc2sc3c(N4CCCC4)ncnc3c2-c2ccccc2)CC1
+74,8,CN1CCN(Cc2cc3ccc(C(=O)N4CCCC4)cc3s2)CC1
+74,9,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,12,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,13,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,14,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,15,CN1CCN(C(=O)C=Cc2cn(C)c3c([N+](=O)[O-])cccc23)CC1
+74,16,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
+74,17,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
+74,18,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2c(c1)sc1nc(-c3ccccc3)cn12
+74,19,CN(C)S(=O)(=O)NCCNC(=O)c1cc2cccc([N+](=O)[O-])c2o1
+74,20,CN(C)c1cccc2cc(C(=O)NCCNS(=O)(=O)N(C)C)oc12
+75,0,CN=Cc1ccccc1F
+75,1,CN=Cc1ccccc1F
+75,2,CN=Cc1ccccc1F
+75,3,CN=C(S)c1ccccc1F
+75,4,CN=C(S)Nc1ccccc1F
+75,5,CNC(=O)c1cc2c(F)cccc2s1
+75,6,CNC(=O)c1cc2c(F)cccc2s1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)NC(=O)c1ccccc1F
+75,15,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=C1Nc2[nH+]cccc2C(CCc2ccccc2)N1
+76,1,C[n+]1ccc(CCc2ccccc2)cc1
+76,2,C[n+]1ccc(CCc2ccccc2)cc1
+76,3,C[n+]1ccc(CCc2ccccc2)cc1
+76,4,C[n+]1cc(CCc2ccccc2)on1
+76,5,C[n+]1cc(CCc2ccccc2)on1
+76,6,C[n+]1cc(CCc2ccccc2)on1
+76,7,C[n+]1cc(CCc2ccccc2)on1
+76,8,C[n+]1cc(CCc2ccccc2)on1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(NCCc1ccccc1)C1CSCCS1
+76,14,O=C(NCCc1ccccc1)C1CSCCS1
+76,15,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,16,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,17,O=C(NCCc1ccccc1)C1SCCCS1
+76,18,O=C(NCCCN1CCOCC1)C1CSCCS1
+76,19,O=C1CN(CCCNC(=O)c2ccccc2)CS1
+76,20,O=C1CN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CS1
+77,0,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,1,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,2,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,3,Oc1ccc(CCc2c[nH]c(-c3ccco3)n2)cc1Cl
+77,4,Oc1ccc(CCCSc2ccccc2Cl)cc1O
+77,5,O=C(CCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,6,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,7,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCCO)c1ccccc1Cl
+77,13,O=C(NCCCO)c1ccccc1Cl
+77,14,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,15,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,16,O=C(NCCCO)C(Sc1c(Cl)cccc1Cl)c1ccccc1
+77,17,O=C(NCCCO)Nc1c(Cl)cccc1SC(F)(F)F
+77,18,O=C(NCCCO)NC(CS)C(=O)O
+77,19,O=C(O)CNC(=O)CSc1nnc(-c2ccco2)[nH]1
+77,20,O=C(O)CNC(=O)COc1c(Cl)cccc1Cl
+78,0,CC(C)Cc1nc2c(c(-c3ccccc3)c1C#N)CCCC2
+78,1,CC(C)Cc1cc(-c2ccccc2)c2[nH]c3ccccc3c2n1
+78,2,CC(C)CC1=Nc2[nH]nc(N)c2C(c2ccccc2)C1C#N
+78,3,CC(C)CC12CCCC(C)(C)C1(C)CC(N)C1(CCC(=O)CC1)C21CCCCC1
+78,4,CC(C)CC(=O)N1CCc2ccc(F)cc2C1C
+78,5,CC(C)CC(=O)N1CCc2ccc(O)cc2C1C
+78,6,CC(C)CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
+78,7,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,8,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,12,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,13,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,14,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,15,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,16,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,17,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,18,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,19,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+78,20,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+79,0,Brc1ccc(CCc2ccccc2)cc1
+79,1,Brc1ccc(CCc2ccccc2)cc1
+79,2,Cc1nc2ccccc2cc1CCc1ccccc1
+79,3,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,4,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,5,CC1=C(CCc2ccccc2)CC(C)(C)CC1=O
+79,6,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,7,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,8,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,12,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,13,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,14,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,15,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,16,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,17,CCOC(=O)C(=CC=Cc1ccccc1)C(=O)c1ccccc1
+79,18,CCOC(=O)C(=O)NCC(c1ccccc1)c1ccccc1
+79,19,CCOC(=O)C(=O)NCC1(c2ccccc2)CCCCC1
+79,20,CCOC(=O)CNC(=O)C(=O)OCC
+80,0,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,1,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,2,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,3,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,4,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,5,COc1ccc(-c2ccsc2C(=O)NCc2ccccc2)cc1OC
+80,6,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,7,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,8,COc1ccc(C=CC(=O)c2sccc2N)cc1OC
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,13,COc1ccc(OC)c(C=CC(=O)NC(C)C(=O)O)c1
+80,14,COc1ccc(OC)c(C=CC(=O)NC(C(=O)O)c2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)NC(=O)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(NC(=O)CCNC(=O)c2cccs2)c1
+80,17,COc1ccc(OC)c(NC(=O)CNC(=O)C(C)c2ccccc2)c1
+80,18,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)c2cccs2)c1
+80,19,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)c2cccs2)c1
+80,20,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)NCc2ccco2)c1
+81,0,COc1cccc(Cn2c(=O)c(-c3ccc(C)cc3)nc3cnc(N(C)C)nc32)c1
+81,1,COc1cccc(-n2c(-c3ccc(C(=O)O)cc3)nc3c(N)ncnc32)c1
+81,2,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,3,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,4,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,5,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(C)C)cc3)c2n1
+81,6,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(=O)O)cc3)c2n1
+81,7,COc1ccccc1Nc1ncnc2ccc(-c3cnc(N(C)C)nc3)cc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(c2ncccn2)C3)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4OC)cc3)c2c1
+81,15,COCCNC(=O)Nc1ccc(N(CC(C)C)CC(N)C(O)c2ccc(O)cc2)cc1
+81,16,COCCNC(=O)Nc1ccc(N(CC(N)C(O)c2ccc(O)cc2)C(=O)c2ccccc2OC)cc1
+81,17,COCCNC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
+81,18,COCCNC(=O)NC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
+81,19,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+81,20,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+82,0,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,1,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,2,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,3,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,4,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,5,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,7,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,8,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,9,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,12,COc1cccc(-c2csc(NC(C)=O)c2)c1
+82,13,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,14,COc1cccc(-c2ccc(NC(=O)c3ccccc3)s2)c1
+82,15,COc1cccc(-c2sccc2NC(=O)c2ccccc2)c1
+82,16,COc1cccc(C(=O)Nc2sccc2C(N)=O)c1
+82,17,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,18,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,19,COc1cccc(OCC(=O)Nc2ccc(-n3cnnc3)cc2)c1
+82,20,COc1cccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c1
+83,0,Clc1cncc(-c2nccnc2CBr)c1
+83,1,BrCCc1nccnc1-c1cccnc1
+83,2,Cc1cc2cccnc2cc1Cc1nn[nH]n1
+83,3,Cc1nnc(CC(F)(F)F)s1
+83,4,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,5,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,6,Cc1nnc(CC(=O)N2CCCC(C)(C)C3(CCCC4(CCCCC4)C3)C2)s1
+83,7,CCCc1nnc(NC(=O)c2cnccc2C)s1
+83,8,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,12,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,13,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,14,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,15,CCN(CC)CCN(C(=O)C1CCC1)c1nccs1
+83,16,CCN(CC)CCNC(=O)C1CCCC2(CCCCC2)C1
+83,17,CCN(CC)CCNC(=O)C1(O)CC(C)(C)CC2(CCCCC2)C1
+83,18,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,19,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,20,CC(C)(C)NC(=O)NC1(C(=O)O)Cc2cccnc2C1
+84,0,Cc1nc(Cc2ccc(Cl)cc2)[nH]c1C#N
+84,1,Cc1nc(C)c(-c2ccc(Cl)cc2)[nH]1
+84,2,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,3,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,4,CCS(=O)(=O)c1cc(Cl)c(Cc2cccnc2)c(Cl)c1
+84,5,CCc1cc(Cl)c(Cl)c(NS(=O)(=O)CC)c1
+84,6,CCS(=O)(=O)Nc1cc(C)c(-c2cccnc2)c(C)c1
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1cccnc1
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,12,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,13,CCNC(=O)Oc1ccc(Cl)cc1CC(C)C
+84,14,CCOC(=O)NC(C)c1ccc(Cl)cc1Cl
+84,15,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,16,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,17,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,18,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,19,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,20,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(=O)OCC
+85,0,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,1,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,2,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,3,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,4,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,5,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,6,O=C1c2ccccc2OC2=Nc3ccc(Br)cc3NC(c3ccc(Cl)cc3)C12
+85,7,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,8,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,12,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,13,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,14,O=C(O)c1cn(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc2c1=O
+85,15,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,16,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,17,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,18,COC1C(Oc2ccc(OCc3ccccc3)cc2)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,19,COC1C(OC(=O)c2cc3cc(Cl)ccc3[nH]2)C(O)C(Oc2ccc(OCCN3CCCC3)cc2)OC1(C)C
+85,20,COC(OC)C1(O)C(=O)N(Cc2cccc(Br)c2)c2ccc(Br)cc21
+86,0,Fc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(Br)n2c1
+86,1,Cc1[nH]c2ccccc2c1-c1ccc(C(C)(C)C)cc1
+86,2,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,3,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,4,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,5,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,6,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,7,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,8,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccccc2)C12CN(C)C2
+86,13,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C1C(=O)O
+86,14,COc1ccc(C2C(C(=O)O)N(S(=O)(=O)c3ccccc3OC)C23CN(C)C3)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CC(O)(c2ccc(C)cc2)C1
+86,16,COc1cc2c(cc1OC)C(C)(C)CN(Cc1ccc([N+](=O)[O-])cc1)C2=O
+86,17,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,18,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,19,COc1cc2c(cc1OC)C(=O)N(CC(O)COc1ccc([N+](=O)[O-])cc1)CC2
+86,20,COc1cc2c(cc1OC)C(=O)N(C(C)C(O)CN(C)c1ccccc1)CC2
+87,0,O=c1[nH]c(Cc2ccccc2)nc(-c2ccccc2)c1-c1nc2ccccc2s1
+87,1,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,2,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,3,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,4,O=c1c(C=NNC(=S)Nc2ccccc2)coc2ccccc12
+87,5,O=c1cc(C=NNC(=S)NCc2ccccc2)c2ccccc2o1
+87,6,O=C(CSc1nnc(-c2ccccc2)s1)NNC(=S)Nc1ccccc1
+87,7,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,8,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,9,COc1ccccc1C=NNC(=S)NCc1ccc(C)cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,13,COc1ccccc1NC(=S)NNC(=O)Cc1ccc(O)cc1
+87,14,COc1c(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,15,COc1c(NC(=O)CN(CCO)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,16,COCCN(CC(=O)NC(C)(C)C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
+87,17,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,18,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,19,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,20,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
+88,0,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C1CC1)N1CCC(c2ccccc2)C1
+88,1,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1-c1ccccc1)N1CCC(CO)C1
+88,2,O=C(NN1C(=O)C=CC1Cc1cccc(C(F)(F)F)c1)c1cccc(Br)c1
+88,3,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,4,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,5,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,6,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,7,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(Br)cc2C#Cc2ccccn2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2cccc(Cl)c2Cl)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccco2)c1
+88,13,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCC(=O)N1CCC(C(=O)O)CC1
+88,14,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,15,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,16,O=C(CNC(=O)c1cccc(Br)c1)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1cccc(F)c1
+88,17,O=C(NCCN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)C(=O)Nc1c(C(=O)O)cccc1C(=O)O
+88,18,O=C(NCCN(C(=O)c1cc(Cl)cc(Cl)c1)C(C(=O)NCC1CCCO1)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
+88,19,O=C(NCCN(C(=O)c1cccc(O)c1)c1ccc(C(=O)O)cc1)C(=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,20,O=C(O)CNC(=O)C1(NC(=O)c2cccc(C(=O)Nc3ccc(CNCCc4ccccc4)cc3)c2)CCCC1
+89,0,CSc1ccc(-c2cccc(C)c2)nn1
+89,1,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,2,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,3,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,4,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,5,O=C1NCC(c2ccccc2F)N1Cc1ccccc1
+89,6,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,7,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,8,O=c1[nH]c2ccccc2n1Cc1ccccc1C(F)(F)F
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1CNC(=S)N1Cc1ccccc1O
+89,13,O=C1CN(CC(O)c2ccccc2Cl)C(=O)N1
+89,14,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,15,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,16,O=C(NC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1F
+89,17,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,18,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,19,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,20,O=C(NC(=NC(=O)c1cccc(O)c1)NCc1ccccc1)OCc1ccccc1
+90,0,Clc1ccc(-c2c3c(nc4ccccc24)COC3)cc1
+90,1,c1ccc2cc(-c3ccnc4ccccc34)ccc2c1
+90,2,COc1ccc2cc(C(=O)O)ccc2c1
+90,3,COc1ccc2cc(C(=O)O)ccc2c1
+90,4,COc1ccc2cc(C(=O)O)ccc2c1
+90,5,COc1cc2ccccc2c2c[n+](C(=O)O)ccc12
+90,6,COc1cc2ccccc2c2ccccc12
+90,7,COc1ccc2[nH]cc(C(=O)O)c2c1
+90,8,COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,9,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(OC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
+90,13,COc1ccc(OC(=O)C2(O)C(=O)Nc3ccccc32)cc1
+90,14,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,15,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,16,COc1ccc(OC(=O)N(C)c2ccc(OC)cc2)cc1
+90,17,COc1ccc(OC(=O)N(C)C(C)c2ccccc2)cc1OC
+90,18,COc1ccc(OC(=O)N(C)C(=O)c2ccc(O)cc2)cc1
+90,19,COc1ccc(OC(=O)N(C)C(=O)Oc2ccc(C)cc2)cc1
+90,20,COc1ccc(OC(=O)N(C)C(=O)Oc2ccc(C)cc2)cc1
+91,0,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccccn2)cc1F
+91,1,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,2,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,3,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,4,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1F
+91,5,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccc(P(=O)(O)O)o2)cc1
+91,6,C[S+]([O-])CC1OC(SCc2cc(-c3ccc(F)c(Cl)c3)no2)C(O)C(O)C1O
+91,7,CSC(C#Cc1ccc(F)c(F)c1)C(CO)COP(=O)(O)O
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncccn1
+91,9,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncc(C(=O)O)cn1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(OCC(O)COc2ccc(C(F)(F)F)c3ccccc23)c(F)c1
+91,12,CS(=O)(=O)CC#CC(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
+91,13,CS(=O)(=O)CC(O)C#Cc1ccc2cc(OO)c(OC(F)(F)F)cc2c1
+91,14,CS(=O)(=O)CC(O)C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,15,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC2=C(C(=O)c3ccccc32)C(C(=O)O)C1C(=O)O
+91,16,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,17,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,18,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,19,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,20,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+92,0,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,1,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,2,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,3,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,4,Cc1ccc(C(c2cccc(-c3cn(-c4ccccc4)c(=O)[nH]3)c2)N2CCOCC2)cc1
+92,5,Cc1ccc(C(Cn2nnc(-c3cccc(-c4ccccc4)c3)n2)N2CCCC2)cc1
+92,6,CCC1(c2cccc(-c3cccc(Cn4ccn5ncnc45)c3)c2)CCSC(N)=N1
+92,7,CCC(c1cccc(Cn2c(-c3ccccc3)c[nH]c2=S)c1)n1cccn1
+92,8,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,9,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,12,CCC(C)n1c(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n[nH]c1=S
+92,13,CCC(C)N(Cc1cccc(-n2c(-c3ccccc3OC)n[nH]c2=S)c1)C(=O)c1cscn1
+92,14,CCC(C)N(CCn1nc(-c2cccc(OC)c2)n(-c2ccccc2)c1=O)C(C)C
+92,15,CCC(C)NC(=O)Cn1nc(-c2cccc(Oc3ccccc3)c2)n(-c2ccccc2)c1=O
+92,16,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(C)C)c2)c1=O
+92,17,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(=O)OC)c2)c1=O
+92,18,CCC(C)NC(=O)NC(c1cccc(-c2ccc(-n3nccn3)cc2)c1)C(F)(F)F
+92,19,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+92,20,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+93,0,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,1,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,2,c1cc(CN2CCCC2)cc(-c2cnc3sccc3n2)n1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..34812fb0e61a4d077d20ff8fcc864e2bdc1e1d46
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_6.csv
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+83,15,CCCCCCCCC(=O)NCC(C)(C)N1CCOCC1
+83,16,CCCCCCCCCC(=O)NCC(C)(C)CO
+83,17,CCCCCCCCCCCC(=O)NC(CO)C(O)c1ccccc1F
+83,18,CCCCCCCCCCCCCC(=O)NCC(F)(F)F
+83,19,CCCCCCCCCCCCCCCC(=O)NCC(F)(F)F
+83,20,CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
+84,0,Cc1nn(C)c(Cl)c1[N+](=O)[O-]
+84,1,Cc1nn(C)c(Cl)c1[N+](=O)[O-]
+84,2,Cc1nn(C)c(Cl)c1[N+](=O)[O-]
+84,3,CCS(=O)(=O)n1c(Cl)cnc1C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)c(Cl)c1
+84,5,CCS(=O)(=O)Nc1ccc(Cl)c(Cl)c1
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2)cc1C
+84,12,CCNC(=O)OCc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,13,CCNC(=O)OCc1ccc(Cl)cc1CCC(C)(C)O
+84,14,CCNC(=O)OCCCc1ccc(Cl)cc1Cl
+84,15,CCNC(=O)OCCCCCc1ccc(Cl)cc1Cl
+84,16,CCOC(=O)NCCCC(C)(C)c1cc(OC)c(OC)c(OC)c1
+84,17,CCOC(=O)NCCCCC(C)(O)c1ccc(Cl)c(Cl)c1
+84,18,CCOC(=O)CNC(=O)CCCCCCC(=O)OC
+84,19,CCOC(=O)CCCOc1ccc(CCC(=O)O)cc1Cl
+84,20,CCCOCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O
+85,0,O=C1Nc2[nH]c3cc(Cl)ccc3c2C2CCCCC12
+85,1,O=C1CCc2c([nH]c3cc(Br)ccc23)N1
+85,2,O=c1[nH][nH]c2c1[nH]c1ccc(Br)cc12
+85,3,O=c1c2ccc3ccccc3c2[nH]n1N=Nc1ccc(Br)cn1
+85,4,O=c1c2ccc3ccccc3c2[nH]n1N=Nc1ccc(Br)cn1
+85,5,O=C1CN=C(Oc2ccc(Cl)cc2Cl)c2cc(Br)ccc2N1
+85,6,O=C1CN=C(Oc2ccc(Cl)cc2Cl)c2cc(Br)ccc2N1
+85,7,O=C1CN=C(Oc2ccc(Cl)cc2Cl)c2cc(Br)ccc2N1
+85,8,O=C(OC1N=C(c2ccc(Cl)cc2)c2cc(Cl)ccc2-n2c(O)nnc21)c1ccco1
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCc2ccccc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
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+85,14,O=C(COC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)c1ccc(-c2cccc(Cl)c2)o1
+85,15,O=C(COc1nc2ccccc2cc1-c1ccc(Cl)cc1)NN1C(=O)C2CCCCC2C1=O
+85,16,O=C(COc1nc2ccccc2cc1Cc1ccc(Cl)cc1)NN1C(=O)C2CCCCC2C1=O
+85,17,O=C(O)CC1COCC2CN(Cc3cc4cc(Cl)ccc4o3)CCC12
+85,18,O=C(O)CC1Cc2ccc(O)cc2OC1c1c(CCO)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
+85,19,O=C(O)CC1Cc2ccccc2OC1c1c(CCOc2ccc(Cl)cc2)c2ccccc2n1Cc1cccc(Cl)c1
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+86,1,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,2,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,3,CC1CNc2cc3c(cc2C1)C(=O)c1ccccc1-3
+86,4,CC1CNc2cc3c(cc2C1)C(=O)c1ccccc1-3
+86,5,CC1CNc2cc3c(cc2C1)C(=O)c1ccccc1-3
+86,6,CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
+86,7,CC1C2CNCC1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
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+86,9,CC1CC(C(=O)O)N2C(=O)C(CN(C)C)C2C1
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+86,12,COc1ccccc1S(=O)(=O)N1CCCC1c1ccc(C(=O)O)cc1
+86,13,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CC(C)C2)cc1
+86,14,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CC(C)C2)cc1
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+86,16,COc1ccc(N2C(=O)C(Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)C2c2ccccc2OC)cc1
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+86,19,COc1ccccc1C#Cc1ccc(C2C(CO)N3C(=O)CN(C(=O)Cc4ccccc4)CC23)cc1
+86,20,COc1ccccc1C#Cc1ccc(C2C(CO)N3C(=O)CN(C(=O)CC(C)C)CC23)cc1
+87,0,O=C1Nc2ccccc2N(c2ccccc2)N1O
+87,1,O=C1Nc2ccccc2N(c2ccccc2)N1O
+87,2,O=C1N(C(=S)S)CCN1c1ccccc1
+87,3,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,4,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,5,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,6,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1(N2CCCC2)CCCCC1
+87,7,COc1ccccc1N=C(S)NNC(=O)c1ccc(Cl)cc1
+87,8,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,9,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCCc1ccccc1
+87,12,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CC(N)Cc1ccccc1
+87,13,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CCC(=O)Nc1ccccc1
+87,14,COc1c(C)cccc1C=NNC(=O)CC(N)CCN
+87,15,COc1ccccc1C=CC(=O)CC(NCCc1ccccc1)C(=O)NC(C)(C)C
+87,16,COc1ccccc1CCNC(=O)CCC(=O)NN=Cc1ccc(O)cc1
+87,17,COc1ccccc1CCNC(=O)CCCCC(=O)NCC(C)(C)CCC(=O)O
+87,18,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCNC(=O)CCCCc1ccccc1OC
+87,19,COc1ccccc1CCCCCCCCCCC(=O)NCC(O)c1ccc(O)c(O)c1
+87,20,CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
+88,0,O=C1CC2(CN(c3cccc(Br)c3)C(=O)CN2C(=O)c2cccc(F)c2)C(=O)N1
+88,1,O=C1CC2(CN(c3cccc(Br)c3)C(=O)CN2Cc2ccccc2F)C(=O)N1
+88,2,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3cccc(Cl)c3)oc2c1
+88,3,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3cccc(Cl)c3)oc2c1
+88,4,O=C1C2C3CCC(O3)C2C(=O)N1c1ccc2nc(-c3cccc(C(F)(F)F)c3)oc2c1
+88,5,O=C1C2ON=C(c3ccc(Br)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
+88,6,O=C1C2CN(C3CCC(CO)CC3)CC2C(=O)N1c1cccc(C(F)(F)F)c1
+88,7,O=C1N(Cc2cccc(Br)c2)C(=O)C2(CCN(Cc3ccccc3C(F)(F)F)CC2)C12CCC(c1nnc(-c3ccc(F)cc3)[nH]1)CC2
+88,8,O=C(c1ccc(Br)o1)N1CC2C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C2C1
+88,9,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OCc2c(Cl)cccc2Cl)cc1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCc1ccc(Oc2ccccc2Cl)cc1
+88,13,O=C(O)COc1ccc(CCNC(=O)CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1Cl
+88,14,O=C(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
+88,15,O=C(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+88,16,O=C(CCCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
+88,17,O=C(CCCCCCC(=O)NN=Cc1cccc(C(=O)O)c1O)NN=Cc1cccc(C(=O)O)c1
+88,18,O=C(CCCCCCC(=O)NN=Cc1cccc(C(=O)NCCCN2C(=O)CCC2O)c1)NO
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+88,20,CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
+89,0,CN1CCN(C(=S)N(C)c2ccccc2)CC1
+89,1,O=C1NCCN1S(=O)(=O)c1c(Cl)cccc1Cl
+89,2,O=C1NCCN1c1ccccc1Cl
+89,3,O=C1NCCN1c1ccccc1Cl
+89,4,O=c1[nH]c2ccccc2n1-c1ccccc1Cl
+89,5,O=C1NCCN1c1cccc([N+](=O)[O-])c1
+89,6,O=C1NCCN1C(c1ccccc1)c1c(F)cccc1Cl
+89,7,O=C1NCCN1C(c1ccccc1)c1ccccc1F
+89,8,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,9,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1ccccc1O
+89,12,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,13,O=C(Nc1nnc(C(F)(F)F)s1)OCc1cccc(C(F)(F)F)c1
+89,14,O=C(Nc1nnc(CC(F)(F)F)s1)OCc1cccc(Cl)c1
+89,15,O=C(NCC(Cc1ccccc1)c1cccc(F)c1)Nc1c(Cl)cccc1Cl
+89,16,O=C(NCC(Cc1ccccc1)c1ccc(OC(F)(F)F)cc1)NCC(F)(F)F
+89,17,O=C(NCCc1ccccc1)NCCC(c1ccccc1F)P(=O)(O)O
+89,18,O=C(NCCC(Cc1ccccc1)C(=O)NO)c1ccccc1F
+89,19,O=C(NCCCCC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)OCc1ccccc1
+89,20,O=C(CCCCCNC(=O)Nc1cccc(C(F)(F)F)c1)NO
+90,0,CC1CCN(S(=O)(=O)O)CC1
+90,1,CC1N(S(=O)(=O)c2ccc(Cl)cc2)CC(O)C(O)([N+](=O)[O-])C1(O)[N+](=O)[O-]
+90,2,COc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(O)([N+](=O)[O-])C2
+90,3,COc1ccc2c(c1)NCC(O)([N+](=O)[O-])C2
+90,4,COc1ccc2c(c1)NCCC2(O)[N+](=O)[O-]
+90,5,COc1ccc2c(c1)C(O)C1(CCC(O)CC1)N2
+90,6,COc1ccc2c(c1)C(OC)C1(CCC(O)CC1)N2S(=O)(=O)c1ccccc1
+90,7,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
+90,8,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
+90,9,COc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1OC
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C(=O)O)c2ccc(O)cc2)cc1
+90,12,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,13,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,14,COc1ccc(OCC(=O)OC(C)c2ccc3ccccc3c2)cc1
+90,15,COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1
+90,16,COc1ccc(C(=O)OCC(=O)c2ccc(O)c(OC)c2)cc1
+90,17,COc1ccc(COC(=O)C(C)c2ccc(O)cc2)cc1
+90,18,COc1ccc(COC(=O)C(Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)cc1
+90,19,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1
+90,20,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1
+91,0,CSc1cc(O)n2c(Sc3ccc(F)cc3)nnc2n1
+91,1,CSc1cc(O)n2c(Sc3ccc(F)cc3)nnc2n1
+91,2,CSc1cc(O)n2c(SCc3ccc(F)cc3)nnc2n1
+91,3,COc1ccc2c(c1)S(=O)(=O)N=C(c1c(SC)nc3nncn3c1O)N2
+91,4,CSc1nc(SC)c2c(-c3ccc(OC(F)(F)F)cc3)noc2n1
+91,5,COC1C(OC(=O)c2cnc(SC)nc2SC)c2ccc(F)cc2OC1(C)C
+91,6,CSC(=S)SC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
+91,7,CSC(=S)SC1OC(COC(=O)c2ccc(O)c(O)c2)C(O)C(O)C1O
+91,8,CS(=O)(=O)c1cc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2O)ccc1O
+91,9,N=C(N)c1ccc(OCC(O)COc2ccc(C(F)(F)F)cc2F)c2c1CCCC2
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,12,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2Oc2ccc(F)c(F)c2)cc1
+91,13,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2OCC(F)(F)F)cc1
+91,14,N=C(N)c1ccc(C#CC#CC#Cc2c(N)nc(N)nc2O)cc1
+91,15,N=C(N)c1ccc(C#CC#CC#Cc2c(O)nc(CCC(F)(F)F)nc2O)cc1
+91,16,N=C(N)CCCC#CC(CC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
+91,17,N=C(N)CCCCC#CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)C(O)CC(O)C(O)C(O)CO
+91,18,O=C(CCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O)CCc1ccc(O)c2ccc(O)cc12
+91,19,O=C(CCCCCCCCCCCCCOCC(O)COc1ccc(O)cc1)c1c(O)ccc2ccc(O)cc12
+91,20,O=C(CCCCCCCCCCCCCCCOCC(O)COc1ccc(O)cc1)c1c(O)ccc2ccc(O)cc12
+92,0,Cc1ncn(-c2cccc(-n3cccnc3=O)c2)n1
+92,1,CC(c1c(F)cccc1Cl)n1ncc2c(Nc3ccccc3)ncnc21
+92,2,CC(c1ccccc1)n1ncc2c(Nc3cccc(Cl)c3)ncnc21
+92,3,CC(=O)Nc1n[nH]c2cc(-c3cccc(N)c3)ccc12
+92,4,CC(=O)Nc1n[nH]c2cc(-c3cccc(-n4cncn4)c3)ccc12
+92,5,CC(=O)Nc1cccc(-n2c(-c3ccc4ccccc4c3)n[nH]c2=S)c1
+92,6,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,7,CC(Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)ncnc21)c1ccccc1
+92,8,CCC(C(=O)Nc1ccc2cnn(Cc3ccccc3)c2c1)n1ccnc1
+92,9,CCC(C(=O)Nc1cccc(-c2ccc3[nH]ncc3c2)c1)n1ccnc1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C)c1nn(-c2cccc(C(=O)Nc3nc(C)cs3)c2)c(=O)n1-c1ccccc1
+92,12,CCC(C)C(Nc1ncnc2ccc(-c3sc(C(=O)NC)nc3C)cc12)C(=O)O
+92,13,CCC(C)C(NC(=O)c1cccc(Cn2c(C)c(-c3ccccc3)[nH]c2=O)c1)C(=O)O
+92,14,CCC(C)C(NCc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1)C(=O)O
+92,15,CCC(C)CC(NC(=O)c1cccc(Cn2cncn2)c1)c1ccc(C=CC(=O)NO)cc1
+92,16,CCC(C)CC(CNC(Cc1cccc(-c2ccccc2)c1)C(=O)Nc1nnc(CC(C)C)s1)NCc1cscn1
+92,17,CCCCCCCCCCCCCCn1cc(CNc2cccc(C(=O)O)c2)nn1
+92,18,CCCCCCCCCCCCCCCCNc1cccc(C(=O)OCC(COC(C)=O)OC(C)=O)c1
+92,19,CCCCCCCCCCCCCCCCCCNC(=O)C1CSC(c2cccc(NC(C)=O)c2)N1
+92,20,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+93,0,Cn1nc(N2CCN(c3ncccn3)CC2)c2ccccc21
+93,1,Cn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21
+93,2,Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(N)nc21
+93,3,Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(-c3ccccn3)nc21
+93,4,Cn1ncc2c(N3CCN(c4ncccn4)CC3)nc(-c3ccccc3)nc21
+93,5,Cn1ncc2c(N3CCN(Cc4ccccc4)CC3)nc(C3CC3)nc21
+93,6,Cn1c2c(c3c(N4CCN(Cc5ccccc5)CC4)ncnc31)CCNCC2
+93,7,Cn1ccc2c(NCCN)nc(-c3ccccc3)nc21
+93,8,Cn1cc(CN2CCN(c3ncccn3)CC2)c2ccc(C#N)cc21
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5d58506e31b0470188c8403e8d3e1a450efe09e7
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_7.csv
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+26,7,CCCCCCCCOS(C)(=O)=O
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+35,2,O=C(Cc1ccccc1N1CCN(Cc2ccc3ccccc3c2)CC1)NCCN1CCOCC1
+35,3,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,4,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,5,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,6,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,12,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,13,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
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+43,19,O=C(NCc1ccccc1)N1CCCNCC1
+43,20,O=C(NCc1ccccc1)N1CCCNCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+46,2,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(O)(c2ccc(C)cc2)CC1
+46,3,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(O)(c2ccc(C)cc2)CC1
+46,4,CCC(C(=O)OCc1ccc(F)cc1)N1CCC(O)(c2ccc(C)cc2)CC1
+46,5,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,6,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,7,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,8,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,9,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
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+46,18,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,19,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,20,CCC(=O)c1ccc(S(=O)(=O)NCC(C)N2CCOCC2)cc1
+47,0,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,1,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,2,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,3,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,4,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,5,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,6,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,7,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,8,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cccc1SC(F)(F)F
+47,9,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
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+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,13,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,14,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,15,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,16,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,17,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,18,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,19,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,20,O=C(CCc1cccc(F)c1)Nc1ccccn1
+58,0,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)O
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+58,2,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)O
+58,3,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)O
+58,4,COC(=O)C=Cc1cc(O)c(O)c(C(=O)OC)c1
+58,5,COC(=O)C=Cc1cc(O)c(O)c(C(=O)OC)c1
+58,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,17,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,18,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,19,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+58,20,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+59,0,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,1,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,2,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,3,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,4,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,5,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,6,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,7,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)=O)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,15,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,16,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,17,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,18,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,19,COc1ccccc1NC(=O)c1ccc(Cl)cc1
+59,20,COc1ccccc1NC(=O)c1ccc(Cl)cc1
+60,0,O=C(CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)Nc1ccc(Cl)cc1
+60,1,O=C(CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)Nc1ccccc1
+60,2,O=C(CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)NCc1ccccc1
+60,3,O=C(CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)NCc1ccccc1
+60,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+61,0,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,1,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,2,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,3,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,4,O=C(NCC1CCC(C(=O)Nc2cccc(F)c2F)CC1)c1cc2cc(F)ccc2[nH]1
+61,5,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
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+62,0,O=C(NCC1CCN(C(=O)c2ccccc2)CC1)Oc1ccc(F)cc1F
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+65,14,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,15,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,16,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,17,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,18,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,19,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,20,CCCCC(=O)NCCc1ccccc1C(C)=O
+66,0,CCOc1ccc(N2CCC(CNC(=S)Nc3cc(C)nc(C)n3)C2)cc1
+66,1,CCOc1ccc(N2CCC(CNC(=S)Nc3ccccc3C(C)C)C2=O)cc1
+66,2,CCOc1ccc(N2CCC(CNC(=O)c3cnc(C)nc3C)C2)cc1
+66,3,CCOc1ccc(N2CCC(CNC(=O)c3cnc(C)nc3C)C2)cc1
+66,4,CCOc1ccc(N2CCC(CNC(=O)c3cnc(C)nc3C)C2)cc1
+66,5,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,6,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,7,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,8,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
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+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
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+66,19,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,20,CCOc1ccc(NC(=O)Cn2nc(CC)n3c(cc4c(C)cccc43)c2=O)cc1
+67,0,COC(=O)CCNC(N)=NO
+67,1,COC(=O)CCNC(N)=NO
+67,2,COC(=O)CCNC(N)=NO
+67,3,COC(=O)CCNC(N)=NO
+67,4,COC(=O)CCNC(N)=NO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=NCCO
+67,15,COC(=O)CCNC(=O)NCCO
+67,16,COC(=O)CCNC(=O)NCCO
+67,17,COC(=O)CCNC(=O)NCCO
+67,18,COC(=O)CCNC(=O)NCCO
+67,19,COC(=O)CCNC(=O)NCCO
+67,20,COC(=O)CCNC(=O)NCCO
+68,0,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(F)(F)F)cnc43)c2)CC1
+68,1,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(F)(F)F)cnc43)c2)CC1
+68,2,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(F)(F)F)cnc43)c2)CC1
+68,3,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(F)(F)F)cnc43)c2)CC1
+68,4,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(F)(F)F)cnc43)c2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(F)(F)F)cnc43)c2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,13,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,14,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,15,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,16,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(COC(=O)c4c(Cl)cccc4Cl)cc3)CC2)n1
+68,17,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+68,18,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3cc(OCC(F)(F)F)c4ccccc4n3)c2)C1=O
+68,19,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3cc(OCC(F)(F)F)c4ccccc4n3)c2)C1=O
+68,20,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3cc(OCC(F)(F)F)c4ccccc4n3)c2)C1=O
+69,0,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(NC3CC3)c2)c(=O)c1=O
+69,1,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(NCCN3CCOCC3)c2)c(=O)c1=O
+69,2,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(NCCN3CCOCC3)c2)c(=O)c1=O
+69,3,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(NCCN3CCOCC3)c2)c(=O)c1=O
+69,4,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(NCCN3CCOCC3)c2)c(=O)c1=O
+69,5,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,16,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,17,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,18,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,19,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,20,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+70,0,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,1,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,2,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,3,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,4,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,5,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,6,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,7,COc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1OC
+70,8,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,15,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,16,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,17,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,18,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,19,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,20,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,19,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,20,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+73,0,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,1,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,2,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,3,CCC(NCC(N)C(C)C)C1CC(O)C1
+73,4,CC(CNC(C)(C)C)NC(=O)OCC(F)(F)F
+73,5,CC(CNC(C)(C)C)NC(=O)OCC(F)(F)F
+73,6,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,7,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+73,12,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,13,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,14,CC(CNC(=O)NCC(F)(F)F)C1CC(C)C23CCCCC2CCCC13
+73,15,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+73,16,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+73,17,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+73,18,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+73,19,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+73,20,CCN(CC)C(=O)Cn1nnc(-c2ccco2)n1
+74,0,CN1CCN(Cc2cccc3c(N4CCN(c5ccccc5)CC4)c4ccccc4nc23)CC1
+74,1,CN1CCN(Cc2cccc3c(N4CCN(c5ccccc5)CC4)c4ccccc4nc23)CC1
+74,2,CN1CCN(Cc2cccc3c(N4CCN(c5ccccc5)CC4)c4ccccc4nc23)CC1
+74,3,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,4,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,5,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,6,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,7,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,8,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,14,CN1CC(=O)N(CCCNc2c3c(nc4ccccc24)CCCC3)CC1=O
+74,15,CN1CC(=O)N(CCCNc2c3c(nc4ccccc24)CCCC3)CC1=O
+74,16,CN1CC(=O)N(CCCNc2c3c(nc4ccccc24)CCCC3)CC1=O
+74,17,CN1CC(=O)N(CCCNc2c3c(nc4ccccc24)CCCC3)CC1=O
+74,18,CN1CC(=O)N(CCCNc2c3c(nc4ccccc24)CCCC3)CC1=O
+74,19,CN1CC(=O)N(CCCNc2c3c(nc4ccccc24)CCCC3)CC1=O
+74,20,CN1CC(=O)N(CCCNc2c3c(nc4ccccc24)CCCC3)CC1=O
+75,0,CNC(=O)Nc1ccccc1F
+75,1,CNC(=O)Nc1ccccc1F
+75,2,CNC(=O)Nc1ccccc1F
+75,3,CNC(=O)Nc1ccccc1F
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)Nc1ccccc1I
+75,14,CNC(=O)Nc1ccccc1I
+75,15,CNC(=O)Nc1ccccc1I
+75,16,CNC(=O)NC1CCS(=O)(=O)C1
+75,17,CNC(=O)NC1CCS(=O)(=O)C1
+75,18,CNC(=O)NC1CCS(=O)(=O)C1
+75,19,CNC(=O)NC1CCS(=O)(=O)C1
+75,20,CNC(=O)NC1CCS(=O)(=O)C1
+76,0,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
+76,1,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
+76,2,O=C(C=Cc1ccccc1)C1SCCCS1
+76,3,O=C(C=Cc1ccccc1)C1SCCCS1
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1SCCCS1
+76,20,O=C(C=Cc1ccccc1)CC1SCCCS1
+77,0,O=C(Cc1ccccc1Cl)NCC1CCN(Cc2ccoc2)CC1
+77,1,O=C(Cc1ccccc1Cl)NCC1CCN(Cc2ccoc2)CC1
+77,2,O=C(Cc1ccccc1Cl)NCC1CCN(Cc2ccoc2)CC1
+77,3,O=C(Cc1ccccc1Cl)NCCSC(=S)N1CCCCC1
+77,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,15,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,16,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,17,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,18,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,19,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+77,20,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+78,0,CC(C)(C)C(N)C(=O)N1CCC(Oc2ccc(F)cc2)CC1
+78,1,CC(C)(C)C(N)C(=O)N1CCc2ccccc2C1CO
+78,2,CC(C)(C)C(=O)NC1CCC(c2ccccc2)(c2ccc(F)cc2)CC12CCC(O)CC2
+78,3,CC(C)(C)C(=O)NC1CCC(c2ccccc2)(c2ccc(F)cc2)CC12CCC(NCC1CC1)CC2
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,18,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,19,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,20,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+79,0,CC(C)=Cc1cc(-c2ccccc2)nc2ncncc12
+79,1,CC(C)=CCC1CCC(C)C(C)(C)C1
+79,2,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,3,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,4,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,5,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,6,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,17,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,18,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,19,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,20,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+80,0,COc1ccc(OC)c(C=C(C(=O)C=Cc2ccccc2)C(=O)c2ccccc2)c1
+80,1,COc1ccc(OC)c(C=C(C(=O)C=Cc2ccccc2)C(=O)c2ccccc2)c1
+80,2,COc1ccc(OC)c(C=C(C(=O)C=Cc2ccccc2)C(=O)c2ccccc2)c1
+80,3,COc1ccc(OC)c(C=CC(=O)C(N)Cc2ccccc2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,5,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+81,0,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,1,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,2,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,16,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CNC3)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CNC3)cc1
+81,19,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CNC3)cc1
+81,20,COc1ccc(Nc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc3c2CNC3)cc1
+82,0,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,1,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,2,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,3,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,4,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,COc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,19,COc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,20,COc1cccc(-c2csc(-c3ccccc3)c2)c1
+83,0,Cc1nonc1CN(C)Cc1ncccc1F
+83,1,Cc1nonc1CN(C)Cc1cnccc1F
+83,2,Cc1nonc1CC(=O)NC1CC1
+83,3,Cc1nonc1CC(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)NC1CC1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1OC(C)C
+83,13,CCN(CC)Cc1nccnc1OC(C)C
+83,14,CCN(CC)Cc1nccnc1OC(C)C
+83,15,CCN(CC)Cc1nccnc1Cl
+83,16,CCN(CC)Cc1nccnc1Cl
+83,17,CCN(CC)Cc1nccnc1Cl
+83,18,CCN(CC)Cc1nccnc1Cl
+83,19,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCCC3(CCCCC3)C2)C1
+83,20,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCCC3(CCCCC3)C2)C1
+84,0,CCN(C)C(C)c1cc(Cl)ccc1OCc1ccc(Cl)cc1
+84,1,CCN(C)C(C)c1cc(Cl)ccc1OCc1ccc(Cl)cc1
+84,2,CCN(C)C(=O)c1cc(Cl)ccc1OCc1ccc(Cl)cc1
+84,3,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+85,0,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,1,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,2,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,3,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,4,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,5,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,6,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,14,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,15,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,16,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,17,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,18,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,19,O=C(O)c1cn(-n2cc(-c3ccc(Br)cc3)c3ccccc32)c(=O)c2ccccc12
+85,20,O=C(O)c1cn(-n2cc(-c3ccc(Br)cc3)c3ccccc32)c(=O)c2ccccc12
+86,0,COc1ccc2c(c1)[nH]c1ccc(C(=O)O)c(O)c12
+86,1,COc1ccccc1Sc1ccc(C(C)C2CCCO2)cc1OC
+86,2,COc1cc2c(cc1Sc1ccc(C(C)C3CCCO3)cc1)C(=O)CC2
+86,3,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,4,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,19,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+86,20,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+87,0,COc1c(C=NNC(=S)NCc2ccccc2)c(O)c([N+](=O)[O-])c2c1OCO2
+87,1,COc1c(C=NNC(=S)NCc2ccccc2)c(O)c([N+](=O)[O-])c2c1OCO2
+87,2,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,3,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,4,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,15,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,16,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,17,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,18,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,19,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,20,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+88,0,O=C(O)C1CCCN1CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
+88,1,O=C(O)C1CCCN1CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
+88,2,O=C(O)C1CCCN1CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
+88,3,O=C(O)C1CCCN1CC(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
+88,4,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,5,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,14,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,15,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,16,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,17,O=C(CCN1C(=O)c2ccc(-c3ccc(Br)cc3)cc2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,18,O=C(CCN1C(=O)c2ccc(-c3ccc(Br)cc3)cc2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,19,O=C(CCN1C(=O)c2ccc(-c3ccc(Br)cc3)cc2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,20,O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCCN4C(=O)c5ccccc5C4=O)CC3)c(O)cc2c1=O
+89,0,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,1,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,2,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,3,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,4,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,5,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,14,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,15,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,16,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,17,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,18,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,19,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,20,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+90,0,COc1ccc(OP2(=S)NCC(C)(C)O2)cc1
+90,1,COc1ccc(OP2(=S)NCC(C)(C)O2)cc1
+90,2,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,3,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,4,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,5,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,6,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,7,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,12,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..c9c9e901bf89209fbcc62465a34ae2e8ea031470
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_8.csv
@@ -0,0 +1,2101 @@
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+33,16,Cc1ncccc1Oc1ccccc1OC(F)(F)F
+33,17,Cc1ncccc1Oc1ccccc1OC(F)(F)F
+33,18,Cc1ncccc1Oc1cc(OC(F)F)ccc1OC(F)F
+33,19,Cc1ncccc1Oc1ccc2c(c1)OC(C)(C)CC2=O
+33,20,Cc1ccc2c(OC(=O)N(C)C)nccc2n1
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+34,19,CN(C)C(=O)CCC1=NOC2C3CC(NCC(=O)NCc4ccco4)C(C3)C12
+34,20,CN(C)C(=O)CCC1=NOC2C3CC(NCC(=O)NCc4ccco4)C(C3)C12
+35,0,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCNCc1ccc(Cl)cc1
+35,1,O=C(Cc1ccccc1Sc1nc2ccccc2s1)NCCNCc1ccc(Cl)cc1
+35,2,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccc(F)cc1
+35,3,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccc(F)cc1
+35,4,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccc(F)cc1
+35,5,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccc(F)cc1
+35,6,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccc(F)cc1
+35,7,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,8,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,9,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)N1CCN(Cc2ccccc2)CC1
+35,12,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)N1CCN(Cc2ccccc2)CC1
+35,13,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)NCc1cccs1
+35,14,O=C(CCn1cnc2c(-c3ccc(Cl)cc3)cccc2c1=O)NCC1CCCO1
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+35,17,O=C(CCn1c(=O)cc(-c2nnc(-c3ccccc3)o2)c2ccccc21)Nc1ccccc1Cl
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+35,20,O=C(CCn1c(=O)cc(-c2nnc(-c3ccccc3)o2)c2ccccc21)Nc1ccccc1Cl
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+36,1,Nc1ccc(-c2nnsc2Cl)cc1
+36,2,Nc1ccc(-c2nnsc2Cl)cc1
+36,3,Nc1ccc(-c2nnsc2Cl)cc1
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+36,7,Cc1ccc(-c2nnsc2Cl)cc1F
+36,8,Cc1ccc(-c2nnsc2Cl)cc1F
+36,9,Cc1ccc(-c2nnsc2Cl)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
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+39,0,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,1,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,2,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,3,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,4,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,5,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,6,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,7,C=CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(C)(=O)=O
+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,9,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
+39,12,C=CCNc1ccc(OC(C)(C)C)cc1
+39,13,C=CCNc1ccc(OC(C)(C)C)cc1
+39,14,C=CCNc1ccc(OC(C)(C)C)cc1
+39,15,C=CCNc1ccc(OC(C)(C)C)cc1
+39,16,C=CCNc1ccc(OC(C)(C)C)cc1
+39,17,C=CCNc1ccc(OC(C)(C)C)cc1
+39,18,C=CCNc1ccc(OC(C)(C)C)cc1
+39,19,C=CCNc1ccc(OC(C)(C)C)cc1
+39,20,C=CCNc1ccc(OC(C)(C)C)cc1
+40,0,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,1,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,2,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,3,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,4,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,5,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,6,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,7,CCCN(C=NNS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
+40,8,CCCN(Cc1ccccc1)CS(=O)(=O)c1cccc2ccccc12
+40,9,CCCN(Cc1ccccc1)CS(=O)(=O)c1cccc2ccccc12
+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,12,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,13,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
+40,14,CCCCN1CC(O)CN(C(=O)c2ccccc2)CC1=O
+40,15,CCCCN1CC(O)C(=O)Nc2ccccc21
+40,16,CCCCN1CC(O)C(=O)Nc2ccccc21
+40,17,CCCCN1CC(O)C(=O)Nc2ccccc21
+40,18,CCCCN1C(=O)CN(c2ccccc2)CC(O)C1=O
+40,19,CCCCN1C(=O)C(O)C(=O)N(c2ccccc2)c2ccccc21
+40,20,CCCCN1C(=O)C(O)C(=O)N(c2ccccc2)c2ccccc21
+41,0,Cc1onc(C(=O)O)c1C(=O)NCCCCC(C)NCC(O)c1ccc(O)c(CO)c1
+41,1,Cc1onc(C(=O)O)c1C(=O)NCCCCC(C)NCC(O)c1ccc(O)c(CO)c1
+41,2,Cc1onc(C(=O)O)c1C(=O)NCCCCC(C)NCC(O)c1ccc(O)c(CO)c1
+41,3,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,4,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,5,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,6,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,7,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,8,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,14,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,15,CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(C(O)CCCCCC(=O)O)OC(=O)CC3C12C
+41,16,Cc1cc(O)cc(C)c1C(=O)C(C)C(CCCCC(=O)O)NC(=O)C1CCCCC1
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+41,19,Cc1cc(O)cc(C)c1C(=O)C(C)C(=O)NCCCCC1CCCCC1
+41,20,Cc1cc(O)cc(C)c1C(=O)C(C)C(=O)NCCCCC1CCCCC1
+42,0,O=[N+]([O-])N=C(NCc1cccnc1)Nc1ccc(Cl)cc1
+42,1,O=[N+]([O-])N=C(NCc1cccnc1)Nc1ccc(Cl)cc1
+42,2,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,3,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,4,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cncn1CCOc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
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+42,20,O=C(NN=Cc1ccncc1)c1ccc(Cl)cc1
+43,0,O=C(Nc1cncnc1)c1ccccc1
+43,1,O=C(Nc1cncnc1)c1ccccc1
+43,2,O=C(Nc1cncnc1)c1ccccc1
+43,3,O=C(Nc1cncnc1)c1ccccc1
+43,4,O=C(Nc1cncnc1)c1ccccc1
+43,5,O=C(Nc1cncnc1)c1ccccc1
+43,6,O=C(Nc1ccccc1)c1nnc[nH]1
+43,7,O=C(Nc1ccccc1)c1nnc[nH]1
+43,8,O=C(Nc1ccccc1)c1nnc[nH]1
+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)C1CCCN1
+43,13,O=C(Nc1ccccc1)C1CCCN1
+43,14,O=C(Nc1ccccc1)C1CCCN1
+43,15,O=C(Nc1ccccc1)C1CCCN1
+43,16,O=C(Nc1ccccc1)C1CCCN1
+43,17,O=C(Nc1ccccc1)C1CCCN1
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+43,20,O=C(NCc1ccccc1)N1CCCC1
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+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,15,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,16,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,17,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(NCCc1ccccc1)c1ccccc1
+44,20,O=C(NCCc1ccccc1)c1ccccc1
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+45,6,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,7,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCc1ccccc1)C(=O)C(C)(C)Cc1ccccc1F
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+50,14,CNCCNC1CCC(F)CC12CCCC1(CCCCC1)C2
+50,15,CNCCNC1CCC(F)CC12CCCC1(CCCCC1)C2
+50,16,COc1ccc(NC(C)C(=O)NC2CC2)cc1Cl
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+50,20,COc1ccc(NC=C(C#N)c2cccnc2)cc1OC
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+51,16,CC(=O)NCCC(NC(=O)c1cccs1)C(=O)O
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+52,0,COc1cc(CCC(=O)NCc2ccccc2N(C)C)ccc1CS(=O)(=O)c1c(F)cccc1F
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+52,2,COc1cc(CCC(=O)NCc2ccccc2N(C)C)ccc1OCc1c(F)cccc1Cl
+52,3,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN(C)C
+52,4,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,5,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,6,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,7,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,8,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,9,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,12,COc1ccc(CCCC(=O)Nc2cc3[nH]c4ccccc4c(=O)c3cc2[N+](=O)[O-])cc1
+52,13,COc1ccc(CCCC(=O)Nc2cc3[nH]c4ccccc4c(=O)c3cc2[N+](=O)[O-])cc1
+52,14,COc1ccc(CCCC(=O)Nc2cc3[nH]c4ccccc4c(=O)c3cc2[N+](=O)[O-])cc1
+52,15,COc1ccc(CCCC(=O)Nc2cc3[nH]c4ccccc4c(=O)c3cc2[N+](=O)[O-])cc1
+52,16,COCCCCCC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
+52,17,COCCCCCC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
+52,18,COCCCCCC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
+52,19,COCCCCCCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C
+52,20,COCCCCCCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C
+53,0,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccncc2)c1Cl
+53,1,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccncc2)c1
+53,2,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccncc2)c1
+53,3,CN(C(=O)c1ccc(OC(=O)c2ccc(Cl)nc2)cc1)c1ccc(F)cc1
+53,4,CN(C(=O)c1ccc(OC(=O)c2ccc(Cl)nc2)cc1)c1ccc(F)cc1
+53,5,CN(C(=O)c1ccc(OC(=O)c2ccc(Cl)nc2)cc1)c1ccc(F)cc1
+53,6,CN(C(=O)c1ccc(Oc2c(F)c(F)nc(N3CCCCC3)c2F)cc1)S(C)(=O)=O
+53,7,CN(C(=O)c1ccc(Oc2c(F)c(F)nc(N3CCCCC3)c2F)cc1)S(C)(=O)=O
+53,8,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,9,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
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+64,18,CCC(C)(CC)NC(=O)c1ccccc1
+64,19,CCC(C)(CC)NC(=O)c1ccccc1
+64,20,CCC(C)(CC)NC(=O)c1ccccc1
+65,0,CCCC(CCC)NC(=O)c1ccccc1C(=O)O
+65,1,CCCC(CCC)NC(=O)c1ccccc1C(=O)O
+65,2,CCCC(C)NC(=O)CC(c1ccccc1)c1ccccc1
+65,3,CCCC(C)NC(=O)Cc1ccccc1C(C)C
+65,4,CCCC(C)NC(=O)Cc1ccccc1C(C)C
+65,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NCC(c1ccccc1)c1ccccc1
+65,14,CCCCC(=O)NCc1ccccc1C(C)C
+65,15,CCCCCC(=O)Nc1ccccc1C(C)C
+65,16,CCCCCC(=O)Nc1ccccc1C(C)C
+65,17,CCCCCC(=O)Nc1ccccc1C(C)C
+65,18,CCCCCC(=O)Nc1ccccc1C(C)=O
+65,19,CCCCCC(=O)Nc1ccccc1C(C)=O
+65,20,CCCCCC(=O)Nc1ccccc1C(C)=O
+66,0,CCN1CCCC1CN(Cc1ccccc1Cl)C(=O)NCCc1ccccc1OC
+66,1,CCN1CCCC1CN(Cc1ccccc1Cl)C(=O)NCCc1ccccc1OC
+66,2,CCN1CCCC1CN(Cc1ccccc1Cl)C(=O)NCc1snnc1C
+66,3,CCOc1ccc2nc(NC(CCCNC(=N)N)C(=O)N3CCCC3C#N)sc2c1
+66,4,CCOc1ccc2nc(NCC(O)Cn3nc(-c4ccccc4C)ccc3=O)sc2c1
+66,5,CCOc1ccc2nc(NCC(O)Cn3nc(-c4ccccc4C)ccc3=O)sc2c1
+66,6,CCOc1ccc2nc(NCC(O)Cn3nc(-c4ccccc4C)ccc3=O)sc2c1
+66,7,CCOc1ccc2nc(NCC(C)N3c4ccc(C#N)cc4CC3CO)sc2c1
+66,8,CCOc1ccc2nc(NCC(C)N3c4ccccc4CC3CO)sc2c1
+66,9,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,13,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,14,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,15,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+66,16,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,17,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,18,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,19,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,20,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+67,0,COC(=O)CCNC(N)=NCCO
+67,1,COC(=O)CCNC(N)=NCCO
+67,2,COC(=O)CCNC(N)=NCCO
+67,3,COC(=O)CCNC(N)=NCCO
+67,4,COC(=O)CCNC(N)=NCCO
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COCCCNC(=O)NCCO
+67,13,COCCCNC(=O)NCC1CCCO1
+67,14,COCCCNC(=O)NCC1CCCO1
+67,15,COCCCNC(=O)NCC1CCCO1
+67,16,COCCCNC(=O)NCC1CCCO1
+67,17,COCCCNC(=O)NCC1CCCO1
+67,18,COCCCNC(=O)NCC1CCCO1
+67,19,COCCCNC(=O)NCC1CCCO1
+67,20,COCCCNC(=O)NCC1CCCO1
+68,0,CC(=O)Cc1cn(CCN2CCN(CCCOc3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc12
+68,1,CCC(CC)C(=O)N1CCN(c2cccc(CNc3ccc(C(=O)NCCN(C)C)cn3)c2)CC1
+68,2,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN(C)C)nc3)c(-c3cccc(Cl)c3)c2[nH]1
+68,3,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,4,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,5,CCC(CC)C(=O)NC1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1Cc1cccc(Cl)c1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,15,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,16,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,17,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,18,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,19,CCC(CC)Cn1c(CN2CCN(C(=O)c3cccc(OCCF)c3)CC2)cc2cc(Cl)ccc21
+68,20,CCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCN(CCO)CC2)cc1
+69,0,CN(C)CCn1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)oc1=O
+69,1,CN(C)CCn1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)oc1=O
+69,2,CN(C)CCNc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,3,CC(NC(=O)CNc1nc2ccc(Cl)cc2s1)c1nc(-c2ccc(Cl)cc2)cs1
+69,4,CC(NC(=O)Cn1ncc2c(N3CCCC3)ncnc21)c1ccc(Cl)cc1Cl
+69,5,CC(NC(=O)Cn1ncc2c(N3CCCC3)ncnc21)c1ccc(Cl)cc1Cl
+69,6,CC(NC(=O)Cn1ncc2c(N3CCCC3)ncnc21)c1ccc(Cl)cc1Cl
+69,7,CC(NC(=O)Cn1ncc2c(N3CCCC3)ncnc21)c1ccc(Cl)cc1Cl
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,13,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,14,COc1cc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)ccc1-c1nc2ccccc2s1
+69,15,COc1cc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)ccc1-c1nc2ccccc2s1
+69,16,COc1cc(NC(=O)CNc2nc3ccc(C)cc3s2)ccc1Nc1ncc(-c2cccnc2)s1
+69,17,COc1cc(NC(=O)CNc2nc3ccc(C)cc3s2)ccc1Nc1ncc(-c2ccncc2)s1
+69,18,COc1cc(NC(=O)CNc2nc3ccc(C)cc3s2)ccc1Nc1ncc(-c2ccncc2)s1
+69,19,COc1cc(NC(=O)Cn2nc(C)c3ccc(Cl)cc32)ccc1-c1n[nH]c(=S)o1
+69,20,COc1cc(NC(=O)Cn2nc(C)c3ccc(Cl)cc32)ccc1-c1n[nH]c(=S)o1
+70,0,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,1,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,2,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,3,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,4,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,COc1ccccc1NC(=S)NC1CCOCC1
+70,13,COc1ccccc1NC(=S)NC1CCOCC1
+70,14,COc1ccccc1NC(=S)NC1CCOCC1
+70,15,COc1ccccc1NC(=S)NC1CCOCC1
+70,16,COc1ccccc1NC(=S)NC1CCOCC1
+70,17,COc1ccccc1NC(=S)NC1CCOCC1
+70,18,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,19,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,20,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,14,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,16,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,19,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,20,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+72,0,O=C(c1ccco1)N1CCOCC1
+72,1,O=C(c1ccco1)N1CCOCC1
+72,2,O=C(c1ccco1)N1CCOCC1
+72,3,O=C(c1ccco1)N1CCOCC1
+72,4,O=C(c1ccco1)N1CCOCC1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(O)c1ccccc1Br
+72,15,O=C(O)c1ccccc1Br
+72,16,O=C(O)c1ccccc1Br
+72,17,O=C(O)c1ccccc1Br
+72,18,COc1cc(O)c(Br)c(Br)c1O
+72,19,N#Cc1ccccc1Br
+72,20,N#Cc1c(O)c(Br)c(O)c(Br)c1Br
+73,0,CC(CNC(C)(C)C)OC(=O)NCC(F)(F)F
+73,1,CC(CNC(C)(C)C)OC(=O)NCC(F)(F)F
+73,2,CC(CNC(C)(C)C)OC(=O)NCC(F)(F)F
+73,3,CC(CNC(C)(C)C)OC(=O)NCC(F)(F)F
+73,4,CC(CNC(C)(C)C)OC(=O)NCC(F)(F)F
+73,5,CC(CNC(C)(C)C)OC(=O)NCc1cccnc1
+73,6,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,7,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(N)CNC1(C(F)(F)F)CCCCC1
+73,13,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,14,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,15,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,16,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,17,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,18,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,19,CCCN(CCC)C(=O)Nc1nn[nH]n1
+73,20,CCCN(CCC)C(=O)Nc1nn[nH]n1
+74,0,CN(C)Cc1cccc(Cn2c(=O)n(C)c3cnc4ccccc4c32)c1
+74,1,CN(C)Cc1cccc(Cn2c(=O)n(C)c3cnc4ccccc4c32)c1
+74,2,CN1C(=O)N(Cc2cccc(Cn3cnc4c(O)ncnc43)c2)C(=O)C12CCCCC2
+74,3,CN1C(=O)N(Cc2cccc(Cn3cnc4c(O)ncnc43)c2)C(=O)C12CCCCC2
+74,4,CN1C(=O)N(Cc2cccc(Cn3cnc4c(O)ncnc43)c2)C(=O)C12CCCCC2
+74,5,CN1C2CCC1C(=O)N(CCCNc1c3ccccc3nc3ccccc13)C2
+74,6,CN1C2CCC1C(=O)N(CCCNc1c3ccccc3nc3ccccc13)C2
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,14,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,15,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,16,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,17,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,18,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,19,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,20,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+75,0,CN(C)C=C[N+](=O)[O-]
+75,1,CN(C)C=C[N+](=O)[O-]
+75,2,CN(C)C=C[N+](=O)[O-]
+75,3,CN(C)C=C[N+](=O)[O-]
+75,4,CNC(=O)Nc1ccccc1F
+75,5,CNC(=O)Nc1ccccc1F
+75,6,CNC(=O)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+75,15,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,16,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,17,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,18,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,19,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,20,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+76,0,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,1,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,2,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,3,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,4,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,5,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=c1oc2ccccc2cc1Cc1ccccc1
+76,16,O=c1oc2ccccc2cc1Cc1ccccc1
+76,17,O=c1oc2ccccc2cc1Cc1ccccc1
+76,18,O=c1oc2ccccc2cc1Cc1ccccc1
+76,19,O=c1oc2ccccc2cc1Cc1ccccc1
+76,20,O=c1oc2ccccc2cc1Cc1ccccc1
+77,0,O=C(Cc1ccccc1Cl)NCCSCc1ccco1
+77,1,O=C(Cc1ccccc1Cl)NCCSCc1ccco1
+77,2,O=C(Cc1ccccc1Cl)NCCSCc1ccco1
+77,3,O=C(Cc1ccccc1Cl)NCCSCc1ccco1
+77,4,O=C(Cc1ccccc1Cl)NCCSCc1ccco1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(-c2cccs2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(-c2cccs2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(-c2cccs2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1ccc(-c2cccs2)o1
+77,20,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+78,0,CC(C)C(N)C(=O)OCc1ccc(F)cc1
+78,1,CC(C)C(N)C(=O)OCc1ccc(F)cc1
+78,2,CC(C)C(N)C(=O)OCc1ccc(F)cc1
+78,3,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,18,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,19,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+78,20,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2cc(O)ccc21
+79,0,CC(C)SCC(=O)c1ccccc1-c1ccccc1
+79,1,CC(C)SCC(=O)c1ccccc1-c1ccccc1
+79,2,CC(C)SCC(=O)c1ccccc1-c1ccccc1
+79,3,CC(C)=CCc1c(C)[nH][nH]c1=O
+79,4,CC(C)=CCc1c(C)[nH][nH]c1=O
+79,5,CC(C)=CCc1c(C)[nH][nH]c1=O
+79,6,CC(C)=CCc1c(C)[nH][nH]c1=O
+79,7,CC(C)=CCc1c(C)[nH][nH]c1=O
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+79,14,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+79,15,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+79,16,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+79,17,CCOC(=O)c1sc2ncncc2c1-c1ccccc1
+79,18,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,19,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+79,20,CCOC(=O)c1sc2ccccc2c1-c1ccccc1
+80,0,COc1ccc(Cl)c(C(=O)NCC(CO)Cc2ccccc2)c1
+80,1,COc1ccc(Cl)cc1NC(=O)CC(=O)NCc1ccco1
+80,2,COc1ccc(Cl)cc1NC(=O)CC(=O)NCc1ccco1
+80,3,COc1ccc(Cl)cc1NC(=O)CC(=O)NCc1ccco1
+80,4,COc1ccc(Cl)cc1NC(=O)CC(=O)NCc1cccs1
+80,5,COc1ccc(OC)c(C(=O)C=CC=Cc2ccccc2)c1
+80,6,COc1ccc(OC)c(C(=O)C=CC=Cc2ccccc2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+80,19,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,20,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+81,0,COc1ccccc1NC(=O)N(Cc1ccc(-c2ncccn2)cc1)C1CCN(C(C)C)CC1
+81,1,COc1ccccc1NC(=O)N(Cc1ccc(-c2ncccn2)cc1)C1CCN(C(C)C)CC1
+81,2,COc1ccccc1NC(=O)N(Cc1ccc(-c2ncccn2)cc1)C1CCN(C(C)C)CC1
+81,3,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,12,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,14,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,15,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,16,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,17,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,18,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,19,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)OC)cc3)c2c1
+81,20,COCCNC(=O)Nc1ccc2ncnc(Nc3ccc(C(=O)OC)cc3)c2c1
+82,0,Clc1cccc(-c2cnn(Cc3ccccc3)c2)c1
+82,1,Clc1cccc(-c2cnn(Cc3ccccc3)c2)c1
+82,2,Clc1cccc(-c2cnn(Cc3ccccc3)c2)c1
+82,3,Clc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,4,Clc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,5,Clc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,14,c1ccc(-c2nc(-c3cccs3)cs2)cc1
+82,15,c1ccc(-c2nc(-c3cccs3)cs2)cc1
+82,16,c1ccc(-c2nc(-c3cccs3)cs2)cc1
+82,17,c1ccc(-c2nc(-c3cccs3)cs2)cc1
+82,18,c1ccc(-c2nc(-c3cccs3)cs2)cc1
+82,19,c1ccc(-c2nc(-c3cccs3)cs2)cc1
+82,20,c1ccc(-c2nc(-c3cccs3)cs2)cc1
+83,0,CC(C)Cn1nnc(C(F)(F)F)n1
+83,1,CN(C)C(=O)Cn1nnc(C(C)(C)Cn2nnc(C3CCCC4(CCCCC4)C3)n2)n1
+83,2,CC(C)(Cn1nnc(C2CCCC3(CCCCC3)C2)n1)c1nnc(NC(=O)C(F)(F)F)s1
+83,3,Cc1nonc1CC(=O)NC1CC1
+83,4,Cc1nonc1CC(=O)NC1CC1
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,13,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,14,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,15,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,16,CCCc1nnc(NC(=O)c2cncc(F)c2)s1
+83,17,CCCc1nnc(NC(=O)c2cncc(F)c2)s1
+83,18,CCCCn1nnnc1C(=O)Nc1c(C)ccnc1Cl
+83,19,CCCCNC(=O)c1cnc(Cl)cn1
+83,20,CCCCNC(=O)c1cnc(Cl)cn1
+84,0,CC(O)(CSc1ccc(Cl)cc1Cl)C(=O)O
+84,1,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,2,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,3,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,4,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1[N+](=O)[O-]
+84,18,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,19,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,20,CCNC(=O)OCc1ccc(Cl)cc1Cl
+85,0,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,1,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccccc21
+85,13,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccccc21
+85,14,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccccc21
+85,15,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccccc21
+85,16,O=C1CC(O)C2C(=Nc3ccccc3NC2c2cc3cc(Br)ccc3[nH]2)O1
+85,17,O=C1CC(O)C2C(=Nc3ccccc3NC2c2cc3cc(Br)ccc3[nH]2)O1
+85,18,COC1CCOC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)C1
+85,19,COc1ccc(C2C3=C(CCCC3=O)N(NC(=O)c3ccco3)C(=N)C2C#N)cc1
+85,20,COc1ccc(C2C3=C(CCCC3=O)N(NC(=O)c3ccco3)C(=N)C2C#N)cc1
+86,0,CC1=CC(C)(Cc2ccccc2)C(c2ccc(OC(F)(F)F)cc2)NC1=O
+86,1,CC1=CC(C)(Cc2ccccc2)C(c2ccc(OC(F)(F)F)cc2)NC1=O
+86,2,CC1=CC(C)(C)C(c2ccc(OC(F)(F)F)cc2)NC1=O
+86,3,CC1=CC(C)(C)C(c2ccc(OC(F)(F)F)cc2)NC1=O
+86,4,Cc1c(C(=O)c2ccc(O)cc2)cc(-c2ccc(F)cc2)n1-c1ccc(O)cc1
+86,5,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
+86,6,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
+86,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1Sc1ccc(C(=O)c2ccc(O)cc2)c(C)c1
+86,15,COc1ccccc1Sc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
+86,16,COc1ccccc1Sc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
+86,17,COc1ccccc1Sc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
+86,18,COc1ccccc1Sc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
+86,19,COc1ccccc1Sc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
+86,20,COc1ccccc1Sc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
+87,0,O=C(NN=CC(NCc1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
+87,1,O=C(NN=CC=Cc1ccccc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+87,2,COc1c(C=NO)c(OC)c(OC)c(NC(=O)CC(N)C(=O)O)c1OC
+87,3,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NO
+87,4,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NO
+87,5,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NO
+87,6,COc1c(NC(=O)CC(N)C(=O)O)c(OC)c2ccoc2c1C=NO
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,17,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,18,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,19,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,20,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+88,0,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCc2ccc(Cl)cc2)c1
+88,1,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCc2ccc(Cl)cc2)c1
+88,2,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCc2ccc(Cl)cc2)c1
+88,3,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCc2ccc(Cl)cc2)c1
+88,4,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,5,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCc2ccccc2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,14,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,15,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,16,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,17,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,18,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(Br)cc2)c1
+88,19,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(Br)cc2)c1
+88,20,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)c2ccc(Br)cc2)c1
+89,0,O=c1[nH]c2ccccc2n1CC1(c2ccccc2F)CC1
+89,1,O=c1[nH]c2ccccc2n1CC1(c2ccccc2F)CC1
+89,2,O=c1[nH]c2ccccc2n1CC1(c2ccccc2F)CC1
+89,3,O=c1[nH]c2ccccc2n1CC1(c2ccccc2F)CC1
+89,4,O=C1NCCN1CC(c1ccccc1)c1c(F)cccc1F
+89,5,O=C1NCCN1CC(c1ccccc1)c1c(F)cccc1F
+89,6,O=C1NCCN1CC(c1ccccc1)c1c(F)cccc1F
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,12,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,13,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,14,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,15,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,16,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+89,17,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(O)c1O
+89,18,O=C1NC(=S)NC1=Cc1c(O)c(O)c(O)c(O)c1O
+89,19,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+89,20,O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1
+90,0,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,1,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,2,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,3,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,4,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,5,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,6,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,7,COc1ccc(OP(=O)(Oc2ccc(C)cc2)SC)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,12,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,13,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,14,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,15,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
+90,16,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
+90,17,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
+90,18,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
+90,19,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
+90,20,COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
+91,0,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,1,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,2,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,3,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,4,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,5,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1nc(O)cc(C(F)(F)F)n1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,14,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,15,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,16,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,17,O=C(C1=CC(C2CC2)CC(OCc2ccc(F)cc2)O1)N1CCc2onc(C(O)(O)CO)c2C1
+91,18,O=C(C1CS(=O)(=O)CC1O)N1CCCC1c1nc(-c2ccc(F)cc2)no1
+91,19,O=C(C1CS(=O)(=O)CC1O)N1CCCC1c1nc(-c2ccc(F)cc2)no1
+91,20,O=C(C1CCS(=O)(=O)C1c1ccc(O)c(O)c1)N1CCCC1CO
+92,0,CC(CN(Cc1cccc(-c2cscn2)c1)c1cccc(C(F)(F)F)c1)(Cn1cncn1)c1cccc(F)c1
+92,1,CC(CN(Cc1cccc(-c2cscn2)c1)c1cccc(C(F)(F)F)c1)Cn1cncn1
+92,2,CC(CN(Cc1cccc(-c2cscn2)c1)c1cccc(C(F)(F)F)c1)Cn1cncn1
+92,3,CC(CN(Cc1cccc(-c2cscn2)c1)c1cccc(C(F)(F)F)c1)Cn1cncn1
+92,4,CC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
+92,5,CC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
+92,6,CC(C)C(Nc1ncnc2c(-c3nnc(-c4ccccc4)o3)cc(O)cc12)c1ccccc1
+92,7,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)C
+92,12,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C(C)C
+92,13,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1cscn1
+92,14,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+92,15,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+92,16,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+92,17,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+92,18,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+92,19,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+92,20,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+93,0,CN(CCCn1cncn1)c1nc(-c2ccncn2)cc(=O)n1C
+93,1,CN(CCCn1cncn1)c1nc(-c2ccncn2)cc(=O)n1C
+93,2,CN(CCCn1cncn1)c1nc(-c2ccncn2)cc(=O)n1C
+93,3,CN(CCCn1cncn1)c1nc(-c2ccncn2)cc(=O)n1C
+93,4,Cn1cc(C(NCCn2cncn2)P(=O)(O)O)c2ccccc21
+93,5,Cn1cc(C(NCCn2cncn2)P(=O)(O)O)c2ccccc21
+93,6,Cn1cc(C(NCCn2cncn2)P(=O)(O)O)c2ccccc21
+93,7,Cn1cc(C=NNC(=O)Cn2cncn2)c2ccccc21
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,14,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,15,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,16,O=c1[nH]c(N2CCOCC2)nc2c1sc1c(NCCc3ccccc3)ncnc12
+93,17,O=c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2n1Cc1ccccc1
+93,18,O=c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2n1Cc1ccccc1
+93,19,COc1ccc2c(NCCNC(=O)c3cccs3)nc(N3CCCC3)nc2n1
+93,20,COc1ccc2nc(NCC(C)(C)NCc3cccs3)nc(N3CCCC3)c2n1
+94,0,O=C(COc1ccc(F)cc1)NC(c1ccccc1)C1CC1
+94,1,O=C(COc1ccc(F)cc1)NC(c1ccccc1)C1CC1
+94,2,O=C(COc1ccc(F)cc1)NC(c1ccccc1)C1CC1
+94,3,O=C(COc1ccc(F)cc1)NC(c1ccccc1)C1CC1
+94,4,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,5,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,6,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,7,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,8,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,14,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,15,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,16,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,17,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,18,N#Cc1cccc(NC(=O)c2ccc(Br)o2)c1
+94,19,N#Cc1cccc(NC(=O)c2ccc(Br)o2)c1
+94,20,N#Cc1cccc(NC(=O)c2ccc(Br)o2)c1
+95,0,CN(CCC(=O)Nc1ccccn1)c1ccc(Oc2ccccc2)cc1
+95,1,CN(CCC(=O)Nc1ccccn1)c1ccc(Oc2ccccc2)cc1
+95,2,CN(CCC(=O)Nc1ccccn1)c1ccc(Oc2ccccc2)cc1
+95,3,CN(CCCn1cccn1)C1CCS(=O)(=O)C1
+95,4,CN(CCCn1cccn1)C1CCS(=O)(=O)C1
+95,5,CNC(=O)c1nc(OCc2ccccc2)c2ccccc2n1
+95,6,CNC(=O)c1nc(OCc2ccccc2)c2ccccc2n1
+95,7,CNC(=O)c1nc(Oc2ccc(Cl)cc2)c2ccccc2n1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,15,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,16,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,17,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,18,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,19,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,20,CNC(=O)c1ccc(Oc2ccccc2)cn1
+96,0,CC1CCCC2(C1)C(C)(C)OC(CNCc1ccccc1F)CC2(c1ccccc1)c1ccccc1
+96,1,CC1CCCC2(C1)C(C)(C)OC(CNCc1ccccc1F)CC2(c1ccccc1)c1ccccc1
+96,2,CC1CCCC2(COC(CNCc3c(F)cccc3Cl)CC23OC(C)(O)OOC3(C)O)C1
+96,3,CC1CCCCC1N(CCc1ccccc1)C(=O)COc1ccccc1F
+96,4,CC1CCCCC1N(CCc1ccccc1)C(=O)COc1ccccc1F
+96,5,CC1CCCCC1N(CCc1ccccc1)C(=O)COc1ccccc1F
+96,6,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,7,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,8,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,9,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,12,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,13,CCOc1ccc2c(c1)C(=Cc1cnn(CC)c1)c1ccccc1CO2
+96,14,CCOc1ccc2c(c1)C(=Cc1cnn(CC)c1)c1ccccc1CO2
+96,15,CCOc1ccc2c(c1)C(=Cc1cnn(CC)c1)c1ccccc1CO2
+96,16,CCOc1ccc(-n2nnc(C(=O)NN=Cc3cc(OC)c(OC)c(OC)c3)c2C)cc1
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+96,20,CCOc1cc2ncnc(N3CCC(c4noc5ccccc45)CC3)c2cc1OCC
+97,0,COc1cccc(C(CC(C)C)C(=O)O)c1Cl
+97,1,COc1cccc(C(CC(C)C)C(=O)O)c1Cl
+97,2,COc1cccc(C(CC(C)C)C(=O)O)c1
+97,3,COc1cccc(C(CC(C)C)C(=O)O)c1
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+97,7,COc1cccc(CC(C#N)C(C)(C)C)c1
+97,8,COc1cccc(CC(C(C)=O)C(C)=O)c1
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+97,14,COc1ccc(CC(C)(C)C(C)C(=O)O)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5c9a0d69d7e427c4671de554c560d962f6b5e8bf
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/manipulated_data/direction_9.csv
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+39,8,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+41,3,CC(=O)Nc1nc(C)c(C(=O)NC(CCC(=O)O)C(=O)O)s1
+41,4,CC(=O)Nc1nc(C)c(C(=O)NC(CCC(=O)O)C(=O)O)s1
+41,5,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
+41,6,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
+41,7,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
+41,8,Cc1onc(-c2ccccc2)c1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,12,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,13,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,14,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,15,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,16,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CC(=O)C(C#N)=Cc1ccco1
+41,17,Cc1onc(C(=O)O)c1C(=O)O
+41,18,Cc1onc(C(=O)O)c1C(=O)O
+41,19,Cc1onc(C(=O)O)c1C(=O)O
+41,20,Cc1onc(C(=O)O)c1C(=O)O
+42,0,Cn1nnnc1SCC(=O)Nc1cccnc1
+42,1,Cn1cnnc1CNC(=O)c1cccnc1
+42,2,Cn1cnnc1CNC(=O)c1cccnc1
+42,3,CN1CCN(CC(O)CN2CCOCC2)CC1
+42,4,CN(CC1CC1(Cl)Cl)c1ccccc1
+42,5,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,13,O=C(NN=Cc1ccco1)c1ccncc1
+42,14,O=C(NN=Cc1ccco1)c1ccncc1
+42,15,O=C(NN=Cc1ccco1)c1ccncc1
+42,16,O=C(NN=Cc1ccco1)c1ccncc1
+42,17,O=C(NN=Cc1ccco1)c1ccncc1
+42,18,O=C(NN=Cc1ccco1)c1cccnc1
+42,19,O=C(NN=Cc1ccco1)c1cccnc1
+42,20,O=C(NN=Cc1ccco1)c1cccnc1
+43,0,O=C(NCc1cccnc1)Nc1ccccc1
+43,1,O=C(NCc1cccnc1)Nc1ccccc1
+43,2,O=C(NCc1cccnc1)Nc1ccccc1
+43,3,O=C(Nc1ccccc1)N1CCCNCC1
+43,4,O=C(Nc1ccccc1)N1CCCNCC1
+43,5,O=C(Nc1ccccc1)N1CCCC1
+43,6,O=C(Nc1ccccc1)N1CCCC1
+43,7,O=C(Nc1ccccc1)N1CCCC1
+43,8,O=C(Nc1ccccc1)N1CCCC1
+43,9,O=C(Nc1ccccc1)N1CCCC1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1ccccc1)c1nnc[nH]1
+43,14,O=C(Nc1ccccc1)c1nnc[nH]1
+43,15,O=C(Nc1ccccc1)c1nnc[nH]1
+43,16,O=C(Nc1ccccc1)c1nnc[nH]1
+43,17,O=C(Nc1ccccc1)c1nnc[nH]1
+43,18,O=C(Nc1ccccc1)c1nnc[nH]1
+43,19,O=C(Nc1ccccc1)c1nnc[nH]1
+43,20,O=C(Nc1ccccc1)C1CCCO1
+44,0,O=C(NCCc1ccccc1)c1ccccc1
+44,1,O=C(NCCc1ccccc1)c1ccccc1
+44,2,O=C(NCCc1ccccc1)c1ccccc1
+44,3,O=C(NCCc1ccccc1)c1ccccc1
+44,4,O=C(NCCc1ccccc1)c1ccccc1
+44,5,O=C(NCCc1ccccc1)c1ccccc1
+44,6,O=C(NCCc1ccccc1)c1ccccc1
+44,7,O=C(NCCc1ccccc1)c1ccccc1
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,14,O=C(OCCCc1ccccc1)c1ccccc1
+44,15,O=C(OCCCc1ccccc1)c1ccccc1
+44,16,O=C(OCCCc1ccccc1)c1ccccc1
+44,17,O=C(OCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,18,O=C(OCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,19,O=C(OCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,20,O=C(OCCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+45,0,CC(C)CNC(=O)CCn1c(=O)cc(-c2ccccc2)c2c(NCCN(C)C)n[nH]c21
+45,1,CC(C)CNC(=O)C1CCC(CNC(=O)Cn2c(-c3ccccc3)cccc2=O)CC1
+45,2,CC(C)CNC(=O)C1CCC(CNC(=O)Cn2c(-c3ccccc3)cccc2=O)CC1
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+45,11,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
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+47,7,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
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+47,9,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,13,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,14,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
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+47,17,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(C(F)(F)F)c(Cl)c1Cl
+47,18,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(C(F)(F)F)c(Cl)c1Cl
+47,19,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(C(F)(F)F)c(Cl)c1Cl
+47,20,CN(CCC(C)(C)C)C(=O)Cc1c(S(C)(=O)=O)cc(C(F)(F)F)c(Cl)c1Cl
+48,0,OCCCNC(=S)c1ccccc1
+48,1,OCCCNC(=S)c1ccccc1
+48,2,OCCCC(=S)N1CCOCC1
+48,3,OCCCC(=S)N1CCOCC1
+48,4,OCCCC(=S)N1CCOCC1
+48,5,OCCC(c1ccccc1)c1ccc(F)cc1
+48,6,OCCC(c1ccccc1)c1ccc(F)cc1
+48,7,OCCC(c1ccccc1)c1ccc(F)cc1
+48,8,OCCC(c1ccccc1)c1ccc(F)cc1
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccc(F)cc1
+48,14,OCCC(c1ccccc1)c1ccc(F)cc1
+48,15,OCCC(c1ccccc1)c1ccc(F)cc1
+48,16,OCCC(c1ccccc1)c1ccc(F)cc1
+48,17,OCCC(c1ccccc1)c1ccc(F)cc1
+48,18,OCCC(c1ccccc1)c1ccc(F)cc1
+48,19,OCCC(c1ccccc1)c1ccc(F)cc1
+48,20,OCCC(c1ccccc1)c1ccc(F)cc1
+49,0,CC(N)C(=O)NCCNCc1ccc(NCCNc2c3ccccc3nc3c(OCCCN(C)C)cccc23)cc1
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+49,2,CC(N)C(=O)NCCNCc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,3,CC(N)C(=O)NCCNCc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,4,CC(N)C(=O)NCCNCc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,5,CC(N)C(=O)NCCNCc1ccc(CNc2ccc(N(CCCl)CCCl)c3nonc23)cc1
+49,6,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,7,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,8,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,9,CC(N)C(=O)NCCNCc1ccc(CNc2cc(OCCCN(C)C)cc3cccnc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,12,CC(O)C(N)CNCc1ccc(CNc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
+49,13,CC(O)C(N)CNCc1ccc(CNc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
+49,14,CC(O)C(CO)NCC=CCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1Cl
+49,15,CC(O)C(CO)NCC=CCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1Cl
+49,16,CC(O)C(CO)NCC=CCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1Cl
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+50,0,CNCCNC(=S)Nc1cccnc1
+50,1,CNCCNC(=S)Nc1cccnc1
+50,2,CNCCNC(=S)Nc1cccnc1
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+50,4,CNCC(Nc1cccnc1)C1(O)CCCC1
+50,5,CNCC(Nc1cccnc1)C(O)(c1ccccc1)c1ccccc1
+50,6,CNCC(Nc1cccnc1)C(O)(c1ccccc1)c1ccccc1
+50,7,CNCC(N)C(=O)Nc1cccnc1
+50,8,CNCC(O)CN1CCOCC1
+50,9,CNCC(O)CN1CCOCC1
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC1(O)CCC(N)C1(C)Cl
+50,12,CNCC1(O)CCC(N)C1(C)Cl
+50,13,CNCC1(O)CCC(N)C1(C)Cl
+50,14,COC1=CC=CC2(CC=CC(C)(C)C2)C1NC(C)=O
+50,15,COC1=CC=CC2(CC=CC(C)(C)C2)C1NC(C)=O
+50,16,COC1=CC=C(Cl)C(C)(C)C1NC(C)=O
+50,17,COC1=CC=C(Cl)C(C)(C)C1NC(C)=O
+50,18,COC1=CC=C(NC(C)=O)C2(CC=CCC2)C1OC
+50,19,COC1=CC=C(NC(C)=O)C2(CC=CCC2)C1OC
+50,20,COc1cc(NC(C)=O)c(Cl)cc1OC(C)C
+51,0,NCCNC(=O)CNC(c1ccccc1)c1ccccc1
+51,1,NCCNC(=O)CNC(c1ccccc1)c1ccccc1
+51,2,NCCNC(=O)CNC(c1ccccc1)c1ccccc1
+51,3,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,4,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,5,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,6,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,7,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,8,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCC(CO)C(N)C(=O)O
+51,12,CC(=O)NCC(CO)C(N)C(=O)O
+51,13,CC(=O)NCC(CO)C(N)C(=O)O
+51,14,CC(=O)NCC(CO)C(N)C(=O)O
+51,15,CC(=O)NCC(CO)C(N)C(=O)O
+51,16,CC(=O)NCC(CO)C(N)C(=O)O
+51,17,CC(=O)NCC(CO)C(O)c1cccs1
+51,18,CC(=O)NCC(CO)C(O)c1cccs1
+51,19,CC(=O)NCC(CO)C(O)c1cccs1
+51,20,CC(=O)NCC(CO)C(O)c1cccs1
+52,0,COc1ccc(CCCNC(=O)c2ccccc2NC(=O)c2ccccc2F)cc1
+52,1,COc1ccc(CCCNC(=O)c2ccccc2NC(=O)c2ccccc2F)cc1
+52,2,COc1ccc(CCCNC(=O)c2ccccc2NC(=O)c2ccccc2F)cc1
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+61,19,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2C(=O)O)CC1
+61,20,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCCC2C(=O)O)CC1
+62,0,O=C(c1ccc(F)cc1)C1CCN(C(=O)NCCn2ccnc2)CC1
+62,1,O=C(c1ccc(F)cc1)C1CCN(C(=O)NCCn2ccnc2)CC1
+62,2,O=C(c1ccc(F)cc1)C1CCN(C(=O)NCCn2ccnc2)CC1
+62,3,O=C(c1ccc(F)cc1)C1CCN(C(=O)NCCn2ccnc2)CC1
+62,4,O=C(NCc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1
+62,5,O=C(NCc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,8,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,9,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,16,O=C(NCc1ccc(F)cc1)OCC(=O)N1CCCc2ccccc21
+62,17,O=C(NCc1ccc(F)cc1)OCC(=O)N1CCCc2ccccc21
+62,18,O=C(NCc1ccc(F)cc1)OCC(=O)N1CCCc2ccccc21
+62,19,O=C(NCc1ccc(F)cc1)OCC(=O)N1CCCc2ccccc21
+62,20,O=C(NCc1ccc(F)cc1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+63,0,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,1,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,2,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,14,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,15,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,16,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,17,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,18,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,19,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,20,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+64,0,CC(=O)CCNCc1ccccc1
+64,1,CCC(C)C(N)Cc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(C)(N)Cc1ccccc1
+64,12,CCC(C)C(C)(N)Cc1ccccc1
+64,13,CCC(C)C(C)(N)Cc1ccccc1
+64,14,CCC(C)C(C)(N)Cc1ccccc1
+64,15,CCC(C)C(C)CO
+64,16,CCC(C)C(C)CO
+64,17,CCC(C)C(C)(CO)c1ccccc1
+64,18,CCC(C)C(C)(CO)c1ccccc1
+64,19,CCC(C)C(C)(CO)c1ccccc1
+64,20,CCC(C)C(C)(CO)c1ccccc1
+65,0,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+65,1,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+65,2,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,3,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,4,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,5,CCCCC(=O)NCCc1ccccc1C(F)(F)F
+65,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,15,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,16,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,17,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,18,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,19,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+65,20,CCCCC(=O)OCC(c1ccccc1)(c1ccccc1)c1ccccc1
+66,0,CCNc1nccc(N2CC(NC(=O)CCc3ccccc3Cl)C(C3CC3)C2)n1
+66,1,CCNc1nccc(N2CC(NC(=O)CCc3ccccc3Cl)C(C3CC3)C2)n1
+66,2,CCNc1nccc(N2CC(NC(=O)CCc3ccccc3Cl)C(C3CC3)C2)n1
+66,3,CCNc1ccnc(N2CCCC2CNC(=O)c2ccccc2C(F)(F)F)n1
+66,4,CCNc1ccnc(N2CCCC2C(=O)NCc2ccccc2C(F)(F)F)n1
+66,5,CCNc1ccnc(N2CCCC2C(=O)NCc2ccccc2C(F)(F)F)n1
+66,6,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,7,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccccc4)o3)nc3ccccc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,16,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3C)n2)cc1
+66,17,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3C)n2)cc1
+66,18,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3C)n2)cc1
+66,19,CCOc1ccc(NC(=O)c2cnc3c(-c4ccccc4C)c(C4CC4)nn3c2C)cc1
+66,20,CCOc1ccc(-n2cc(CN(CC)Cc3c(C)nc4ncnn4c3C)nn2)cc1
+67,0,COC(=O)CCNC(N)=NCCc1ccccc1
+67,1,COC(=O)CCNC(N)=NCC1CCOC1
+67,2,COC(=O)CCNC(N)=NCC1CCOC1
+67,3,COC(=O)CCNC(N)=NCC1CCOC1
+67,4,COC(=O)CCNC(N)=NCC1CCOC1
+67,5,COC(=O)CCNC(N)=NCC1CCOC1
+67,6,COC(=O)CCNC(N)=NCC1CCOC1
+67,7,COC(=O)CCNC(N)=NCC1CCOC1
+67,8,COC(=O)CCNC(N)=NCC1CCOC1
+67,9,COC(=O)CCNC(N)=NCC1CCOC1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
+67,12,COC(=O)CCNC(N)=NO
+67,13,COC(=O)CCNC(N)=NO
+67,14,COC(=O)CCNC(=S)NCC1CCCO1
+67,15,COC(=O)CCNC(O)CO
+67,16,COC(=O)CCNC(O)CO
+67,17,COC(=O)CCNC(O)CO
+67,18,COC(=O)CCNC(O)CO
+67,19,COC(=O)CCNC(O)CO
+67,20,COC(=O)COCCN(CCO)C(C)C
+68,0,CCC(CC)c1nc2ccccc2n1CCN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1
+68,1,CCC(CC)c1nc2cc(C(=O)O)ccc2n1CCN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1
+68,2,CCC(CC)c1nc2cc(C(=O)O)ccc2n1CCN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1
+68,3,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,4,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,5,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,6,CCC(CC)C(=O)Nc1nc2c(Cl)cc(-c3ccc(NCCOCCO)nc3)cc2[nH]1
+68,7,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,8,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,14,CCC(CC)C(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3C(F)(F)F)CC2)CC1
+68,15,CCC(CC)C(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3C(F)(F)F)CC2)CC1
+68,16,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,17,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,18,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,19,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,20,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+69,0,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,1,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,2,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,3,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,4,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c1=O
+69,5,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(CN2C(=O)c3ccccc3C2=O)cs1
+69,6,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(C(=O)N2CCCC2)cs1
+69,7,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(C(=O)N2CCCC2)cs1
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+69,13,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,14,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,15,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,16,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,17,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,18,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,19,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,20,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+70,0,CNC(=O)Nc1cccc2ccccc12
+70,1,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,2,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,3,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,4,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,5,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,6,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,7,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,14,COc1cc(O)c(OC)c(O)c1OC
+70,15,COc1cc(O)c(O)c(OC)c1O
+70,16,COc1cc(O)c(O)c(OC)c1O
+70,17,COc1cc(O)c(O)c(OC)c1O
+70,18,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,19,COc1c(O)ccc(OCP(=O)(O)O)c1O
+70,20,COc1c(O)c(O)c2c(c1O)OC=CC2(C)C
+71,0,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,1,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,2,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,3,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,4,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,18,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,19,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,20,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+72,0,O=C(Nc1ccccc1Cl)c1ccco1
+72,1,O=C(Nc1ccccc1Cl)c1ccco1
+72,2,O=C(Nc1ccccc1Cl)c1ccco1
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Nc1ccccc1Cl)c1ccco1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Nc1ccccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,20,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+73,0,CC(CNCC(N)=O)NC(=O)c1cnccn1
+73,1,CC(CNCC(N)=O)NC(=O)c1cnccn1
+73,2,CC(CNCC(F)(F)F)NC(=O)Nc1cccnc1
+73,3,CC(CNC(=O)NCC(F)(F)F)N1CCCC(c2cccnc2)C1
+73,4,CC(CNC(=O)NCC(F)(F)F)C1CCCC1
+73,5,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,6,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,7,CC(C)NCC(C)NC(=O)Nc1cnccn1
+73,8,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)C(=O)O
+73,13,CCC(NCC(N)C(=O)O)C(=O)O
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+73,19,CCC(NCC(O)C(F)(F)F)C1CCCC(O)C1
+73,20,CCC(NCC(O)C(F)(F)F)C1CCCC(O)C1
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+74,8,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,9,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,14,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
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+74,16,CN1CC(=O)N(Cc2coc3cc(-c4ccccc4)ccc23)CC1=O
+74,17,CN1c2ccccc2NC(=O)C1Cc1cn(C(=O)Oc2ccccc2)c2ccccc12
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+74,19,CN1CC2Cc3ccccc3N2C(=O)C1CC(=O)NC1CCCc2ccccc21
+74,20,CN1CC2Cc3ccccc3N2C(=O)C1CC(=O)NC1CCCc2ccccc21
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+75,1,CNC(=O)Nc1ccc2nccnc2c1
+75,2,CNC(=O)Nc1ccc2nccnc2c1
+75,3,CNC(=O)Nc1ccc2nccnc2c1
+75,4,CNC(=O)Nc1ccccc1[N+](=O)[O-]
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+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
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+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,16,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,17,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,18,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,19,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,20,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+76,0,CNC(=S)CCCn1ccnn1
+76,1,CNC(=S)CCCn1ccnn1
+76,2,CNC(=S)CCCc1ccccc1
+76,3,CNC(=S)CCCc1ccccc1
+76,4,CNC1(CCc2ccccc2)SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,O=C(C=Cc1ccccc1)C1SCCCS1
+76,18,O=C(C=Cc1ccccc1)C1SCCCS1
+76,19,O=C(C=Cc1ccccc1)C1=CSCCO1
+76,20,O=C(C=Cc1ccccc1)C1=CSCCO1
+77,0,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,1,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,2,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,3,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,4,O=C(NCCCn1ccnc1)c1occc1-c1c(Cl)cccc1Cl
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,9,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,18,O=C(COCc1ccccc1Cl)NN=Cc1cccnc1
+77,19,O=C(COCc1ccccc1Cl)NN=Cc1cccnc1
+77,20,O=C(COCc1ccccc1Cl)NN=Cc1ccco1
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+78,1,CC(C)(CNC(=O)C1CCCCC1C(=O)O)N1CCOCC1
+78,2,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,3,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,4,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,5,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,6,CC(C)(C)NC(=O)C1C(N)C(O)CC2(CCC(=O)CN2)C1O
+78,7,CC(C)(C)NC(=O)C1C(N)CC(C(=O)O)CC1c1ccccc1
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
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+78,14,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,15,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,16,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,17,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
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+78,20,CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(O)CCC4C3CCC2(O)C1
+79,0,CC(C)Nc1nc2ccccc2nc1Cc1ccccc1
+79,1,CC(C)Nc1nc2ccccc2nc1Cc1ccccc1
+79,2,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,3,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,4,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,5,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,6,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,7,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,8,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,15,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,16,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
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+79,18,CCOC(=O)c1oc(=O)c2ccccc2c1CC
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+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
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+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,15,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
+81,16,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
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+81,18,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)c(OC)c1
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+81,20,COCCNS(=O)(=O)c1ccc(NC(=O)c2cc(Oc3ncccn3)ccc2OC(F)F)cc1
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+82,1,c1ccc(CNc2nc(-c3ccccc3)c3sccc3n2)cc1
+82,2,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,3,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,4,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,5,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,6,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,17,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,18,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,19,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,20,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+83,0,CCN(CCCn1ncnn1)C(=O)c1cnccc1Cl
+83,1,CCN(CCCn1ncnn1)C(=O)c1cnccc1Cl
+83,2,CCN(CCC(=O)N1CCCCCC1)C(=O)c1cccnc1
+83,3,CCN(CCC(=O)N1CCCCCC1)C(=O)c1cccnc1
+83,4,CCN(CC)Cc1nccnc1N(C)C
+83,5,CCN(CC)Cc1nccnc1N(C)C
+83,6,CCN(CC)Cc1nccnc1N(C)C
+83,7,CCN(CC)Cc1nccnc1N(C)C
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,12,CCCc1nnc(NC(=O)c2occc2C)s1
+83,13,CCCc1nnc(NC(=O)c2occc2C)s1
+83,14,CCCc1nnc(NC(=O)c2occc2C)s1
+83,15,CCCC(=O)NCC1(c2cccnc2)CCCC1
+83,16,CCCC(=O)NCC1(c2cccnc2)CCCC1
+83,17,CC=CC(=O)C(C)Nc1cnccc1F
+83,18,CC=CC(=O)C(C)Oc1cnccc1F
+83,19,CC=CC(=O)C(C)Oc1cnccc1F
+83,20,CC=CC(=O)C(C)Oc1cnccc1F
+84,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,15,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,16,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,17,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,18,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,19,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,20,CCS(=O)(=O)Nc1cc(Cl)c(C#CC(C)(C)O)c(Cl)c1
+85,0,O=C(c1cc2cc(Br)ccc2[nH]1)N1C2CCC1CC(CO)C2
+85,1,O=C(c1cc2cc(Br)ccc2[nH]1)N1C2CCC1CC(CO)C2
+85,2,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CCN(Cc3cccnc3)C2)CC1
+85,3,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)C1
+85,4,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,5,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,14,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,15,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,16,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,17,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,18,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,19,O=C1CC(O)C2C(=Nc3cc(Cl)ccc3NC2c2ccc(Br)o2)O1
+85,20,O=C1CC(O)C2C(=Nc3cc(Cl)ccc3NC2c2ccc(Br)o2)O1
+86,0,CC1CCN(C(=O)c2ccc(-c3nnc4ccccn34)cc2)CC1
+86,1,CC1CCN(C(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
+86,2,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,3,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,4,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,5,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,6,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,7,CC1CC(C(=O)O)N2C(C1)C1(C(=O)Nc3ccccc31)C2c1ccc(-c2ccccc2)cc1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,13,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,14,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,15,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,16,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,17,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,18,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,19,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(O)c3ccccc3)cc1)C(=O)CC2
+86,20,COc1cccc2c1C(=O)C(c1ccc(C)c(O)c1)C2
+87,0,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,1,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,2,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,3,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,4,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,14,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)C(C)Nc1ccccc1
+87,15,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)C(C)c1ccccc1
+87,16,COc1c(C=NNC(=O)C(C)(C)N)c(O)c(OC)c2occc12
+87,17,COc1c(C=NNC(=O)C(C)(C)C)c(O)c(OC)c2c1CCO2
+87,18,COc1c(C=NNC(=O)C(C)(C)C)c(O)c(OC)c2c1CCO2
+87,19,COc1c(C=NNC(=O)C(C)(C)C)c(O)c(OC)c2c1CCO2
+87,20,COc1cc([N+](=O)[O-])cc(C=NNC(=O)C(C)(C)Oc2ccccc2)c1OC
+88,0,O=C(Cn1c(C(F)(F)F)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc21)NCc1cccc(Br)c1
+88,1,O=C(Cn1c(C(F)(F)F)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc21)NCc1cccc(Br)c1
+88,2,O=C(CN1C(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2C1=O)NCc1ccc2c(c1)OCO2
+88,3,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,4,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,5,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,6,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,7,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,14,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,15,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,16,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,17,O=C1c2ccccc2C(=O)N1CCC(O)COc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,18,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC(O)COc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,19,O=C1c2ccc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C(=O)N1CCC(O)CO
+88,20,O=C1c2ccc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C(=O)N1CCC(O)CO
+89,0,O=C(Nc1nnc(C(F)(F)F)s1)Nc1ccccc1F
+89,1,O=C1N(CC2(c3ccccc3)CC2)CCN1c1ccccc1F
+89,2,O=C1N(CC2(c3ccccc3)CC2)CCN1c1ccccc1F
+89,3,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,4,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,5,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NC(=S)NC1=Cc1ccccc1O
+89,13,O=C1NC(=S)NC1=Cc1ccccc1O
+89,14,O=C1NC(=S)NC1=Cc1ccccc1O
+89,15,O=C1NC(=S)NC1=Cc1ccccc1O
+89,16,O=C1NC(=S)NC1=Cc1ccccc1O
+89,17,O=C1NC(=S)NC1=Cc1ccccc1O
+89,18,O=C1NC(=S)NC1=Cc1ccccc1O
+89,19,O=C1NC(=S)NC1=Cc1cccc(O)c1
+89,20,O=C1NC(=S)NC1=Cc1cccc(O)c1
+90,0,COc1ccc(C(=O)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
+90,1,COc1ccc(C(=O)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
+90,2,COc1ccc(C(=O)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
+90,3,COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
+90,4,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
+90,5,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
+90,6,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
+90,7,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,12,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,13,COc1ccc(OC(C)C(=O)O)cc1OC
+90,14,COc1ccc(OC(C)C(=O)O)cc1OC
+90,15,COc1ccc(OC(C)C(=O)O)cc1OC
+90,16,COc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
+90,17,COc1ccc(OS(=O)(=O)c2ccc(C)cc2O)cc1
+90,18,COc1ccc(OS(=O)(=O)c2ccc(C)cc2O)cc1
+90,19,COc1ccc(OS(=O)(=O)c2ccc(C)cc2O)cc1
+90,20,COc1ccc(OS(=O)(=O)c2ccc(C)cc2O)cc1
+91,0,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,1,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,2,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,3,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,4,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,5,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,6,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,7,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,CS(=O)(=O)CC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
+91,13,CS(=O)(=O)CC1OC(CO)C(O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O
+91,14,CS(=O)(=O)CC1OC(CO)C(O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O
+91,15,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3OC(c4ccccc4)(c4ccccc4)CC(O)C3O)nc2)cc1
+91,16,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3OC(c4ccccc4)(c4ccccc4)CC(O)C3O)nc2)cc1
+91,17,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3OC(c4ccccc4)(c4ccccc4)CC(O)C3O)nc2)cc1
+91,18,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3OC(c4ccccc4)(c4ccccc4)CC(O)C3O)nc2)cc1
+91,19,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3OC(c4ccccc4)(c4ccccc4)CC(O)C3O)nc2)cc1
+91,20,O=P(O)(O)C(F)(F)C1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+92,0,CC(CNc1ncnc2c(-c3nnc(-c4ccccc4)o3)cccc12)c1ccccc1
+92,1,CC(CNc1ncnc2c(-c3nnc(-c4ccccc4)o3)cccc12)c1ccccc1
+92,2,CC(CNc1ncnc2c(-c3nnc(-c4ccccc4)o3)cccc12)c1ccccc1
+92,3,CC(CNc1ncnc2c(-c3nnc(-c4ccccc4)o3)cccc12)c1ccccc1
+92,4,CC(CNc1ncnc2c(C(N)=O)cccc12)c1ccc(C(=O)c2ccccc2)cc1
+92,5,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,6,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,7,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,8,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,14,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,15,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+92,16,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,17,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,18,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,19,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(OC)c3)c2)n[nH]c1=S
+92,20,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1-c1cccc(C)c1
+93,0,Cn1cnc2c(NCCN3CCCC3)nc(CC(F)(F)F)nc21
+93,1,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,2,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,3,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,4,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,5,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+93,6,Cn1cnc2c(NCCCn3cncn3)nc(N3Cc4ccccc4C3)nc21
+93,7,CN(C)CCCNc1nc(C#N)nc2c1ncn2C
+93,8,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,14,O=c1[nH]c(N2CCOCC2)nc(CNCc2cccc3ccccc23)c1Cc1ccccc1
+93,15,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,16,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,17,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,18,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+93,19,O=c1cc(CN2CCN(c3ncccn3)CC2)oc(-c2ccccc2)c1O
+93,20,O=c1cc(CN2CCN(c3ncccn3)CC2)oc(-c2ccccc2)c1O
+94,0,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,1,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,2,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,3,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,4,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,5,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,6,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,7,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,8,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a04b2b8b9a2c37153ae3fb0d31151b67c7ac8f3d
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/output.txt
@@ -0,0 +1,717 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=Direction_Embedding_02 --contrastive_SSL=contrastive_SSL_02 --alpha_step_option=random --alpha_step_option_random_num=1 --alpha_01=1 --alpha_02=1 --alpha_03=1 --output_folder=results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_02/10_100_random_1_1_1_1_100
+Fri Aug 26 10:38:44 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1, alpha=3.0, alpha_01=1.0, alpha_02=1.0, alpha_03=1.0, alpha_split_num=21, alpha_step_option='random', alpha_step_option_random_num=1, atom_vocab=<hgraph.vocab.Vocab object at 0x2b129fa519d0>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_02', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='Direction_Embedding_02', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_02/10_100_random_1_1_1_1_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_02/10_100_random_1_1_1_1_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 21.71 seconds, Data: Fri Aug 26 10:40:09 2022
+Loading from results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_02/10_100_random_1_1_1_1_100/generated_latent_z.npy.
+alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
+
  0%|          | 0/100 [00:00<?, ?it/s]epoch: 0	loss: 1.7864238984129728
+
  1%|          | 1/100 [00:00<00:15,  6.44it/s]epoch: 1	loss: 1.7847550614681889
+epoch: 2	loss: 1.7834809864897823
+epoch: 3	loss: 1.7809603145096213
+
  4%|▍         | 4/100 [00:00<00:11,  8.40it/s]epoch: 4	loss: 1.7786621689808024
+epoch: 5	loss: 1.7773961411126804
+epoch: 6	loss: 1.7761835847809775
+
  7%|▋         | 7/100 [00:00<00:08, 10.69it/s]epoch: 7	loss: 1.7741489372441994
+epoch: 8	loss: 1.7738476595072263
+epoch: 9	loss: 1.7714202044556062
+
 10%|█         | 10/100 [00:00<00:06, 13.20it/s]epoch: 10	loss: 1.7704720795718114
+epoch: 11	loss: 1.7690816414247632
+epoch: 12	loss: 1.7671228614775103
+
 13%|█▎        | 13/100 [00:00<00:05, 15.80it/s]epoch: 13	loss: 1.76570244181464
+epoch: 14	loss: 1.7646711562578168
+epoch: 15	loss: 1.7635019810762338
+
 16%|█▌        | 16/100 [00:00<00:04, 18.34it/s]epoch: 16	loss: 1.7613329600564982
+epoch: 17	loss: 1.7603327507340252
+epoch: 18	loss: 1.7595485519970349
+
 19%|█▉        | 19/100 [00:00<00:03, 20.65it/s]epoch: 19	loss: 1.7587256054682538
+epoch: 20	loss: 1.756786667347496
+epoch: 21	loss: 1.756921386141309
+
 22%|██▏       | 22/100 [00:00<00:03, 22.67it/s]epoch: 22	loss: 1.7546115704985819
+epoch: 23	loss: 1.7540647457951075
+epoch: 24	loss: 1.7517414068778143
+
 25%|██▌       | 25/100 [00:00<00:03, 24.32it/s]epoch: 25	loss: 1.7511011941690682
+epoch: 26	loss: 1.750610811043507
+epoch: 27	loss: 1.748154979719117
+
 28%|██▊       | 28/100 [00:01<00:02, 25.62it/s]epoch: 28	loss: 1.748974350304551
+epoch: 29	loss: 1.7471914624644826
+epoch: 30	loss: 1.7471922427124549
+
 31%|███       | 31/100 [00:01<00:02, 26.62it/s]epoch: 31	loss: 1.7468196594687906
+epoch: 32	loss: 1.7455658999376524
+epoch: 33	loss: 1.743748578357883
+
 34%|███▍      | 34/100 [00:01<00:02, 27.37it/s]epoch: 34	loss: 1.742981631140406
+epoch: 35	loss: 1.7419709513507406
+epoch: 36	loss: 1.7407226162873906
+
 37%|███▋      | 37/100 [00:01<00:02, 27.94it/s]epoch: 37	loss: 1.7398986206753941
+epoch: 38	loss: 1.7391921563131318
+epoch: 39	loss: 1.7384628292979944
+
 40%|████      | 40/100 [00:01<00:02, 28.37it/s]epoch: 40	loss: 1.7370369103525252
+epoch: 41	loss: 1.7370322914337537
+epoch: 42	loss: 1.7367790174663393
+
 43%|████▎     | 43/100 [00:01<00:01, 28.67it/s]epoch: 43	loss: 1.7340367300277522
+epoch: 44	loss: 1.7342095895902023
+epoch: 45	loss: 1.7329371437525865
+
 46%|████▌     | 46/100 [00:01<00:01, 28.89it/s]epoch: 46	loss: 1.7303220563629416
+epoch: 47	loss: 1.7312005991301966
+epoch: 48	loss: 1.730686003967194
+
 49%|████▉     | 49/100 [00:01<00:01, 29.00it/s]epoch: 49	loss: 1.7294790654668897
+epoch: 50	loss: 1.72890076229696
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+
 52%|█████▏    | 52/100 [00:01<00:01, 29.12it/s]epoch: 52	loss: 1.7259134238072855
+epoch: 53	loss: 1.725024427852412
+epoch: 54	loss: 1.7235709205734788
+
 55%|█████▌    | 55/100 [00:02<00:01, 28.54it/s]epoch: 55	loss: 1.7225615428996868
+epoch: 56	loss: 1.7215102310435628
+epoch: 57	loss: 1.720327484653175
+
 58%|█████▊    | 58/100 [00:02<00:01, 28.78it/s]epoch: 58	loss: 1.7195380310650497
+epoch: 59	loss: 1.716749304661294
+epoch: 60	loss: 1.7167762851537813
+
 61%|██████    | 61/100 [00:02<00:01, 28.64it/s]epoch: 61	loss: 1.7154440887640958
+epoch: 62	loss: 1.7138773411851516
+epoch: 63	loss: 1.7129121943343966
+
 64%|██████▍   | 64/100 [00:02<00:01, 28.78it/s]epoch: 64	loss: 1.711855832769698
+epoch: 65	loss: 1.709850326796909
+epoch: 66	loss: 1.7089142685280354
+
 67%|██████▋   | 67/100 [00:02<00:01, 28.94it/s]epoch: 67	loss: 1.7072217308261544
+epoch: 68	loss: 1.7070068631937934
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+
 70%|███████   | 70/100 [00:02<00:01, 28.78it/s]epoch: 70	loss: 1.7029880732190064
+epoch: 71	loss: 1.702091713078353
+epoch: 72	loss: 1.7000399087944063
+
 73%|███████▎  | 73/100 [00:02<00:00, 28.93it/s]epoch: 73	loss: 1.6981206954655639
+epoch: 74	loss: 1.6982712186460671
+epoch: 75	loss: 1.694977928224402
+
 76%|███████▌  | 76/100 [00:02<00:00, 28.77it/s]epoch: 76	loss: 1.6941107420208013
+epoch: 77	loss: 1.6929444477815017
+epoch: 78	loss: 1.691189398888496
+
 79%|███████▉  | 79/100 [00:02<00:00, 28.93it/s]epoch: 79	loss: 1.6886665195049315
+epoch: 80	loss: 1.6875469579058162
+epoch: 81	loss: 1.686393192857297
+
 82%|████████▏ | 82/100 [00:02<00:00, 28.71it/s]epoch: 82	loss: 1.6848160604922673
+epoch: 83	loss: 1.683609197270194
+epoch: 84	loss: 1.6815624162608533
+
 85%|████████▌ | 85/100 [00:03<00:00, 28.89it/s]epoch: 85	loss: 1.6812529944632528
+epoch: 86	loss: 1.67925657015983
+epoch: 87	loss: 1.678475069727354
+
 88%|████████▊ | 88/100 [00:03<00:00, 29.01it/s]epoch: 88	loss: 1.6763372755765786
+epoch: 89	loss: 1.6752838974924218
+epoch: 90	loss: 1.6733121183219368
+
 91%|█████████ | 91/100 [00:03<00:00, 28.90it/s]epoch: 91	loss: 1.6731605569553438
+epoch: 92	loss: 1.6721901775129746
+epoch: 93	loss: 1.6703633176701433
+
 94%|█████████▍| 94/100 [00:03<00:00, 29.03it/s]epoch: 94	loss: 1.670036308496806
+epoch: 95	loss: 1.6688111539030848
+epoch: 96	loss: 1.6687323250294124
+
 97%|█████████▋| 97/100 [00:03<00:00, 28.79it/s]epoch: 97	loss: 1.6665593131623608
+epoch: 98	loss: 1.6667825804511613
+epoch: 99	loss: 1.6651635662403634
+
100%|██████████| 100/100 [00:03<00:00, 24.28it/s]
100%|██████████| 100/100 [00:03<00:00, 27.48it/s]
+
+direction basis list: torch.Size([10, 32])
+tensor([[-0.0229, -0.0253,  0.0715, -0.0521,  0.0588,  0.0544,  0.1191,  0.0114,
+         -0.0366,  0.2181,  0.1468,  0.2480,  0.0065, -0.0347, -0.0881, -0.1007,
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+         -0.0040,  0.0467, -0.1066, -0.0092,  0.0464,  0.0218,  0.1203, -0.1889],
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+(5, 0.2)	HeavyAtomCount	direction-1	success ratio: 8.0
+invalid count: 0
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+(3, 0.2)	HeavyAtomCount	direction-2	success ratio: 21.0
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+invalid count: 0
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+(3, 0)	HeavyAtomCount	direction-3	success ratio: 20.0
+(3, 0.2)	HeavyAtomCount	direction-3	success ratio: 23.0
+(4, 0)	HeavyAtomCount	direction-3	success ratio: 5.0
+(4, 0.2)	HeavyAtomCount	direction-3	success ratio: 8.0
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+(5, 0.2)	HeavyAtomCount	direction-3	success ratio: 6.0
+invalid count: 0
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+(3, 0.2)	HeavyAtomCount	direction-4	success ratio: 4.0
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+invalid count: 0
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+(5, 0.2)	HeavyAtomCount	direction-5	success ratio: 4.0
+invalid count: 0
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+(5, 0.2)	HeavyAtomCount	direction-6	success ratio: 6.0
+invalid count: 0
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+(2, 0.2)	HeavyAtomCount	direction-7	success ratio: 25.0
+(3, 0)	HeavyAtomCount	direction-7	success ratio: 9.0
+(3, 0.2)	HeavyAtomCount	direction-7	success ratio: 18.0
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+(4, 0.2)	HeavyAtomCount	direction-7	success ratio: 14.0
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+(5, 0.2)	HeavyAtomCount	direction-7	success ratio: 9.0
+invalid count: 0
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+(2, 0.2)	HeavyAtomCount	direction-8	success ratio: 21.0
+(3, 0)	HeavyAtomCount	direction-8	success ratio: 6.0
+(3, 0.2)	HeavyAtomCount	direction-8	success ratio: 17.0
+(4, 0)	HeavyAtomCount	direction-8	success ratio: 5.0
+(4, 0.2)	HeavyAtomCount	direction-8	success ratio: 16.0
+(5, 0)	HeavyAtomCount	direction-8	success ratio: 1.0
+(5, 0.2)	HeavyAtomCount	direction-8	success ratio: 12.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-9	success ratio: 10.0
+(2, 0.2)	HeavyAtomCount	direction-9	success ratio: 20.0
+(3, 0)	HeavyAtomCount	direction-9	success ratio: 9.0
+(3, 0.2)	HeavyAtomCount	direction-9	success ratio: 19.0
+(4, 0)	HeavyAtomCount	direction-9	success ratio: 9.0
+(4, 0.2)	HeavyAtomCount	direction-9	success ratio: 19.0
+(5, 0)	HeavyAtomCount	direction-9	success ratio: 3.0
+(5, 0.2)	HeavyAtomCount	direction-9	success ratio: 13.0
+invalid count: 0
+(2, 0)	MolWt	direction-0	success ratio: 9.0
+(2, 0.2)	MolWt	direction-0	success ratio: 20.0
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+invalid count: 0
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+(2, 0.2)	MolWt	direction-1	success ratio: 16.0
+(3, 0)	MolWt	direction-1	success ratio: 3.0
+(3, 0.2)	MolWt	direction-1	success ratio: 13.0
+(4, 0)	MolWt	direction-1	success ratio: 2.0
+(4, 0.2)	MolWt	direction-1	success ratio: 12.0
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+(5, 0.2)	MolWt	direction-1	success ratio: 10.0
+invalid count: 0
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+(2, 0.2)	MolWt	direction-2	success ratio: 45.0
+(3, 0)	MolWt	direction-2	success ratio: 11.0
+(3, 0.2)	MolWt	direction-2	success ratio: 16.0
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+invalid count: 0
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+invalid count: 0
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+invalid count: 0
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+invalid count: 0
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+invalid count: 0
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+(5, 0.2)	qed	direction-9	success ratio: 7.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 61.0, ('tanimoto', 0, 3, 0.2): 59.0, ('tanimoto', 0, 4, 0.2): 52.0, ('tanimoto', 0, 5, 0.2): 43.0, ('tanimoto', 0, 2, 0): 35.0, ('tanimoto', 0, 3, 0): 33.0, ('tanimoto', 0, 4, 0): 26.0, ('tanimoto', 0, 5, 0): 17.0, ('tanimoto', 1, 2, 0.2): 64.0, ('tanimoto', 1, 3, 0.2): 61.0, ('tanimoto', 1, 4, 0.2): 52.0, ('tanimoto', 1, 5, 0.2): 41.0, ('tanimoto', 1, 2, 0): 41.0, ('tanimoto', 1, 3, 0): 38.0, ('tanimoto', 1, 4, 0): 29.0, ('tanimoto', 1, 5, 0): 18.0, ('tanimoto', 2, 2, 0): 57.0, ('tanimoto', 2, 2, 0.2): 63.0, ('tanimoto', 2, 3, 0): 28.0, ('tanimoto', 2, 3, 0.2): 34.0, ('tanimoto', 2, 4, 0.2): 19.0, ('tanimoto', 2, 5, 0.2): 7.0, ('tanimoto', 2, 4, 0): 14.0, ('tanimoto', 2, 5, 0): 2.0, ('tanimoto', 3, 2, 0): 55.0, ('tanimoto', 3, 2, 0.2): 65.0, ('tanimoto', 3, 3, 0): 34.0, ('tanimoto', 3, 3, 0.2): 44.0, ('tanimoto', 3, 4, 0): 18.0, ('tanimoto', 3, 4, 0.2): 28.0, ('tanimoto', 3, 5, 0.2): 14.0, ('tanimoto', 3, 5, 0): 4.0, ('tanimoto', 4, 2, 0): 61.0, ('tanimoto', 4, 2, 0.2): 62.0, ('tanimoto', 4, 3, 0): 15.0, ('tanimoto', 4, 3, 0.2): 16.0, ('tanimoto', 4, 4, 0): 6.0, ('tanimoto', 4, 4, 0.2): 7.0, ('tanimoto', 4, 5, 0.2): 3.0, ('tanimoto', 4, 5, 0): 2.0, ('tanimoto', 5, 2, 0.2): 16.0, ('tanimoto', 5, 3, 0.2): 16.0, ('tanimoto', 5, 4, 0.2): 16.0, ('tanimoto', 5, 5, 0.2): 16.0, ('tanimoto', 5, 2, 0): 0.0, ('tanimoto', 5, 3, 0): 0.0, ('tanimoto', 5, 4, 0): 0.0, ('tanimoto', 5, 5, 0): 0.0, ('tanimoto', 6, 2, 0.2): 14.0, ('tanimoto', 6, 3, 0.2): 14.0, ('tanimoto', 6, 4, 0.2): 14.0, ('tanimoto', 6, 5, 0.2): 14.0, ('tanimoto', 6, 2, 0): 0.0, ('tanimoto', 6, 3, 0): 0.0, ('tanimoto', 6, 4, 0): 0.0, ('tanimoto', 6, 5, 0): 0.0, ('tanimoto', 7, 2, 0): 49.0, ('tanimoto', 7, 2, 0.2): 74.0, ('tanimoto', 7, 3, 0): 42.0, ('tanimoto', 7, 3, 0.2): 67.0, ('tanimoto', 7, 4, 0): 30.0, ('tanimoto', 7, 4, 0.2): 55.0, ('tanimoto', 7, 5, 0): 18.0, ('tanimoto', 7, 5, 0.2): 43.0, ('tanimoto', 8, 2, 0): 34.0, ('tanimoto', 8, 2, 0.2): 61.0, ('tanimoto', 8, 3, 0): 30.0, ('tanimoto', 8, 3, 0.2): 57.0, ('tanimoto', 8, 4, 0): 27.0, ('tanimoto', 8, 4, 0.2): 54.0, ('tanimoto', 8, 5, 0): 13.0, ('tanimoto', 8, 5, 0.2): 40.0, ('tanimoto', 9, 2, 0.2): 55.0, ('tanimoto', 9, 3, 0.2): 54.0, ('tanimoto', 9, 4, 0.2): 50.0, ('tanimoto', 9, 5, 0.2): 40.0, ('tanimoto', 9, 2, 0): 26.0, ('tanimoto', 9, 3, 0): 25.0, ('tanimoto', 9, 4, 0): 21.0, ('tanimoto', 9, 5, 0): 11.0, ('MolLogP', 0, 2, 0): 9.0, ('MolLogP', 0, 2, 0.2): 19.0, ('MolLogP', 0, 3, 0): 7.0, ('MolLogP', 0, 3, 0.2): 17.0, ('MolLogP', 0, 4, 0.2): 12.0, ('MolLogP', 0, 5, 0.2): 10.0, ('MolLogP', 0, 4, 0): 2.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0): 8.0, ('MolLogP', 1, 2, 0.2): 20.0, ('MolLogP', 1, 3, 0): 5.0, ('MolLogP', 1, 3, 0.2): 17.0, ('MolLogP', 1, 4, 0): 3.0, ('MolLogP', 1, 4, 0.2): 15.0, ('MolLogP', 1, 5, 0.2): 13.0, ('MolLogP', 1, 5, 0): 1.0, ('MolLogP', 2, 2, 0): 41.0, ('MolLogP', 2, 2, 0.2): 45.0, ('MolLogP', 2, 3, 0): 12.0, ('MolLogP', 2, 3, 0.2): 16.0, ('MolLogP', 2, 4, 0.2): 4.0, ('MolLogP', 2, 5, 0.2): 3.0, ('MolLogP', 2, 4, 0): 1.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0): 35.0, ('MolLogP', 3, 2, 0.2): 43.0, ('MolLogP', 3, 3, 0.2): 22.0, ('MolLogP', 3, 4, 0.2): 12.0, ('MolLogP', 3, 5, 0.2): 8.0, ('MolLogP', 3, 3, 0): 14.0, ('MolLogP', 3, 4, 0): 4.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0): 52.0, ('MolLogP', 4, 2, 0.2): 53.0, ('MolLogP', 4, 3, 0): 7.0, ('MolLogP', 4, 3, 0.2): 8.0, ('MolLogP', 4, 4, 0): 2.0, ('MolLogP', 4, 4, 0.2): 3.0, ('MolLogP', 4, 5, 0): 1.0, ('MolLogP', 4, 5, 0.2): 2.0, ('MolLogP', 5, 2, 0.2): 4.0, ('MolLogP', 5, 3, 0.2): 4.0, ('MolLogP', 5, 4, 0.2): 4.0, ('MolLogP', 5, 5, 0.2): 4.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 2, 0.2): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 3, 0.2): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 4, 0.2): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0.2): 30.0, ('MolLogP', 7, 3, 0.2): 23.0, ('MolLogP', 7, 4, 0.2): 19.0, ('MolLogP', 7, 5, 0.2): 17.0, ('MolLogP', 7, 2, 0): 13.0, ('MolLogP', 7, 3, 0): 6.0, ('MolLogP', 7, 4, 0): 2.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0): 9.0, ('MolLogP', 8, 2, 0.2): 19.0, ('MolLogP', 8, 3, 0): 5.0, ('MolLogP', 8, 3, 0.2): 15.0, ('MolLogP', 8, 4, 0.2): 13.0, ('MolLogP', 8, 5, 0.2): 10.0, ('MolLogP', 8, 4, 0): 3.0, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 9, 2, 0.2): 17.0, ('MolLogP', 9, 3, 0.2): 16.0, ('MolLogP', 9, 4, 0.2): 15.0, ('MolLogP', 9, 5, 0.2): 12.0, ('MolLogP', 9, 2, 0): 6.0, ('MolLogP', 9, 3, 0): 5.0, ('MolLogP', 9, 4, 0): 4.0, ('MolLogP', 9, 5, 0): 1.0, ('TPSA', 0, 2, 0.2): 29.0, ('TPSA', 0, 3, 0.2): 27.0, ('TPSA', 0, 4, 0.2): 19.0, ('TPSA', 0, 5, 0.2): 12.0, ('TPSA', 0, 2, 0): 19.0, ('TPSA', 0, 3, 0): 17.0, ('TPSA', 0, 4, 0): 9.0, ('TPSA', 0, 5, 0): 2.0, ('TPSA', 1, 2, 0): 10.0, ('TPSA', 1, 2, 0.2): 25.0, ('TPSA', 1, 3, 0): 7.0, ('TPSA', 1, 3, 0.2): 22.0, ('TPSA', 1, 4, 0): 5.0, ('TPSA', 1, 4, 0.2): 20.0, ('TPSA', 1, 5, 0.2): 15.0, ('TPSA', 1, 5, 0): 0.0, ('TPSA', 2, 2, 0): 45.0, ('TPSA', 2, 2, 0.2): 46.0, ('TPSA', 2, 3, 0): 16.0, ('TPSA', 2, 3, 0.2): 17.0, ('TPSA', 2, 4, 0): 4.0, ('TPSA', 2, 4, 0.2): 4.0, ('TPSA', 2, 5, 0): 1.0, ('TPSA', 2, 5, 0.2): 1.0, ('TPSA', 3, 2, 0): 38.0, ('TPSA', 3, 2, 0.2): 42.0, ('TPSA', 3, 3, 0): 17.0, ('TPSA', 3, 3, 0.2): 21.0, ('TPSA', 3, 4, 0): 5.0, ('TPSA', 3, 4, 0.2): 9.0, ('TPSA', 3, 5, 0.2): 4.0, ('TPSA', 3, 5, 0): 0.0, ('TPSA', 4, 2, 0): 54.0, ('TPSA', 4, 2, 0.2): 54.0, ('TPSA', 4, 3, 0): 9.0, ('TPSA', 4, 3, 0.2): 9.0, ('TPSA', 4, 4, 0): 3.0, ('TPSA', 4, 4, 0.2): 3.0, ('TPSA', 4, 5, 0): 0.0, ('TPSA', 4, 5, 0.2): 0.0, ('TPSA', 5, 2, 0): 1.0, ('TPSA', 5, 2, 0.2): 5.0, ('TPSA', 5, 3, 0): 1.0, ('TPSA', 5, 3, 0.2): 5.0, ('TPSA', 5, 4, 0): 1.0, ('TPSA', 5, 4, 0.2): 5.0, ('TPSA', 5, 5, 0): 1.0, ('TPSA', 5, 5, 0.2): 5.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 2, 0.2): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 3, 0.2): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 4, 0.2): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 6, 5, 0.2): 0.0, ('TPSA', 7, 2, 0): 24.0, ('TPSA', 7, 2, 0.2): 34.0, ('TPSA', 7, 3, 0): 17.0, ('TPSA', 7, 3, 0.2): 27.0, ('TPSA', 7, 4, 0): 9.0, ('TPSA', 7, 4, 0.2): 19.0, ('TPSA', 7, 5, 0): 4.0, ('TPSA', 7, 5, 0.2): 14.0, ('TPSA', 8, 2, 0.2): 24.0, ('TPSA', 8, 3, 0.2): 20.0, ('TPSA', 8, 4, 0.2): 17.0, ('TPSA', 8, 5, 0.2): 13.0, ('TPSA', 8, 2, 0): 15.0, ('TPSA', 8, 3, 0): 11.0, ('TPSA', 8, 4, 0): 8.0, ('TPSA', 8, 5, 0): 4.0, ('TPSA', 9, 2, 0.2): 13.0, ('TPSA', 9, 3, 0.2): 12.0, ('TPSA', 9, 4, 0.2): 10.0, ('TPSA', 9, 5, 0.2): 8.0, ('TPSA', 9, 2, 0): 6.0, ('TPSA', 9, 3, 0): 5.0, ('TPSA', 9, 4, 0): 3.0, ('TPSA', 9, 5, 0): 1.0, ('HeavyAtomCount', 0, 2, 0.2): 23.0, ('HeavyAtomCount', 0, 3, 0.2): 21.0, ('HeavyAtomCount', 0, 4, 0.2): 15.0, ('HeavyAtomCount', 0, 5, 0.2): 11.0, ('HeavyAtomCount', 0, 2, 0): 14.0, ('HeavyAtomCount', 0, 3, 0): 12.0, ('HeavyAtomCount', 0, 4, 0): 6.0, ('HeavyAtomCount', 0, 5, 0): 2.0, ('HeavyAtomCount', 1, 2, 0): 9.0, ('HeavyAtomCount', 1, 2, 0.2): 16.0, ('HeavyAtomCount', 1, 3, 0): 6.0, ('HeavyAtomCount', 1, 3, 0.2): 13.0, ('HeavyAtomCount', 1, 4, 0): 5.0, ('HeavyAtomCount', 1, 4, 0.2): 12.0, ('HeavyAtomCount', 1, 5, 0): 1.0, ('HeavyAtomCount', 1, 5, 0.2): 8.0, ('HeavyAtomCount', 2, 2, 0): 47.0, ('HeavyAtomCount', 2, 2, 0.2): 50.0, ('HeavyAtomCount', 2, 3, 0): 18.0, ('HeavyAtomCount', 2, 3, 0.2): 21.0, ('HeavyAtomCount', 2, 4, 0): 6.0, ('HeavyAtomCount', 2, 4, 0.2): 8.0, ('HeavyAtomCount', 2, 5, 0.2): 2.0, ('HeavyAtomCount', 2, 5, 0): 0.0, ('HeavyAtomCount', 3, 2, 0): 41.0, ('HeavyAtomCount', 3, 2, 0.2): 44.0, ('HeavyAtomCount', 3, 3, 0): 20.0, ('HeavyAtomCount', 3, 3, 0.2): 23.0, ('HeavyAtomCount', 3, 4, 0.2): 8.0, ('HeavyAtomCount', 3, 5, 0.2): 6.0, ('HeavyAtomCount', 3, 4, 0): 5.0, ('HeavyAtomCount', 3, 5, 0): 3.0, ('HeavyAtomCount', 4, 2, 0): 47.0, ('HeavyAtomCount', 4, 2, 0.2): 49.0, ('HeavyAtomCount', 4, 3, 0.2): 4.0, ('HeavyAtomCount', 4, 4, 0.2): 2.0, ('HeavyAtomCount', 4, 5, 0.2): 2.0, ('HeavyAtomCount', 4, 3, 0): 2.0, ('HeavyAtomCount', 4, 4, 0): 0.0, ('HeavyAtomCount', 4, 5, 0): 0.0, ('HeavyAtomCount', 5, 2, 0.2): 4.0, ('HeavyAtomCount', 5, 3, 0.2): 4.0, ('HeavyAtomCount', 5, 4, 0.2): 4.0, ('HeavyAtomCount', 5, 5, 0.2): 4.0, ('HeavyAtomCount', 5, 2, 0): 0.0, ('HeavyAtomCount', 5, 3, 0): 0.0, ('HeavyAtomCount', 5, 4, 0): 0.0, ('HeavyAtomCount', 5, 5, 0): 0.0, ('HeavyAtomCount', 6, 2, 0.2): 6.0, ('HeavyAtomCount', 6, 3, 0.2): 6.0, ('HeavyAtomCount', 6, 4, 0.2): 6.0, ('HeavyAtomCount', 6, 5, 0.2): 6.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0): 16.0, ('HeavyAtomCount', 7, 2, 0.2): 25.0, ('HeavyAtomCount', 7, 3, 0): 9.0, ('HeavyAtomCount', 7, 3, 0.2): 18.0, ('HeavyAtomCount', 7, 4, 0): 5.0, ('HeavyAtomCount', 7, 4, 0.2): 14.0, ('HeavyAtomCount', 7, 5, 0.2): 9.0, ('HeavyAtomCount', 7, 5, 0): 0.0, ('HeavyAtomCount', 8, 2, 0): 10.0, ('HeavyAtomCount', 8, 2, 0.2): 21.0, ('HeavyAtomCount', 8, 3, 0): 6.0, ('HeavyAtomCount', 8, 3, 0.2): 17.0, ('HeavyAtomCount', 8, 4, 0.2): 16.0, ('HeavyAtomCount', 8, 5, 0.2): 12.0, ('HeavyAtomCount', 8, 4, 0): 5.0, ('HeavyAtomCount', 8, 5, 0): 1.0, ('HeavyAtomCount', 9, 2, 0.2): 20.0, ('HeavyAtomCount', 9, 3, 0.2): 19.0, ('HeavyAtomCount', 9, 4, 0.2): 19.0, ('HeavyAtomCount', 9, 5, 0.2): 13.0, ('HeavyAtomCount', 9, 2, 0): 10.0, ('HeavyAtomCount', 9, 3, 0): 9.0, ('HeavyAtomCount', 9, 4, 0): 9.0, ('HeavyAtomCount', 9, 5, 0): 3.0, ('MolWt', 0, 2, 0.2): 20.0, ('MolWt', 0, 3, 0.2): 18.0, ('MolWt', 0, 4, 0.2): 13.0, ('MolWt', 0, 5, 0.2): 12.0, ('MolWt', 0, 2, 0): 9.0, ('MolWt', 0, 3, 0): 7.0, ('MolWt', 0, 4, 0): 2.0, ('MolWt', 0, 5, 0): 1.0, ('MolWt', 1, 2, 0.2): 16.0, ('MolWt', 1, 3, 0.2): 13.0, ('MolWt', 1, 4, 0.2): 12.0, ('MolWt', 1, 5, 0.2): 10.0, ('MolWt', 1, 2, 0): 6.0, ('MolWt', 1, 3, 0): 3.0, ('MolWt', 1, 4, 0): 2.0, ('MolWt', 1, 5, 0): 0.0, ('MolWt', 2, 2, 0): 40.0, ('MolWt', 2, 2, 0.2): 45.0, ('MolWt', 2, 3, 0): 11.0, ('MolWt', 2, 3, 0.2): 16.0, ('MolWt', 2, 4, 0.2): 6.0, ('MolWt', 2, 5, 0.2): 4.0, ('MolWt', 2, 4, 0): 2.0, ('MolWt', 2, 5, 0): 0.0, ('MolWt', 3, 2, 0): 36.0, ('MolWt', 3, 2, 0.2): 42.0, ('MolWt', 3, 3, 0): 15.0, ('MolWt', 3, 3, 0.2): 21.0, ('MolWt', 3, 4, 0.2): 8.0, ('MolWt', 3, 5, 0.2): 6.0, ('MolWt', 3, 4, 0): 2.0, ('MolWt', 3, 5, 0): 0.0, ('MolWt', 4, 2, 0): 49.0, ('MolWt', 4, 2, 0.2): 51.0, ('MolWt', 4, 3, 0): 4.0, ('MolWt', 4, 3, 0.2): 6.0, ('MolWt', 4, 4, 0.2): 3.0, ('MolWt', 4, 5, 0.2): 2.0, ('MolWt', 4, 4, 0): 1.0, ('MolWt', 4, 5, 0): 0.0, ('MolWt', 5, 2, 0.2): 5.0, ('MolWt', 5, 3, 0.2): 5.0, ('MolWt', 5, 4, 0.2): 5.0, ('MolWt', 5, 5, 0.2): 5.0, ('MolWt', 5, 2, 0): 0.0, ('MolWt', 5, 3, 0): 0.0, ('MolWt', 5, 4, 0): 0.0, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 6, 2, 0.2): 5.0, ('MolWt', 6, 3, 0.2): 5.0, ('MolWt', 6, 4, 0.2): 5.0, ('MolWt', 6, 5, 0.2): 5.0, ('MolWt', 6, 2, 0): 0.0, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 7, 2, 0): 13.0, ('MolWt', 7, 2, 0.2): 30.0, ('MolWt', 7, 3, 0): 6.0, ('MolWt', 7, 3, 0.2): 23.0, ('MolWt', 7, 4, 0): 4.0, ('MolWt', 7, 4, 0.2): 21.0, ('MolWt', 7, 5, 0): 1.0, ('MolWt', 7, 5, 0.2): 18.0, ('MolWt', 8, 2, 0.2): 20.0, ('MolWt', 8, 3, 0.2): 16.0, ('MolWt', 8, 4, 0.2): 14.0, ('MolWt', 8, 5, 0.2): 9.0, ('MolWt', 8, 2, 0): 12.0, ('MolWt', 8, 3, 0): 8.0, ('MolWt', 8, 4, 0): 6.0, ('MolWt', 8, 5, 0): 1.0, ('MolWt', 9, 2, 0): 7.0, ('MolWt', 9, 2, 0.2): 15.0, ('MolWt', 9, 3, 0): 6.0, ('MolWt', 9, 3, 0.2): 14.0, ('MolWt', 9, 4, 0): 6.0, ('MolWt', 9, 4, 0.2): 14.0, ('MolWt', 9, 5, 0.2): 8.0, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0.2): 20.0, ('qed', 0, 3, 0.2): 18.0, ('qed', 0, 4, 0.2): 12.0, ('qed', 0, 5, 0.2): 9.0, ('qed', 0, 2, 0): 12.0, ('qed', 0, 3, 0): 10.0, ('qed', 0, 4, 0): 4.0, ('qed', 0, 5, 0): 1.0, ('qed', 1, 2, 0): 11.0, ('qed', 1, 2, 0.2): 25.0, ('qed', 1, 3, 0): 8.0, ('qed', 1, 3, 0.2): 22.0, ('qed', 1, 4, 0): 4.0, ('qed', 1, 4, 0.2): 18.0, ('qed', 1, 5, 0): 2.0, ('qed', 1, 5, 0.2): 16.0, ('qed', 2, 2, 0): 36.0, ('qed', 2, 2, 0.2): 42.0, ('qed', 2, 3, 0): 7.0, ('qed', 2, 3, 0.2): 13.0, ('qed', 2, 4, 0.2): 6.0, ('qed', 2, 5, 0.2): 5.0, ('qed', 2, 4, 0): 1.0, ('qed', 2, 5, 0): 0.0, ('qed', 3, 2, 0): 33.0, ('qed', 3, 2, 0.2): 37.0, ('qed', 3, 3, 0): 12.0, ('qed', 3, 3, 0.2): 16.0, ('qed', 3, 4, 0.2): 6.0, ('qed', 3, 5, 0.2): 4.0, ('qed', 3, 4, 0): 2.0, ('qed', 3, 5, 0): 0.0, ('qed', 4, 2, 0): 49.0, ('qed', 4, 2, 0.2): 50.0, ('qed', 4, 3, 0): 4.0, ('qed', 4, 3, 0.2): 5.0, ('qed', 4, 4, 0): 3.0, ('qed', 4, 4, 0.2): 4.0, ('qed', 4, 5, 0.2): 1.0, ('qed', 4, 5, 0): 0.0, ('qed', 5, 2, 0): 0.0, ('qed', 5, 2, 0.2): 0.0, ('qed', 5, 3, 0): 0.0, ('qed', 5, 3, 0.2): 0.0, ('qed', 5, 4, 0): 0.0, ('qed', 5, 4, 0.2): 0.0, ('qed', 5, 5, 0): 0.0, ('qed', 5, 5, 0.2): 0.0, ('qed', 6, 2, 0.2): 1.0, ('qed', 6, 3, 0.2): 1.0, ('qed', 6, 4, 0.2): 1.0, ('qed', 6, 5, 0.2): 1.0, ('qed', 6, 2, 0): 0.0, ('qed', 6, 3, 0): 0.0, ('qed', 6, 4, 0): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 7, 2, 0): 16.0, ('qed', 7, 2, 0.2): 30.0, ('qed', 7, 3, 0): 9.0, ('qed', 7, 3, 0.2): 23.0, ('qed', 7, 4, 0): 5.0, ('qed', 7, 4, 0.2): 19.0, ('qed', 7, 5, 0.2): 17.0, ('qed', 7, 5, 0): 3.0, ('qed', 8, 2, 0): 8.0, ('qed', 8, 2, 0.2): 19.0, ('qed', 8, 3, 0): 4.0, ('qed', 8, 3, 0.2): 15.0, ('qed', 8, 4, 0.2): 14.0, ('qed', 8, 5, 0.2): 12.0, ('qed', 8, 4, 0): 3.0, ('qed', 8, 5, 0): 1.0, ('qed', 9, 2, 0.2): 14.0, ('qed', 9, 3, 0.2): 13.0, ('qed', 9, 4, 0.2): 10.0, ('qed', 9, 5, 0.2): 7.0, ('qed', 9, 2, 0): 7.0, ('qed', 9, 3, 0): 6.0, ('qed', 9, 4, 0): 3.0, ('qed', 9, 5, 0): 0.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 61.0 & 52.0 & 54.0 & 47.0 & 49.0 & 49.0\\
+result 2 0.20 & 74.0 & 53.0 & 54.0 & 50.0 & 51.0 & 50.0\\
+result 3 0.00 & 42.0 & 14.0 & 17.0 & 20.0 & 15.0 & 12.0\\
+result 3 0.20 & 67.0 & 23.0 & 27.0 & 23.0 & 23.0 & 23.0\\
+result 4 0.00 & 30.0 & 4.0 & 9.0 & 9.0 & 6.0 & 5.0\\
+result 4 0.20 & 55.0 & 19.0 & 20.0 & 19.0 & 21.0 & 19.0\\
+result 5 0.00 & 18.0 & 1.0 & 4.0 & 3.0 & 1.0 & 3.0\\
+result 5 0.20 & 43.0 & 17.0 & 15.0 & 13.0 & 18.0 & 17.0\\
+end
+Fri Aug 26 11:15:41 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b32c5064c723dca6ca12b62009bf19a821f8ff1e7f5d641fb03ce9af11e7acc5
+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..c280644a65a316c5a217200c7ac902cb88aba6ef
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
+data_idx,step_idx,smiles
+0,0,CCCCCCCCCCCCCCCCCOc1cc(F)c(OCCCCN(CC)CCCCCCCC(=O)O)c(F)c1
+0,1,CCN(CCCCCCC(=O)O)CCCCNC(=O)C(O)(c1ccccc1F)C1CC1
+0,2,CCN(CCCCCCC(=O)O)CCCCNC(=O)c1ccc2nc(Cl)ccc2c1O
+0,3,CCN(CCCCCCCOc1c(F)c(F)c(F)c(F)c1F)CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O
+0,4,CCN(CCCCCCOc1c(F)c(F)cc(F)c1F)CCCCCC(=O)NCC(O)c1cccc(Cl)c1
+0,5,CCN(CCCCCCOc1c(F)c(F)cc(F)c1F)CCCCCC(=O)NCC(O)c1cccc(Cl)c1
+0,6,CCN(CCCCCCNC(=O)C(O)CC(O)CO)CCCCCCOc1c(F)c(F)cc(F)c1F
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+68,18,CCC(CC)c1cc2cc(OC)ccc2n1CCNC(=O)c1ccc(OCc2c[nH]c(N)n2)cc1Cl
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+69,4,CC(C)NCCCNC(=S)Nc1ccccc1
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+69,8,CC(C)NCCNC(=O)C=Cc1ccccc1
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+69,10,CC(C)NCCNC(=O)C=Cc1ccccc1
+69,11,CC(C)NCCNC(=O)C=Cc1ccc(Cl)cc1
+69,12,CCN(CC)CCNC(=O)Cn1nc(-c2ccccc2)oc1=O
+69,13,CCN(CC)CCNC(=O)Cn1nc(-c2ccccc2)oc1=O
+69,14,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,15,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,16,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,17,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,18,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,19,CCN(CC)CCNc1c(NCc2ccccc2)c(=O)c1=O
+69,20,CCN(CC)c1ccc(NC(=O)Cn2nc(-c3ccccc3)oc2=O)cc1
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+70,1,CNCCOC(O)P(=O)(O)O
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+70,4,CNCC(O)CO
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+72,9,O=C(COc1ccccc1)N1CCOCC1
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+73,3,CCCN(CCC)CC(O)C(F)(F)F
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+75,19,CNC(=O)Nc1nn[nH]n1
+75,20,CNC(=O)Nc1ccnc2c(F)cccc12
+76,0,CCN(CC)CCCCCC(=O)O
+76,1,CCN(CC)CCCCCC(=O)O
+76,2,CCN(CC)CCCCCC(=O)O
+76,3,CCN(CC)CCCCCC(=O)O
+76,4,CCN(CC)CCCCC(C)=O
+76,5,CCN(CC)CCCCC(C)=O
+76,6,CCN(CC)CCCCC(C)=O
+76,7,CCN(CC)CCCCC(C)=O
+76,8,CCN(CC)CCCCC(C)=O
+76,9,CCN(CC)CCCCC(=O)O
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+76,12,C=CC=CC(C)CCC
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+76,14,C=CC=CC(C)CCC
+76,15,C=CC(=C)CCCC1(C)CO1
+76,16,C=CC(=C)CCCC1(C)CO1
+76,17,C=CC(=C)CCCC1(C)CO1
+76,18,C=CC(=C)CCCC1(C)CO1
+76,19,C=CC(=CCCc1ccccc1)c1ccccc1
+76,20,C=CCn1cc(CCc2ccccc2)nn1
+77,0,O=C(CCCCc1ccccc1)NC(CCl)C(=O)O
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+77,9,O=C(CCCOc1ccccc1)N1CCN(c2ccccn2)CC1
+77,10,O=C(CCCOc1ccccc1)N1CCN(c2ccccn2)CC1
+77,11,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,12,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccn2)CC1
+77,13,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccn2)CC1
+77,14,O=C(CCN1CCCCC1)NN=Cc1ccco1
+77,15,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+77,16,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+77,17,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+77,18,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
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+77,20,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
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+78,20,CC(C)(C)c1noc(Nc2ccc(F)cc2)n1
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+79,2,CC(C)(C)NCCC(=O)O
+79,3,CC(C)(C)NCCC(=O)O
+79,4,CC(C)=CCCC(C)C
+79,5,CC(C)=CCCC(C)C
+79,6,CC(C)=CCCC(C)C
+79,7,CC(C)=CCCC(C)C
+79,8,CC(C)=CCCC(C)C
+79,9,CCN(CC)CCCC(C)O
+79,10,CCN(CC)CCCC(C)O
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+79,12,CCOC(=O)Cc1nnc(-c2ccccc2)s1
+79,13,CCOC(=O)C(Cc1ccccc1)NCc1ccccn1
+79,14,CCOC(=O)C(Cc1ccccc1)NCc1ccccn1
+79,15,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+79,16,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
+79,17,CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12
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+80,4,O=C(O)C=CC(=O)c1ccccc1
+80,5,O=C(O)C=CC(=O)NCc1ccccc1
+80,6,O=C(O)C=CC(=O)NCc1ccccc1
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+80,15,O=C(NCc1cccs1)C(=O)NCC1CCCO1
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+80,18,O=C(NCc1cccnc1)C(=O)NCc1ccccc1Br
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+82,1,C=CCc1ccccc1
+82,2,C=CCc1ccccc1OCC
+82,3,Clc1ccccc1CNCc1cccs1
+82,4,Clc1ccccc1CNCc1cccs1
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+83,9,CC(C)CCN=C(S)N1CCOCC1
+83,10,CC(C)CCN=C(S)N1CCOCC1
+83,11,CC(C)CN=C(S)NCc1ccccn1
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+85,3,COC(=O)Cc1coc2c(Cl)cc(Cl)cc12
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+85,5,COC(=O)Cc1coc2c(Cl)cc(Cl)cc12
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+85,7,COC(=O)Cc1coc2cc(O)cc(O)c12
+85,8,COC(=O)Cc1[nH]c2cc(OC)c(OC)cc2c1Br
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+85,14,COC1CCOC(COc2ccc3ccccc3n2)C1O
+85,15,COC1CCOC(c2c[nH]c3ncc(Br)cc23)C1OC(C)=O
+85,16,COc1nc2ccc(Br)cc2cc1C(O)c1cn(C)c2ccccc12
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+85,20,COc1nc2ccccc2cc1C1CN(C(=O)Oc2ccc(Cl)cc2)CC1CO
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+86,2,CCN(CC)CC(=O)c1ccccc1
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+86,16,CCN1CCC(C(=O)O)=CC1c1ccccc1
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+86,18,CCN1CC=C(C(=O)N2CCCC(C)C2)CC1
+86,19,CCN1CC=C(C(=O)N2CCCC(C)C2)CC1
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+87,0,CCN(CC)CCCC(C)N
+87,1,CCN(CC)CCCC(C)N
+87,2,CCN(CC)CCCC(C)N
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+87,4,CCN(CC)CCCC(N)C(=O)O
+87,5,CCN(CC)CCCNC(=O)C(C)C
+87,6,CCN(CC)CCCNC(=O)C(C)C
+87,7,CCN(CC)CCCN=C(N)N
+87,8,CCN(CC)CCCN=C(N)N
+87,9,CCN(CC)CCCN=C(N)N
+87,10,C=CCNC(=O)CC(N)Cc1ccccc1
+87,11,C=CCNC(=O)CC(N)Cc1ccccc1
+87,12,C=CCNC(=S)NN=CCC(C)C
+87,13,C=CCNC(=S)NN=CCC(=O)O
+87,14,C=CCNC(=S)NN=CC=Cc1ccccc1
+87,15,C=CCNC(=S)NN=CC=Cc1ccccc1
+87,16,C=CCNC(=S)NN=CC=Cc1ccccc1
+87,17,C=CCNC(=S)NN=CC=Cc1ccccc1
+87,18,C=CCN(CC=C)C(c1ccccc1)(c1ccccc1)c1ccccc1
+87,19,C=CCN(CC=C)C(c1ccccc1)(c1ccccc1)c1ccccc1
+87,20,C=CCN(CC=C)C(c1ccccc1)(c1ccccc1)c1ccccc1
+88,0,CCN(CC)CCCCC(=O)NNC(=O)C(C)(C)C
+88,1,CCN(CC)CCCC(C)NC(=O)C(c1ccccc1)c1ccccc1
+88,2,CCN(CC)CCCC(C)NC(=O)C(c1ccccc1)c1ccccc1
+88,3,CCN(CC)CCCC(C)NC(=O)C(c1ccccc1)c1ccccc1
+88,4,CCN(CC)CCCC(C)NC(=O)C(c1ccccc1)c1ccccc1
+88,5,C=CCN(CCCC)C(=O)C(Cc1ccccc1)NC(=O)C(C)(C)S
+88,6,C=CCNC(=O)CCC(=O)NN=Cc1ccccc1O
+88,7,C=CCNC(=O)CCC(=O)NN=Cc1ccccc1O
+88,8,C=CCNC(=O)CCC(=O)NN=Cc1ccccc1O
+88,9,C=CCNC(=O)CCC(=O)NN=Cc1ccccc1OC
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+88,12,C=CCNC(=O)C(Cc1ccccc1)NC(=O)C1CC(O)CN1C(=O)CC(C)C
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+88,15,C=CCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1CCCN1C(=O)CC(C)(C)C
+88,16,C=CCN(CC(=O)NCc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccc2nsnc12
+88,17,C=CCN(CC(=O)NCc1ccc(C(=O)O)cc1)C1CCC2(c3cccc(Cl)c3)CC2C1
+88,18,COc1ccc(C2NC(C(=O)O)C3(CCCCNC3=O)C2C(=O)NCc2ccccc2OC)cc1
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+88,20,COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC)c(OC)c1
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+89,1,O=C(NCCC(F)(F)F)C(F)(F)F
+89,2,O=C(NCC(F)(F)F)C(c1ccccc1)c1ccccc1
+89,3,O=C(NCC(F)(F)F)C(c1ccccc1)c1ccccc1
+89,4,O=C(NCC(F)(F)F)C(c1ccccc1)c1ccccc1
+89,5,O=C(NCC(F)(F)F)C(c1ccccc1)c1ccccc1
+89,6,O=C(NCC(F)(F)F)C(c1ccccc1)c1ccccc1
+89,7,O=C(NCC(F)(F)F)c1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]
+89,8,O=C(NCC(F)(F)F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1[N+](=O)[O-]
+89,9,O=C(NCC(F)(F)F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1[N+](=O)[O-]
+89,10,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,11,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,12,O=C(NCC(F)(F)F)Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,13,O=C(NCC1(c2ccccc2)CCC1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+89,14,O=C(Nc1c(F)cccc1F)NC(Cc1ccccc1)C(=O)O
+89,15,O=C(Nc1c(F)cccc1F)NC(Cc1ccccc1)C(=O)O
+89,16,O=C(Nc1ccc(F)cc1)NC(Cc1ccccc1)C(=O)O
+89,17,O=C1NCCN1CC(O)c1ccc(F)cc1
+89,18,O=C1NCCN1CC(O)c1ccc(F)cc1
+89,19,O=C1NCCN1CC(O)c1ccc(F)cc1
+89,20,O=C1NCCN1CC(O)c1ccc(F)cc1
+90,0,CCN(CC)C(=O)C(S)c1ccccc1
+90,1,CCNC(=O)C(C)Oc1ccccc1
+90,2,CCOC(=O)C(=C(C)O)c1ccccc1
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+90,5,COc1cc(C(=O)O)ccc1O
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+90,7,COc1cccc(OC(=O)C(C)C)c1
+90,8,COc1cccc(OC(=O)C(C)C)c1
+90,9,COc1cccc(OC(=O)C(C)O)c1
+90,10,COc1cccc(NC(=O)C(C)O)c1
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+90,20,COc1ccc(N2C(=O)CCC2(C#N)OC)cc1
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+91,1,N=C(N)CCCC(O)C(O)C(O)CO
+91,2,N=C(N)CCCC(O)C(O)C(O)CO
+91,3,N=C(N)CCCC(O)C(O)C(O)CO
+91,4,N=C(CCCO)NOC(=O)C1CCC1
+91,5,N=C(CCCO)NOC(=O)C1CCC1
+91,6,N=C(CCCO)NC1(C(=O)O)CCC1
+91,7,N=C(CCCO)NC1(C(=O)O)CCC1
+91,8,N=C(CCC(=O)O)NC(CO)C(=O)O
+91,9,N=C(CCC(=O)O)NC(CO)C(=O)O
+91,10,N=C(CCC(O)(C(F)(F)F)C(F)(F)F)NO
+91,11,N=C(CCC(O)(C(F)(F)F)C(F)(F)F)NOC(=O)C1CCC1
+91,12,N=C(CCSC(=O)c1ccc(F)cc1)NCc1ccco1
+91,13,N=C(CCSC(=S)N(Cc1ccccn1)Cc1ccco1)Nc1ccc(F)cc1
+91,14,N=C(CCSc1nc(O)cc(C(F)(F)F)n1)NO
+91,15,N=C(CCSc1nc(O)cc(C(F)(F)F)n1)NO
+91,16,N=C(CCSc1nc(O)c2cccnc2n1)NOC(=O)c1ccc(F)cc1
+91,17,N=C(COCc1nc(O)c2ccccc2n1)NOC(=O)C1CCC1
+91,18,N=C(COc1ccc(C(F)(F)F)cc1OCc1ccc2ccccc2n1)N(C1CCC1)C1CCOCC1
+91,19,N=C(COc1ccc(C(F)(F)F)cc1OCc1ccc2ccccc2n1)N(C1CCC1)C1CCOCC1
+91,20,N=C(COc1ccc(F)c(C(F)(F)F)c1)NCC(O)COc1cccc2ccccc12
+92,0,CCC(C)(CC)NC(=O)Cc1nnc(N)s1
+92,1,CCC(C)(CC)NC(=O)c1nnc(NC(C)=O)s1
+92,2,CCC(C)(CC)NC(=O)c1nnc(NC(C)=O)s1
+92,3,CCC(C)CNC(=O)Cc1nnc(C)s1
+92,4,CCC(C)CNC(=O)Cc1nnc(C)s1
+92,5,CCC(C)CNC(=O)Cc1nnc(-c2ccccc2)s1
+92,6,CCC(C)CNC(=O)Cc1nnc(N)s1
+92,7,CCC(C)CNC(=O)c1nnc(-c2ccccc2)s1
+92,8,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,9,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,10,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,11,CCC(C)CNC(=O)c1ccnc(-c2ccccc2C)n1
+92,12,CCC(C)CNC(=O)c1ccnc(-c2ccccc2C)n1
+92,13,CCC(C)Cn1c(C(c2ccccc2)c2ccccc2)n[nH]c1=S
+92,14,CCC(C)Cn1c(C(c2ccccc2)c2ccccc2)nn(-c2ccccc2)c1=O
+92,15,CCC(C)Cn1c(-c2cc(-c3ccccc3)[nH]n2)n[nH]c1=S
+92,16,CCC(CNC(=O)c1cccc(Cn2cncn2)c1)c1ccccc1
+92,17,CCC(CNC(=O)c1cccc(Cn2cncn2)c1)c1ccccc1
+92,18,CCC(CNc1ncnc2ccc(-c3cnc(C)s3)cc12)c1ccccc1
+92,19,CCC(Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S)NC(=O)C1CCCCC1
+92,20,CCC(Cn1c(-c2cc(-c3ccccc3)[nH]n2)n[nH]c1=S)NC(C)=O
+93,0,CCN(CC)CCCNC(C)=O
+93,1,S=C(NCCCn1ccnc1)NCc1ccccc1
+93,2,S=C(NCCCn1ccnc1)NCc1ccccc1
+93,3,S=C(NCCCn1ccnc1)NCc1ccccc1
+93,4,S=C(NCCCn1ccnc1)NCc1ccccc1
+93,5,S=C(NCCc1ccccn1)Nc1nncs1
+93,6,S=C(NCCc1ccccn1)Nc1nncs1
+93,7,S=C(NCCc1ccccn1)Nc1nncs1
+93,8,CCN(CCCn1cncn1)CC1(O)CCSCC1
+93,9,CCN(CCCn1cncn1)CC1(O)CCSCC1
+93,10,Cc1cccc(C)c1Nc1nc(N)nc(CN(C)C)n1
+93,11,Cc1cccc(C)c1Nc1nc(N)nc(CN(C)C)n1
+93,12,Cc1ccc(CN=C(N)NCc2ccccn2)cc1
+93,13,Cc1ccc(CN=C(N)NCc2ccccn2)cc1C
+93,14,Cc1ccc(Cn2nnc3c(N)nc(Cc4ccccc4)nc32)cc1
+93,15,Cc1ccc(Cn2nnc3c(NCc4ccccn4)ncnc32)cc1
+93,16,Cc1ccc(CN2c3ncc(C(C)C)nc3C(N)=NS2(=O)=O)cc1
+93,17,Cc1ccc(CN2c3ncc(C(C)C)nc3C(N)=NS2(=O)=O)cc1
+93,18,Cc1ccc(CN2c3ncc(C(C)C)nc3C(N)=NS2(=O)=O)cc1
+93,19,Clc1ccc(Nc2nc(Cn3cncn3)nc3ccccc23)cc1Cl
+93,20,c1ccc(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)nc1
+94,0,O=C(CCO)Nc1ccccc1
+94,1,O=C(CCO)Nc1ccccc1
+94,2,O=C(COCc1ccccc1)NC1CC1
+94,3,O=C(COCc1ccccc1)NC1CC1
+94,4,O=C(COCc1ccccc1)NC1CC1
+94,5,O=C(COCc1ccccc1)Nc1ccncc1
+94,6,O=C(COCc1ccccc1)Nc1ccncc1
+94,7,O=C(COCc1ccccc1)Nc1ccncc1
+94,8,O=C(COCc1ccccc1)N1CCOCC1
+94,9,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,10,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,11,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,12,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,13,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,14,O=C(CN1CCC2(CC1)OCCO2)c1ccc(F)cc1
+94,15,O=C(CN1CCC2(CC1)OCCO2)c1ccc(F)cc1
+94,16,O=C(CN1CCC2(CC1)OCCO2)c1ccc(F)cc1
+94,17,O=C(CN1CCC2(CC1)OCCO2)c1ccc(F)cc1
+94,18,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+94,19,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+94,20,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+95,0,NCCCCO
+95,1,NCCCCOC(=O)c1ccccn1
+95,2,NCCCC(=O)Nc1ccccn1
+95,3,NCCCC(=O)Nc1ccccn1
+95,4,NCCCNC(=O)c1ccccn1
+95,5,NCCCNC(=O)c1ccccn1
+95,6,NCCCNC(=O)c1ccccn1
+95,7,NCCCNC(=O)c1ccccn1
+95,8,NCCCNC(=O)c1ccccn1
+95,9,NCCCNC(=O)c1ccccn1
+95,10,NCCCNC(=O)c1ccccn1
+95,11,NCCCNC(=O)c1ccccn1
+95,12,NCCCNC(=O)c1ccccn1
+95,13,NCCCNC(=O)c1ccccn1
+95,14,NCCCNC(=O)c1ccccn1
+95,15,NCCCNC(=O)c1ccc(O)cn1
+95,16,NCCCNC(=O)c1ccc(O)cn1
+95,17,NCCCNC(=O)c1ccc(Oc2ccccc2)cn1
+95,18,NCCCNc1ncnc2c1cnn2-c1ccccc1
+95,19,NCCCn1cc2cccnc2n1
+95,20,NCCCn1cc2c(O)ncnc2n1
+96,0,CCOC(=O)C=Cc1nc2ccccc2n1Cc1ccccc1
+96,1,CCOC(=O)C=Cc1nc2ccccc2n1Cc1ccccc1
+96,2,CCOC(=O)C=Cc1nc2ccccc2n1Cc1ccccc1
+96,3,CCOC(=O)C=Cc1nc2ccccc2n1Cc1ccccc1
+96,4,CCOC(=O)C=Cc1nc2ccccc2n1Cc1ccccc1
+96,5,CCOC(=O)C=Cc1nc2ccccc2n1Cc1ccccc1
+96,6,CCOC(=O)C=Cc1cn(Cc2ccccc2)c2ccccc12
+96,7,CCOc1cc(C=NNC(=O)Cc2ccccc2)ccc1O
+96,8,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,9,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,10,CCOc1cc(C=NNC(=O)CN2CCOCC2)ccc1OCc1ccccc1
+96,11,CCOc1cc(C=NNC(=O)CN2CCOCC2)ccc1OCc1ccccc1
+96,12,CCOc1cc(C=NNC(=O)CN2CCOCC2)ccc1OCc1ccccc1
+96,13,CCOc1ccc(C=NNC(=O)CN2CCCc3ccccc32)cc1OC
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..253a37e845ce1056431ffbad66ec8b0ea0da970b
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_1.csv
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+80,19,O=C(O)C=Cc1ccc(C(=O)O)cc1
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+83,5,CC(C)CNC(=O)C1(c2cccnc2)CC1
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+85,3,O=C(CN1CCN(c2ccccn2)CC1)c1c[nH]c2ccccc12
+85,4,O=C(CSc1ncnc2c[nH]nc12)NC1CCCCCC1
+85,5,COC1(CNC(=O)c2ccc3ccccc3n2)CCCCCC1
+85,6,COC1(Cn2cc(C(=O)O)c3ccccc32)CCCCCC1
+85,7,COC1(Cn2cc(C(=O)O)c3ccccc32)CCCCCC1
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+85,9,COC(Cn1cc(C)c2cc(Cl)ccc21)OC
+85,10,COC(C=Cc1cc2ccccc2[nH]1)=C(C#N)C#N
+85,11,COC(c1c[nH]c2ccc(Br)cc12)c1cccc2cccnc12
+85,12,COC(c1[nH]c2ccccc2c1Cl)c1c[nH]c2ccc(Br)cc12
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+85,17,COC1CC2(CCC(=O)O2)OC(c2c[nH]c3ccc(Br)cc23)C1O
+85,18,COC1CC2(CCC(=O)O2)OC(c2c[nH]c3ccc(Br)cc23)C1O
+85,19,COC1CC2(OC(O)C(O)C2O)OC(c2c[nH]c3ccc(Br)cc23)C1O
+85,20,COC1C(O)C2CCC(O)C(O)C2OC1C1Cc2cc(O)c(O)cc2C2OC=CC2C1
+86,0,COc1ccccc1CNC(=O)C(C)C
+86,1,COc1ccccc1CNC(=O)C(C)C
+86,2,COc1ccccc1CNC(=O)C(C)C
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+86,4,COc1ccccc1CNC(=O)c1ccccn1
+86,5,COc1ccccc1CNC(=O)c1ccccn1
+86,6,COc1ccccc1Cn1ccnc1
+86,7,COc1ccccc1Cn1ccnc1C
+86,8,COc1ccccc1Cn1ccnc1C
+86,9,COc1ccccc1Cn1ccnc1C
+86,10,COc1ccccc1Cn1ccnc1C
+86,11,COc1ccccc1C=NNC(=O)c1ccncc1
+86,12,COc1ccccc1C=NNC(=O)c1ccncc1
+86,13,COc1ccccc1C=NNC(=O)c1ccncc1
+86,14,COc1ccccc1CSC(C)=O
+86,15,COc1ccccc1CSC(C)=O
+86,16,COc1ccccc1CSc1ccc(C)cc1
+86,17,COc1ccccc1CSc1ccc(C)cc1
+86,18,COc1cc2c(cc1C1CCN(C)CC1)CCC2
+86,19,COc1ccccc1C1CC(=O)Nc2ccccc21
+86,20,COc1ccccc1C1CC(=O)Nc2ccccc21
+87,0,CCNCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
+87,1,CCNCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
+87,2,CCNC(CCCNC(=N)N)C(=O)NC(C)C
+87,3,CCNC(=O)CCC(NC(C)=O)C(=O)O
+87,4,C=CCNC(=O)CCNC(C)=O
+87,5,C=CCNC(=O)CCNC(C)=O
+87,6,C=CCNC(=O)CC(N)Cc1ccccc1
+87,7,C=CCNC(=O)CC(N)Cc1ccccc1
+87,8,C=CCNC(=O)CC(N)Cc1ccccc1
+87,9,C=CCNC(=O)CC(N)Cc1ccccc1
+87,10,C=CCNC(=O)CC(N)Cc1ccccc1
+87,11,C=CCNC(=O)CC(N)Cc1ccccc1
+87,12,C=CCNC(=O)CC(N)Cc1ccccc1
+87,13,C=CCNC(=O)CC(N)Cc1ccccc1
+87,14,C=CCNC(=O)CC(N)Cc1ccccc1
+87,15,C=CCNC(=O)CC(O)c1ccccc1
+87,16,C=CCNC(=O)CC(O)c1ccccc1
+87,17,C=CCNC(=O)CC(O)c1ccccc1
+87,18,C=CCN(CC=C)CC(O)c1ccccc1
+87,19,C=CCN(CC=C)CC(O)c1ccccc1
+87,20,C=CCN(CC=C)CC(O)c1ccccc1
+88,0,O=C(CC(c1ccccc1)c1ccccc1)NCCC(=O)Nc1ccccn1
+88,1,O=C(CC(c1ccccc1)c1ccccc1)NCCC(=O)Nc1ccccn1
+88,2,O=C(CC(c1ccccc1)c1ccccc1)NCCC(=O)Nc1ccccn1
+88,3,COc1c(CCNC(=O)C(CC(C)C)NC(=O)c2ccccc2)c(OC)c2occc2c1OC
+88,4,COc1c(CCNC(=O)C(CC(C)C)NC(=O)c2ccccc2)c(OC)c2occc2c1OC
+88,5,COc1c(CCNC(=O)C(CC(C)C)NC(=O)c2ccccc2)c(OC)c2occc2c1OC
+88,6,COc1c(CCNC(=O)C(CC(C)C)NC(=O)c2ccccc2)c(OC)c2occc2c1OC
+88,7,COc1c(C)cccc1CNC(=O)CC(C)(C)NCC(=O)O
+88,8,COc1c(C)cccc1CNC(=O)CC(C)(C)CC(=O)O
+88,9,COc1c(C)cccc1CNC(=O)CC(C)(C)CC(=O)O
+88,10,COc1ccccc1CCNC(=O)C(C)CS
+88,11,COc1cc2ccc(=O)oc2cc1CCNC(=O)C(C)CS
+88,12,COc1ccccc1CCNC(=O)C(C)(C)Sc1c(C)ccc(Br)c1O
+88,13,COc1ccccc1CCNC(=O)C(C)(C)Sc1c(C)ccc(Br)c1O
+88,14,COc1ccccc1CCNC(=O)C(C)(C)Sc1cc(Br)ccc1OC
+88,15,COc1ccccc1CNC(=O)CC(C)(C)CC(=O)O
+88,16,COc1ccccc1CNC(=O)CC(C)(O)Cc1cc(Br)cc2c1OCOC2
+88,17,COc1ccccc1CNC(=O)CC(C)(O)Cc1cc(Br)cc2c1OCOC2
+88,18,COc1ccccc1C=CC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
+88,19,COc1cc(C(=O)C=Cc2c(OC)ccc3ccccc23)cc(OC)c1OC
+88,20,COc1cc2c(cc1C=CC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)Oc1cc(O)ccc1O2
+89,0,O=C(NCC(c1ccccc1)N1CCOCC1)Nc1ccccc1
+89,1,O=C(NCC(c1ccccc1)N1CCOCC1)Nc1ccccc1
+89,2,O=C(NCC(c1ccccc1)N1CCOCC1)Nc1ccccc1
+89,3,O=C(NCC(c1ccccc1)N1CCOCC1)Nc1ccccc1
+89,4,O=C(NCC(c1ccccc1)N1CCOCC1)Nc1ccccc1
+89,5,O=C(NCC1(c2ccccc2)CC1)Nc1ccccc1
+89,6,O=C(NCC1(c2ccccc2)CC1)Nc1ccccc1
+89,7,O=C(NCC1(c2ccccc2)CC1)Nc1ccccc1
+89,8,O=C(NCC1(c2ccccc2)CCC1)N1CCOCC1
+89,9,O=C(NCC1(c2ccccc2)CCC1)N1CCOCC1
+89,10,O=C(NCC(F)(F)F)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+89,11,O=C(NCC(F)(F)F)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+89,12,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,13,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,14,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,15,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,16,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,17,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,18,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,19,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,20,O=C(NN=Cc1ccccc1O)C(F)(F)F
+90,0,COc1cccc(NC(=O)C(C)N)c1
+90,1,COc1cccc(NC(=O)C(C)N)c1
+90,2,COc1cccc(NC(=O)C(C)N)c1
+90,3,COc1cccc(NC(=O)C(C)O)c1
+90,4,COc1cccc(NC(=O)C(C)O)c1
+90,5,COc1cccc(NC(=O)C(C)O)c1
+90,6,COc1cccc(NC(=O)C(C)O)c1
+90,7,COc1cccc(NC(=O)C(C)O)c1
+90,8,COc1cccc(NC(=O)C(C)O)c1
+90,9,COc1cccc(NC(=O)C(C)O)c1
+90,10,COc1cccc(NC(=O)C(C)O)c1
+90,11,COc1cccc(NC(=O)C(C)O)c1
+90,12,COc1cccc(NC(=O)C(C)O)c1
+90,13,COc1ccc(OC(=O)C(C)O)cc1
+90,14,COc1ccc(OC(=O)C(C)O)cc1
+90,15,COc1ccc(OC(=O)C(C)O)cc1
+90,16,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,17,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,18,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,19,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,20,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+91,0,N=C(N)NCCCC(NC(=O)C(F)(F)F)C(=O)O
+91,1,N=C(N)NCCCC(NC(=O)C(F)(F)F)C(=O)O
+91,2,N=C(N)NCCCC(NC(=O)C(F)(F)F)C(=O)O
+91,3,N=C(N)NCCCC(NC(=O)C1CCC1)C(=O)O
+91,4,N=C(N)NCCCC(SC(=O)O)C(=O)O
+91,5,N=C(N)CCC(O)C(O)C(O)C(O)CO
+91,6,N=C(N)CCC(O)C(O)C(O)C(O)CO
+91,7,N=C(N)CCCSC(=S)NC(=O)c1ccccn1
+91,8,N=C(N)CCCSC(=S)N(Cc1ccccn1)C1CCCCC1
+91,9,N=C(N)CCCSC(=S)N(Cc1ccccn1)C1CCCCC1
+91,10,N=C(N)CCCSC(=S)N(Cc1ccco1)c1ccccn1
+91,11,N=C(N)CCCSC(=N)N
+91,12,N=C(N)CCCSC(=N)NC(=O)c1ccco1
+91,13,N=C(N)CCC(O)C(O)C(O)CO
+91,14,N=C(CCSC(=O)c1ccco1)Nc1ccc(F)c(F)c1
+91,15,N=C(CCSC(=O)c1ccco1)Nc1ccc(F)c(F)c1
+91,16,N=C(CCSC(=O)c1ccc(F)cc1)NO
+91,17,N=C(CCSC(=O)c1ccc(F)cc1)NO
+91,18,N=C(CCSC(F)(F)F)NCc1ccc(O)c(O)c1
+91,19,N=C(CCS(=O)(=O)c1ccc(F)cc1)NOC1OC(CO)C(O)C(O)C1O
+91,20,N=C(CC1CCC(O)CC1)NOC(=O)c1ccc(F)cc1
+92,0,CCC(C)CCNC(C(=O)Nc1ccccn1)C(C)C
+92,1,CCC(C)CNC(=O)CC(Nc1ccccc1)c1ccccn1
+92,2,CCC(C)CNC(=O)CC(Nc1ccccc1)c1ccccn1
+92,3,CCC(C)CNC(=O)Cc1ncn(-c2ccccc2)n1
+92,4,CCC(C)CNC(=O)Cc1ncn(-c2ccccc2)n1
+92,5,CCC(C)CNC(=O)Cn1cncn1
+92,6,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,7,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,8,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,9,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,10,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,11,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,12,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,13,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,14,CCC(C)CNC(=O)c1ccnc(-c2ccccc2)n1
+92,15,CCC(C)CNC(=O)c1ccccc1-c1cscn1
+92,16,CCC(C)CNC(=O)c1ccccc1-c1cscn1
+92,17,CCC(C)CNc1nc(-c2ccccc2C)nc2ccccc12
+92,18,CCC(C)CNc1nc(-c2ccccc2C)nc2ccccc12
+92,19,CCC(C)Cn1c(-c2ccccc2C)n[nH]c1=S
+92,20,CCC(C)CN(Cc1ccccc1C)c1nc(-c2ccccc2)cs1
+93,0,S=C(NCCCn1cncn1)Nc1ccccn1
+93,1,S=C(NCCCn1cncn1)Nc1ccccn1
+93,2,S=C(NCCCn1cncn1)Nc1ccccn1
+93,3,S=C(NCCCn1cncn1)Nc1ccccn1
+93,4,S=C(NCCCn1cncn1)Nc1ccccn1
+93,5,S=C(NCCCn1cncn1)Nc1ccccn1
+93,6,S=C(NCCCn1cncn1)Nc1ccccn1
+93,7,S=C(NCCCn1cncn1)Nc1ccccn1
+93,8,S=C(NCCc1ccccn1)NCCN1CCOCC1
+93,9,S=C(NCCc1ccccn1)NCCN1CCOCC1
+93,10,S=C(NCCc1ccccn1)NCCN1CCOCC1
+93,11,S=C(NCCN1CCOCC1)NCc1ccccn1
+93,12,S=C(NCCN1CCOCC1)NCc1ccccn1
+93,13,S=C(NCCN1CCOCC1)NCc1ccccn1
+93,14,COc1ccc2c(c1C=NNc1nc3ccccc3s1)OCO2
+93,15,COc1cc2c(cc1C=NNc1nc3ccccc3s1)OCO2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2d4a5ea79acafafc06c5d66ec8e8bcaa10149ed8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_2.csv
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+8,7,O=C(Nc1c(Cl)cccc1Cl)c1ccccc1Oc1ccccc1
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+8,9,O=C(Nc1c(Cl)cccc1Cl)c1ccccc1OCc1ccccc1
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+21,9,NC(=O)c1ccccc1CSCc1ccccc1
+21,10,NC(=O)c1ccccc1CSCc1ccccc1
+21,11,NC(=O)c1ccccc1CSCc1ccccc1
+21,12,NC(=O)c1ccccc1CCO
+21,13,NC(=O)c1ccccc1CCO
+21,14,NC(=O)Cc1cccc(C=NO)c1
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+24,3,O=S(=O)(c1ccccc1Cl)N1CCc2ccccc2C1
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+24,5,O=S(=O)(c1ccccc1Cl)N1CCCC2(C1)OCCO2
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+24,7,O=S(=O)(c1ccccc1Cl)N1CCCC2(C1)OCCO2
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+25,7,O=C(COc1ccccc1Cl)Nc1ccc(Cl)cn1
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+27,0,N#Cc1cccc(-c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)c1
+27,1,N#Cc1cccc(-c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)c1
+27,2,N#Cc1cccc(-c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)c1
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+27,4,N#Cc1cccc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)c1
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+27,14,COCCc1ncc2c(n1)CCN(Cc1ccc(Cl)cc1)C2=O
+27,15,CCCCc1noc(-c2ccc(Cl)c(C(=O)O)c2)n1
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+27,18,CCCCCc1c(C)nc2ccccc2c1N(C)Cc1ccc(OC)cc1
+27,19,CCCCCc1nc(N)ncc1-c1c(C)nc(O)nc1O
+27,20,CCCCCc1nc(N)ncc1-c1c(C)nc(O)nc1O
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+28,5,COC(=O)Oc1ccccc1[N+](=O)[O-]
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+28,16,CCOC(=O)C(=CNc1ccccc1)C(=O)OCC
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+29,13,O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1
+29,14,O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1
+29,15,O=C(Nc1cc(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+29,16,COc1cc2c(cc1OC)CNCC2
+29,17,COc1cc2c(cc1OC)CNCC2
+29,18,COc1cc2c(cc1OC)CNCC2
+29,19,COc1cc2c(cc1OC)CNCC2
+29,20,COc1cc2c(cc1OC)C(=O)CCC2
+30,0,O=C(O)C(c1ccccc1)c1ccccc1
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+30,2,O=C(Nc1ccccc1)C(Cl)Cl
+30,3,O=C(NCc1ccccc1)C(Cl)Cl
+30,4,O=C(NCc1ccccc1)C(Cl)Cl
+30,5,O=C(CC(O)c1ccccc1)Nc1ccccc1
+30,6,O=C(CC(O)c1ccccc1)Nc1ccccc1
+30,7,O=C(O)CC(=O)Nc1ccccc1
+30,8,O=C(O)CC(=O)Nc1ccccc1
+30,9,COC(=O)C(C)(C)N
+30,10,COC(=O)C(C)(C)N
+30,11,CC(C)(C)C(=O)NC(c1ccccc1)c1ccccc1
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+30,19,CC(C)CNC(=O)C(C)(C)C
+30,20,CC(C)CNC(=O)C(C)(C)C
+31,0,C#Cc1cccc(OCC)c1
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+31,2,O=C(CSc1ccc(Cl)cc1)NC1CCCCC1
+31,3,O=C(CSc1ccc(Cl)cc1)NC1CCCCC1
+31,4,O=C(CSc1ccc(Cl)cc1)NC1CCCC1
+31,5,O=C(CSc1ccc(Cl)cc1)NC1CCCC1
+31,6,O=C(CSc1ccc(Cl)cc1)NC1CCCC1
+31,7,O=C(CSc1ccc(Cl)cc1)NC1CCCC1
+31,8,O=C(CSc1ccccc1)NC1CC1
+31,9,O=C(CSCc1ccccc1)NC1CC1
+31,10,O=C(CSCc1ccccc1)NC1CC1
+31,11,O=C(CSCc1ccccc1)NC1CC1
+31,12,C=CCCN(CC)CO
+31,13,C=CCCN(CC)CO
+31,14,C=CCCN(CC)CC
+31,15,C=CCCN(CC)CC
+31,16,C=CCCCOCP(=O)(O)O
+31,17,C=CCCCOCP(=O)(O)O
+31,18,C=CCCCOCP(=O)(O)O
+31,19,C=CCCCOCP(=O)(O)O
+31,20,C=CCCCOCP(=O)(O)O
+32,0,CS(=O)(=O)c1cccc(O)c1
+32,1,CS(=O)(=O)c1cccc(O)c1
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+32,3,CSC(=NO)c1cccnc1
+32,4,CSC(=S)OC1CCCCC1
+32,5,CSC(=S)OC1CCCCC1
+32,6,CSC(=S)OC1CCCCC1
+32,7,CSC(=S)OC1CCCCC1
+32,8,CSC(=S)OC1CCCCC1
+32,9,CSC(=S)OC1CCCCC1
+32,10,O=C(NC1CCCC2(CCCCC2)C1)NC1CCCC2(CCCCC2)C1
+32,11,O=C(NC(=S)NC1CCCCC1)c1cccs1
+32,12,O=C(NC(=S)NC1CCCCC1)c1cccs1
+32,13,O=C(NC(=S)NC1CCCCC1)c1cccs1
+32,14,O=C(c1cccs1)N(C1CCCCC1)C1CC1
+32,15,N=C(N)c1c(O)c(O)c(O)c(O)c1O
+32,16,O=C(c1cccs1)N(C1CCCCC1)C1CC1
+32,17,NC(CO)C(=O)O
+32,18,NC(CO)C(=O)O
+32,19,NC(CO)C(=O)O
+32,20,NC(CO)C(=O)O
+33,0,Cc1cccc2c(OC(F)F)n[nH]c12
+33,1,Cc1cccc2cc(O)c(O)nc12
+33,2,Cc1cccc2cc(O)c(O)nc12
+33,3,Cc1cccc2cc(O)c(O)nc12
+33,4,Cc1nccc2c(O)nn(C)c12
+33,5,Cc1cnccc1Oc1ccccc1OC(F)F
+33,6,Cc1cncc(Oc2ccccc2O)c1OC1CCCC2(CCCCC2)C1
+33,7,Cc1cncc(Oc2ccccc2O)c1OC1CCCC2(CCCCC2)C1
+33,8,Cc1cncc(Oc2ccccc2O)c1OC1CCCC2(CCCCC2)C1
+33,9,Cc1ncccc1OC(F)(F)F
+33,10,Cc1c(OC2CCCC3(CCCCC3)C2)nc(OC2CCCC3(CCCCC3)C2)c(OC2CCCC3(CCCCC3)C2)c1OC1CCCC2(CCCCC2)C1
+33,11,Cc1cncc(OC(F)(F)F)c1OC1CCCC2(CCCCC2)C1
+33,12,Cc1cnccc1OC(F)(F)F
+33,13,Cc1c(OC(F)(F)F)nc2ccccc2c1O
+33,14,Cc1ncccc1OC(F)(F)F
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+33,17,Cc1ncc2c(c1O)C(O)(C(F)(F)F)COC2
+33,18,Cc1ncc2c(c1O)C(O)(C(F)(F)F)COC2
+33,19,Cc1cnc(O)c(OC2CCC(F)(F)CC2)n1
+33,20,Cc1cnc(O)c(OC(C)C(=O)O)n1
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+34,3,CS(=O)(=O)c1ccc(-c2noc(C3=COCCO3)n2)cc1
+34,4,CS(=O)(=O)c1ccc(-c2noc(C3=COCCO3)n2)cc1
+34,5,CS(=O)(=O)C1(C#CCN2CCCCCC2)CC1
+34,6,CS(=O)(=O)C1(C#CCN2CCCCCC2)CC1
+34,7,CS(=O)(=O)C1(C#CCN2CCCCCC2)CC1
+34,8,CS(=O)(=O)C1(C#CCN2CCCCCC2)CC1
+34,9,CS(=O)(=O)C1(C#CCN2CCOCC2)CCCCCC1
+34,10,CS(=O)(=O)C(C#CCN1CCOCC1)c1ccccn1
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+34,14,CS(=O)(=O)CC(=O)N1CCN(CCCF)CC1
+34,15,CS(=O)(=O)CC(=O)NCCCS(=O)(=O)C1CC1
+34,16,CS(=O)(=O)CC(=O)NCCCS(=O)(=O)C1CC1
+34,17,CS(=O)(=O)CCC(=O)N1CCN(CC2CC2)CC1
+34,18,CS(=O)(=O)CCC(=O)NCCc1cnc[nH]1
+34,19,CS(=O)(=O)CCC(=O)NCCCS(N)(=O)=O
+34,20,CS(=O)(=O)CCC(=O)NCCCS(N)(=O)=O
+35,0,O=S(=O)(c1cccc(-c2cccc(SCCN3CCOCC3)c2)c1)N1CCOCC1
+35,1,O=S(=O)(c1cccc(-c2ccccc2Cn2ccnc2)c1)N1CCOCC1
+35,2,O=S(=O)(c1cccc(-c2ccccc2Cn2ccnc2)c1)N1CCOCC1
+35,3,O=S(=O)(c1ccccc1-c1ccc(Cn2ccnc2)cc1)N1CCOCC1
+35,4,O=S(=O)(c1ccccc1-c1ccc(Cn2ccnc2)cc1)N1CCOCC1
+35,5,O=S(=O)(c1ccccc1-c1ccc(Cn2ccnc2)cc1)N1CCOCC1
+35,6,O=S(=O)(c1ccccc1CCN1CCN(c2cccc(Cl)c2)CC1)N1CCOCC1
+35,7,O=S(=O)(c1ccccc1CCN1CCN(c2cccc(Cl)c2)CC1)N1CCOCC1
+35,8,O=S(=O)(c1ccccc1CCN1CCN(c2cccc(Cl)c2)CC1)N1CCOCC1
+35,9,O=S(=O)(Cc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
+35,10,O=S(=O)(Cc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
+35,11,O=C(CCc1ccccc1S(=O)(=O)Nc1ccccc1Cl)NCc1ccccc1
+35,12,O=C(CCc1ccccc1S(=O)(=O)Nc1ccccc1Cl)NCc1ccccc1
+35,13,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NCc1ccccc1
+35,14,O=C(CCc1ccccc1Br)NCCN1CCN(c2cccc(Cl)c2)CC1
+35,15,O=C(CCc1ccccc1Br)NCCN1CCN(c2ccccc2Cl)CC1
+35,16,O=C(CCCn1cnc2ccccc2c1=O)NCc1ccccc1Cl
+35,17,O=C(CCCCN1CCN(c2ccccc2Cl)CC1)NCc1ccccc1
+35,18,O=C(CCCCn1c(=O)c2cccn2c2ccccc21)NCc1ccccc1Cl
+35,19,O=C(CCCCCN1CCN(c2ccccc2)CC1)Nc1ccccc1Br
+35,20,O=C(CCCCCN1CCN(c2ccccc2)CC1)Nc1ccccc1Br
+36,0,CSc1ccc(Cl)cc1
+36,1,CSc1ccc(Cl)cc1
+36,2,Fc1ccc(Cl)cc1Cl
+36,3,Fc1ccc(Cl)cc1Cl
+36,4,Fc1ccc(Cl)cc1Cl
+36,5,Fc1ccc(-c2cccnc2)cc1
+36,6,Fc1ccc(-c2cccnc2)cc1
+36,7,Fc1ccc(-c2cccnc2)cc1
+36,8,Fc1ccc(CCl)cc1
+36,9,Fc1ccc(CCl)cc1
+36,10,Fc1ccc(CCl)cc1
+36,11,Fc1ccc(CCl)cc1
+36,12,Fc1ccc(CCl)cc1
+36,13,Fc1ccc(CCl)cc1
+36,14,Fc1ccc(CCl)cc1
+36,15,Fc1ccc(CCl)cc1
+36,16,Fc1ccc(CCl)cc1Cl
+36,17,Fc1ccc(CCCl)cc1
+36,18,NCCc1ccccc1Cl
+36,19,NCCc1ccccc1Cl
+36,20,NCCc1ccccc1Cl
+37,0,O=S(=O)(c1ccc(Cl)cc1)c1c[nH]cn1
+37,1,O=S(=O)(c1ccc(Cl)cc1)c1c[nH]cn1
+37,2,O=S(=O)(c1ccc(Cl)cc1)c1c[nH]cn1
+37,3,O=C(c1ccc(Cl)cc1)c1c[nH]cn1
+37,4,O=C(c1ccc(Cl)cc1)c1c[nH]cn1
+37,5,O=C(c1ccc(Cl)cc1)c1c[nH]cn1
+37,6,O=C(c1ccc(Cl)cc1)c1c[nH]cn1
+37,7,O=C(c1ccc(Cl)cc1)c1c[nH]cn1
+37,8,O=C(Cc1ccc(Cl)cc1)n1ccnc1
+37,9,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,10,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,11,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,12,O=C(Cc1ccccc1)c1cccnc1
+37,13,O=C(Cc1ccccc1)c1cccnc1
+37,14,O=C(Cc1ccccc1)c1cccnc1
+37,15,O=C(Cc1ccccc1)c1cccnc1
+37,16,O=C(Cc1ccccc1)c1cccnc1
+37,17,O=C(Cc1ccccc1)c1cccnc1
+37,18,O=C(Cc1ccccc1)C(Cl)(Cl)Cl
+37,19,C=C(C)CC(C)c1cccs1
+37,20,CC(C)(C)CC(C)(C)n1ccnc1
+38,0,O=C(O)c1cccc(Sc2ccccn2)c1
+38,1,O=C(O)CSc1ccccc1Cl
+38,2,O=C(O)CSc1ccccc1Cl
+38,3,O=C(O)CSc1ccccc1Cl
+38,4,O=C(O)CSc1ncnc2ccccc12
+38,5,O=C(O)CSc1ncnc2ccccc12
+38,6,O=C(O)CSc1ncnc2ccccc12
+38,7,O=C(O)CSc1ncnc2ccccc12
+38,8,O=C(O)CSCc1ccccc1
+38,9,O=C(CSc1ccccc1)NCc1ccco1
+38,10,O=C(CSCc1ccccc1)Nc1cccc2ncccc12
+38,11,O=C(CSCc1ccccc1)Nc1cccc2ccccc12
+38,12,O=C(COCc1ccccc1)NCc1ccccn1
+38,13,COCC(=O)C=Cc1ccccc1
+38,14,COCC(=O)C=Cc1ccccc1
+38,15,COCC(=O)C=Cc1ccccc1
+38,16,COCC(=O)C=Cc1ccccc1
+38,17,COCC(=O)C=Cc1ccccc1
+38,18,CC(C)(C)NCC(=O)O
+38,19,CC(C)(C)NCC(=O)O
+38,20,CC(C)(C)NCC(=O)O
+39,0,Clc1ccc(Oc2ccc(-c3cccnc3)cc2)cc1
+39,1,FC(F)(F)Oc1ccc(-c2cccnc2)cc1
+39,2,FC(F)(F)Oc1ccc(-c2cccnc2)cc1
+39,3,FC(F)(F)Oc1ccc(-c2cccnc2)cc1
+39,4,O=Cc1ccc(Oc2ccc(Cl)cc2)cc1
+39,5,O=Cc1ccc(OC(F)(F)F)cc1
+39,6,O=Cc1ccc(OC(F)(F)F)cc1
+39,7,COc1ccc(CN(C)c2ccc(Cl)cc2)cc1
+39,8,COc1ccc(CN(C)c2ccc(Cl)cc2)cc1
+39,9,COc1ccc(CN(C)c2ccc(Cl)cc2)cc1
+39,10,C=CCNc1ccc(OC)c(Cl)c1
+39,11,C=CCNc1ccc(OC)c(Cl)c1
+39,12,C=CCNC1(c2ccc(O)cc2)CC1
+39,13,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,14,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,15,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,16,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,17,C=CCNC(=S)Nc1ccc(C)cc1
+39,18,C=CCNC(=S)Nc1ccc(C)cc1
+39,19,C=CCNC(=S)Nc1ccc(C)cc1
+39,20,C=CCc1ccc(OC(C)=O)c(OC)c1
+40,0,O=C(c1ccc(O)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
+40,1,COc1ccc(C=NNS(=O)(=O)c2ccccc2)c(OC)c1
+40,2,COc1cc(-c2nc3ccccc3[nH]2)ccc1O
+40,3,COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1O
+40,4,COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1O
+40,5,COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1O
+40,6,COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1O
+40,7,COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1O
+40,8,C=CCn1c(S)nnc1-c1ccccc1
+40,9,C=CCn1c(S)nnc1-c1ccccc1
+40,10,C=CCn1c(S)nnc1-c1ccccc1
+40,11,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,12,C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,13,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccccc1
+40,14,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccccc1
+40,15,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccccc1
+40,16,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccccc1
+40,17,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccccc1
+40,18,CCCCn1c(=O)[nH]c2ccccc2c1=N
+40,19,CCCCn1c(=O)[nH]c2ccccc2c1=N
+40,20,CCCCn1c(=O)[nH]c2ccccc2c1=N
+41,0,CS(=O)(=O)c1ccc(-c2cn[nH]c2-c2ccccc2)cc1
+41,1,CS(=O)(=O)c1ccc(-c2ccco2)c(C(=O)O)c1
+41,2,CS(=O)(=O)c1ccc(-c2ccco2)c(C(=O)O)c1
+41,3,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
+41,4,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
+41,5,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
+41,6,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
+41,7,O=[N+]([O-])c1cc(Cl)c(CC(O)c2ccccc2)c(Cl)c1
+41,8,O=C(O)Cc1c(Cl)cc([N+](=O)[O-])cc1Cl
+41,9,O=[N+]([O-])c1cc(Cl)ccc1OCCc1ccccn1
+41,10,O=[N+]([O-])c1cc(Cl)ccc1OCCc1ccccn1
+41,11,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1C
+41,12,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1C
+41,13,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1C
+41,14,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,15,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,16,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,17,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,18,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,19,CC(C)=CC(=O)CC(C)C
+41,20,CC(C)=CCC1(C)CCCC2(C)C1C(=O)CCC2(C)O
+42,0,CS(=O)(=O)c1cccnc1Oc1ccc(Cl)cc1
+42,1,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,2,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,3,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,4,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,5,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,6,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,7,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,8,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,10,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,13,O=C(NN=Cc1ccco1)c1cccnc1
+42,14,O=C(NN=Cc1ccco1)c1cccnc1
+42,15,O=C(NN=Cc1ccco1)c1cccnc1
+42,16,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,17,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,18,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,19,CN(CCO)CC(F)(F)F
+42,20,S=C(NCc1ccc(Cl)cc1)NCc1ccco1
+43,0,O=S(=O)(Nc1ccccc1)c1ccccc1
+43,1,O=S(=O)(Nc1ccccc1)c1ccccc1
+43,2,O=C(Nc1ccccc1)c1cccnc1
+43,3,O=C(Nc1ccccc1)c1cccnc1
+43,4,O=C(Nc1ccccc1)c1cccnc1
+43,5,O=C(Nc1ccccc1)c1cccnc1
+43,6,O=C(Nc1ccccc1)c1cccnc1
+43,7,O=C(Nc1ccccc1)c1cccnc1
+43,8,O=C(Nc1ccccc1)c1cccnc1
+43,9,O=C(Nc1ccccc1)c1cccnc1
+43,10,O=C(Nc1ccccc1)c1cccnc1
+43,11,O=C(Nc1ccccc1)c1cccnc1
+43,12,O=C(Nc1ccccc1)c1cccnc1
+43,13,O=C(NCc1ccccc1)c1cccnc1
+43,14,O=C(NCc1ccccc1)c1cccnc1
+43,15,O=C(NCc1ccccc1)c1cccnc1
+43,16,O=C(NCc1ccccc1)C(F)(F)F
+43,17,O=C(NCc1ccccc1)C(F)(F)F
+43,18,O=C(NCc1ccccc1)C(F)(F)F
+43,19,O=C(NCc1ccccc1)C(F)(F)F
+43,20,O=C(NCc1ccccc1)C(F)(F)F
+44,0,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,1,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,2,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,3,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,4,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,5,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,6,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,7,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,8,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,9,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,10,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,11,O=C(O)CCc1ccccc1
+44,12,O=C(O)CCc1ccccc1
+44,13,O=C(O)CCc1ccccc1
+44,14,O=C(O)CCc1ccccc1
+44,15,O=C(O)CCc1ccccc1
+44,16,O=C(O)CCC(=O)O
+44,17,O=C(O)CCC(=O)c1ccccc1
+44,18,O=C(O)CCC(=O)c1ccccc1
+44,19,O=C(O)CCCc1ccccc1
+44,20,O=C(O)CCCc1ccccc1
+45,0,O=S(=O)(c1ccccc1Cl)c1ccccc1OCCN1CCCCC1
+45,1,O=C(Cc1ccccc1Oc1cccnc1)NC1CCNCC1
+45,2,O=C(Cc1ccccc1Oc1cccnc1)NCc1ccccc1
+45,3,O=C(Cc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1
+45,4,O=C(Cc1ccccc1Cl)NC1CCC(N2CCCCC2)CC1
+45,5,O=C(Cc1ccccc1Cl)NC1CCC(N2CCCCC2)CC1
+45,6,O=C(Cc1ccccc1)NCCOc1cccnc1
+45,7,O=C(Cc1ccccc1)NCCOc1cccnc1
+45,8,O=C(Cc1ccccc1)NCCOc1cccnc1
+45,9,O=C(Cc1ccccc1)NCCOc1cccnc1
+45,10,O=C(CCc1ccccc1)NC1CCCC(O)C1
+45,11,O=C(CCc1ccccc1)NC1CCCC(O)C1
+45,12,O=C(CCc1ccccc1)NC1CCCC(O)C1
+45,13,O=C(CCc1ccccc1)NCCOc1cccnc1
+45,14,O=C(CCc1ccccc1)NCCOc1cccnc1
+45,15,O=C(CCCO)NCCn1cccn1
+45,16,O=C(CCCO)NCCn1cccn1
+45,17,CC(C)(CCCO)NCC(O)COc1ccccc1
+45,18,CC(C)(CCCO)NCC(O)COc1ccccc1
+45,19,CC(C)(CCCCO)NCC(O)COc1ccccc1
+45,20,CC(C)(CCCCO)NCC(O)COC(=O)c1ccccc1
+46,0,O=[N+]([O-])c1ccc(C(Sc2ccc(Cl)cc2)c2ccccc2)cc1
+46,1,COC(=O)c1ccc(Sc2ccccn2)cc1
+46,2,COC(=O)c1ccc(Sc2ccccn2)cc1
+46,3,COC(=O)c1ccc(Sc2ccccn2)cc1
+46,4,COC(=O)c1ccc(Sc2ccccn2)cc1
+46,5,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,6,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,7,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,8,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,9,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,10,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,11,CC(C)NS(=O)(=O)c1ccc(C(C)C)cc1
+46,12,CC(C)NS(=O)(=O)c1ccc(C(C)C)cc1
+46,13,CC(C)NS(=O)(=O)c1ccc(C(C)C)cc1
+46,14,CC(C)CC(NS(=O)(=O)c1ccccc1)C(F)(F)F
+46,15,CCC(CC)C(=O)Nc1c(Cl)ccc(Cl)c1S(N)(=O)=O
+46,16,CCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)O
+46,17,CCC(C)C(=O)NCc1c(O)c(OC)c(OC)c(OC)c1OC
+46,18,CCC(C)C(=O)NCc1c(O)c(OC)c(OC)c(OC)c1OC
+46,19,CCC(CC)C(=O)Nc1c(Cl)ccc(Cl)c1S(N)(=O)=O
+46,20,CCC(C)C(=O)NCc1cc(OC)c(O)c(O)c1O
+47,0,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,1,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,2,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,3,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,4,CS(=O)(=O)c1cc(CC(F)(F)F)cc([N+](=O)[O-])c1O
+47,5,O=P(O)(O)C(Cc1ccccc1Cl)P(=O)(O)O
+47,6,O=P(O)(O)C(Cc1ccccc1Cl)P(=O)(O)O
+47,7,O=P(O)(O)C(Cc1ccccc1Cl)P(=O)(O)O
+47,8,O=P(O)(O)C(F)(F)CCc1ccccc1Cl
+47,9,O=P(O)(O)C(F)(F)CCc1ccccc1Cl
+47,10,CN(C)CC(C)(C)Cc1ccccc1S(N)(=O)=O
+47,11,CN(C)CC(C)(C)Cc1ccccc1S(N)(=O)=O
+47,12,CN(C)CC(C)(C)Cc1ccccc1S(C)(=O)=O
+47,13,CN(C)CC(C)(C)Cc1ccccc1[N+](=O)[O-]
+47,14,CN(C)CC(C)(C)CCc1ccccc1F
+47,15,NC(CCC(F)(F)F)(Cc1ccccc1F)C(=O)O
+47,16,NC(CCC(=O)O)(Cc1ccccc1F)C(=O)O
+47,17,NC(CCC(=O)O)(Cc1ccccc1F)C(=O)O
+47,18,NC(CCC(=O)O)(Cc1ccccc1F)C(=O)O
+47,19,NC(CCC(=O)O)(Cc1ccccc1F)C(=O)O
+47,20,NC(CCC(=O)O)(CCc1ccccc1)P(=O)(O)O
+48,0,O=C(c1ccccc1)c1ccc(Cl)cc1
+48,1,O=C(c1ccccc1)c1ccc(Cl)cc1
+48,2,O=C(c1ccccc1)c1ccc(Cl)cc1
+48,3,O=C(Cc1ccc(Cl)cc1)N1CCOCC1
+48,4,OCCC(Cl)c1ccccc1
+48,5,OCCC(Cl)c1ccccc1
+48,6,OCCC(Cl)c1ccccc1
+48,7,OCCC(Cl)c1ccccc1
+48,8,OCCC(c1ccccc1)c1ccccc1
+48,9,OCCC(c1ccccc1)c1ccccc1
+48,10,OCCC(c1ccccc1)c1ccccc1
+48,11,OCCC(c1ccccc1)c1ccccc1
+48,12,OCCC(c1ccccc1)c1ccccc1
+48,13,OCCCC(F)(F)F
+48,14,OCCCC(O)=S
+48,15,OCCCC(F)c1ccccc1
+48,16,OCCCC(c1ccccc1)c1ccccc1
+48,17,CCCCCC(C)C
+48,18,CCCCCCC(C)C
+48,19,CCCCCCC(C)C
+48,20,CCCCCCC(C)C
+49,0,CS(=O)(=O)N1CCN(Cc2ccc(OCCNCc3ccc(Cl)cc3)cc2)CC1
+49,1,CS(=O)(=O)Nc1ccc(OCc2ccc(CNCc3ccc(Cl)c(Cl)c3)cc2)cc1
+49,2,CS(=O)(=O)Nc1ccc(OCCCNc2ccc(Cl)c(-c3ccc(Cl)cc3)c2)cc1
+49,3,CS(=O)(=O)Nc1ccc(OCCCNc2ccc(Cl)c(-c3ccc(Cl)cc3)c2)cc1
+49,4,CS(=O)(=O)Nc1ccc(OCCCNCc2ccc(Cl)c(Cl)c2)cc1
+49,5,O=C(NO)c1ccc(CNc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1
+49,6,O=C(NO)c1ccc(CNc2nc(-c3ccc(Oc4ccccc4)cc3)nc3ccc(Cl)cc23)cc1
+49,7,O=C(NO)c1ccc(CNc2nc(-c3ccc(Oc4ccccc4)cc3)nc3ccc(Cl)cc23)cc1
+49,8,CN(C)C=NCCOc1ccc(Cc2ccc(Nc3ncnc4cc(Cl)ccc34)cc2)cc1
+49,9,CN(C)C=NCCOc1ccc(Cc2ccc(Nc3ncnc4cc(Cl)ccc34)cc2)cc1
+49,10,CN(C)C=NCCCOc1ccc(CNc2ccc(Cl)c(-c3ccccc3)c2)cc1
+49,11,CN(C)C=NCCCOc1ccc(CNc2ccc(Cl)c(-c3ccc(Cl)cc3)c2)cc1
+49,12,CN(C)CCN=c1c(O)c(O)c1=NCCCCCCNc1ccc(Cl)cc1
+49,13,CN(C)CCN=c1c(O)c(O)c1=NCCCCCCNC(=N)N
+49,14,CN(C)CCN=c1c(O)c(O)c1=NCCCCCCNC(=N)N
+49,15,CC(C)N(CCO)CCCNc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Br)cc2)n1
+49,16,CC(C)(N)C(=O)Nc1nnc(CCOc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)s1
+49,17,CC(C)(N)C(=O)Nc1nnc(CCOc2ccc(CCNCC(O)c3ccc(O)c(O)c3)cc2)s1
+49,18,CC(C)(N)C(=O)Nc1nnc(CCOc2ccc(CCNCC(O)c3ccc(O)c(O)c3)cc2)s1
+49,19,CC(C)(N)C(=O)Nc1nnc(CCOc2ccc(CCNCC(O)c3ccc(O)c(O)c3)cc2)s1
+49,20,CC(C)(N)C(=O)NCCCNCc1ccc(OCCCCCCCCN)c(Cl)c1
+50,0,CSc1ccc(NC(C)=O)cc1
+50,1,CSc1ccc(NC(C)=O)cc1
+50,2,CSc1ccc(NC(C)=O)cc1
+50,3,O=C(Nc1cccnc1)c1ccco1
+50,4,O=C(Nc1cccnc1)c1ccco1
+50,5,O=C(Nc1cccnc1)c1ccco1
+50,6,O=C(Nc1cccnc1)c1ccco1
+50,7,O=C(Nc1cccnc1)c1ccco1
+50,8,O=C(Nc1cccnc1)c1ccco1
+50,9,O=C(Nc1cccnc1)c1ccco1
+50,10,O=C(Nc1cccnc1)c1ccco1
+50,11,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,12,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,13,O=C(NCc1ccncc1)C(Cl)(Cl)Cl
+50,14,CNCC(O)C(F)(F)F
+50,15,CNCC(O)C(F)(F)F
+50,16,CNCC(O)C(F)(F)F
+50,17,C=CCNC(C)(C)C(=O)O
+50,18,C=CCNC(C)(C)C(=O)O
+50,19,C=CCNC(C)(C)C(=O)O
+50,20,C=CCNC(C)(C)C(=O)O
+51,0,CN(C)c1ccccc1C(N)=O
+51,1,CN(C)CCn1ccnc1
+51,2,CN(C)CCn1ccnc1
+51,3,CN(Cc1ccccc1)C(S)=Nc1ccccn1
+51,4,NC(CNC(=O)c1ccccn1)C(=O)O
+51,5,NC(CNC(=O)c1ccccn1)C(=O)O
+51,6,NC(CNC(=O)c1ccccn1)C(=O)O
+51,7,NC(CNC(=O)c1ccccn1)C(=O)O
+51,8,NCC(CO)n1ccnc1
+51,9,NCC(CO)n1ccnc1
+51,10,NCC(CO)n1ccnc1
+51,11,NCC(CO)n1ccnc1
+51,12,NCC(CO)NC(=O)c1ccccc1
+51,13,NCC(CO)NC(=O)c1ccccc1
+51,14,NCCC(N)C(=O)O
+51,15,NCCC(N)C(=O)O
+51,16,NCCC(N)C(=O)O
+51,17,NCCC(N)C(=O)O
+51,18,NCCC(N)C(=O)O
+51,19,CC(CCN)C(O)C(F)(F)F
+51,20,CC(C)C(O)C(C)CCN
+52,0,O=C(Cc1ccccc1S(=O)(=O)c1ccccc1Cl)NCc1ccccc1
+52,1,O=C(Cc1ccccc1S(=O)(=O)c1ccccc1F)NO
+52,2,O=C(CCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1ccccc1
+52,3,O=C(CCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1ccccc1
+52,4,O=C(CCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1ccccc1
+52,5,O=C(CCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1ccccc1
+52,6,O=C(CCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1ccccc1
+52,7,O=C(CCc1ccccc1F)NN=Cc1ccccc1F
+52,8,O=C(CCc1ccccc1F)Nc1ccccc1S(=O)(=O)c1ccccc1
+52,9,O=C(CCc1ccccc1F)NCc1ccccc1[N+](=O)[O-]
+52,10,O=C(CCc1ccccc1F)NCc1ccccc1[N+](=O)[O-]
+52,11,O=C(CCCc1ccccc1F)Nc1ccccc1S
+52,12,O=C(CCCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+52,13,O=C(CCCc1ccccc1)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,14,O=C(CCCc1ccccc1)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,15,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,16,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,17,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,18,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,19,CCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,20,CCCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+53,0,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,1,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,2,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,3,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,4,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,5,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,6,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,7,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,8,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,9,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,10,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,11,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
+53,12,CS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
+53,13,CS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
+53,14,NS(=O)(=O)c1cccc(NC(=O)c2ccnc(O)c2)c1
+53,15,NS(=O)(=O)c1cccc(NC(=O)c2ccnc(O)c2)c1
+53,16,CN(C)c1ccc(OC(=O)c2ccncc2)c(Cl)c1
+53,17,CN(C)c1cc(NC(=O)C(=O)O)c(Cl)c(F)c1Cl
+53,18,CN(C)C(=O)c1nc2ccccc2c(O)c1O
+53,19,CN(C)C(=O)c1nc2ccccc2c(O)c1O
+53,20,CN(C)CC(=O)NS(=O)(=O)c1ccc(Cl)cc1
+54,0,CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1
+54,1,CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
+54,2,CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
+54,3,CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
+54,4,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCc2ccccc21
+54,5,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCc2ccccc21
+54,6,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(O)CC1
+54,7,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(O)CC1
+54,8,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(O)CC1
+54,9,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,10,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,11,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,12,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,13,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,14,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,15,COc1ccc(C(=O)Nc2ccc(O)cn2)c(OC)c1
+54,16,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1
+54,17,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1
+54,18,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccn1
+54,19,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccn1
+54,20,COc1cc(C(=O)O)ccc1NC(=O)c1ccccn1
+55,0,O=C(c1cn2ccsc2n1)N1CCCC(c2nccn2CC2CC2)C1
+55,1,O=C(c1cn2ccsc2n1)N1CCCC(c2nccn2CC2CC2)C1
+55,2,O=C(c1cn2ccsc2n1)N1CCCC(c2nccn2CC2CC2)C1
+55,3,O=C(c1cn2ccsc2n1)N1CCCC(c2nc3ccc(Cl)cc3[nH]2)C1
+55,4,COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
+55,5,COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
+55,6,COc1ccc(-c2csc3nc(-c4ccc(C)cc4)cn23)cc1
+55,7,COc1ccc(-c2csc3nc(-c4ccc(C)cc4)cn23)cc1
+55,8,COc1ccc(-c2csc3nc(-c4ccc(C)cc4)cn23)cc1
+55,9,COc1ccc(-c2csc3nc(-c4ccc(C)cc4)cn23)cc1
+55,10,COc1ccc(-c2csc3nc(-c4ccc(C)cc4)cn23)cc1
+55,11,COc1ccc(-c2csc3nc(-c4ccc(C)cc4)cn23)cc1
+55,12,COc1ccc(-c2c(C)sc3nc(-c4ccc(F)cc4)c(C(N)=O)n23)cc1
+55,13,COc1ccc(-c2c(C)sc3nc(-c4ccc(C)cc4)cn23)cc1
+55,14,COc1ccc(-c2c(C)sc3nc(-c4ccc(C)cc4)cn23)cc1
+55,15,CCOC(=O)c1ccc(-c2ccccc2)[n+](Cc2ccc(C(F)(F)F)cc2)c1
+55,16,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+]([O-])c1-c1nc2ccccc2[nH]1
+55,17,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+](Cc2ccc(F)cc2)c1-c1ccncc1
+55,18,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+](CCN2CCOCC2)c1C
+55,19,CCOC(=O)c1c(C)c(C#N)c(C)[n+]([O-])c1Cc1ccc(-c2ccccc2)cc1
+55,20,CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH+]c(C)c(C#N)c1C
+56,0,O=C(Cc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2)o1
+56,1,O=C(Cc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2)o1
+56,2,O=C(Cc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2)o1
+56,3,O=C(Cc1ccccc1)Nc1nnc(-c2cccc(Cl)c2)o1
+56,4,O=C(Cc1ccccc1)Nc1nnc(-c2cccc(Cl)c2)o1
+56,5,O=C(Cc1ccccc1)Nc1nnc(-c2cccc(Cl)c2)o1
+56,6,O=C(Cc1ccccc1)Nc1nnc(-c2cccc(Cl)c2)o1
+56,7,O=C(Cc1ccccc1)Nc1nnc(-c2cccc(Cl)c2)o1
+56,8,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1
+56,9,O=C(CCc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1
+56,10,O=C(CCc1ccccc1)NC(CCl)C(=O)O
+56,11,O=C(CCc1ccccc1)NC(Cc1ccccc1)C(=O)O
+56,12,COC(=O)CC(C)C=Cc1c(C)cc(O)c(C)c1C
+56,13,CC(C)(C)C(Cc1ccccc1)NC(=O)c1csnn1
+56,14,CC(C)(C)C(Cc1ccccc1)NC(=O)c1csnn1
+56,15,CC(C)(C)C(Cc1ccccc1)NC(=O)c1csnn1
+56,16,CC(C)(C)C(Cc1ccccc1)NC(=O)c1csnn1
+56,17,CC(C)(C)C(CCC(=O)O)NC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl
+56,18,CC(C)(C)CC(C)(C)NC(=O)CC(O)c1ccccc1
+56,19,CC(C)(C)CC(C)(C)NC(=O)CC(O)c1ccccc1
+56,20,CC(C)(C)CC(C)(C)NC(=O)CC(O)c1ccccc1
+57,0,O=S(=O)(c1cccc(-c2ccccn2)c1)c1ccccn1
+57,1,O=S(=O)(c1cccc(-c2ccccn2)c1)c1ccccn1
+57,2,O=S(=O)(c1cccc(-c2ccccn2)c1)c1ccccn1
+57,3,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,4,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,5,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,6,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,7,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,8,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,9,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,10,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+57,11,O=S(=O)(Cc1ccccc1)c1ccc(Cl)cc1
+57,12,O=S(=O)(Cc1ccccc1)c1ccc(Cl)cc1
+57,13,O=S(=O)(Cc1ccccc1)c1ccc(Cl)cc1
+57,14,O=S(=O)(CCc1ccccc1)c1ccc(Cl)cc1
+57,15,O=S(=O)(CCc1ccccc1)c1ccc(Cl)cc1
+57,16,O=C(CCc1ccccc1)c1ccccn1
+57,17,O=C(CCc1ccccc1)c1ccccn1
+57,18,O=C(CCc1ccccc1)c1ccccn1
+57,19,O=C(CCc1ccccc1)c1ccccn1
+57,20,O=C(CCc1ccccc1)c1ccccn1
+58,0,O=S(=O)(Nc1ccccc1O)c1ccccc1
+58,1,O=S(=O)(NCc1ccccc1)c1ccccc1O
+58,2,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,3,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,4,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,5,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,6,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,7,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,8,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,9,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
+58,10,O=C(O)Cc1c(O)c(O)c(O)c(O)c1[N+](=O)[O-]
+58,11,O=C(O)Cc1c(O)c(O)c(O)c(O)c1[N+](=O)[O-]
+58,12,C[N+](C)(C)CCC(=O)O
+58,13,C[N+](C)(C)CCC(=O)O
+58,14,C[N+](C)(C)CCC(=O)O
+58,15,C[N+](C)(C)CCC(=O)O
+58,16,C[N+](C)(C)CCC(=O)O
+58,17,O=C(CCO)c1ccccc1[N+](=O)[O-]
+58,18,O=C(CCO)c1ccccc1[N+](=O)[O-]
+58,19,O=C(CCc1ccccc1)Oc1c(O)c(O)c(O)c(O)c1[N+](=O)[O-]
+58,20,O=C(CCc1ccccc1)Oc1c(O)c(O)c(O)c(O)c1[N+](=O)[O-]
+59,0,O=S(=O)(c1ccc(Cl)cc1)n1ccnc1
+59,1,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+59,2,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+59,3,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,4,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,5,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,6,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,7,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,8,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,9,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,10,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,11,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,12,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,13,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,14,O=C(Nc1ccc(Cl)cc1)C(Cl)Cl
+59,15,O=C(Nc1ccc(Cl)cc1)C(Cl)Cl
+59,16,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1ccnc1
+59,17,S=C(Nc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+59,18,S=C(Nc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+59,19,S=C(Nc1ccccc1)Nc1ccccn1
+59,20,S=C(NCc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+60,0,O=S(=O)(CCCc1ccc(Cl)cc1)Nc1ccccc1
+60,1,O=S(=O)(CCCc1ccc(Cl)cc1)c1ccccc1
+60,2,O=S(=O)(CCCCc1ccc(Cl)cc1)Nc1ccccc1
+60,3,O=C(CCCCc1ccc(Cl)cc1)Nc1ccccc1
+60,4,O=C(CCCCc1ccc(Cl)cc1)Nc1ccccc1
+60,5,O=C(CCCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
+60,6,O=C(CCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,7,O=C(CCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,8,O=C(CCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,9,O=C(CCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,10,O=C(CCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,11,O=C(CCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,12,O=C(CCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,13,O=C(CCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,CCCCCCCCCCCCCCP(=O)(O)O
+60,18,CCCCCCCCCCCCCCP(=O)(O)O
+60,19,CCCCCCCCCCCCCCP(=O)(O)O
+60,20,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
+61,0,O=S(=O)(c1ccc(Nc2cccc(C(F)(F)F)c2)nc1)N1CCOCC1
+61,1,CSc1ccc(C(=O)NC2CCC(c3cccc(F)c3)CC2)cc1
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+61,4,CSc1ccc(C(=O)NCc2cccc(Oc3ccc(F)cn3)c2)cc1
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+61,6,CSc1ccc(C=CC(=O)Nc2cccc(F)c2F)cc1
+61,7,CSc1ccc(C=CC(=O)Nc2cccc(F)c2F)cc1
+61,8,O=C(NCC1CCC(C(=O)Nc2cc(F)ccc2F)CC1)c1cccc(F)c1
+61,9,O=C(NCC1CCC(C(=O)Nc2cc(F)ccc2F)CC1)c1cccc(F)c1
+61,10,O=C(NCCc1c[nH]c2cc(F)ccc12)c1ccccc1OC(F)(F)F
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)c1ccccc1OC(F)(F)F
+61,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1ccccc1F
+61,13,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1ccccc1F
+61,14,O=C(NCCc1nc(-c2cccc(F)c2)cs1)c1ccccc1F
+61,15,O=C(NCCc1nc(-c2cccc(F)c2)cs1)C1CCC(O)CC1
+61,16,O=C(NCCc1nc(-c2cccc(F)c2)cs1)C1CCC(O)CC1
+61,17,O=C(C=Cc1cccc(F)c1)NCCC(=O)NC1CCCc2ccccc21
+61,18,CNC(=O)CCC(=O)NC1CCC(c2cccc(F)c2)CC1
+61,19,CNC(=O)CCC(=O)NC1CCC(c2cccc(F)c2)CC1
+61,20,CNC(=O)CCC(=O)NC1CCC(c2cccc(F)c2)CC1
+62,0,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1
+62,1,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1
+62,2,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1
+62,3,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1
+62,4,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1
+62,5,O=S(=O)(NCc1cccnc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
+62,6,O=S(=O)(NCc1cccnc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
+62,7,O=C(NCc1ccc(F)cc1)OCc1c[nH]cn1
+62,8,O=C(NCc1ccc(F)cc1)OCc1c[nH]cn1
+62,9,O=C(NCc1ccc(F)cc1)OCc1c[nH]cn1
+62,10,O=C(NCc1ccc(F)cc1)OCc1c[nH]cn1
+62,11,O=C(NCc1ccc(F)cc1)OCCS(=O)(=O)c1ccccc1
+62,12,O=C(NCc1ccc(F)cc1)OCCS(=O)(=O)c1ccccc1
+62,13,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
+62,14,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
+62,15,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
+62,16,O=C(NCCS)C(=O)c1ccc(F)cc1
+62,17,O=C(NCCc1ccccc1)OC(C(=O)O)c1ccccc1
+62,18,O=C(NCCc1ccccc1)OC(C(=O)O)c1ccccc1
+62,19,O=C(NCCc1ccccc1)OCC(=O)c1ccc(F)cc1
+62,20,O=C(NCCCO)C(=O)c1ccc(F)cc1
+63,0,O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccccn1
+63,1,O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccccn1
+63,2,COC(=O)Cc1ccc(OC(C)=O)cc1
+63,3,COC(=O)Cc1ccc(OC(C)=O)cc1
+63,4,COC(=O)Cc1ccc(OC(C)=O)cc1
+63,5,COC(=O)CCc1ccc(OC)c(Cl)c1
+63,6,COC(=O)CCc1ccc(OC)c(Cl)c1
+63,7,CC(C)(C)c1ccc(C(=O)O)cc1
+63,8,CC(C)(C)c1ccc(C(=O)O)cc1
+63,9,CC(C)(C)c1ccc(C(=O)O)cc1
+63,10,CC(C)(C)c1ccc(C(=O)O)cc1
+63,11,CC(C)(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCC(=O)c1ccc(O)c(O)c1
+63,13,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,16,CCCCCCCC(=O)c1ccc(O)c(O)c1
+63,17,CCCCCCCCC(=O)Nc1ccc(Cl)cc1
+63,18,CCCCCCCCC(=O)c1ccc(O)c(O)c1
+63,19,CCCCCCCCC(=O)c1ccc(O)c(O)c1
+63,20,CCCCCCCCCC(=O)OC(C)(C)C
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+64,1,CC(C)C(N)c1ccccc1
+64,2,CC(C)C(N)c1ccccc1
+64,3,CC(C)C(N)c1ccccc1
+64,4,CC(C)C(CN)c1ccccc1
+64,5,CC(C)(Cc1ccccc1)Nc1ccccc1
+64,6,CC(C)(Cc1ccccc1)Nc1ccccc1
+64,7,CCC(C)CN
+64,8,CCC(C)(Cc1ccccc1)Nc1ccccc1
+64,9,CCC(C)(Cc1ccccc1)Nc1ccccc1
+64,10,CCC(C)(CC)C(N)=O
+64,11,CCC(C)(CC)C(N)=O
+64,12,CCC(C)(CC)C(N)=O
+64,13,CCC(C)(CC)C(N)=O
+64,14,CCC(C)(CC)C(N)=O
+64,15,CCC(C)(CC)C(N)=O
+64,16,CCC(C)(CC)C(N)=O
+64,17,CCC(C)(CC)C(N)=O
+64,18,CCC(C)(CC)C(N)=O
+64,19,CCC(C)(CC)C(=O)NCc1ccccc1
+64,20,CCC(C)(CC)C(=O)NCc1ccccc1
+65,0,O=C(Cc1ccccc1O)Nc1ccccc1
+65,1,O=C(Cc1ccccc1O)Nc1ccccc1
+65,2,COc1ccc(CC(=O)Nc2ccccc2)cc1
+65,3,COc1ccc(CC(=O)Nc2ccccc2)cc1
+65,4,COc1ccc(CC(=O)NCc2ccccc2)cc1
+65,5,COc1ccc(CCC(=O)O)cc1
+65,6,COc1ccc(OC)c(OC)c1CCC(N)=O
+65,7,COc1ccc(OC)c(OC)c1CCC(=O)O
+65,8,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,9,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,10,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,11,CCCCCCC(=O)NCc1ccccc1
+65,12,CCCCCCC(=O)NCc1ccccc1
+65,13,CCCCCCCC(=O)Nc1ccccc1
+65,14,CCCCCCCC(=O)NCc1ccccc1
+65,15,CCCCCCCC(=O)NCc1ccccc1
+65,16,CCCCCCCC(=O)NCc1ccccc1
+65,17,CCCCCCCCC(=O)O
+65,18,CCCCCCCCC(=O)O
+65,19,CCCCCCCCCC(=O)O
+65,20,CCCCCCCCCC(=O)O
+66,0,Clc1cccc2c(Nc3cc(-c4cccnc4)n[nH]3)ncnc12
+66,1,Clc1cccc2c(Nc3cc(-c4cccnc4)n[nH]3)ncnc12
+66,2,Clc1cccc2c(Nc3cc(-c4cccnc4)n[nH]3)ncnc12
+66,3,O=C1Cc2cccc(CNc3nc4ccccc4o3)c2N1
+66,4,O=C1Cc2cccc(CNc3nc4ccccc4o3)c2N1
+66,5,COc1ccc(CN2CCCC2c2ccccc2OC)cc1
+66,6,COc1ccc(CN2CCCC2c2ccccc2OC)cc1
+66,7,COc1ccc(CN2Cc3c(OC)cc(OC)cc3C2Cn2cncn2)cc1
+66,8,COc1ccc(CN2Cc3c(OC)cc(OC)cc3C2Cn2cncn2)cc1
+66,9,COc1ccc(CN2Cc3c(OC)cc(OC)cc3C2Cn2cncn2)cc1
+66,10,COc1ccc(CN2Cc3c(OC)cc(OC)cc3C2Cn2cncn2)cc1
+66,11,COc1ccc(CN2Cc3c(OC)cc(OC)cc3C2Cn2cncn2)cc1
+66,12,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,13,COc1ccc(CNC2=Nc3ncnn3C(c3ccccc3Cl)C2)cc1
+66,14,COc1ccc(CNC2=Nc3ncnn3C(c3ccccc3Cl)C2)cc1
+66,15,COc1ccc(CNc2c(NCc3ccccc3C)c(=O)c2=O)cc1
+66,16,COc1ccc(CNc2c(NCc3ccccc3C)c(=O)c2=O)cc1
+66,17,CCOc1ccc(CNc2nc(C(C)C)nc3ccccc23)cc1Br
+66,18,CCOc1ccc(CNc2nc(C(C)C)nc3cc4c(cc23)OCO4)cc1OC
+66,19,CCOc1cc(CNc2nc(C(C)C)nc3ccccc23)cc(Br)c1OCc1ccccc1
+66,20,CCCCNc1c(NCCc2ccccc2C)c(=O)c1=O
+67,0,O=S(=O)(NCCO)c1ccccc1
+67,1,O=C(O)C(NCCO)c1ccccc1
+67,2,O=C(O)C(NCCO)c1ccccc1
+67,3,O=C(O)C(NCCO)c1ccccc1
+67,4,O=C(O)C(NCCO)c1ccccc1
+67,5,O=C(O)C(NCCO)c1ccccc1
+67,6,O=C(O)C(CO)Nc1ccccc1
+67,7,O=C(O)CN(CCO)Cc1ccccc1
+67,8,O=C(O)CNCCO
+67,9,O=C(O)CNCCO
+67,10,O=C(O)CNCCO
+67,11,O=C(O)CCNC(=S)OCc1ccccc1
+67,12,O=C(O)CCNC(=S)OCc1ccccc1
+67,13,O=C(O)CCNCCO
+67,14,O=C(O)CCNCCO
+67,15,O=C(O)CCNCCO
+67,16,O=C(O)CCNCCO
+67,17,COC(=O)CCCOC(C)C
+67,18,COC(=O)CCCOC(C)C
+67,19,COCCC(C)NCCO
+67,20,COCCCNCC(O)CO
+68,0,CC(C)c1ccccc1Sc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2ccc(Cl)cc12
+68,1,CC(C)c1ccccc1Sc1c(C(=O)NCCN2CCOCC2)[nH]c2ccc(Cl)cc12
+68,2,CC(C)c1ccccc1Sc1c(C(=O)NCCN2CCOCC2)[nH]c2ccc(Cl)cc12
+68,3,CC(C)c1noc(-c2ccc(N3CCN(CCNS(=O)(=O)c4cccc(Cl)c4)CC3)c(F)c2)n1
+68,4,CC(C)c1noc(CN2CCN(c3cccc(Cl)c3Cl)CC2CCO)n1
+68,5,CC(C)c1noc(CN2CCN(c3cccc(Cl)c3Cl)CC2CCO)n1
+68,6,CC(C)c1noc(CN2CCN(Cc3cccc(OCc4ccc(Cl)cc4Cl)c3)CC2)n1
+68,7,CC(C)c1noc(CN2CCN(Cc3cccc(OCC(=O)Nc4ccc(Cl)cc4Cl)c3)CC2)n1
+68,8,CC(C)(Cc1noc(CN2CCN(c3cccc(Cl)c3Cl)CC2)n1)NCC(=O)Nc1ccc(Oc2ccccc2)cc1
+68,9,CCC(CC)c1nc(-c2ccc(NC(=O)NN=Cc3ccccc3Cl)cc2)no1
+68,10,CCC(CC)c1nc(-c2ccc(NC(=O)NN=Cc3ccccc3Cl)cc2)no1
+68,11,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)C1=O
+68,12,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C1=O
+68,13,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCCCO[N+](=O)[O-])c2)C1=O
+68,14,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCCCO[N+](=O)[O-])c2)C1=O
+68,15,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCCCO[N+](=O)[O-])c2)C1=O
+68,16,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCCCO[N+](=O)[O-])c2)C1=O
+68,17,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(-c3ccc(C(=O)N(C)C)c(Cl)c3)c2)C1=O
+68,18,CCC(CC)(C(=O)NCC1CC(c2cccc(Cl)c2)=NO1)c1ccc(NC(=O)COc2ccc(OCCF)cc2)c(F)c1
+68,19,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCOc1cccc(CN2CCCCC(NC(=O)C(CC)(CC)CC)C2=O)c1
+68,20,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCOc1cccc(CN2CCCCC(NC(=O)C(CC)(CC)CC)C2=O)c1
+69,0,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC2=NCCS2)cc1
+69,1,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC2=NCCS2)cc1
+69,2,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC2=NCCS2)cc1
+69,3,O=C(Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1
+69,4,O=C(Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1
+69,5,O=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1
+69,6,O=C(NCc1ccc(Cl)cc1)c1ccc(NC2=NCCS2)cc1
+69,7,O=C(NCc1ccc(Cl)cc1)c1nc2ccccc2s1
+69,8,O=C(NCCN1CCOCC1)c1ccc(Br)cc1
+69,9,COC(=O)CNc1nc2ccc(Cl)cc2s1
+69,10,COC(=O)CNc1nc2ccc(Cl)cc2s1
+69,11,COC(=O)CNc1nc2ccc(Cl)cc2s1
+69,12,COC(=O)CNc1nc2ccc(Cl)cc2s1
+69,13,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,14,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,15,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,16,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,17,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,18,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,19,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,20,CC(C)(C)NC(=O)Cn1nc(-c2ccccc2)oc1=O
+70,0,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,1,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,2,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,3,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,4,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,5,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,6,O=C(Nc1ccc(O)cc1)c1ccccc1
+70,7,O=C(Nc1ccc(O)cc1)C(F)(F)F
+70,8,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+70,9,O=C(Nc1cccc2ccccc12)C(F)(F)F
+70,10,O=C(Nc1cccc2ccccc12)C(F)(F)F
+70,11,O=C(NCP(=O)(O)O)c1ccccc1
+70,12,O=C(NCP(=O)(O)O)c1ccccc1
+70,13,O=C(NCP(=O)(O)O)c1ccccc1
+70,14,O=C(NCP(=O)(O)O)c1ccccc1
+70,15,O=C(NCCO)P(=O)(O)O
+70,16,C=CC(=O)Nc1ccc(O)cc1
+70,17,C=CC(=O)Nc1ccc(O)cc1
+70,18,C=CC(=O)NC1=CC=CC(O)C1
+70,19,CC(C)NCP(=O)(O)O
+70,20,CC(C)NCP(=O)(O)O
+71,0,CSc1ccc(Cl)cc1
+71,1,CSc1ccc(Cl)cc1
+71,2,CSc1ccc(Cl)cc1
+71,3,O=c1[nH]c(-c2ccccc2)cs1
+71,4,O=c1[nH]c(-c2ccccc2)cs1
+71,5,CN1CCN(c2ccc(Cl)cc2)CC1
+71,6,CN1CCN(c2ccc(Cl)cc2)CC1
+71,7,CN1CCN(c2ccc(Cl)cc2)CC1
+71,8,CN1CCN(Cc2ccccc2)CC1
+71,9,CN1C=CSC1c1ccccc1
+71,10,CN1C=CSC1c1ccccc1
+71,11,CN1C=CSC1c1ccccc1
+71,12,CN1C=CSC1c1ccccc1
+71,13,CN1C=CSC1c1ccccc1
+71,14,CN1C=CSC1c1ccccc1
+71,15,CN1C=CSC1c1ccccc1
+71,16,CC1=CSC(C)N1c1ccccc1
+71,17,CC(=Cc1ccccc1)c1ccccc1
+71,18,CC(=Cc1ccccc1)c1ccccc1
+71,19,CC(=Cc1ccccc1)c1ccccc1
+71,20,CC(=O)NCc1ccccc1
+72,0,O=S(=O)(c1ccccc1Cl)n1cccn1
+72,1,O=S(=O)(c1ccccc1Cl)n1cccn1
+72,2,O=C(O)c1cccc(Cl)c1
+72,3,O=C(O)c1cccc(Cl)c1
+72,4,O=C(O)c1ccccc1Cl
+72,5,O=C(O)c1ccccc1Cl
+72,6,O=C(O)c1ccccc1Cl
+72,7,O=C(O)c1ccccc1Cl
+72,8,O=C(O)c1ccccc1Cl
+72,9,O=C(O)c1ccccc1Cl
+72,10,O=C(O)c1ccccc1Cl
+72,11,O=C(O)c1ccccc1Cl
+72,12,O=C(COc1ccccc1)N1CCOCC1
+72,13,O=C(COc1ccccc1)N1CCOCC1
+72,14,O=C(COc1ccccc1)N1CCOCC1
+72,15,O=C(COc1ccccc1)N1CCOCC1
+72,16,O=C(COc1ccccc1)N1CCOCC1
+72,17,C=CC(=O)O
+72,18,C=CC(=O)O
+72,19,C=CC(=O)O
+72,20,C=CC(=O)O
+73,0,OC(Cn1cccn1)C(F)(F)F
+73,1,OC(CNc1cccnc1)c1ccc(F)cc1
+73,2,OC(CNc1cccnc1)c1ccc(F)cc1
+73,3,S=C(NCc1ccco1)Nc1cccnc1
+73,4,S=C(NCc1ccco1)Nc1cccnc1
+73,5,S=C(NCc1ccco1)Nc1cccnc1
+73,6,S=C(NCc1ccco1)Nc1cccnc1
+73,7,S=C(NCc1ccco1)Nc1cccnc1
+73,8,S=C(NCc1ccco1)Nc1cccnc1
+73,9,S=C(NCc1ccco1)Nc1cccnc1
+73,10,S=C(NCc1ccco1)Nc1cccnc1
+73,11,CC(C)NCC(O)COc1cccnc1
+73,12,CC(C)NCC(O)COc1cccnc1
+73,13,CC(C)NCC(O)COc1cccnc1
+73,14,CC(C)CNC(C)CO
+73,15,CC(C)CNC(C)CO
+73,16,CC(CO)NCC(C)(C)N1CCOCC1
+73,17,CCC(CO)NC(C)CN
+73,18,CCC(CO)NCC(N)=O
+73,19,CCC(CO)NCC(N)=O
+73,20,CCC(CO)NCC(N)=O
+74,0,CS(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
+74,1,CS(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
+74,2,CS(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
+74,3,CS(=O)(=O)Nc1ccc(C2=NCCN2)cc1
+74,4,CS(=O)(=O)Nc1ccc(C2=NCCN2)cc1
+74,5,CS(=O)(=O)Nc1ccc(C2=NCCN2)cc1
+74,6,CS(=O)(=O)Nc1ccccc1C1=NCCN1
+74,7,CSC(=Cc1ccccc1Cl)c1nc2ccccc2[nH]1
+74,8,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,9,O=C(NN=Cc1ccccc1Cl)c1ccccn1
+74,10,O=C(NN=Cc1ccccc1)c1ccccn1
+74,11,O=C(NN=Cc1ccccc1)c1ccccn1
+74,12,O=C(NN=Cc1ccccc1)c1ccccn1
+74,13,O=C(NN=Cc1ccccc1)c1ccccn1
+74,14,O=C(NN=Cc1ccccc1)c1ccc2ccccc2n1
+74,15,CN(C)CC=Cc1ccc2ccccc2c1
+74,16,CN(C)CC=Cc1ccc2ccccc2c1
+74,17,CN(C)CC=Cc1ccc2ccccc2c1
+74,18,CN(C)CC=Cc1cccc2ccccc12
+74,19,CN(C)CC=Cc1cccc2ccccc12
+74,20,CN(C)CC=Cc1cccc2ccccc12
+75,0,O=S(=O)(Nc1ccccc1Cl)c1c(F)cccc1F
+75,1,O=S(=O)(Nc1ccccc1Cl)c1ccccc1F
+75,2,O=S(=O)(Nc1ccccc1Cl)c1ccccc1F
+75,3,O=S(=O)(Nc1ccccc1F)c1ccccc1Cl
+75,4,O=S(=O)(Nc1ccccc1F)c1ccccc1Cl
+75,5,O=S(=O)(Nc1ccccc1F)c1ccccc1Cl
+75,6,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,7,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,8,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,9,O=C(Nc1ccccc1F)c1ccccc1Cl
+75,10,O=C(Nc1ccccc1F)c1ccccc1Cl
+75,11,O=C(Nc1ccccc1F)c1ccccc1Cl
+75,12,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,13,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,14,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,15,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,16,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,17,O=C(NCc1c(F)cccc1F)Oc1ccccc1
+75,18,CNC(=O)COc1c(F)cccc1F
+75,19,CNC(=O)COc1c(F)cccc1F
+75,20,CNC(=O)COc1c(F)cccc1F
+76,0,O=C(C=Cc1ccccc1)c1ccccc1
+76,1,O=C(C=Cc1ccccc1)c1ccccc1
+76,2,O=C(C=Cc1ccccc1)c1ccccc1
+76,3,O=C(C=Cc1ccccc1)c1ccccc1
+76,4,O=C(C=Cc1ccccc1)c1ccccc1
+76,5,O=C(C=Cc1ccccc1)c1ccccc1
+76,6,O=C(C=Cc1ccccc1)c1ccccc1
+76,7,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,8,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,9,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,10,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,11,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,12,C=C(C)C=CCC(C)C
+76,13,C=C(C)C=CCC(C)C
+76,14,C=CC=CCCCC
+76,15,C=CC=CCCCC
+76,16,C=CC=CCCCC
+76,17,C=CC=CC(C)CCC
+76,18,C=CC=CC(C)CCCC
+76,19,C=CC=CC(C)CCCC
+76,20,CCCCC=CCCCC
+77,0,O=S(=O)(c1ccccc1Cl)N1CCCC(c2ccccc2)C1
+77,1,O=S(=O)(c1ccccc1Cl)N1CCCC(c2ccccc2)C1
+77,2,O=S(=O)(c1ccccc1Cl)N1CCCC(c2ccccc2)C1
+77,3,O=S(=O)(c1ccccc1Cl)N1CCCC(c2ccccc2)C1
+77,4,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1
+77,5,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1
+77,6,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1
+77,7,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1
+77,8,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,9,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,10,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,11,O=C(CCc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,12,O=C(CCc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,13,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,14,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,15,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,16,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,17,O=C(CCCOc1ccccc1)N1CCN(c2c(Cl)c(Cl)cc(Cl)c2Cl)CC1
+77,18,O=C(CCCO)NN=Cc1ccccc1Cl
+77,19,O=C(CCCO)NN=Cc1ccccc1Cl
+77,20,O=C(CCCc1ccccc1)NC(c1ccccc1)c1ccco1
+78,0,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,1,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,2,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,3,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,4,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,5,O=C(COc1ccc(Cl)cc1)Nc1ccccn1
+78,6,O=C(COc1ccccc1)Nc1ccccn1
+78,7,O=C(COc1ccccc1)Nc1ccccn1
+78,8,O=C(COc1ccccc1)Nc1ccccn1
+78,9,O=C(COc1ccccc1)Nc1ccccn1
+78,10,O=C(COc1ccccc1)Nc1ccccn1
+78,11,O=C(Cc1ccccc1)Nc1cccnc1
+78,12,O=C(CCO)Nc1ccc(Cl)cc1
+78,13,COC(=O)CCn1cccn1
+78,14,CC(C)(C)C(=O)Nc1ccccn1
+78,15,CC(C)(C)C(=O)Nc1ccccn1
+78,16,CC(C)(C)C(=O)Nc1ccccn1
+78,17,CC(C)(C)CC(O)(c1ccccc1)c1ccncc1
+78,18,CC(C)(C)CC(O)(c1ccccc1)c1ccncc1
+78,19,CC(C)(C)CC(=O)Nc1cccnc1
+78,20,CC(C)(C)CC(=O)Nc1cccnc1
+79,0,O=C(CSc1ccccc1Cl)c1ccccc1
+79,1,O=C(CSc1ccccc1Cl)c1ccccc1
+79,2,O=C(CSc1ccccc1)c1ccccc1
+79,3,O=C(CSc1ccccc1)c1ccccc1
+79,4,O=C(CSc1ccccc1)c1ccccc1
+79,5,O=C(CSc1ccccc1)c1ccccc1
+79,6,O=C(CSc1ccccc1)c1ccccc1
+79,7,O=C(CSCc1ccccc1)c1ccccc1
+79,8,O=C(CSCc1ccccc1)c1ccccc1
+79,9,COC(=O)Cc1csc2ccccc12
+79,10,COC(=O)CCc1ccccc1
+79,11,COC(=O)CCc1ccccc1
+79,12,COC(=O)CCc1ccccc1
+79,13,COC(=O)CCc1ccccc1
+79,14,CCOC(=O)CCC(=O)c1ccccc1
+79,15,CCOC(=O)CCC(C)C
+79,16,CCOC(=O)CCC(C)C
+79,17,CC(C)=CCCC1(C)C=CC=CO1
+79,18,CC(C)(C)SCCC(=O)c1ccccc1
+79,19,CC(C)(C)C=CC(=O)c1ccccc1
+79,20,CC(C)(C)C=CC(=O)c1ccccc1
+80,0,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,1,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,2,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,3,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,4,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,5,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,6,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,7,O=S(=O)(c1ccccc1Cl)N1CCN(Cc2ccccc2)CC1
+80,8,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,9,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,10,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,11,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,12,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,13,O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
+80,14,O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
+80,15,O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
+80,16,O=C(O)C=Cc1c(Cl)ccc(Cl)c1[N+](=O)[O-]
+80,17,O=C(O)C=CC(=O)c1ccccc1
+80,18,O=C(C=Cc1ccccc1)NC(=O)c1cccs1
+80,19,O=C(C=Cc1ccccc1)NCc1ccco1
+80,20,O=C(O)CNC(=O)C=Cc1ccccc1
+81,0,O=C(Oc1cccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)c1)c1ccccc1
+81,1,O=C(Oc1cccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)c1)c1ccccc1
+81,2,O=C(Oc1cccc(Nc2nccc(-c3ccccc3)n2)c1)c1ccc(Cl)cc1
+81,3,O=C(Oc1cccc(Nc2ncccn2)c1)c1ccc(Cl)cc1
+81,4,O=C(Oc1cccc(Nc2ncccn2)c1)c1ccc(Cl)cc1
+81,5,N#Cc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1
+81,6,COc1cccc(NC(=O)c2ccc(Oc3ncccn3)cc2)c1
+81,7,COc1cccc(NC(=O)c2ccc(Oc3ncccn3)cc2)c1
+81,8,COc1cccc(NC(=O)c2ccc(Oc3ncccn3)cc2)c1
+81,9,COc1cccc(NC(=O)c2ccc(Oc3ncccn3)cc2)c1
+81,10,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c1
+81,11,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c1
+81,12,COCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
+81,13,COCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
+81,14,COCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
+81,15,COCCNC(=O)c1cc(N(CCCl)CCCl)ccc1O
+81,16,CCOc1ccccc1NC(=O)CN(C)Cc1ccc(OC)cc1
+81,17,CCOc1ccccc1NC(=O)CN(C)Cc1ccc(OC)cc1
+81,18,CCOc1ccccc1NC(=O)CCN(C)S(=O)(=O)c1ccc(C)cc1
+81,19,CCOC(=O)CNC(=O)c1cccc2ccc(OC)cc12
+81,20,CCOC(=O)CNC(=O)c1ccc(N(C)C)c2ccccc12
+82,0,c1cncc(Oc2ccc(-c3cccs3)cc2)c1
+82,1,c1cncc(Oc2ccc(-c3cccs3)cc2)c1
+82,2,c1cncc(Oc2ccc(-c3cccs3)cc2)c1
+82,3,c1ccc(-c2ccc(Oc3cccnc3)cc2)nc1
+82,4,c1ccc(-c2ccc(Oc3cccnc3)cc2)nc1
+82,5,c1ccc(-c2ccc(Oc3cccnc3)cc2)nc1
+82,6,c1ccc(-c2ccc(Oc3cccnc3)cc2)nc1
+82,7,c1ccc(-c2ccc(Oc3cccnc3)cc2)nc1
+82,8,c1ccc(Oc2ccc(-c3ccccn3)cc2)cc1
+82,9,O=C(c1ccccc1)c1cccc(-n2cccc2)c1
+82,10,O=C(c1ccccc1)c1cccc(-n2cccc2)c1
+82,11,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,12,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,13,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,14,COc1cccc(C=Cc2ccccc2)c1
+82,15,Clc1cccc(CNc2ccccc2)c1
+82,16,Clc1cccc(CNc2ccccc2)c1
+82,17,Clc1cccc(CNCc2ccccc2)c1
+82,18,Clc1cccc(CNCc2ccccc2)c1
+82,19,Clc1ccccc1CNCc1ccccc1
+82,20,Clc1ccccc1CNCc1ccccc1
+83,0,O=C(CSc1ncccc1Cl)N1CCOCC1
+83,1,O=C(CSc1ncccc1Cl)N1CCOCC1
+83,2,O=C(CSc1ncccc1Cl)N1CCOCC1
+83,3,O=C(CSc1ncccc1Cl)N1CCOCC1
+83,4,O=C(CSc1ncccc1Cl)N1CCOCC1
+83,5,O=C(CSc1ncccc1Cl)N1CCOCC1
+83,6,O=C(CSc1nccc(Cl)n1)N1CCOCC1
+83,7,O=C(CSc1nccc(Cl)n1)N1CCOCC1
+83,8,O=C(CSc1nnsc1-c1ccncc1)N1CCOCC1
+83,9,S=C(Cc1cccnc1Cl)N1CCOCC1
+83,10,C=CC(C#N)(C#N)N(C)C
+83,11,C=CC(C#N)(C#N)Nc1ccccn1
+83,12,C=CC(C=CC(F)(F)F)=NN1CCOCC1
+83,13,C=CC(C)=CC(=O)Nc1ccccn1
+83,14,CC(C)CCn1nnc(-c2ccco2)n1
+83,15,CC(C)CCn1nnc(-c2ccco2)n1
+83,16,CC(C)CCN=C(C1CC1)C(F)(F)F
+83,17,CCCCP(=O)(O)C(CCl)C(C)C
+83,18,CCCCP(=O)(O)C(CCl)C(C)C
+83,19,CCCCP(=O)(O)C(CC1CC1)n1cncn1
+83,20,CCCCP(=O)(O)CC(Cl)(Cl)Cl
+84,0,O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1
+84,1,O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1
+84,2,O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1
+84,3,O=C(Nc1ccc(Cl)cc1)OCc1cccc(Cl)c1
+84,4,O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1
+84,5,O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1
+84,6,COc1c(Cl)c(-c2ccccc2)c(Cl)c(OC)c1OC
+84,7,COc1c(Cl)c(-c2ccccc2)c(OC)c(OC)c1OC
+84,8,COc1c(Cl)c(CCl)c(OC)c(OC)c1OC
+84,9,COc1c(Cl)c(OC)c(OC)c(O)c1CCl
+84,10,COc1c(Cl)c(OC)c(OC)c(O)c1CCl
+84,11,COc1c(Cl)c(OC)c(OC)c(O)c1CCl
+84,12,CCN(CC)Cc1cc(Cl)ccc1O
+84,13,CCN(CC)Cc1cc(Cl)ccc1O
+84,14,CCNC(=O)c1c(O)c(Cl)c(Cl)c(Cl)c1O
+84,15,CCNC(=O)CSc1c(Cl)ccc(Cl)c1Cl
+84,16,CCNC(=O)COc1cccc(Cl)c1
+84,17,CCNC(=O)COc1cccc(Cl)c1
+84,18,CCNC(=O)Cc1cccc(Cl)c1
+84,19,CCNC(=O)Cc1c(Cl)cc(Cl)c(Cl)c1O
+84,20,CCNC(=O)Cc1c(Cl)cc(Cl)c(Cl)c1O
+85,0,O=S(=O)(c1cnn2c1CCc1ccc(Cl)cc1-2)c1cccc2cccnc12
+85,1,O=S(=O)(c1cnn2c1CCc1ccc(Cl)cc1-2)c1cccc2cccnc12
+85,2,O=S(=O)(c1cnn2cc(Cl)cnc12)N1CCCc2ccccc21
+85,3,O=C(Oc1ccc2c(c1)c(Cl)c(Cl)n2Cc1ccccc1)c1ccco1
+85,4,O=C(Oc1ccc2c(c1)c(Cl)c(Cl)n2Cc1ccccc1)c1ccco1
+85,5,O=C(Oc1[nH]c2ccccc2c1-c1ccc(Cl)cc1)c1ccc(Br)o1
+85,6,O=C(Oc1[nH]c2ccccc2c1-c1ccc(Cl)cc1)c1ccc(Br)o1
+85,7,O=C(Oc1[nH]c2ccccc2c1-c1ccc(Cl)cc1)c1ccc(Br)o1
+85,8,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,9,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,10,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,11,O=C(O)c1[nH]c2cc(Br)cc(Br)c2c1Cl
+85,12,O=C(c1cc2cc(Cl)ccc2o1)N1CCC(Oc2ccccn2)CC1
+85,13,O=C(c1cc2cc(Cl)ccc2o1)N1CCC(Oc2ccccn2)CC1
+85,14,O=C(c1cc2cc(Cl)ccc2o1)N1CCC(Oc2ccccn2)CC1
+85,15,O=C(c1cc2ccccc2o1)N1C2CCC1CC(Oc1cccnc1)C2
+85,16,COC1C(O)C2C(=O)CC(=O)CC2OC1C1Cc2ccc(Cl)cc2-c2ncccc2C1
+85,17,COC1C(CO)OC(OC2CCCc3cc(Cl)ccc32)C(O)C1O
+85,18,COCC(=O)N1CC(c2ccc(Br)o2)C2COc3ccccc3C21
+85,19,COCC(=O)N1CC(COC)C2CC(O)C(O)CC21
+85,20,COCC(=O)N1CC2CCN(C3CCOCC3)CC2(CO)C1
+86,0,O=C1CCc2cc3[nH]cnc3cc2N1
+86,1,O=C1CCc2cc(S(=O)(=O)c3ccccc3)ccc2N1
+86,2,O=C1CCc2cc(S(=O)(=O)c3ccccc3)ccc2N1
+86,3,O=C1CCc2cc(S(=O)(=O)c3ccccc3)ccc2N1
+86,4,O=C(Nc1ccc(Sc2ccccc2)cc1)c1ccncc1
+86,5,O=C(Nc1ccc(Sc2ccccc2)cc1)c1ccncc1
+86,6,O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccn1
+86,7,O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccn1
+86,8,O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccn1
+86,9,O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccn1
+86,10,O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccn1
+86,11,O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1
+86,12,O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1
+86,13,O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1
+86,14,COc1ccccc1-c1ccc(S(N)(=O)=O)cc1
+86,15,COc1ccccc1CSc1ccc(C)cc1
+86,16,COc1ccccc1C=NNC(=O)c1ccccc1
+86,17,COc1ccccc1C=NNC(=O)c1ccccc1
+86,18,COc1ccccc1C=NNC(=O)c1ccccc1
+86,19,COc1ccccc1C=NNC(=O)c1ccccc1
+86,20,C=CCSC(C)(c1ccccc1)c1ccccc1
+87,0,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1cccnc1
+87,1,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
+87,2,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
+87,3,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
+87,4,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
+87,5,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccccc1
+87,6,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccccc1
+87,7,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccccc1
+87,8,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccccc1
+87,9,O=C(CSCc1ccccc1)Nc1ccc(Cl)cc1
+87,10,O=C(CSCc1ccccc1)Nc1ccc(Cl)cc1
+87,11,O=C(CSCc1ccccc1)NC(=S)Nc1ccccc1
+87,12,COc1cc(OC)c(OC)c(C=NNC(N)=S)c1OC
+87,13,COc1c(O)cc([N+](=O)[O-])c(OC)c1C=NNC(N)=S
+87,14,C=CCN(CC=C)CC(O)c1ccccc1
+87,15,C=CCN(CC=C)CC(O)c1ccccc1
+87,16,C=CCN(CC=C)CC(O)c1ccccc1
+87,17,C=CCN(CC=C)CC(O)c1ccccc1
+87,18,C=CCNC(=O)CC(O)c1ccccc1
+87,19,C=CCNC(=O)CC(O)c1ccccc1
+87,20,C=CCNC(=O)CC(O)(c1ccccc1)c1ccccc1
+88,0,O=S(=O)(c1cccc(-c2nc3cc(Cl)ccc3o2)c1)N1CCN(c2ccccc2)CC1
+88,1,O=S(=O)(c1cccc(-c2nc3cc(Cl)ccc3o2)c1)N1CCN(c2ccccc2)CC1
+88,2,O=C(CN1CCC(c2cccc(Br)c2)CC1)N1CCN(c2ccc(F)cc2)CC1
+88,3,O=C(CSc1cccc(C(=O)N2CCOCC2)c1)Nc1cccc(Cl)c1
+88,4,O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)NCc1ccco1
+88,5,O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)NCC1CCCO1
+88,6,O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)NCC1CCCO1
+88,7,O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)NCC1CCCO1
+88,8,O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccccc1
+88,9,O=C(CSc1cccc(C(F)(F)F)c1)NNC(=O)c1ccc(Br)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cbc94eaae619b9fb17053b8cb737b087028ce28b
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_3.csv
@@ -0,0 +1,2101 @@
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+40,4,CCCCN1C(=O)NC2(CCOC2)C(O)C1=O
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+49,3,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC=CC=CC=CC=CC(O)CC(C)N
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+49,8,CC(C)N(CCO)CCCNc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
+49,9,CC(C)N(CCO)CCCNc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
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+49,12,CC(C)N(CCO)CCCNc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
+49,13,CC(C)N(CCO)CCCNc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
+49,14,CC(C)N(CCO)CCCNc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
+49,15,COC(=O)C(CO)NCCCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(Cl)cc2)c(=O)n1C
+49,16,COC(=O)C(CO)NCCCN=Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+49,17,COC(=O)C(CO)NCCCN=Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+49,18,COC(=O)C(CO)NCCCN=Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
+49,19,COC(=O)C(CO)NCCCNc1ccc(C=NNC(=O)c2ccc(OC)cc2)cc1
+49,20,COC(=O)C(CS)NCCCNCc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
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+52,0,CCCCCCCCCC(=O)Nc1cc2c(cc1C)OCCCO2
+52,1,CCCCCCCCCC(=O)Nc1cc2c(cc1C)OCCCO2
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..55d181e00cbdc796c6f37b1daebab19baac25956
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_4.csv
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+9,2,Oc1cc(Cl)ccc1N1CCSC1=S
+9,3,Oc1cc(N2CCSC2=S)c(O)cc1Cl
+9,4,Oc1cc(N2CCSC2=S)c(O)cc1Cl
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+9,8,CC(CN=Nc1ccccc1)OCP(=O)(O)O
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+9,12,CC1(CN=C=S)OOC2(CCCCC2)OO1
+9,13,CC1(CN=C=S)OOC2(CCCCC2)OO1
+9,14,CC1(CN=C=S)OOC2(CCCCC2)OO1
+9,15,CC1(CN=C=S)OOC2(CCCCC2)OO1
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+10,5,O=C(CCc1ccccc1)c1nsnc1O
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+10,7,O=C(CCc1ccccc1)C(Cl)(CO)P(=O)(O)O
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+10,9,OCC1(CCCC(F)(F)F)CC1
+10,10,FC(F)(F)CCCCC(Br)c1ccccc1
+10,11,OC(CCCCC(F)(F)F)(c1ccccc1)C1CC1
+10,12,OCC1(CCCCC(F)(F)F)CC1
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+11,3,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,4,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,5,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,6,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,7,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,8,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,9,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
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+11,11,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,12,O=C(C=Cc1ccccc1Cl)c1ccccc1O
+11,13,O=C(CC(=O)c1ccccc1Cl)Nc1ccccc1Cl
+11,14,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,15,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,16,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,17,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,18,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,19,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,20,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
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+12,1,O=C(COc1ccccc1)c1ccccc1[N+](=O)[O-]
+12,2,O=C(COc1ccccc1)c1ccccc1[N+](=O)[O-]
+12,3,O=C(COc1ccccc1)c1ccccc1[N+](=O)[O-]
+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,10,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,11,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,12,O=C(CCc1ccccc1)Oc1ccccc1
+12,13,O=C(CCc1ccccc1)Oc1ccccc1
+12,14,O=C(CCc1ccccc1)Oc1ccccc1
+12,15,O=C(CCc1ccccc1)Oc1ccccc1
+12,16,O=C(CCc1ccccc1)Oc1ccccc1
+12,17,O=C(CCc1ccccc1)OCc1ccccc1
+12,18,O=C(CCc1ccccc1)Nc1c(S)cccc1[N+](=O)[O-]
+12,19,O=C(CCc1ccccc1)Nc1c(S)cccc1[N+](=O)[O-]
+12,20,O=C(CCCc1ccccc1)Nc1c(S)cccc1[N+](=O)[O-]
+13,0,COc1ccc(-c2cc3c(c(-c4cc(Cl)cc(Cl)c4)c2O)C(=O)c2ccccc2C3=O)cc1
+13,1,COc1ccc(-c2ccccc2-c2cc(Cl)cc(Cl)c2O)c(OC)c1
+13,2,COc1ccc(-c2cc3c(cc2-c2cc(Cl)cc(Cl)c2)OCO3)cc1OC
+13,3,COc1ccc(-c2cc3c(cc2-c2cc(Cl)cc(Cl)c2)OCO3)cc1OC
+13,4,COc1ccc(-c2cc3c(cc2-c2cc(Cl)cc(Cl)c2)OCO3)c(C)c1
+13,5,COc1ccc(-c2cc3c(cc2C#N)C(C)(C)CCC3)cc1OC
+13,6,COc1ccc(C2=CC(c3ccccc3Cl)NC(=O)N2)cc1OC
+13,7,COc1ccc(C2=CC(c3ccccc3Cl)NC(=O)N2)cc1OC
+13,8,COc1ccc(C2=CC(c3ccccc3C)NC(=O)N2)c(OC)c1
+13,9,Cc1ccc(-c2cc3c(cc2C#N)C(C)(C)CCC3(C)C)cc1
+13,10,Cc1ccc(-c2cc3c(cc2C#N)C(C)(C)CCC3(C)C)cc1
+13,11,Cc1ccc(-c2cc3c(cc2Cc2cccc(Cl)c2)OCO3)cc1
+13,12,Cc1ccc(-c2cnc(-c3ccccc3C)nc2-c2ccccc2Cl)cc1
+13,13,CC(C)c1ccc(-c2ccccc2C#N)c(C(C)C)c1
+13,14,CC(C)c1ccc(-c2ccccc2C#N)c(C(C)C)c1
+13,15,CC(C)c1ccc(-c2ccccc2C#N)c(C(C)C)c1
+13,16,CC(C)c1ccc(-c2ccccc2CC#N)cc1
+13,17,CC(C)c1ccc(Cc2ccccc2C#N)cc1
+13,18,CC(C)c1ccc(Cc2ccccc2C#N)cc1
+13,19,CC(C)c1ccc(CCc2ccccc2C#N)cc1
+13,20,CC(C)c1ccc(CCc2nnc(-c3ccccc3Cl)[nH]2)cc1
+14,0,C=C(C)C12COCC1C2
+14,1,C=C(C)CBr
+14,2,C=C(C)CBr
+14,3,C=C(C)CBr
+14,4,C=C(Cc1c(Cl)cccc1Cl)C1COCC1=O
+14,5,C=C(Cc1c(Cl)cccc1Cl)C1COCC1=O
+14,6,CN(C)CCc1ccccc1Cl
+14,7,CN(C)CCCP(=O)(O)O
+14,8,CN(C)CCCP(=O)(O)O
+14,9,CN(C)CCCP(=O)(O)O
+14,10,CN(C)CCCP(=O)(O)O
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+14,12,CN(C)CCCP(=O)(O)O
+14,13,CN(C)CCCP(=O)(O)O
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+14,15,CN(C)CCCCP(=O)(O)O
+14,16,CN(C)CCCCP(=O)(O)O
+14,17,CN(C)CCCCP(=O)(O)O
+14,18,CN(C)CCCCP(=O)(O)O
+14,19,CN(C)CCCCP(=O)(O)O
+14,20,CN(C)CCCCCP(=O)(O)O
+15,0,O=C(C=Cc1ccccc1)COc1ccc(F)cc1
+15,1,O=C(Cc1cccc(O)c1)Nc1ccc(F)cc1
+15,2,O=C(Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
+15,3,O=C(Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
+15,4,O=C(Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
+15,5,O=C(Cc1ccccc1)NCc1ccc(O)cc1
+15,6,O=C(Cc1ccccc1)NCc1ccc(O)cc1
+15,7,O=C(Cc1ccccc1)NCc1ccc(O)cc1
+15,8,O=C(Cc1ccccc1)NCc1ccc(O)cc1
+15,9,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
+15,10,O=C(CCc1ccccc1)NCc1ccc(O)cc1
+15,11,O=C(CCc1ccccc1)NCCS(=O)(=O)Nc1ccccc1
+15,12,O=C(CCC(=O)Nc1ccccc1)NCc1ccc(F)cc1
+15,13,O=C(CCC(=O)Nc1ccccc1)NCc1ccc(F)cc1
+15,14,O=C(CCC(=O)Nc1ccc(F)cc1)NCc1ccccc1
+15,15,O=C(CCCc1ccccc1)NCCSc1nnnn1-c1ccccc1
+15,16,O=C(CCCc1ccccc1)NCCSc1nnnn1-c1ccccc1
+15,17,O=C(CCCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
+15,18,O=C(CCCCc1ccccc1)NCCSc1ccccc1
+15,19,O=C(CCCCCNC(=O)c1ccccc1)Nc1ccccc1
+15,20,O=C(CCCCCNC(=O)c1ccccc1)Nc1ccccc1
+16,0,COc1ccc2c(c1)C(O)C(Cl)c1nsnc1-2
+16,1,COc1ccc2c(c1)C(O)C(Cl)c1nsnc1-2
+16,2,COc1ccc2c(O)nccc2c1OC
+16,3,COc1ccc2c(O)nccc2c1OC
+16,4,COc1ccc2c(O)nccc2c1OC
+16,5,COc1ccccc1-c1n[nH]c(O)c1OC
+16,6,COc1ccccc1-c1cc(O)n(-c2c(Cl)cccc2Cl)n1
+16,7,COc1ccccc1-c1cc(O)n(-c2c(Cl)cccc2Cl)n1
+16,8,COc1ccccc1-c1cc(O)n(-c2c(F)cccc2F)n1
+16,9,COc1ccccc1-c1n[nH]c(O)c1C#N
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+16,13,COc1ccccc1C(=O)Nc1cccnc1O
+16,14,COc1ccccc1C(=O)Nc1cccnc1O
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+16,16,COc1ccccc1C(=O)Nc1cccnc1O
+16,17,COc1ccccc1C(=O)Nc1cccnc1O
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+17,1,CN(C)CCCC(=O)OCc1cc(Cl)c(Cl)c(Cl)c1
+17,2,CN(C)CCCCC(=O)O
+17,3,CN(C)CCCCC(=O)O
+17,4,CN(C)CCCCC(=O)O
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+17,6,CN(C)CCCCCCOP(=O)(O)O
+17,7,CN(C)CCCCCCOP(=O)(O)O
+17,8,CN(C)CCCCCCOP(=O)(O)O
+17,9,CN(C)CCCCCC(=O)O
+17,10,CN(C)CCCCCCC(=O)O
+17,11,CN(C)CCCCCCC(=O)O
+17,12,CN(C)CCCCCCC(=O)O
+17,13,CN(C)CCCCCCCC(=O)O
+17,14,CN(C)CCCCCCCC(=O)O
+17,15,CN(C)CCCCCCCCC(=O)O
+17,16,CN(C)CCCCCCCCC(=O)O
+17,17,CN(C)CCCCCCCCCC(=O)O
+17,18,CN(C)CCCCCCCCCCc1ccccc1
+17,19,CN(C)CCCCCCCCCCc1ccccc1
+17,20,CN(C)CCCCCCCCCCCC(=O)O
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+18,1,O=C1CC(=O)c2cc(-c3ccc(O)c(Br)c3)ccc21
+18,2,O=C1CC(=O)c2cc(-c3ccc(O)c(I)c3)ccc21
+18,3,O=C1CC(c2ccc(I)cc2)CC(O)=C1O
+18,4,O=C1CC(c2ccc(I)cc2)CC(O)=C1O
+18,5,O=C1NC(=O)C2(CCCc3c2cc(O)c(O)c3I)C1c1ccc(I)cc1
+18,6,O=C1NC(=O)C2(CCCc3c2cc(O)c(O)c3I)C1c1ccc(I)cc1
+18,7,O=C1NC(=O)C2(CCCc3c2cc(O)c(O)c3I)C1c1ccc(I)cc1
+18,8,O=C1CC(Cc2ccc(O)c(I)c2)C(=O)N1
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+18,10,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCc1ccc(I)cc1
+18,11,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCc1ccc(I)cc1
+18,12,O=C(C=Cc1ccc(I)cc1)Nc1ccc(C(=O)O)cc1F
+18,13,O=C(C=Cc1ccc(I)cc1)Nc1ccc(C(=O)c2ccc(F)cc2)cc1
+18,14,O=C(C=Cc1ccc(I)cc1)Nc1ccc(C(=O)c2ccc(F)cc2)cc1
+18,15,O=C(C=Cc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)NO
+18,16,O=C(C=Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)Nc1ccc(F)cc1F
+18,17,O=C(C=Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)Nc1ccc(F)cc1F
+18,18,O=C(CCc1ccc(I)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
+18,19,O=C(CCc1ccc(I)cc1)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
+18,20,O=C(CCc1ccc(I)cc1)Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
+19,0,COc1cc(Br)cc2c3c(oc12)C(=O)c1ccccc1C3=O
+19,1,COc1cc(Br)cc2c3c(oc12)C(=O)c1ccccc1C3=O
+19,2,COc1cc(Br)cc2c3c(oc12)C(=O)c1ccccc1C3=O
+19,3,COc1cc(Br)cc2cc(C(=O)O)oc12
+19,4,COc1cc(Br)cc2cc(C(=O)O)oc12
+19,5,COc1cc(Br)ccc1OC(=O)C1CC1
+19,6,COc1cc(Br)ccc1OC(C)C(=O)O
+19,7,COc1cc(Br)c(OC)c(C(=O)OC2CCCC2)c1
+19,8,COc1cc(Br)c(OC)c(C=NOC(C)=O)c1
+19,9,COc1cc(Br)c(OC)c(C=NNC(N)=O)c1
+19,10,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,11,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,12,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,13,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,14,COc1cc(C=NNC(=O)c2ccco2)cc(OC)c1OC
+19,15,COc1cc(C=NNC(=O)c2ccco2)cc(OC)c1OC
+19,16,COC(=O)CSc1nnnn1C1CCc2ccccc2C12CCCCC21CCCCC1(C)C
+19,17,COC(=O)CSc1nnnn1C1CCc2ccccc2C12CCCCC21CCCCC1(C)C
+19,18,COC(=O)CSc1nnnn1C1CCC(C)CC1
+19,19,COC(=O)CSc1nnnn1C1CCC(C)CC1
+19,20,S=C(NCCSC1CCCCC1)Nc1ccc(Cl)cc1
+20,0,O=C1c2ccc(Cl)cc2C(=O)c2c1ccc(O)c2O
+20,1,O=C1c2ccc(Cl)cc2C(=O)c2c1ccc(O)c2O
+20,2,O=C1C2=C(CCC=C2)C(=O)c2ccc(Cl)cc21
+20,3,O=C1C2=C(CCC=C2)C(=O)c2ccc(Cl)cc21
+20,4,O=C1C(=O)c2ccccc2C(O)=C1Cl
+20,5,O=C1C(=O)c2ccccc2C(O)=C1Cl
+20,6,O=C1C(=O)c2ccccc2C(O)=C1Cl
+20,7,O=C1C(=O)c2ccccc2C(O)=C1Cl
+20,8,O=C1C(=O)c2ccccc2C(O)=C1O
+20,9,O=C1C(=O)c2ccccc2C(O)=C1O
+20,10,O=C1C(=O)c2ccccc2C(O)=C1O
+20,11,O=C1C(=O)c2ccccc2C(O)=C1O
+20,12,O=C(C1CCCCC1)N1CCc2cc(Cl)ccc21
+20,13,O=C(C=Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
+20,14,O=C(NCc1ccc(Cl)cc1Cl)C1CCOCC1
+20,15,O=C(NCc1ccnc2ccccc12)c1ccc(Cl)cc1
+20,16,O=C(NCc1ccnc2ccccc12)c1ccc(Cl)cc1
+20,17,O=C(NCc1ccnc2ccccc12)c1ccc(Cl)cc1
+20,18,O=C(NCc1ccnc2ccccc12)c1ccc(Cl)cc1
+20,19,O=C(NCc1ccnc2ccccc12)c1ccc(Cl)cc1
+20,20,O=C(NCc1ccnc2ccccc12)c1ccc(Cl)cc1
+21,0,CC1(C)OC2OC(C(N)c3cccc(Br)c3)C(O)C2O1
+21,1,NC(Cc1cccc(Br)c1)C(=O)O
+21,2,NC(Cc1cccc(Br)c1)C(=O)O
+21,3,NC(Cc1cccc(Br)c1)C(=O)O
+21,4,NC(Cc1cccc(Br)c1)C(=O)O
+21,5,NC(=O)c1ccccc1C#CCO
+21,6,NC(=O)c1ccccc1C#CCO
+21,7,NC(=O)c1ccccc1C#CCO
+21,8,NC(=O)c1ccccc1C#CCO
+21,9,NC(=O)c1ccccc1C#CCO
+21,10,NC(=O)c1ccccc1CCOc1ccc(Cl)cc1
+21,11,NC(=O)c1ccccc1CCOc1ccccc1Cl
+21,12,NC(=O)c1ccccc1CC=NOCc1ccccc1
+21,13,NC(=O)c1ccccc1CC=NOCc1ccccc1
+21,14,NC(=O)CC(Cc1cccc(O)c1)c1nnc2n1CCCCC2
+21,15,NC(=O)CC(Cc1cccc(O)c1)c1nnc2n1CCCCC2
+21,16,NC(=O)CC(CCSc1ccccc1)CP(=O)(O)O
+21,17,NC(=O)CC(CCSc1ccccc1)C(=O)O
+21,18,NC(=O)CCCCc1nnc(S)n1-c1ccccc1
+21,19,NC(=O)CCCCc1nnc(S)n1-c1ccccc1
+21,20,NC(=O)CCCCC=NNC(=O)c1ccccc1
+22,0,O=c1[nH]c(=O)n(C2C=CC(CO)O2)cc1COc1ccc([N+](=O)[O-])cc1
+22,1,O=c1[nH]c(=O)n(C2C=CC(CO)O2)cc1COc1ccc([N+](=O)[O-])cc1
+22,2,O=c1[nH]c(=O)n(COC(CO)CO)c(Cc2ccc([N+](=O)[O-])cc2)c1Cc1ccccc1
+22,3,O=c1[nH]c(=O)n(COC(CO)CO)c(Cc2ccc([N+](=O)[O-])cc2)c1Cc1ccccc1
+22,4,O=c1[nH]c(=O)n(COC(CO)CO)c(Cc2ccc([N+](=O)[O-])cc2)c1Cc1ccccc1
+22,5,O=c1[nH]c(=O)n(COCCO)c(Cc2ccc([N+](=O)[O-])cc2)c1Cc1ccc([N+](=O)[O-])cc1
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+22,7,O=c1[nH]c(=O)n(CC(O)COc2ccc([N+](=O)[O-])cc2)cc1CCc1ccccc1
+22,8,O=c1[nH]c(=O)n(CC=C(CO)CO)cc1C=Nc1ccc([N+](=O)[O-])cc1
+22,9,O=c1[nH]c(=O)n(CC=C(CO)CO)cc1C=Nc1ccc([N+](=O)[O-])cc1
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+22,12,O=C(NC(CCOCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)NCP(=O)(O)O
+22,13,O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccc(OCCI)cc1
+22,14,O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
+22,15,O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OCCCSc2ccccc2)cc1
+22,16,O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(SSc2ccccc2[N+](=O)[O-])cc1
+22,17,O=C(NC(Cc1ccccc1)C(=O)NCCSCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
+22,18,O=C(NC(Cc1ccccc1)C(=O)NCCCO)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
+22,19,NC(=NCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1
+22,20,NC(=NCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1
+23,0,O=C(O)c1oncc1O
+23,1,O=S(=O)(Oc1ccccc1)c1cnoc1-c1ccccc1
+23,2,O=S(=O)(O)c1cc2ccoc2cc1O
+23,3,O=S(=O)(O)c1cc2ccoc2cc1O
+23,4,O=S(=O)(O)c1cc2ccoc2cc1O
+23,5,O=C(O)c1c(O)c(O)c(S(=O)(=O)O)c(O)c1O
+23,6,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,7,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,8,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,9,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,10,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,11,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,12,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,13,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,14,O=S(=O)(O)C(Cc1ccccc1)Oc1ccccc1
+23,15,CS(=O)(=O)CC(O)CS(=O)(=O)c1ccccc1
+23,16,CS(=O)(=O)CC(O)CSc1ccccc1
+23,17,CS(=O)(=O)CC(O)(Cc1ccccc1)C(=O)O
+23,18,CS(=O)(=O)CC(O)(Cc1ccccc1)C(=O)O
+23,19,CS(=O)(=O)CC(O)CCc1ccccc1
+23,20,CS(=O)(=O)CC(O)CCc1ccccc1
+24,0,O=C1OC2(CO2)c2c1cc(Cl)c(Cl)c2Cl
+24,1,O=C1OC(=O)c2c1ccc(Cl)c2O
+24,2,O=C1OC(=O)c2c1ccc(Cl)c2O
+24,3,O=C1OC(=O)c2c1ccc(Cl)c2O
+24,4,O=C1OC(=O)C(c2ccccc2Cl)=C1O
+24,5,O=C1OC(=O)C(c2ccccc2Cl)=C1O
+24,6,O=C(OC1CSSC1)c1c(Cl)cccc1Cl
+24,7,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,8,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,9,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,10,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,11,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,12,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,13,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,14,O=C(NN=Cc1ccco1)c1ccc2c(c1)OCO2
+24,15,O=C(NN=Cc1ccco1)c1ccccc1F
+24,16,O=C(NN=Cc1ccco1)c1ccccc1F
+24,17,O=C(NN=Cc1ccco1)c1ccccc1C(F)(F)F
+24,18,O=C(NN=Cc1ccco1)c1ccccc1C(F)(F)F
+24,19,O=C(NN=Cc1ccccc1F)C1=CC=NCC1c1ccccc1
+24,20,O=C(NC(CCS)C(=O)O)c1c(F)cccc1Cl
+25,0,COc1cc(Cl)ccc1OC1OCC(O)C(O)C1O
+25,1,COc1ccc(C(=O)O)c(Oc2c(Cl)cccc2Cl)c1
+25,2,COc1ccc(C(=O)O)c(OC2OCC(O)C(O)C2O)c1
+25,3,COc1ccc(C(=O)O)c(Oc2ncnc3cccc(Cl)c23)c1
+25,4,COc1ccc(C(=O)O)c(Oc2ncnc3cccc(Cl)c23)c1
+25,5,COc1cc(C(=O)O)c(OC)cc1Cl
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+25,7,CC(C)c1cc(OC(=O)N2CCOCC2)ccc1O
+25,8,CC(C)c1cc(OC(=O)N2CCOCC2)ccc1O
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+25,10,CC(C)CC(=O)Nc1ccccc1Oc1ccccn1
+25,11,CC(C)CC(=O)Nc1ccccc1Oc1ccccn1
+25,12,CC(C)CC(=O)Nc1ccccc1Oc1ccccn1
+25,13,CC(C)CC(=O)Nc1cccc(O)n1
+25,14,CC(C)CC(=O)Nc1cccc(O)n1
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+25,20,CC(C)CC(=O)Nc1nc(O)c2ccccc2n1
+26,0,CCCCCc1ccoc1O
+26,1,CCCCCc1ccoc1O
+26,2,CCCCCC1=CCOC1O
+26,3,CCCCCC1=CCOC1O
+26,4,CCCCCC#Cc1ccoc1
+26,5,CCCCCCc1ccoc1
+26,6,CCCCCCc1ccoc1
+26,7,CCCCCCC#Cc1ccoc1
+26,8,CCCCCCCc1ccoc1
+26,9,CCCCCCCCOS(C)(=O)=O
+26,10,CCCCCCCCOS(C)(=O)=O
+26,11,CCCCCCCCS(=O)(=O)O
+26,12,CCCCCCCCCOS(C)(=O)=O
+26,13,CCCCCCCCCS(=O)(=O)O
+26,14,CCCCCCCCCCS(=O)(=O)O
+26,15,CCCCCCCCCCS(=O)(=O)O
+26,16,CCCCCCCCCCS(=O)(=O)O
+26,17,CCCCCCCCCCS(=O)(=O)O
+26,18,CCCCCCCCCCCCS(C)(=O)=O
+26,19,CCCCCCCCCCCCS(C)(=O)=O
+26,20,CCCCCCCCCCCCS(=O)(=O)O
+27,0,N#Cc1c(-c2ccc(Cl)c(Cl)c2)ncc2c1C1(CCCCC1)CCC2(c1ccccc1)c1ccccc1
+27,1,N#Cc1c(-c2ccc(Cl)c(Cl)c2)ncc2c1C1(CCCCC1)CCC2(c1ccccc1)c1ccccc1
+27,2,N#Cc1c(-c2ccc(Cl)c(Cl)c2)ncc2c1C1(CCCCC1)CCC2(c1ccccc1)c1ccccc1
+27,3,N#Cc1c(-c2ccc(Cl)c(Cl)c2)nc2cc(O)ccc2c1N1CCOCC1
+27,4,N#Cc1c(-c2ccc(Cl)c(Cl)c2)nc2ccc3ccccc3c2c1C(=O)O
+27,5,N#Cc1c(-c2ccc(Cl)c(Cl)c2)nc2ccc3ccccc3c2c1C(=O)O
+27,6,COCc1cc(-c2ccnc3c(-c4ccc(Cl)cc4)c(C)nn23)ccc1OC
+27,7,COCc1cc(-c2cnc3c(c2)C(=O)N(C(C)CO)CC(C)C(CN(C)S(C)(=O)=O)O3)cc(Cl)c1O
+27,8,COCc1cc(-c2cnc3c(c2)C(=O)N(C(C)CO)CC(C)C(CN(C)C)O3)ccc1OC
+27,9,COCCc1cc(N2CCC(C(O)c3ccc(Cl)cc3)CC2)nc(C)n1
+27,10,COCCc1cc(N2CCC(C(O)c3ccc(Cl)cc3)CC2)nc(C)n1
+27,11,COCCc1cc(N2CCC(C(O)c3ccc(Cl)cc3)CC2)nc(C)n1
+27,12,COCCc1ncc2c(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
+27,13,COCCc1ncc2c(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
+27,14,COCCc1ncc2c(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
+27,15,COCCc1ncc2c(n1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
+27,16,COCCc1nc(-c2ccc(N(C)C)cc2)cc(C(F)(F)F)n1
+27,17,COCCc1nc(-c2ccc(C(N)=O)cc2Cl)cc(N2CCC(O)CC2)n1
+27,18,CCCCCc1cc(N2CCC(C(N)=O)CC2)nc(-c2ccc(C)cc2)n1
+27,19,CCCCCc1cc(N2CCC(C(C)(C)C)CC2)nc(NCc2ccc(F)cc2)n1
+27,20,CCCCCc1cc(C)nc(NC(Cc2ccc(O)cc2)c2nc(C)c[nH]2)n1
+28,0,CCOC(=O)OC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
+28,1,CCOC(=O)OC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
+28,2,CCOC(=O)OC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
+28,3,CCOC(=O)OC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
+28,4,CCOC(=O)OC(=O)c1c(O)cc(O)c(O)c1O
+28,5,CCOC(=O)OC(C(=O)OC)=C(c1ccccc1)c1ccccc1
+28,6,CCOC(=O)C(O)=C(C=O)N(C)C
+28,7,CCOC(=O)C(O)=C(C=O)N(C)C
+28,8,CCOC(=O)C(O)=C(C=O)N(C)C
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+28,18,CC(C)OC(=O)CNC(=O)c1ccccc1
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+29,7,COc1cc2c(c(OC)c1)-c1cc(O)ccc1CC2
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+31,17,C=CCCC(O)CC
+31,18,C=CCCC(=O)NCCO
+31,19,C=CCCCCN=C(S)NC
+31,20,C=CCCCCN=C(S)NC
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+32,8,O=C(c1ccco1)N(C1CCCCC1)C1CCSC1
+32,9,O=C(c1ccco1)N(C1CCCCC1)C1CCSC1
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+32,13,O=C(c1cccs1)N(C1CCCCC1)C1CCSC1
+32,14,O=C(CSC(=S)N1CCCCC1)Nc1ccccc1
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+33,1,Cc1nc(O)c(O)c(O)c1OC1CCC(F)(F)CC1
+33,2,Cc1nc(O)c(O)c(O)c1OC1CCC(F)(F)CC1
+33,3,Cc1nc(O)c(O)c(O)c1OC1CCC(F)(F)CC1
+33,4,Cc1nc(O)c(O)c(O)c1OC1CCCC2(CCCCC2)C1
+33,5,Cc1nc(O)cc(O)c1OC(F)(F)F
+33,6,Cc1ncccc1OC(=O)OC(C)C
+33,7,Cc1nc2c(C)noc2cc1OC(=O)N(C)C
+33,8,Cc1ncccc1OC(=O)N(C)C
+33,9,Cc1ncccc1OC(=O)N(C)C
+33,10,Cc1ncccc1OC(=O)N(C)C
+33,11,Cc1ncccc1OC(=O)c1ccccc1F
+33,12,Cc1ncccc1OC1(C(=O)O)CCCC1
+33,13,Cc1c(OC(C)C(=O)O)nc2ccccc2c1O
+33,14,Cc1c(OC(C)C(=O)O)nc2ccccc2c1O
+33,15,Cc1c(OC(C)C(=O)O)nc2ccccc2c1O
+33,16,Cc1c(OC(C)C(=O)O)nc2ccccc2c1O
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+33,19,Cc1cc(Oc2ccccc2F)nc(NC(C)C)n1
+33,20,Cc1cc(OC(C)C(=O)Nc2ccccn2)nc(C)n1
+34,0,CS(=O)(=O)OCC1=CC(=O)C2C(c3ccoc3)OC(O)C2CC1
+34,1,CS(=O)(=O)OCC1=CC(=O)C2C(CO)OC(=O)C2CC1
+34,2,CC1(C)C2CC(CO)CC(O)C(COS(C)(=O)=O)=C2C2CC21
+34,3,CS(=O)(=O)C#CC1OC2CN(Cc3cccnc3)C(=O)C1O2
+34,4,CS(=O)(=O)C#CC1C2CC3(CC3)C(=O)C12CO
+34,5,CS(=O)(=O)C#CC1C2CC3(CC3)C(=O)C12CO
+34,6,CS(=O)(=O)C#CC1C2CC3(CC3)C(=O)C12CO
+34,7,CS(=O)(=O)C#CCC1COC2(CCCC2)O1
+34,8,CS(=O)(=O)OCCC12OCOC1CCC2CCl
+34,9,CS(=O)(=O)OCCC1COC(C2=COCCO2)O1
+34,10,CS(=O)(=O)C(C#CCC1CCCC1)(C1CC1)C1CC1
+34,11,CS(=O)(=O)C(C#CCC1CCCC1)(C1CC1)C1CC1
+34,12,CS(=O)(=O)C(CC#CCN1CCOCC1)C(=O)O
+34,13,CS(=O)(=O)C(CCC#CCN1CCOCC1)S(=O)(=O)C1CCCC1
+34,14,CS(=O)(=O)C(CCC#CCN1CCOCC1)(C(F)(F)F)C(F)(F)F
+34,15,CS(=O)(=O)C(CCC#CCN1CCOCC1)(C(F)(F)F)C(F)(F)F
+34,16,CS(=O)(=O)CC(=O)CCCOc1cccnc1
+34,17,CS(=O)(=O)CC(=O)CCCN1CCN(C2CCCC2)CC1
+34,18,CS(=O)(=O)CC(=O)CCCN1CCN(C2CCCC2)CC1
+34,19,CS(=O)(=O)CC(=O)CCCN1CCN(C2CCCC2)CC1
+34,20,CS(=O)(=O)CC(=O)NCCCCCSc1nnnn1C1CCCC1
+35,0,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1Br)c1ccc(Cl)cc1
+35,1,O=C(Cc1ccccc1Br)Nc1cccc(Br)c1C(=O)O
+35,2,O=C(Cc1ccccc1Br)Nc1ccccc1-c1nc(=O)cc[nH]1
+35,3,O=C(Cc1ccccc1Br)Nc1ccccc1-c1nc(=O)cc[nH]1
+35,4,O=C(Cc1ccccc1Br)Nc1ccccc1C=C1NC(=S)NC1=O
+35,5,O=C(Cc1ccccc1Br)NCc1cccc(Br)c1
+35,6,O=C(Cc1ccccc1Br)NCc1cccc(Br)c1
+35,7,O=C(Cc1ccccc1Br)NCCCN1CCN(c2cccc(Cl)c2)CC1
+35,8,O=C(CCc1ccccc1Br)NCCN1CCN(c2cccc(Cl)c2)CC1
+35,9,O=C(CCc1ccccc1Br)NCCN1CCN(c2cccc(Cl)c2)CC1
+35,10,O=C(CCc1ccccc1Br)NCCN1CCN(c2ccccc2Cl)CC1
+35,11,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NCc1ccccc1
+35,12,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NCc1ccccc1
+35,13,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NCc1ccccc1
+35,14,O=C(CCCCN1CCN(c2ccccc2Br)CC1)NCc1ccccc1
+35,15,O=C(CCCCCN1CCN(c2c(Br)cc(Br)cc2Br)CC1)Nc1ccccc1
+35,16,O=C(CCCCCN1CCN(c2c(Br)cc(Br)cc2Br)CC1)Nc1ccccc1
+35,17,O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)Nc1ccccc1Cl
+35,18,O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccccc1
+35,19,O=C(CCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)NCc1ccccc1
+35,20,O=C(CCCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1
+36,0,Fc1cc(Cl)cc(Cl)c1Cl
+36,1,Fc1cc(Cl)cc(Cl)c1Cl
+36,2,Fc1cc(Cl)cc(Cl)c1Cl
+36,3,Fc1cc(Cl)cc(Cl)c1Cl
+36,4,Fc1cc(Cl)cc(Cl)c1Cl
+36,5,Fc1ccc(CCl)cc1Cl
+36,6,Fc1ccc(CCl)cc1Cl
+36,7,Fc1ccc(CCl)cc1Cl
+36,8,Fc1ccc(CCl)cc1Cl
+36,9,Fc1ccc(CCl)cc1Cl
+36,10,Fc1ccc(CCl)cc1Cl
+36,11,Fc1ccc(CCl)cc1Cl
+36,12,Fc1ccc(CCl)c(Cl)c1
+36,13,Fc1ccc(CCOc2c(Cl)cc(Cl)c(Cl)c2Cl)cc1
+36,14,Fc1ccc(CCOc2c(Cl)cc(Cl)c(Cl)c2Cl)cc1
+36,15,Fc1ccc(CCOc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
+36,16,Fc1ccc(CCOc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
+36,17,Fc1ccc(CCOc2ccccc2F)cc1
+36,18,Fc1ccc(CCOc2ccccc2F)cc1
+36,19,Fc1ccc(CCOc2ccccc2F)cc1
+36,20,NCCCc1ccccc1F
+37,0,O=C(c1ccc(Cl)cc1)c1ccco1
+37,1,O=C(c1ccc(Cl)cc1)c1ccco1
+37,2,O=C(c1ccc(Cl)cc1)c1ccco1
+37,3,O=C(c1ccc(Cl)cc1)c1ccco1
+37,4,O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1
+37,5,O=C(c1ccc(Cl)cc1)c1ccc(-c2ccccc2)o1
+37,6,O=C(c1ccccc1)c1ccc(-c2ccc(Cl)cc2)o1
+37,7,O=C(Cc1ccccc1)Oc1cccnc1
+37,8,O=C(Cc1ccccc1)Oc1cccnc1
+37,9,O=C(Cc1ccccc1)Oc1cccnc1
+37,10,O=C(Cc1ccccc1)Oc1cccnc1
+37,11,O=C(Cc1ccccc1)c1occc1[N+](=O)[O-]
+37,12,O=C(Cc1ccccc1)c1[nH]c(Cl)nc1Cl
+37,13,O=C(Cc1ccccc1)c1[nH]c(Cl)nc1Cl
+37,14,O=C(Cc1ccccc1)c1cn2ccsc2n1
+37,15,O=C(CCc1ccccc1)c1cn2ccsc2n1
+37,16,O=C(CCc1ccccc1)c1cn2ccsc2n1
+37,17,O=C(CCc1ccccc1)c1cn2ccsc2n1
+37,18,O=C(CCc1ccccc1)N1CCN(c2ccccn2)CC1
+37,19,O=C(CCc1ccccc1)N1CCN(c2ccccn2)CC1
+37,20,O=C(CCc1ccccc1)N1CCN(c2ccccn2)CC1
+38,0,N#CC1=C(O)C(=O)c2ccccc2C1=O
+38,1,N#CC1=C(O)C(=O)c2ccccc2C1=O
+38,2,COc1c(O)c(C=O)c2c(c1O)OCC(O)C2=O
+38,3,COCC1=C(O)C(=O)c2ccccc2C1=O
+38,4,COCC1=C(O)C(=O)c2ccccc2C1=O
+38,5,COCC1=C(O)C(=O)c2ccccc2C1=O
+38,6,COCC(=O)C=Cc1c(O)cccc1OC
+38,7,COCC(=O)C=Cc1c(O)cccc1OC
+38,8,COCC(=O)C=Cc1c(O)cccc1OC
+38,9,COCC(=O)C=Cc1c(O)cccc1OC
+38,10,COCC(=O)C=Cc1c(O)cccc1OC
+38,11,COCC(=O)C=Cc1c(O)cccc1OC
+38,12,COCC(=O)C=Cc1c(O)cccc1OC
+38,13,COCC(=O)C=Cc1c(O)cccc1OC
+38,14,COC(=O)CCSCCN
+38,15,COC(=O)CCCSc1ccccc1
+38,16,COC(=O)CCCSc1ccccc1
+38,17,COC(=O)CCCSCc1ccccc1
+38,18,COC(=O)CCCSCc1ccccc1
+38,19,COC(=O)CCCSCc1ccccc1
+38,20,COC(=O)CCCSCCN
+39,0,C=Cc1ccc(OC(C)=O)c(OC)c1
+39,1,C=Cc1ccc(OC(C)=O)c(OC)c1
+39,2,C=CCn1c(=S)oc2cc(O)ccc21
+39,3,C=CCN1CCC(O)(c2ccc(O)cc2)CC1
+39,4,C=CCNc1ccc(OC)c(OC)c1
+39,5,C=CCNc1ccc(OC)c(OC)c1
+39,6,C=CCNc1ccc(OC)c(OC)c1
+39,7,C=CCNc1ccc(OC)c(OC)c1
+39,8,C=CCNc1ccc(OC)c(OC)c1
+39,9,C=CCNC1(c2ccc(O)cc2)CC1
+39,10,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,11,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,12,C=CCNC(c1ccc(F)cc1)c1ccc(OC)cc1
+39,13,C=CCNC(c1ccc(F)cc1)c1ccc(OC)cc1
+39,14,C=CCNC(c1ccc(F)cc1)c1ccc(OC)cc1
+39,15,C=CCNC(c1ccc(F)cc1)c1ccc(OC)cc1
+39,16,C=CCNC(c1ccc(F)cc1)c1ccc(OC)cc1
+39,17,C=CCNC(c1ccc(F)cc1)c1ccc(OC)cc1
+39,18,C=CCNC(c1ccc(F)cc1)c1ccc(OC)cc1
+39,19,C=CCNC(Cc1ccc(O)cc1)C(=O)O
+39,20,C=CCNC(Cc1ccc(O)cc1)C(=O)O
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+40,1,CCOc1cc(Br)c(O)c(Br)c1Oc1ccccc1
+40,2,CCc1cc(O)c2ccccc2c1O
+40,3,CCc1cc(O)c2ccccc2c1O
+40,4,CCc1cc(O)c2ccccc2c1O
+40,5,CCCc1ccc(O)c(O)c1O
+40,6,CCCc1ccc(O)c(O)c1O
+40,7,CCCc1ccc(O)c(O)c1O
+40,8,CCCc1ccc(O)c(O)c1O
+40,9,CCCC12Cc3ccccc3CN1c1ccccc1C(=O)N2
+40,10,CCCC1Nc2ccccc2C(=O)N1c1ccccc1
+40,11,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,12,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,13,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,14,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,15,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,16,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(SC)cc1
+40,17,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(SC)cc1
+40,18,CCCCN(CCc1ccccc1)S(=O)(=O)c1ccc(O)cc1
+40,19,CC(C)(C)NN=Cc1ccc(O)cc1
+40,20,CC(C)(C)NN=Cc1ccc(O)cc1
+41,0,COc1cc(Cl)cc2c1C(=O)CC(C(=O)O)C2c1ccoc1
+41,1,COc1cc(Cl)cc2c1C(=O)CC(C(=O)O)C2c1ccoc1
+41,2,COc1cc(Cl)c(C(=O)O)c(C(=O)O)c1
+41,3,CC1=C2CCC(C)(O)CC2(C)CCC1=O
+41,4,CC1=C2C(C)(O)C(C)CCC2(C)C2OC2C1=O
+41,5,CC1=C2CC(C(=O)O)C(C)(O)CC2(C)CCC1=O
+41,6,CC1(C)CCC(=O)C2(C)C1CCC1(C)C2CC(O)C2OC21C
+41,7,CC1CC2C3CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CC(O)C23OC(=O)CCC3(C)C1C
+41,8,CC1CC2C3CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C2(C)CC(O)CCC12C
+41,9,CC1CC2C3CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C2(C)CC(O)CCC12C
+41,10,CC1CC2C3CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC23CCC(O)CC3(C)C1C
+41,11,CC1CC2C3CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC23CCC(O)CC3(C)C1C
+41,12,CC1(C)C(CC(=O)O)CC1C(=O)O
+41,13,CC1(C)C(CC(=O)O)C(c2ccccc2)C1c1ccccc1
+41,14,CC1(C)C(CC(=O)O)C(c2ccccc2)C1c1ccccc1
+41,15,CC1(C)C(CC(=O)O)CC1CC(=O)O
+41,16,CC1(C)C(CC(=O)O)CC1CC(=O)O
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+42,20,N=C(NCCC(F)(F)F)Nc1cccnc1
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+54,18,COC(=O)c1ccc(CSc2nc(N)cc(O)n2)cc1
+54,19,COC(=O)c1ccc(CSc2nc(N)cc(O)n2)cc1
+54,20,COC(=O)c1ccc(CSc2nc3ccccc3n2C)cc1
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+55,1,CC1CCCC2(C1)C1(OC(C)OOC1(C)O)OC1(c3ccc[n+]([O-])c3)OC1(C)C21OC(C)(O)OOC1(C)C
+55,2,CC1CCCC2(C1)C1(OC(C)OOC1(C)O)OC(c1ccc[n+]([O-])c1)C(C)C21OC(C)(O)OOC1(C)C
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+55,4,COc1ccc(-c2c(C)sc3nnc(-c4cccc(F)c4)n23)cc1
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+55,6,COc1ccc(-c2c(C)sc3nnc(-c4cc(C)nn4C)n23)cc1
+55,7,COc1ccc(-c2c(C)sc3nnc(-c4cc(C)nn4C)n23)cc1
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+55,9,COc1ccc(-c2c(C)sc3nnc(-c4cccc(C)n4)n23)cc1
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+55,15,CCOC(=O)c1ccc(-c2ccccc2)[n+](CCCc2c[nH]cn2)c1
+55,16,CCOC(=O)C1(Cc2nc(-c3ccccc3)c[nH]2)CC(=O)c2ccc(C)cc2S1
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+55,19,CC(C)(C)n1nnnc1C(c1cccc(-c2ncc[nH]2)c1)N1CCN(Cc2ccccn2)CC1
+55,20,CC(C)(C)n1nnnc1C(c1cccc(-c2ncc[nH]2)c1)N1CCN(Cc2ccccn2)CC1
+56,0,COC(COc1ccccc1Cl)CC(C)C
+56,1,COC(COc1ccccc1Cl)CC(C)C
+56,2,COC(COc1ccccc1Cl)(CC(C)C)C(=O)O
+56,3,COC(=O)CC1(C)NC(=S)N(c2ccccc2)N1
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+56,5,COC(=O)CC1(C)OC(=Cc2ccccc2)C(C)(C)N=C1C
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+56,7,COC(=O)CC(C)(C)NC(=O)c1c(Br)cc(OC)c(OC)c1OC
+56,8,COC(=O)CC(C)(C)NC(=O)C=Cc1c(Cl)cc(Cl)cc1Cl
+56,9,COC(=O)CC(C)(C)NC(=O)C=Cc1c(Cl)cc(Cl)cc1Cl
+56,10,COC(=O)CC(C)(C)C=Cc1c(O)c(C)c(OC)c2c1OCO2
+56,11,COC(=O)CC(C)C=Cc1c(C)c(C)c(O)c(C)c1O
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+57,1,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
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+57,3,O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
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+57,5,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1
+57,6,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1
+57,7,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1
+57,8,O=S(=O)(Cc1ccccc1)c1cccc(Cl)c1
+57,9,O=S(=O)(Cc1ccccc1)c1cccc(Cl)c1
+57,10,O=S(=O)(Cc1ccccc1)c1cccc(Cl)c1
+57,11,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,12,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,13,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,14,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,15,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,16,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,17,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
+57,18,O=C(CCCc1ccccc1)c1ccccn1
+57,19,O=C(CCCc1ccccc1)c1ccccn1
+57,20,O=C(CCCc1ccccc1)c1ccccn1
+58,0,O=C(O)c1c(O)cc(O)c(O)c1O
+58,1,O=C(O)c1c(O)cc(O)c(O)c1O
+58,2,O=C(O)c1c(O)cc(O)c(O)c1O
+58,3,O=C(O)c1c(O)cc(O)c(O)c1O
+58,4,O=C(O)c1c(O)cc(O)c(O)c1O
+58,5,O=C(O)C=Cc1c(O)cc(O)c(O)c1O
+58,6,O=C(O)C=Cc1c(O)cc(O)c(O)c1O
+58,7,O=C(O)C=Cc1c(O)cc(O)c(O)c1O
+58,8,O=C(O)C=CC(=O)O
+58,9,C[N+](C)(C)CCC(=O)O
+58,10,C[N+](C)(C)CCC(=O)O
+58,11,C[N+](C)(C)CCC(=O)O
+58,12,C[N+](C)(C)CCC(=O)O
+58,13,C[N+](C)(C)CCC(=O)O
+58,14,O=C(O)CCC(=O)O
+58,15,O=C(O)CCC(=O)O
+58,16,O=C(O)CCC(=O)O
+58,17,O=C(O)CCC(=O)c1ccccc1O
+58,18,O=C(O)CCC(=O)c1ccccc1O
+58,19,O=C(O)CCC(=O)c1ccccc1O
+58,20,O=C(O)CCC(=O)c1ccccc1
+59,0,COc1cc2c(c(OC)c1O)OCO2
+59,1,COc1ccc(Cl)cc1O
+59,2,COc1ccc(Cl)cc1O
+59,3,COc1ccc(Cl)cc1O
+59,4,COc1cccc(Cl)c1OC
+59,5,O=C(Nc1ccccc1Cl)c1ccco1
+59,6,O=C(Nc1ccccc1Cl)c1ccco1
+59,7,O=C(Nc1ccccc1Cl)c1ccco1
+59,8,O=C(Nc1ccccc1Cl)c1ccco1
+59,9,O=C(Nc1ccccc1Cl)c1ccco1
+59,10,O=C(Nc1ccccc1Cl)c1ccco1
+59,11,O=C(Nc1ccccc1Cl)C(O)c1ccccc1
+59,12,O=C(Nc1ccccc1Cl)C(O)c1ccccc1
+59,13,O=C(Nc1ccccc1Cl)C1(c2ccccc2)CCC1
+59,14,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1ccnc1
+59,15,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1ccnc1
+59,16,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1ccnc1
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+59,18,O=C(NCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
+59,19,O=C(NCc1ccccc1)C1(n2ccnc2)CCCCC1
+59,20,O=C(NCc1ccccc1)C1(n2ccnc2)CCCCC1
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+60,5,O=C(CCCCCOP(=O)(O)O)Nc1ccc(Cl)cc1
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+60,8,O=C(CCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
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+61,3,O=C1C(=O)c2ccccc2C(O)=C1Cc1cc(O)c(O)c(Br)c1Br
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+61,5,O=C(NCC1CCC2(CC1)OCCO2)c1cc(F)ccc1OCc1ccc(Cl)cc1
+61,6,O=C(NCC1CCC2(CC1)OCCO2)c1cc(F)ccc1OCc1ccc(Cl)cc1
+61,7,O=C(NCC1C(=O)c2ccccc2C2(CCC(O)CC2)C1c1cc(F)ccc1F)c1ccccc1OC(F)(F)F
+61,8,O=C(NCC1CCC(C(=O)O)CC1)c1cc(F)ccc1Oc1ccc(Cl)cc1
+61,9,O=C(NCC1CCC(C(=O)O)CC1)c1cc(F)ccc1Oc1cc(F)c(Cl)cc1Cl
+61,10,O=C(NCCc1csc(-c2cccc(F)c2)n1)C1CCC(O)CC1
+61,11,O=C(NCCc1csc(-c2cccc(F)c2)n1)C1CCC(O)CC1
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+61,15,O=C(NCCc1csc(-c2cccc(F)c2)n1)C1CCN(C(=O)C2CCCCC2)CC1
+61,16,O=C(NCCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1F
+61,17,O=C(NCCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1F
+61,18,O=C(C=Cc1cccc(F)c1)NCCCCN1C(=O)CC2(CCCC2)CC1=O
+61,19,O=C(C=CC(=O)Nc1ccccc1F)NCCc1c[nH]c2cc(F)ccc12
+61,20,O=C(NCCCCCNS(=O)(=O)c1cccc(F)c1)c1ccccc1F
+62,0,O=C(NC1CCCCC1)c1ccc(OC(F)(F)F)cc1
+62,1,O=C(NC1CCCCC1)c1ccc(OC(F)(F)F)cc1
+62,2,O=C(NC1CCCCC1)c1ccc(OC(F)(F)F)cc1
+62,3,O=C(NC1CCCCC1)c1ccc(OC(F)(F)F)cc1
+62,4,O=C(NCc1ccc(F)cc1)OC1CCC(O)(CO)CC1
+62,5,O=C(NCc1ccc(F)cc1)OC1CCC(O)(CO)CC1
+62,6,O=C(NCc1ccc(F)cc1)OC1CCC(O)(c2ccccc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)OCC(=O)c1ccccc1
+62,8,O=C(NCc1ccc(F)cc1)OCC(=O)c1ccccc1
+62,9,O=C(NCc1ccc(F)cc1)OCC(=O)c1ccccc1
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+62,15,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
+62,16,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
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+62,18,O=C(NCCCS)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,19,O=C(NCCCS)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,20,N=C(N)NCCCS(=O)(=O)NCc1ccc(F)cc1
+63,0,CCCCC(=O)Oc1ccc(Cl)cc1Cl
+63,1,CCCCC(=O)c1ccc(OC)c(OC)c1
+63,2,CCCCC(=O)c1ccc(OC)c(OC)c1
+63,3,CCCCC(=O)c1ccc(OC)c(OC)c1
+63,4,CCCCC(=O)c1ccc(OC)c(OC)c1
+63,5,CCCCCC(=O)c1ccc(O)c(O)c1
+63,6,CCCCCC(=O)c1ccc(O)c(O)c1
+63,7,CCCCCC(=O)c1ccc(OC)c(OC)c1
+63,8,CCCCCC(=O)c1ccc(OC)c(OC)c1
+63,9,CCCCCCC(=O)c1ccc(O)c(O)c1
+63,10,CCCCCCC(=O)c1ccc(O)c(O)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)cc1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)cc1
+63,13,CCCCCCCC(=O)Nc1ccc(OC)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(OC)cc1
+63,15,CCCCCCCCC(=O)Nc1ccc(OC)cc1
+63,16,CCCCCCCCC(=O)Nc1ccc(OC)cc1
+63,17,CCCCCCCCCC(=O)Nc1ccc(O)cc1
+63,18,CCCCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,19,CCCCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+63,20,CCCCCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+64,0,CCC(C)(Oc1ccccc1)c1ccccc1
+64,1,CCC(C)(c1ccccc1)c1ccccc1
+64,2,CCC(C)(c1ccccc1)c1ccccc1
+64,3,CCC(C)(c1ccccc1)c1ccccc1
+64,4,CCC(C)(CO)c1ccccc1
+64,5,CCC(C)(CO)c1ccccc1
+64,6,CCC(C)(CO)c1ccccc1
+64,7,CCC(C)C(N)CO
+64,8,CCC(C)C(N)CO
+64,9,CCC(C)C(N)CO
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)(CC)C(N)=O
+64,12,CCC(C)(CC)C(N)=O
+64,13,CCC(C)(CC)C(N)=O
+64,14,CCC(C)(CC)C(N)=O
+64,15,CCC(C)(CC)C(N)=O
+64,16,CCC(C)(CC)C(N)=O
+64,17,CCC(C)(CC)C(N)=O
+64,18,CCC(C)(CC)C(N)=O
+64,19,CCC(C)(CC)C(N)=O
+64,20,CC(=O)CCCCN
+65,0,CCCCC(O)c1ccccc1O
+65,1,CCCCC(O)c1ccccc1O
+65,2,CCCCC(O)c1ccccc1O
+65,3,CCCCC(O)CC(=O)O
+65,4,CCCCCC(=O)OCc1ccccc1
+65,5,CCCCCC(=O)OCc1ccccc1
+65,6,CCCCCC(=O)OCc1ccccc1
+65,7,CCCCCC(=O)OCc1ccccc1
+65,8,CCCCCC(=O)OCc1ccccc1
+65,9,CCCCCC(=O)OCCc1ccccc1
+65,10,CCCCCC(=O)OCCc1ccccc1
+65,11,CCCCCCC(=O)NCc1ccccc1
+65,12,CCCCCCCC(=O)NCc1ccccc1
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+65,14,CCCCCCCCC(=O)NCc1ccccc1
+65,15,CCCCCCCCCC(=O)O
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+65,18,CCCCCCCCCCCC(=O)O
+65,19,CCCCCCCCCCCCC(=O)O
+65,20,CCCCCCCCCCCCC(=O)O
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+66,1,CCOc1ccc(-c2nn(-c3c(O)c4ccccc4oc3=O)nc2-c2ccccc2Cl)cc1
+66,2,CCOc1ccc(-c2nn(-c3c(O)c4ccccc4oc3=O)nc2-c2ccccc2Cl)cc1
+66,3,CCOc1ccc(-c2nn(-c3c(O)c4ccccc4oc3=O)nc2-c2ccccc2Cl)cc1
+66,4,CCOc1ccc(-c2nn(-c3c(O)c4ccccc4oc3=O)nc2-c2ccccc2Cl)cc1
+66,5,CCOc1ccc(C2=NOC(=C3C(=O)N(CC)c4c(Cl)cccc43)N2)cc1
+66,6,CCOc1ccc(C2=NOC(=C3C(=O)N(CC)c4c(Cl)cccc43)N2)cc1
+66,7,CCOc1ccc(CN2N=C(C)CC3=C2CC3(C)C)cc1OC
+66,8,CCOc1ccc(CN2Cc3c(Cl)cccc3N(CC(C)O)CCC2=O)cc1
+66,9,CCOc1ccc(CN2Cc3c(Cl)cccc3N(CC(C)O)CCC2=O)cc1
+66,10,COc1ccc(Cn2cc(-c3cc4ccccc4cc3OC)nn2)cc1
+66,11,COc1ccc(Cn2cc(CN3c4ccccc4CC3C)nn2)cc1
+66,12,COc1ccc(CNC2=NC(=S)NC(c3ccccc3OC)C2)cc1
+66,13,COc1ccc(CNC2=NC(=S)NC(c3ccccc3OC)C2)cc1
+66,14,COc1ccc(CNC2=NC(=S)NC(c3ccccc3OC)C2)cc1
+66,15,COc1ccc(CNc2nc(-c3ccccc3OC)nc3ccccc23)cc1
+66,16,COc1ccc(CNc2nc(C=Cc3ccccc3OC)nc3ccccc23)cc1
+66,17,COc1ccc(CNc2nc(NCCc3ccccc3OC)nc(N3CCOCC3)n2)cc1
+66,18,COc1ccc(CNc2nc(NCCc3ccccc3C)nc(Nc3ccccc3Cl)n2)cc1
+66,19,COc1ccc(CNc2nc(NCCc3ccccc3C)nc(Nc3ccccc3Cl)n2)cc1
+66,20,COc1ccc(CNc2nc(NCCc3ccccc3C)nc(NCc3ccco3)n2)cc1
+67,0,O=C(O)COCC(O)CO
+67,1,O=C(O)COCC(O)CO
+67,2,O=C(O)COCC(O)CO
+67,3,O=C(O)COCC(O)CO
+67,4,O=C(O)COCC(O)CO
+67,5,O=C(O)CC(O)CO
+67,6,O=C(O)CC(O)CO
+67,7,O=C(O)CC(O)CO
+67,8,O=C(O)CC(NCCO)c1ccccc1
+67,9,O=C(O)CC(NCCO)c1ccccc1
+67,10,O=C(O)CC(NCCO)c1ccccc1
+67,11,O=C(O)CCC(O)CO
+67,12,O=C(O)CCC(O)CO
+67,13,O=C(O)CCC(NCCO)c1ccccc1
+67,14,O=C(O)CCC(NCCO)c1ccccc1
+67,15,O=C(O)CCC(NCCO)c1ccccc1
+67,16,O=C(O)CCCNCCO
+67,17,O=C(O)CCCCNC(O)=S
+67,18,O=C(O)CCCCNC(O)=S
+67,19,O=C(O)CCCCNCCO
+67,20,O=C(O)CCCCNCCO
+68,0,CCC(c1c(Cl)cccc1Cl)C1C(COc2ccc(O)cc2)C2OC2C1OC(=O)CN1CCN(c2cccc(Cl)c2)CC1
+68,1,CCC(c1c(Cl)cccc1Cl)C1Cc2cc(OC)c(OC)cc2C1OC(=O)CN1CCN(CC)CC1
+68,2,CCC1(CC)c2cc(OCCN3CCN(C)CC3)ccc2CCC1NC(=O)c1cccc(Br)c1
+68,3,CCC1(CC)CC(C)(C)CCC1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1
+68,4,CCC1(CC)c2cc(CNCCOC)ccc2CCC1NC(=O)CSc1cc(Cl)ccc1Cl
+68,5,CCC1(CC)c2cc(CNCCOC)ccc2CCC1NC(=O)CSc1cc(Cl)ccc1Cl
+68,6,CCC(CC)c1cn(Cc2ccc(Cl)cc2Cl)cc1C(=O)NC1CCN(CCO)CC1
+68,7,CCC(CC)C(=O)N1CCCC(Nc2cccc(Cl)c2-c2nc3cc(C#N)ccc3o2)C1
+68,8,CCC(CC)C(=O)N1CCCC(Nc2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)C1
+68,9,CCC(CC)C(=O)N1CCN(c2cccc(CNC3c4c(ccc(OC)c4OC)C45CC4CC(O)C(=O)C5C3O)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C1=O
+68,11,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)C1=O
+68,12,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCCCOc3ccc(Cl)cc3)c2)C1=O
+68,13,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCCCOc3ccc(Cl)cc3)c2)C1=O
+68,14,CCC(CC)C(=O)NCc1nc2c(C)cc(C)nc2n1Cc1cccc(OC)c1
+68,15,CCC(CC)C(=O)NCCSc1cn(Cc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc12
+68,16,CCC(CC)C(=O)NCCc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(OC)c1
+68,17,CCC(CC)CC(=O)NCCSc1nc2cc(Cl)c(Cl)cc2n1CCCN(C)C
+68,18,CCC(CC)CC(=O)NCCSc1nc2cc(C#N)ccc2n1CCCN(C)C
+68,19,CCC(CC)(CC(=O)NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)c(C)c1
+68,20,CCC(CC)CC(=O)NCCCN1CCN(c2cccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2)CC1
+69,0,COc1cc(Br)c(-n2c(=S)[nH][nH]c2=S)c(Br)c1
+69,1,COc1cc(Br)c(Nc2cc(=O)oc3ccccc23)c(Br)c1
+69,2,CCN(CC)c1c(Nc2ccc(Br)cc2)c(=O)c1=O
+69,3,CCN(CC)c1c(Nc2ccc(Br)cc2)c(=O)c1=O
+69,4,CCN(CC)c1c(Nc2ccc(Br)cc2)c(=O)c1=O
+69,5,CCN(CC)c1c(Nc2ccc(Br)cc2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(Br)cc2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(Br)cc2)c(=O)c1=O
+69,8,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,9,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,10,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,11,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,13,CC(C)Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O
+69,14,CC(C)Nc1nc(N)nc(C=Cc2ccc(Br)cc2)n1
+69,15,CC(C)Nc1nc(N)nc(C=Cc2ccc(Br)cc2)n1
+69,16,CC(C)Nc1nc(NCCc2ccccc2)nc(Nc2ccc(Cl)cc2)n1
+69,17,CC(C)Nc1nc(NCCc2ccccc2)nc(Nc2ccc(Cl)cc2)n1
+69,18,CC(C)NC(=O)CNCc1nc2ccccc2s1
+69,19,CC(C)NC(=O)CCNc1nc2ccccc2s1
+69,20,CC(C)(C)NC(=O)CNc1nc2ccc(-c3ccccc3)cc2s1
+70,0,O=C(OC1=C(O)C=C(O)C(O)C1)P(=O)(O)O
+70,1,O=C(OC1=CC=CC(O)C1)P(=O)(O)O
+70,2,O=C(Nc1ccc(O)cc1O)C(F)(F)F
+70,3,O=C(Nc1ccc(O)cc1O)C(F)(F)F
+70,4,O=C(Nc1ccc(O)cc1O)C(F)(F)F
+70,5,O=C(Nc1ccc(O)cc1O)C(F)(F)F
+70,6,O=C(Nc1ccc(O)cc1O)C(F)(F)F
+70,7,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+70,8,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,9,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,10,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+70,11,O=C(NCP(=O)(O)O)c1ccccc1
+70,12,O=C(COc1ccc(F)cc1)NC1CCOCC1
+70,13,O=C(COc1ccc(F)cc1)NC1CCOCC1
+70,14,O=C(COc1ccc(F)cc1)NC(O)c1ccccc1
+70,15,O=C(COCP(=O)(O)O)Nc1ccccc1
+70,16,O=C(COCP(=O)(O)O)Nc1ccccc1
+70,17,O=C(COCP(=O)(O)O)Nc1ccccc1
+70,18,O=C(COCP(=O)(O)O)Nc1ccccc1
+70,19,O=C(COCP(=O)(O)O)Nc1ccccc1
+70,20,O=C(COCP(=O)(O)O)Nc1ccccc1
+71,0,Cn1ccc(=O)c2cc(Cl)ccc21
+71,1,Cn1ccc(=O)c2ccccc21
+71,2,Cn1ccc(=O)c2ccccc21
+71,3,CN1C=CC(c2ccccc2)C=C1
+71,4,CN1C=CC(c2ccccc2)C=C1
+71,5,CN1C=CC(c2ccccc2)C=C1
+71,6,CN1C=CC(c2ccccc2)C=C1
+71,7,CN1C=CC(c2ccccc2)C=C1
+71,8,CN1C=CC(c2ccccc2)C=C1
+71,9,CN1C=CCC(c2ccccc2)=C1
+71,10,CN1C=CCC(c2ccccc2)=C1
+71,11,CN1C=CSC1c1ccccc1
+71,12,CN1C=CSC1c1ccccc1
+71,13,CN1C=CSC1c1ccccc1
+71,14,CN1C=CSC1c1ccccc1
+71,15,CN1C=CSC1c1ccccc1
+71,16,CN1C=CSC1c1ccccc1
+71,17,CN1C=CSC1c1ccccc1
+71,18,CN1C=CSC1c1ccccc1
+71,19,CN(C)CCn1ccnc1
+71,20,CN(C)CCn1ccnc1
+72,0,O=C(Oc1ccccc1)Oc1c(Cl)cccc1Cl
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1ccccc1)c1ccco1
+72,10,O=C(c1ccco1)N1CCOCC1
+72,11,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,12,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,13,O=C(COc1c(Cl)cccc1Cl)Oc1ccccc1
+72,14,O=C(COc1ccccc1)N1CCOCC1
+72,15,O=C(OCC(=O)N1CCOCC1)c1ccccc1
+72,16,O=C(OCC(=O)N1CCOCC1)c1ccccc1
+72,17,O=C(OCC(=O)N1CCOCC1)c1ccccc1
+72,18,O=C(OCC(=O)N1CCOCC1)c1ccccc1
+72,19,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+72,20,O=C(COC(=O)c1ccccc1)Nc1ccccn1
+73,0,CCOC(=O)C(N)CO
+73,1,CCOC(=O)C(N)CO
+73,2,CCOC(=O)C(N)CO
+73,3,CCOC(=O)C(N)CO
+73,4,CCN(CC)C(=S)NC1CCCCC1
+73,5,CCN(CC)C(=S)NC1CCCCC1
+73,6,CC(C)NC(=S)NC1CCCCC1
+73,7,CC(C)NC(CO)C(F)(F)F
+73,8,CC(C)NC(CO)C(F)(F)F
+73,9,CC(C)NCC(O)COc1cccnc1
+73,10,CC(C)NCC(O)COc1cccnc1
+73,11,CC(C)NCC(O)COc1cccnc1
+73,12,CC(C)NCC(O)COc1cccnc1
+73,13,CC(C)CNC(CO)C(F)(F)F
+73,14,CC(C)CNC(CO)C(F)(F)F
+73,15,CC(C)CNC(CO)C(F)(F)F
+73,16,CC(C)CNC(CO)C(F)(F)F
+73,17,CC(C)(CNCC(O)C(F)(F)F)Cn1ccnc1
+73,18,CC(C)(CNCC(O)C(F)(F)F)Cn1ccnc1
+73,19,CC(C)(CNCC(O)C(F)(F)F)Cn1ccnc1
+73,20,CC(C)(CNCC(O)C(F)(F)F)Cn1ccnc1
+74,0,O=C1C=C(O)c2ccccc2C1=O
+74,1,O=C(NN=Cc1ccccc1O)c1ccco1
+74,2,O=C(NN=Cc1ccccc1O)c1ccccc1Br
+74,3,O=C(NN=Cc1ccccc1O)c1ccccc1Br
+74,4,O=C(NN=Cc1ccccc1O)c1ccccc1Br
+74,5,O=C(NN=Cc1ccccc1O)c1cscn1
+74,6,CN(C)C=Cc1ccccc1Br
+74,7,CN(C)C=Cc1ccccc1Br
+74,8,CN(C)C=Cc1cccc2ccccc12
+74,9,CN(C)C=Cc1sc2ccccc2[n+]1C
+74,10,CN(C)C=Cc1sc2ccccc2[n+]1C
+74,11,CN(C)C=Cc1sc2ccccc2[n+]1C
+74,12,CN(C)CCSc1nc2ccccc2s1
+74,13,CN(C)CCSc1nc2ccccc2s1
+74,14,CN(C)CCSc1nc2ccccc2s1
+74,15,CN(C)CCSCc1ccc2ccccc2c1
+74,16,CN(C)CCSCc1ccc2ccccc2c1
+74,17,CN(C)CCSCc1ccc2ccccc2c1
+74,18,CN(C)CCSCc1c(N)cccc1-c1ccccc1
+74,19,CN(C)CCSCCNC(=O)c1ccccc1
+74,20,CN(C)CC=CCc1nc2ccccc2[nH]1
+75,0,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,1,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,2,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,3,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,4,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,5,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,6,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,7,O=C(Nc1ccccc1F)c1ccco1
+75,8,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,9,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,10,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,11,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,12,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,13,O=C(Nc1nncs1)c1ccccc1F
+75,14,O=C(Nc1nncs1)c1ccccc1F
+75,15,N=C(N)NCc1ccccc1F
+75,16,N=C(N)NCc1ccccc1F
+75,17,N=C(N)NCc1ccccc1F
+75,18,N=C(N)NCc1ccccc1F
+75,19,N=C(N)NCc1ccccc1F
+75,20,N=C(N)NCCS(=O)(=O)c1ccccc1
+76,0,C=C1COC(CO)C1=O
+76,1,C=C1COC2(CC)OC12
+76,2,C=CC1CO1
+76,3,C=CC=CC1CO1
+76,4,C=CC=CC1(C)CO1
+76,5,C=CC=CC1(C)CO1
+76,6,C=CC(=C)CCc1ccccc1
+76,7,C=CC(=C)CCC1(C)CO1
+76,8,C=CC(=C)CCCC
+76,9,C=CC(=C)CCCC1(C)CO1
+76,10,C=CC(C)=CCCC1(C)CO1
+76,11,C=C(C)C=CCC(C)C
+76,12,C=C(C)C=CCC(C)C
+76,13,C=C(C)C=CCC(C)C
+76,14,C=C(C)C=CCC(C)C
+76,15,S=C(NCCCCc1ccccc1)Nc1ccccc1
+76,16,S=C(NCCCCc1ccccc1)Nc1ccccc1
+76,17,S=C(NCCCCc1ccccc1)NCc1ccccc1
+76,18,S=C(NCCCCc1ccccc1)NCc1ccccc1
+76,19,S=C(NCCCCc1ccccc1)NCc1ccccc1
+76,20,S=C(NCCCCCc1ccccc1)Nc1ccccc1
+77,0,O=C(COc1c(Cl)cccc1Cl)c1ccco1
+77,1,O=C(Cc1ccccc1Cl)Oc1c(Cl)cccc1Cl
+77,2,O=C(Cc1ccccc1Cl)OCc1ccco1
+77,3,O=C(Cc1ccccc1Cl)OCc1ccco1
+77,4,O=C(Cc1ccccc1Cl)NO
+77,5,O=C(Cc1ccccc1Cl)NOCc1ccco1
+77,6,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,7,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,8,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,9,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,10,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,11,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,12,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,13,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,14,O=C(CCCOc1ccccc1)N1CCN(c2c(Cl)cccc2Cl)CC1
+77,15,O=C(CCCc1ccccc1)Nc1ccccc1Cl
+77,16,O=C(CCCc1ccccc1)NCc1ccco1
+77,17,O=C(CCCc1ccccc1)NN=Cc1ccco1
+77,18,O=C(CCCc1ccccc1)NN=Cc1ccco1
+77,19,O=C(CCCCc1ccccc1)N1CCN(c2ccccc2)CC1
+77,20,O=C(CCCCc1ccccc1)NCc1ccco1
+78,0,COCC(=O)Oc1ccc(Cl)cc1
+78,1,COCC(=O)Oc1ccc(Cl)cc1
+78,2,COCC(C)(O)c1ccc(O)cc1
+78,3,COCC(C)(O)c1ccc(O)cc1
+78,4,COC(C)(C)c1cc(O)ccc1O
+78,5,COC(C)(C)c1cc(O)ccc1O
+78,6,COC(C)(C)c1cc(O)ccc1O
+78,7,CC(C)(C)C(O)(c1ccncc1)c1ccc(F)cc1
+78,8,CC(C)(C)C(O)(c1ccncc1)c1ccc(F)cc1
+78,9,CC(C)(C)C(O)(c1ccncc1)c1ccc(F)cc1
+78,10,CC(C)(C)C(O)(c1ccncc1)c1ccc(F)cc1
+78,11,CC(C)(C)C(O)(c1ccncc1)c1ccc(F)cc1
+78,12,CC(C)(C)C(=O)Nc1ccc(F)cc1
+78,13,CC(C)(C)C(=O)Nc1ccc(F)cc1
+78,14,CC(C)(C)C(=O)Nc1ccc(F)cc1
+78,15,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,16,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,17,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,18,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,19,CC(C)(C)C(=O)NCc1ccc(F)cc1
+78,20,CC(C)(C)C(=O)NCc1ccc(F)cc1
+79,0,COc1cc(C2CO2)c(OC)c(Cl)c1O
+79,1,COc1cc(C2CO2)c(OC)cc1C
+79,2,COc1cc(C2CO2)c(OC)cc1C
+79,3,COc1c(O)c(C(=O)c2ccccc2)c(Br)c(OC)c1Br
+79,4,COc1cc(OC)c(OC)c(C(=O)c2ccccc2)c1
+79,5,COc1cc(OC)c(O)c(C(=O)C=Cc2ccccc2)c1
+79,6,COC(=O)Cc1no[n+]([O-])c1C
+79,7,COC(=O)Cc1no[n+]([O-])c1C
+79,8,COC(=O)CCc1ccccc1
+79,9,COC(=O)CCc1ccccc1
+79,10,COC(=O)CCc1ccccc1
+79,11,COC(=O)CCC(C)C
+79,12,COC(=O)CCC(C)C
+79,13,COC(=O)CCCc1ccccc1
+79,14,CC(C)(C)SCCC(=O)c1ccccc1
+79,15,CC(C)CCC(=O)c1ccccc1
+79,16,CC(C)CCC(=O)c1ccccc1
+79,17,CC(C)CCC(=O)c1ccccc1
+79,18,CC(C)CCCC(C)C
+79,19,CC(C)CCCC(C)C
+79,20,CC(C)CCCC(C)C
+80,0,O=C1OC(=CBr)C(=O)C1=Cc1ccccc1
+80,1,O=C1OC(=CBr)C(=O)C1c1ccccc1
+80,2,O=C1OC(=Cc2ccccc2)c2c(O)cccc21
+80,3,O=C1OC(=Cc2ccccc2)c2c(O)cccc21
+80,4,O=C(O)c1cc(Br)ccc1O
+80,5,O=C(O)c1cc(Br)ccc1O
+80,6,O=C(O)c1ccc(Br)c(C(=O)O)c1
+80,7,O=C(O)c1ccc(Br)c(C(=O)O)c1
+80,8,O=C(O)c1ccc(Br)cc1C(=O)O
+80,9,O=C(O)c1ccc(Br)cc1C(=O)O
+80,10,O=C(O)c1ccc(Br)cc1C(=O)O
+80,11,O=C1NC(=S)SC1=Cc1ccc(C(=O)O)cc1
+80,12,O=C(O)C=Cc1ccc(C(=O)O)cc1
+80,13,O=C(O)C=Cc1ccc(C(=O)O)cc1
+80,14,O=C(O)C=Cc1ccc(C(=O)O)cc1
+80,15,O=C(O)C=Cc1ccc(C(=O)O)cc1
+80,16,O=C(O)C=Cc1ccc(C(=O)O)cc1
+80,17,O=C(C=Cc1ccc(C(=O)O)cc1)NO
+80,18,O=C(COC(=O)Cc1ccccc1)Nc1nncs1
+80,19,O=C(COC(=O)Cc1ccccc1)Nc1nncs1
+80,20,O=C(COC(=O)Cc1ccccc1)Nc1nncs1
+81,0,COc1cc2c(cc1OC)NC(=O)CC(OC(=O)c1cc(O)c(O)c(O)c1)=C2
+81,1,COc1ccc2c(OC(=O)Nc3cccc(Cl)c3)cccc2c1OC
+81,2,COc1cc(C(=O)Nc2cccc3c(OC)c(OC)ccc23)cc(OC)c1OC
+81,3,COc1cc2c(cc1OC)CC(OC(=O)Nc1cc(C)ccc1C)C=C2
+81,4,COc1cc2c(cc1OC)CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C=C2
+81,5,COc1cc2c(cc1OC)CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C=C2
+81,6,COc1cc2c(cc1OC)CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C=C2
+81,7,COc1cccc(NC(=O)COc2ccc3ccccc3c2)c1
+81,8,COCCNC(=O)c1cc(OC)c(OC)cc1N1CCCC1
+81,9,COCCNC(=O)c1cc(OC)c(OC)cc1N1CCCC1
+81,10,COCCNC(=O)c1cc(Oc2cncnc2)c2ccccc2c1
+81,11,COCCNC(=O)c1cccc(N(Cc2ccccc2)C(C)=O)c1
+81,12,COCCNC(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
+81,13,COCCNC(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
+81,14,COCCNC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1
+81,15,COCCNC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1
+81,16,COCCNC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1
+81,17,COCCNC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1
+81,18,COCCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1cccc2nonc12
+81,19,COCCNC(=O)CN(Cc1ccccc1)Cc1cccc(OC)c1
+81,20,COCCNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccccc1
+82,0,c1ccc(-c2noc3c2CCCC3)cc1
+82,1,c1ccc(-c2noc3c2CCCC3)cc1
+82,2,c1ccc(-c2noc3c2CCCC3)cc1
+82,3,c1ccc(Nc2cc(-c3ccccc3)no2)cc1
+82,4,c1ccc(Nc2cc(-c3ccccc3)no2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,10,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,11,COc1cccc(C=Nc2ccccc2)c1
+82,12,COc1cccc(C=Nc2ccccc2)c1
+82,13,COc1cccc(C=Nc2ccccc2)c1
+82,14,COc1cccc(C=NCc2ccccc2)c1
+82,15,COc1cccc(C=NCc2ccccc2)c1
+82,16,COc1cccc(CCn2ccnc2)c1
+82,17,COc1cccc(CCn2ccnc2)c1
+82,18,COc1cccc(CCNC(=N)N)c1
+82,19,COc1ccccc1CCNC(=N)N
+82,20,COc1ccccc1CCNC(=N)N
+83,0,C=CC1CC1(Cl)Cl
+83,1,C=CC1CC1(Cl)Cl
+83,2,C=CC1CC1(Cl)Cl
+83,3,C=CC(C1CC1)n1cncn1
+83,4,C=CC(C#N)=C(C)C
+83,5,C=CC(C#N)=C(C)C
+83,6,C=CC(C#N)=C(C)C
+83,7,C=CC(C#N)=C(C)C
+83,8,C=CC(CO)C(=O)N1CCOCC1
+83,9,C=CC(C=C(Cl)C(F)(F)F)CO
+83,10,C=CC1(C=CC(C)(C)O)CC1
+83,11,C=CC(CC(=O)O)n1cncn1
+83,12,C=CC(CC(=O)O)n1cncn1
+83,13,C=CC(C)C(=O)NCc1cccnc1
+83,14,CC(C)CC[S+]([O-])c1ccccn1
+83,15,CC(C)CCN=C(S)N1CCOCC1
+83,16,CC(C)CCN=C(S)Nc1cccc(Cl)n1
+83,17,CC(C)CCN=C(S)Nc1cccc(Cl)n1
+83,18,CC(C)CCN=C(S)NCc1ccccn1
+83,19,CC(C)CCNC(=O)c1cnccn1
+83,20,CC(C)CCCN=C(S)Nc1ccccn1
+84,0,CCOC(=O)c1cc(Cl)ccc1O
+84,1,CCOC(=O)c1cc(Cl)ccc1O
+84,2,CCOC(=O)c1cc(O)c(O)c(Cl)c1
+84,3,CCOC(=O)c1cc(O)c(O)c(Cl)c1
+84,4,CCOC(=O)c1cc(O)c(O)c(Cl)c1
+84,5,CCOC(=O)c1cc(O)c(O)c(Cl)c1
+84,6,CCOC(=O)c1cc(O)c(O)c(Cl)c1
+84,7,CCOC(=O)C(Cl)=Cc1cc(Cl)ccc1O
+84,8,CCN(CC)Cc1cc(Cl)ccc1O
+84,9,CCN(CC)Cc1cc(Cl)ccc1O
+84,10,CCN(CC)Cc1cc(Cl)ccc1O
+84,11,CCN(CC)Cc1cc(Cl)ccc1O
+84,12,CCN(CC)CC(O)c1ccccc1Cl
+84,13,CCN(CC)CC(O)c1ccccc1Cl
+84,14,CCN(CC)CC(O)c1ccccc1Cl
+84,15,CCN(CC)CC(O)c1ccccc1Cl
+84,16,CC(N)Cc1ccccc1Cl
+84,17,CC(N)Cc1ccccc1Cl
+84,18,CC(N)CCSc1ccccc1Cl
+84,19,CC(N)CCc1ccccc1Cl
+84,20,CC(N)CCc1ccccc1Cl
+85,0,O=C1CC2(O)C(O)C3C(Br)C4(Cc5cc(Cl)c(Cl)cc5C(=O)O4)OC3(O)CC3OC32O1
+85,1,O=C1CC2(O)C(O)C3C(Br)C4(Cc5cc(Cl)c(Cl)cc5C(=O)O4)OC3(O)CC3OC32O1
+85,2,O=C1CCCC2(O1)OC1(O)C(O)c3ccc(Br)cc3C(O)C(O)C1C2Br
+85,3,O=C1OC2(Cc3ccc(Br)cc31)OC(O)C(Cl)C2O
+85,4,O=C1OC2(Cc3ccc(Br)cc31)OC(O)C(Cl)C2O
+85,5,O=C1CC(O)C2OC3C(O)C4(O)c5ccc(O)cc5OC4CCC3(Br)C2O1
+85,6,O=C1CC(O)C2OC3C(O)C(O)CC4(CO)OC4C3(Cl)C2O1
+85,7,O=C1CC(O)CC(c2coc3c2ccc2ccccc23)O1
+85,8,O=C1c2cc(Br)ccc2OC2OC(CO)C(O)C12
+85,9,O=C1c2cc(Br)ccc2OC2OC(CO)C(O)C12
+85,10,O=C(O)c1c[nH]c2cc(OCc3cccc(Cl)c3)ccc2c1=O
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,12,O=C(c1c(O)[nH]c2ccccc2c1=O)c1c[nH]c2cc(Cl)ccc12
+85,13,O=C(c1cc2cc(Cl)ccc2o1)N1CC(OCc2ccccn2)C2COCC21
+85,14,O=C(c1cc2cc(Cl)ccc2o1)N1CC2CC3CCCCN3CC2(CO)C1
+85,15,O=C(c1cc2cc(Cl)ccc2o1)N1CC2CCN(c3ccccn3)CC2(CO)C1
+85,16,O=C(c1cc2ccccc2o1)N1CC(CO)C(CN2CCC(O)CC2)C1
+85,17,O=C(c1cc2ccccc2o1)N1CC(CO)C(CN2CCC(O)CC2)C1
+85,18,O=C(CSc1nc(-c2ccco2)nc2ccccc12)N1CCCc2ccccc21
+85,19,O=C(CSc1nc(-c2ccco2)nc2ccccc12)N1CCCc2ccccc21
+85,20,O=C(CSc1nc(-c2ccco2)nc2ccccc12)N1CCCc2ccccc21
+86,0,COc1ccc2c(c1)Cc1cc(O)ccc1C2=O
+86,1,COc1ccc2c(c1)Cc1cc(O)ccc1C2=O
+86,2,COc1ccc2c(c1)Cc1cc(O)ccc1C2=O
+86,3,COc1ccc2c(c1)Cc1cc(O)ccc1C2=O
+86,4,COc1ccccc1-c1ccc(O)c(O)c1
+86,5,COc1ccccc1-c1ccc(O)c(O)c1
+86,6,COc1ccccc1-c1ccc(O)c(O)c1
+86,7,COc1ccccc1-c1ccc(O)c(O)c1
+86,8,COc1ccccc1-c1ccc(O)c(O)c1
+86,9,COc1ccccc1C1CC(O)N1S(=O)(=O)c1ccccc1
+86,10,COc1ccccc1C1CC(=O)N1
+86,11,COc1ccccc1C1CC(=O)N1S(C)(=O)=O
+86,12,COc1ccccc1C1CC(=O)N1S(C)(=O)=O
+86,13,COc1ccccc1C=NNC(=O)c1ccc(F)cc1
+86,14,COc1ccccc1C=NNC(=O)c1ccccc1
+86,15,COc1ccccc1C=NNC(=O)c1ccccc1
+86,16,COc1ccccc1C=NNC(=O)c1ccccc1
+86,17,COc1ccccc1C=NNC(=O)c1ccc(F)cc1
+86,18,COc1ccccc1C=NNC(=O)c1ccc(C)cc1
+86,19,COc1ccccc1C=NNC(=O)c1ccc(C)cc1
+86,20,COc1ccccc1C=NNC(=O)c1ccc(C)cc1
+87,0,C=CCOn1ccc(=O)n(C)c1=O
+87,1,C=CCON=C(C)c1ccc(Br)cc1
+87,2,C=CCOC(=S)NN=Cc1ccc(O)cc1
+87,3,C=CCN(Cc1ccccc1)C(=O)OCc1ccccc1
+87,4,C=CCN(Cc1ccccc1)C(=S)OCc1ccccc1
+87,5,C=CCN(CC=C)C(=O)c1ccc(OC)cc1
+87,6,C=CCN(CC=C)C(=O)c1ccc(OC)cc1
+87,7,C=CCN(CC=C)C(=O)c1ccc(OC)cc1
+87,8,C=CCN(CC=C)C(=O)c1ccc(OC)cc1
+87,9,C=CCN(CC=C)C(=O)c1ccc(OC)cc1
+87,10,C=CCN(CC=C)CC(O)c1ccccc1
+87,11,C=CCN(CC=C)CC(O)c1ccccc1
+87,12,C=CCN(CC=C)CC(O)c1ccccc1
+87,13,C=CCN(CC=C)CC(O)c1ccccc1
+87,14,C=CCN(CC=C)CC(O)Cc1ccccc1
+87,15,C=CCN(CC=C)CCC(=NO)c1ccccc1
+87,16,C=CCN(CCCC(N)=O)C(=O)OCc1ccccc1
+87,17,C=CCN(CCCC(N)=O)Cc1ccccc1
+87,18,C=CCN(CCCC(N)CS)c1ccccc1
+87,19,C=CCN(CCCC(N)CS)c1ccccc1
+87,20,C=CCN(CCCCN=C(N)N)C(=O)OCc1ccccc1
+88,0,O=c1oc2cc(O)ccc2c(O)c1C(c1cccc(Br)c1)c1ccc(O)c(O)c1
+88,1,O=c1oc2cc(O)ccc2c(O)c1C(c1ccc(O)cc1)c1cccc(Br)c1
+88,2,O=C(O)c1c(O)c(O)cc2oc(=O)cc(-c3cc(O)c(O)c(Br)c3)c12
+88,3,O=c1cc(-c2cc(O)c(O)c(Br)c2)c2ccc(O)c(C=Cc3ccc(O)cc3)c2o1
+88,4,O=c1cc(CO)c2c(OS(=O)(=O)c3ccc(Cl)cc3)cc(OCc3ccccc3)cc2o1
+88,5,O=C(O)c1cc(OS(=O)(=O)c2ccc(Cl)cc2)c2c(CO)cc(=O)oc2c1
+88,6,O=c1cc(CO)c2c(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)cccc2o1
+88,7,O=C(COc1ccccc1Br)NN=Cc1ccc(C(=O)O)cc1
+88,8,O=C(COc1cc(C(F)(F)F)cc(Br)c1Br)NN=Cc1ccc2c(c1)OCO2
+88,9,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+88,10,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+88,11,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+88,12,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+88,13,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+88,14,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+88,15,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc(C(F)(F)F)c1
+88,16,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc(C(F)(F)F)c1
+88,17,O=C(CCN1C(=O)CSC1c1ccccc1F)NCCc1ccc(O)cc1
+88,18,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1Cc2ccccc2CC1CCO
+88,19,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccc(O)c1
+88,20,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccc(OC(F)(F)F)c1
+89,0,O=c1[nH]c(=S)[nH]n1-c1ccccc1O
+89,1,O=C1NC(=S)NC1(O)c1ccccc1Cl
+89,2,O=C1NC(=S)NC1(c1ccccc1)c1ccccc1O
+89,3,O=C1NC(=S)NC1(c1ccccc1)c1ccccc1O
+89,4,O=C1NC(=S)NC1=Cc1c(O)cc(O)cc1O
+89,5,O=C1NC(=S)NC1=Cc1c(O)cc(O)cc1O
+89,6,O=C1NC(=S)NC1=Cc1c(O)cc(O)cc1O
+89,7,O=C(NC(c1ccccc1F)P(=O)(O)O)c1ccco1
+89,8,O=C(NC(c1ccccc1F)P(=O)(O)O)c1ccco1
+89,9,O=C(NC(c1ccccc1F)P(=O)(O)O)c1ccccc1
+89,10,O=C(NC(c1ccccc1F)P(=O)(O)O)c1ccccc1
+89,11,O=C(NC(c1ccccc1F)P(=O)(O)O)c1ccccc1
+89,12,O=C(NC(Cc1ccccc1)P(=O)(O)O)c1c(Cl)cccc1Cl
+89,13,O=C(NC(Cc1ccccc1)P(=O)(O)O)c1c(Cl)cccc1Cl
+89,14,O=C(NC(Cc1ccccc1)P(=O)(O)O)c1c(Cl)cccc1Cl
+89,15,O=C(NC(Cc1ccccc1)P(=O)(O)O)c1ccccc1F
+89,16,O=C(NC(Cc1ccccc1)P(=O)(O)O)c1ccccc1F
+89,17,O=C(NCC1(c2ccccc2)CCC1)Nc1c(F)cccc1F
+89,18,O=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1F
+89,19,O=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1F
+89,20,O=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1F
+90,0,O=C1Cc2c(O)cc(O)cc2O1
+90,1,O=C1Cc2c(O)cc(O)cc2O1
+90,2,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,3,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,4,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,5,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,6,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,7,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,8,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,9,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,10,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,12,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,13,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,14,COc1ccc(C(=O)Oc2ccc(O)cc2)cc1
+90,15,COc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
+90,16,COc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
+90,17,COc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
+90,18,COc1cccc(C(=O)OC(C)C)c1
+90,19,COc1cccc(C(=O)OC(C)C)c1
+90,20,COc1cccc(C(=O)OC(C)C)c1
+91,0,O=S1(=O)CC(O)C(O)C1c1ccc(Cl)c(Cl)c1
+91,1,O=S1(=O)CC(O)C(CO)C1O
+91,2,O=S1(=O)CC(O)C(CO)C1O
+91,3,O=S1(=O)CC(O)C(CO)C1O
+91,4,O=S1(=O)CC(O)C(CO)C1O
+91,5,O=S1(=O)CC(CO)C(O)C1O
+91,6,O=S1(=O)CC(CO)C(O)C1O
+91,7,O=P(O)(O)C(F)(F)C1=CCCC(CO)C1
+91,8,O=P(O)(O)C(F)(F)CC1OC(O)C(O)C(O)C1O
+91,9,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,10,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,11,O=P(O)(O)CC(CO)CP(=O)(O)O
+91,12,O=P(O)(O)CC(CO)CP(=O)(O)O
+91,13,O=P(O)(O)CC(C#Cc1ccc(F)cc1)P(=O)(O)O
+91,14,O=P(O)(O)C#CC(O)(CCP(=O)(O)O)C(O)O
+91,15,O=P(O)(O)C#CC(O)(CCP(=O)(O)O)C(O)CO
+91,16,O=P(O)(O)CCC(O)C#Cc1ccc(F)cc1
+91,17,O=P(O)(O)CCC(O)C#Cc1ccc(F)cc1
+91,18,O=P(O)(O)CCCC(SC1OC(CO)C(O)C(O)C1O)P(=O)(O)O
+91,19,O=C(O)C(CCCP(=O)(O)O)SCc1ccc(F)cc1
+91,20,O=P(O)(O)CCCC(SCc1ccc(F)cc1)C(O)(O)C(F)(F)F
+92,0,CCC(C)n1nc2c(n1)C(c1ccccc1Br)C(C#N)=C(N)O2
+92,1,CCC(C)n1nc(-c2ccc3c(c2)OCO3)oc1=O
+92,2,CCC(C)n1nc(-c2ccc3c(c2)OCO3)oc1=O
+92,3,CCC(C)n1nc(-c2ccc3c(c2)OCO3)oc1=O
+92,4,CCC(C)n1nc(-c2ccc3c(c2)OCO3)oc1=O
+92,5,CCC(C)n1nc(-c2ccc3c(c2)OCO3)oc1=O
+92,6,CCC(C)n1nc(-c2ccccc2C(=O)OC)oc1=O
+92,7,CCC(C)n1nc(-c2ccccc2C(=O)OC)oc1=O
+92,8,CCC(C)n1nc(-c2ccccc2C(=O)OC)oc1=O
+92,9,CCC(C)c1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1
+92,10,CCC(C)c1nn(-c2ccccc2C(=O)O)c(=O)n1Cc1ccccc1
+92,11,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,12,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,13,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,14,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,15,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,16,CCC(C)C(NCc1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,17,CCC(C)C(NCc1ccnc(-c2ccccc2)n1)C(=O)Nc1ccccc1C
+92,18,CCC(C)C(NCc1ccnc(-c2ccccc2)n1)C(=O)Nc1ccccc1C
+92,19,CC(C)CC(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,20,CC(C)CC(NC(=O)Cc1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+93,0,COc1ccc2c(c1)C(=NO)C(C(=O)O)=N2
+93,1,COc1ccc2c(c1)C(=NO)C(C(=O)O)=N2
+93,2,COc1ccc2c(c1)C(=NO)C(C(=O)O)=N2
+93,3,COc1ccc(C2CCOP(=O)(NC3CCCCC3)N2C)cc1
+93,4,COc1ccc(C2CCOP(=O)(NC3CCCCC3)N2C)cc1
+93,5,COc1ccc(C2CCOP(=O)(NCc3ccco3)N2C)cc1
+93,6,COc1ccc(C2c3ccccc3OP(=O)(O)N2CCO)cc1
+93,7,COc1ccc(C2c3ccccc3OP(=O)(O)N2CCO)cc1
+93,8,COc1ccc(C2c3ccccc3OP(=O)(O)N2CCO)cc1
+93,9,COc1ccc(C2N=C(N)N=C(N)N2Cc2ccccc2)cc1OC
+93,10,COc1ccc(C2N=C(N)N=C(N)N2)cc1OC
+93,11,COc1ccc(C2N=C(N)N=C(N)N2)cc1OC
+93,12,COc1ccc(C2N=C(N)N=C(N)N2)cc1OC
+93,13,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
+93,14,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
+93,15,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8848a66a77014d1eaca91aabf0cd8e6ab7be7898
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_5.csv
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+79,0,CCN(CC)CCCC(C)=O
+79,1,CCN(CC)CCCC(C)=O
+79,2,CCN(CC)CCCC(C)=O
+79,3,CCN(CC)CCCC(C)=O
+79,4,CCN(CC)CCCC(C)=O
+79,5,CCN(CC)CCCC(C)=O
+79,6,CCN(CC)CCCC(C)=O
+79,7,CCN(CC)CCCC(C)=O
+79,8,CCN(CC)CCCC(C)=O
+79,9,CCN(CC)CCCC(=O)O
+79,10,CCN(CC)CCCC(=O)O
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+79,12,CCOC(=O)Cc1nnc(-c2ccccc2)s1
+79,13,CCOC(=O)Cc1nnc(-c2ccccc2)s1
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+80,4,O=C(CNCc1cccs1)NC(=O)c1ccccc1
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+81,20,CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
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+82,2,Clc1ccccc1CNCc1cccs1
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+83,2,CCCC(=O)NCC(c1cccnc1)N1CCOCC1
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+85,6,COC(=O)Cc1c(Br)[nH]c2ccc(OC)cc12
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+85,8,COC(=O)Cc1[nH]c2ccccc2c1Br
+85,9,COC(=O)c1cc2c(cnc3ccccc32)cc1OC(C)=O
+85,10,COC(=O)c1c(-c2ccco2)c2cc(Cl)ccc2n1C
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+85,17,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)CCC(c5ccoc5)C43O)C2)OC(C)C1O
+85,18,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)CCC(c5ccoc5)C43O)C2)OC(C)C1O
+85,19,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Cl)cc21
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+86,0,Cc1ccccc1CNC(=O)C(C)C
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+86,6,Cc1ccccc1CSCC(=O)N1CCCCC1
+86,7,Cc1ccccc1CSC(C)C(=O)N1CCCCC1
+86,8,Cc1ccccc1CSC(C)C(=O)N1CCCCC1
+86,9,Cc1ccccc1CSC(C)C(=O)N1CCCCC1
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+86,12,COc1ccccc1C=NNC(=O)c1ccncc1
+86,13,COc1ccccc1C=NNC(=O)c1ccncc1
+86,14,COc1ccccc1C=NNC(=O)c1ccncc1
+86,15,COc1ccccc1-c1c[nH]c(C(N)=O)n1
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+87,0,CCCCNC(=O)CCC(N)=O
+87,1,CCCCNC(=O)CC(N)Cc1ccccc1
+87,2,CCCCNC(=O)CC(N)Cc1ccccc1
+87,3,CCCCNC(=O)CC(N)Cc1ccccc1
+87,4,CCN(CC)CCCNC(=O)C(C)C
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+87,7,CCN(CC)CCCNC(=O)C(C)C
+87,8,CCN(CC)CCCNC(=O)C(C)C
+87,9,CCN(CC)CCCNC(=O)C(C)C
+87,10,CCN(CC)CCCN=C(N)N
+87,11,C=CCNC(=O)CC(N)Cc1ccccc1
+87,12,C=CCNC(=S)NCCc1ccccc1
+87,13,C=CCNC(=S)NN=CCC(C)C
+87,14,C=CCNC(=S)NN=CCC(C)C
+87,15,C=CCNC(=S)NN=CCC(C)C
+87,16,C=CCNC(=S)NN=CCC(C)C
+87,17,C=CCNC(=S)NN=Cc1ccc(O)cc1
+87,18,C=CCNC(=S)NN=Cc1ccc(O)cc1
+87,19,C=CCNC(=S)NN=Cc1ccc(O)cc1
+87,20,C=CCN(CC=C)CC(O)c1ccccc1
+88,0,CCCCCCCCCC(=O)NNC(=O)C(C)(C)C
+88,1,CCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)N
+88,2,CCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)N
+88,3,CCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)N
+88,4,CCCCCCNC(=O)CC(=O)NNC(=O)c1ccccc1
+88,5,C=CCNC(=O)CCC(=O)NNC(=O)c1ccc(C)cc1
+88,6,C=CCNC(=O)CCC(=O)NNC(=O)c1ccc(OC)cc1
+88,7,C=CCNC(=O)CCC(=O)NNC(=O)c1ccc(OC)cc1
+88,8,C=CCNC(=O)CCC(=O)NN=Cc1cc(OC)c(OC)c(OC)c1OC
+88,9,C=CCNC(=O)CCC(=O)NN=Cc1c(OC)ccc(OC)c1OC
+88,10,C=CCNC(=O)CCC(=O)NN=Cc1cc(OC)ccc1OC
+88,11,C=CCNC(=O)CC1(CC(=O)O)CCN(C(=O)c2ccccc2OC)CC1
+88,12,C=CCNC(=O)CC1(CC(=O)O)CCN(C(=O)c2ccccc2OC)CC1
+88,13,C=CCNC(=O)C(Cc1ccccc1)NC(=O)C1CC(O)CN1C(=O)CC(C)C
+88,14,C=CCNC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)NC(=O)CC(C)C
+88,15,C=CCNC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)NC(=O)CC(C)C
+88,16,COc1ccccc1CNC(=O)CC(C)S(=O)(=O)c1cccc(Br)c1
+88,17,COc1ccccc1CNC(=O)CC(C)Oc1cc(C)ccc1C
+88,18,COc1ccc2c(c1CNC(=O)CC1SC(=N)NC1=O)C1(CCCC(C)C1)C(C)(C)C1(C2)CC(C)(C)CC2(CCCCC2)C1
+88,19,COc1ccc2c(c1CNC(=O)CC1SC(=N)NC1=O)C1(CCCC(C)C1)C(C)(C)C1(C2)CC(C)(C)CC2(CCCCC2)C1
+88,20,COc1ccc2c(c1CNC(=O)CC1SC(=N)NC1=O)C(F)(F)CC1(CCCCC1(O)C(C)(C)C)C2(C)C
+89,0,CNC(=O)NCC(C)C
+89,1,CNC(=O)NCC(C)C
+89,2,CNC(=O)NCC(C)C
+89,3,CNC(=O)NCC(C)(C)C
+89,4,CNC(=O)NCC(C)(C)C
+89,5,CNC(=O)NC(CC(C)C)c1ccccc1
+89,6,CNC(=S)NCC(C)C
+89,7,CNC(=S)NCC(C)(C)O
+89,8,O=C(NCc1ccccc1)NCC(F)(F)F
+89,9,O=C(NCc1ccccc1)NCC(F)(F)F
+89,10,O=C(NCC(F)(F)F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1[N+](=O)[O-]
+89,11,O=C(NCC(F)(F)F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1[N+](=O)[O-]
+89,12,O=C(NCC(F)(F)F)c1ccccc1Cl
+89,13,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,14,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,15,O=C(NN=Cc1ccccc1F)C(Cl)(Cl)Cl
+89,16,O=C(NN=Cc1ccccc1F)C(Cl)(Cl)Cl
+89,17,O=C(NN=Cc1ccccc1F)C(Cl)(Cl)Cl
+89,18,O=C(NN=Cc1ccccc1F)C(Cl)(Cl)Cl
+89,19,O=C(NN=Cc1ccccc1F)C(Cl)(Cl)Cl
+89,20,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+90,0,CCNC(=O)C(C)OC(=O)c1ccccc1
+90,1,CCNC(=O)C(C)Oc1ccccc1
+90,2,CCNC(=O)C(C)Oc1ccccc1
+90,3,CCOC(=O)C1(NC(=O)c2ccccc2)CCCCCC1
+90,4,CCOC(=O)C1(NC(=O)c2ccccc2)CCCCCC1
+90,5,CCOC(=O)C1(NC(=O)c2ccccc2)CCCCCC1
+90,6,CCOC(=O)C1(NC(=O)c2ccccc2)CCCCCC1
+90,7,CCOC(=O)C1(NC(=O)c2ccccc2)CCCCCC1
+90,8,COc1cccc(NC(=O)C(C)O)c1
+90,9,COc1cccc(NC(=O)C(C)O)c1
+90,10,COc1cccc(NC(=O)C(C)O)c1
+90,11,COc1cccc(NC(=O)C(C)O)c1
+90,12,COc1ccc(NC(=O)C(C)O)cc1
+90,13,COc1ccc(NC(=O)C(C)O)cc1
+90,14,COc1ccc(N(C(=O)c2ccco2)C(C)C)cc1
+90,15,COc1ccc(OC(=O)C(C)O)cc1
+90,16,COc1ccc(OC(=O)C(C)O)cc1
+90,17,COc1ccc(OC(=O)c2ccccn2)cc1[N+](=O)[O-]
+90,18,COc1ccc(OC(C)C(=O)O)cc1
+90,19,COc1ccc(OC(C)C(=O)O)cc1Cl
+90,20,COc1ccc(OC(C)C(=O)O)cc1Cl
+91,0,N=C(N)CCCC(=O)OCC(F)(F)F
+91,1,N=C(N)CCCC(=O)OCC(O)C(F)F
+91,2,N=C(N)CCCC(O)C(O)C(F)(F)F
+91,3,N=C(N)CCCC(O)C(O)C(F)(F)F
+91,4,N=C(N)CCCC(O)C(O)C(F)(F)F
+91,5,N=C(N)CCCC(O)C(O)C(F)(F)F
+91,6,N=C(N)CCC(=O)OCC(O)C(F)(F)F
+91,7,N=C(N)CCCSC(=S)NC(=O)c1ccco1
+91,8,CC(C)N(Cc1ccco1)C(=S)SCCCC(=N)N
+91,9,CC(C)N(Cc1ccco1)C(=S)SCCCC(=N)N
+91,10,N=C(N)CCCSC(=S)N(Cc1ccco1)C1CCCC1
+91,11,N=C(N)CCC(O)C(O)C(O)CO
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..67844c66e65719cd5d84ff54f55f4376624c8ebe
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_6.csv
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+4,15,O=C(Cc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1cccnc1
+4,16,O=C(Cc1ccccc1)NC(=S)N1CCOCC1
+4,17,O=C(Cc1ccccc1)NC(=S)N1CCOCC1
+4,18,O=C(Cc1ccccc1)NC(=S)N1CCOCC1
+4,19,CC(C)(C)CC(Cl)(Cl)Cl
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+5,0,Sc1c(Cl)cccc1SCc1ccccc1
+5,1,Sc1c(Cl)cccc1SCc1ccccc1
+5,2,Sc1c(Cl)cccc1SCc1ccccc1
+5,3,Sc1c(Cl)cccc1SCc1ccccc1
+5,4,SCCSc1ccccc1
+5,5,O=C(CSc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+5,6,O=C(CSc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+5,7,O=C(CSc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+5,8,O=C(CSc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+5,9,Oc1c(Cl)cccc1CS
+5,10,Oc1c(Cl)cccc1CS
+5,11,NOCCc1ccccc1
+5,12,NOCCc1ccccc1
+5,13,NOCCc1ccccc1
+5,14,NOCCc1ccccc1
+5,15,NOCCc1ccccc1
+5,16,NOCCc1ccccc1
+5,17,NOCCc1ccccc1
+5,18,NOCCc1ccccc1
+5,19,NOCCc1ccccc1
+5,20,NOCCCn1ccnc1
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+6,3,COC(=O)COc1ccccc1[N+](=O)[O-]
+6,4,COC(=O)COc1ccccc1[N+](=O)[O-]
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+6,7,COC(=O)COc1c(OC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
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+6,17,CC(C)(C)C(=O)Nc1c(Cl)cccc1S(N)(=O)=O
+6,18,CCCCCC(=O)Nc1c(O)c(O)c([N+](=O)[O-])c(O)c1O
+6,19,CCCCCC(=O)Nc1c(O)c(O)c([N+](=O)[O-])c(O)c1O
+6,20,CCCCCC(=O)NC(=O)Nc1c(Cl)cccc1Cl
+7,0,O=S(=O)(c1ccc(I)cc1)N1CCC(O)CC1
+7,1,O=S(=O)(c1ccc(I)cc1)N1CCC(O)CC1
+7,2,O=S(=O)(c1ccc(I)cc1)N1CCC(O)CC1
+7,3,O=S(=O)(c1ccc(I)cc1)N1CCCCC1CO
+7,4,O=S(=O)(c1ccc(F)cc1)c1ccccc1OCc1ccccc1
+7,5,O=S(=O)(c1ccc(F)cc1)c1ccccc1OCc1ccccc1
+7,6,O=S(=O)(c1ccc(F)cc1)c1ccccc1OCc1ccccc1
+7,7,O=S(=O)(c1ccc(F)cc1)c1ccccc1OCc1ccccc1
+7,8,CSCC(=O)c1ccccc1O
+7,9,CSCCC(=O)Nc1ccccc1F
+7,10,CSCCC(=O)Nc1ccccc1F
+7,11,O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1
+7,12,O=C(C=Cc1ccccc1)c1ccc(F)cc1
+7,13,O=C(C=Cc1ccccc1)C=Cc1ccccc1F
+7,14,O=C(C=Cc1ccccc1)C=Cc1ccc(F)cc1
+7,15,O=C(Cc1ccccc1)NCc1ccco1
+7,16,O=C(Cc1ccccc1)NCc1ccco1
+7,17,O=C(CCc1ccccc1)NC1CCCC1
+7,18,O=C(CCc1ccccc1)NC1CCCCCCC1
+7,19,O=C(CCc1ccccc1)NC1CCCCCCC1
+7,20,O=C(CCc1ccccc1)NC1CCCCCCC1
+8,0,O=C1NC(O)(c2ccccc2)c2c(O)ccc(O)c21
+8,1,O=C1Nc2c(O)ccc(O)c2C1O
+8,2,O=C1Nc2c(O)ccc(O)c2C1O
+8,3,O=C1Nc2c(O)ccc(O)c2C1O
+8,4,O=C1Nc2c(O)ccc(O)c2C1O
+8,5,O=C1Nc2cccc(O)c2C1=CO
+8,6,O=C(Nc1c(Cl)cccc1Cl)c1ccccc1OCc1ccccc1
+8,7,O=C(Nc1c(Cl)cccc1Cl)c1ccccc1OCc1ccccc1
+8,8,O=C(Nc1c(Cl)cccc1Cl)c1ccccc1OCc1ccccc1
+8,9,Oc1c(Br)c(O)c(Br)c(C(O)c2ccccc2)c1Br
+8,10,Oc1c(Br)c(O)c(Br)c(C(O)c2ccccc2)c1Br
+8,11,Oc1c(Br)c(NCc2ccccc2)c2ccccc2c1O
+8,12,Oc1c(Br)c(NCc2ccccc2)c2ccccc2c1O
+8,13,Oc1c(Br)c(NCc2ccccc2)c2ccccc2c1O
+8,14,Oc1c(Br)c(CNc2ccccc2)c2ccccc2c1O
+8,15,OCC(=Cc1ccccc1)Oc1ccccc1O
+8,16,OCC(=Cc1ccccc1)Oc1ccccc1O
+8,17,OCC(=Cc1ccccc1)OCC(O)c1ccccc1
+8,18,C=CC(=C)C=Cc1c(O)cc(O)c(O)c1C
+8,19,C=CC(N)C(O)Cc1ccccc1
+8,20,C=CC(N)C(O)Cc1ccccc1
+9,0,O=c1c2ccccc2nc(O)n1-c1ccc(O)cc1
+9,1,O=c1nc(O)n(-c2ccc(O)cc2)c2ccccc12
+9,2,Oc1ccc(N2CCSC2=Nc2ccccc2)cc1
+9,3,Oc1ccc(N2CCSC2=Nc2ccccc2)cc1
+9,4,Oc1ccc(N2CCSC2=Nc2ccccc2)cc1
+9,5,Oc1ccc(N2CCSC2=Nc2ccccc2)cc1
+9,6,Oc1ccc(N2CCSC2=Nc2ccccc2)cc1
+9,7,S=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1
+9,8,S=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1
+9,9,S=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1
+9,10,S=C(Nc1ccccc1)NC1CCCCCCC1
+9,11,S=C(Nc1ccccc1)NC1CCCCCCC1
+9,12,S=C(Nc1ccccc1)NC1CCCCCCC1
+9,13,S=C(Nc1ccccc1)NC1CCCCCCC1
+9,14,S=C(Nc1cccc2ccccc12)NC1CCCCC1
+9,15,S=C(NCc1ccccc1)NC1CCCCC1
+9,16,CC(CNc1ccccc1)=NNC(N)=S
+9,17,CC(CNc1ccccc1)=NNC(N)=S
+9,18,CC(CNC(=S)Nc1ccccc1)C1CCCCC1
+9,19,CC(CNC(=S)Nc1ccccc1)C1CCCCC1
+9,20,CC(CNC(=S)Nc1ccccc1)C1CCCCC1
+10,0,CS(=O)(=O)CCc1ccccc1Cl
+10,1,CS(=O)(=O)CCc1ccccc1Cl
+10,2,O=P(O)(O)CCc1ccccc1Cl
+10,3,O=P(O)(O)CCc1ccccc1Cl
+10,4,O=P(O)(O)CCCOc1ccccc1Cl
+10,5,O=P(O)(C#CC1CC1)CCc1ccccc1Cl
+10,6,O=P(O)(C#CC1CC1)CCc1ccccc1Cl
+10,7,O=P(O)(CCCc1ccccc1)c1ccco1
+10,8,O=P(O)(CCCc1ccccc1)C(Cl)(Cl)Cl
+10,9,O=P(O)(CCCc1ccccc1)C(Cl)(Cl)Cl
+10,10,O=P(O)(CCCCO)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+10,11,O=P(O)(CCCc1ccccc1)C(Cl)(Cl)Cl
+10,12,O=P(O)(CCCC(F)(F)F)c1ccccc1
+10,13,O=P(O)(CCCC(F)(F)F)Cc1ccccc1
+10,14,O=P(O)(CCCC(F)(F)F)Cc1ccccc1
+10,15,FC(F)(F)CCCCC(Cl)(Cl)Cl
+10,16,FC(F)(F)CCCCC(Cl)(Cl)Cl
+10,17,FC(F)(F)CCCCC(Cl)c1ccccc1
+10,18,NC(CCCCC(Cl)Cl)C(=O)O
+10,19,NC(CCCCCC(F)(F)F)C(=O)O
+10,20,NC(CCCCCC(F)(F)F)C(=O)O
+11,0,O=C(c1ccccc1Br)N1CCOCC1
+11,1,O=C(c1ccccc1Br)N1CCOCC1
+11,2,O=C(c1ccccc1Br)N1CCOCC1
+11,3,O=C(C(=Cc1ccccc1Cl)S(=O)(=O)c1ccccc1Cl)c1ccccc1
+11,4,O=C(C(=Cc1ccccc1Cl)S(=O)(=O)c1ccccc1Cl)c1ccccc1
+11,5,O=C(C(=Cc1ccccc1Cl)c1ccccc1Cl)c1ccccc1
+11,6,O=C(C(=Cc1ccccc1Cl)c1ccccc1Cl)c1ccccc1
+11,7,O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1Cl
+11,8,O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1Cl
+11,9,O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1Cl
+11,10,O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1Cl
+11,11,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,12,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,13,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1Cl
+11,14,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,15,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,16,O=C(CC(=O)c1ccccc1)Nc1ccccc1Cl
+11,17,CC(C)C(C(=O)Nc1ccccc1Cl)c1ccccc1
+11,18,CC(C)C(C(=O)Nc1ccccc1Cl)c1ccccc1
+11,19,CC(C)C(C(=O)Nc1ccccc1Cl)c1ccccc1
+11,20,CC(C)CC(=O)Nc1ccccc1Cl
+12,0,O=S(=O)(c1ccccc1)c1ccccc1O
+12,1,O=C(O)c1c(Cl)c(Cl)c(Cl)c(S(=O)(=O)c2ccccc2)c1Cl
+12,2,O=C(O)c1cc(O)cc(-c2ccccc2)c1O
+12,3,O=C(O)c1cc(O)cc(-c2ccccc2)c1O
+12,4,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,5,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,6,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+12,9,O=C(Cc1ccccc1)Oc1ccccc1
+12,10,O=C(Cc1ccccc1)Oc1ccccc1
+12,11,O=C(Cc1ccccc1)Oc1ccccc1
+12,12,O=C(Cc1ccccc1)Oc1ccccc1
+12,13,O=C(CCc1ccccc1)Oc1ccccc1
+12,14,O=C(CCc1ccccc1)Oc1ccccc1
+12,15,O=C(CCc1ccccc1)Oc1ccccc1
+12,16,O=C(CCc1ccccc1)Oc1ccccc1
+12,17,O=C(CCc1ccccc1)Oc1ccccc1
+12,18,O=C(CCc1ccccc1)OC(c1ccccc1)c1ccccc1
+12,19,O=C(O)C(=O)CCc1ccccc1
+12,20,O=C(O)C(=O)CCc1ccccc1
+13,0,O=c1cc(-c2ccccc2-c2ccc(Cl)cc2)c2ccc(Cl)cc2[nH]1
+13,1,O=c1cc(-c2ccccc2-c2ccc(Cl)cc2)c2ccc(Cl)cc2[nH]1
+13,2,Oc1ccc(-c2ccccc2-c2ccc(Cl)c(Cl)c2)cc1CN1CCCCC1
+13,3,Oc1ccc(-c2ccccc2-c2ccc(Cl)c(Cl)c2)cc1CN1CCCCC1
+13,4,Oc1ccc(-c2ccccc2-c2ccc(Cl)c(Cl)c2)cc1CN1CCCCC1
+13,5,Oc1ccc(-c2ccccc2-c2ccc(Cl)c(Cl)c2)cc1
+13,6,Oc1ccc(-c2ccccc2-c2ccc(Cl)c(Cl)c2)cc1
+13,7,Oc1ccc(-c2ccccc2-c2ccc(Cl)c(Cl)c2)cc1
+13,8,Oc1ccc(-c2cccc(-c3ccccc3Cl)c2)cc1CN1CCOCC1
+13,9,Oc1ccc(-c2cccc(-c3ccccc3Cl)c2)cc1CN1CCOCC1
+13,10,Fc1ccc(-c2cccc(-c3cccc(Cl)c3)c2)cc1
+13,11,Fc1ccc(-c2cccc(-c3cccc(Cl)c3)c2)cc1
+13,12,Fc1ccc(-c2cccc(Cc3ccccc3Cl)c2)cc1
+13,13,Fc1ccc(-c2cccc(Cc3ccncc3)c2)cc1Cl
+13,14,Fc1ccc(-c2cccc(Cc3ccncc3)c2)cc1
+13,15,Cc1ccc(-c2cnc(-c3cccc(C)c3)nc2)cc1
+13,16,Cc1ccc(CC(c2cccnc2)c2cccc(Cl)c2)cc1
+13,17,Cc1ccc(CC(Cc2ccccc2)c2cccc(Cl)c2)cc1
+13,18,Cc1ccc(CC(Cc2ccccc2)c2cccc(Cl)c2)cc1
+13,19,Cc1ccc(CC(C)(C)CN2CCOCC2)cc1
+13,20,Cc1ccc(CCC(=O)Nc2ccccc2C)cc1
+14,0,O=C(c1c(Cl)ccc2ccccc12)N1CCCC1
+14,1,O=C(c1c(Cl)ccc2ccccc12)N1CCCC1
+14,2,O=C(c1c(Cl)ccc2ccccc12)N1CCCC1
+14,3,O=C(c1c(Cl)ccc2ccccc12)N1CCCC1
+14,4,O=C(c1c(Cl)ccc2ccccc12)N1CCCC1
+14,5,O=C(c1cccc2ccccc12)N1CCCC1
+14,6,O=C(Cc1ccccc1Cl)N1CCCC1
+14,7,O=C(Cc1ccccc1Cl)N1CCCC1
+14,8,CN(C)CCc1cccc2ccccc12
+14,9,CN(C)CCc1cccc2ccccc12
+14,10,CN(C)CCc1cccc2ccccc12
+14,11,CN(C)CCc1cccc2ccccc12
+14,12,CN(C)CCCP(=O)(O)O
+14,13,CN(C)CCCP(=O)(O)O
+14,14,NCCCCP(=O)(O)O
+14,15,NCCCCP(=O)(O)O
+14,16,NCCCCP(=O)(O)O
+14,17,NCCCCP(=O)(O)O
+14,18,NCCCCP(=O)(O)O
+14,19,NCCCCCP(=O)(O)O
+14,20,NCCCCCP(=O)(O)O
+15,0,CS(=O)(=O)c1ccccc1C=Nc1cc(S(N)(=O)=O)ccc1F
+15,1,CS(=O)(=O)c1ccccc1C=Nc1cc(S(N)(=O)=O)ccc1F
+15,2,CS(=O)(=O)c1ccccc1C=Nc1cc(S(N)(=O)=O)ccc1F
+15,3,O=C(COc1cccc(-c2ccccc2)c1)Nc1ccc(F)cc1
+15,4,O=C(Cc1cccc(O)c1)NCc1ccccc1
+15,5,O=C(Cc1cccc(O)c1)NCc1ccccc1
+15,6,O=C(Cc1cccc(O)c1)NCc1ccccc1
+15,7,O=C(Cc1ccccc1)NCCSc1ccc(F)cc1
+15,8,O=C(Cc1ccccc1)NCCSc1ccc(F)cc1
+15,9,O=C(Cc1ccccc1)NCCSc1ccc(F)cc1
+15,10,O=C(Cc1ccccc1)NCCSc1ccc(F)cc1
+15,11,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
+15,12,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
+15,13,O=C(CCc1ccccc1)NCc1ccc(F)cc1
+15,14,O=C(CCc1ccccc1)NCc1ccc(F)cc1
+15,15,O=C(CCc1ccccc1)NCc1ccc(F)cc1
+15,16,O=C(CCC(=O)Nc1ccccc1)NCc1ccccc1
+15,17,O=C(CCC(=O)Nc1ccccc1)NCc1ccccc1
+15,18,O=C(CCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
+15,19,O=C(CCCc1ccccc1)NCc1ccc(F)cc1
+15,20,O=C(CCCc1ccccc1)NCc1ccc(F)cc1
+16,0,O=C(O)c1cccc2nc(O)[nH]c12
+16,1,COc1cc2[nH]nc(Sc3c(Cl)cccc3Cl)c2cc1OC
+16,2,COc1cc2[nH]nc(-c3ccccc3F)c2cc1OC
+16,3,COc1cc2[nH]nc(-c3ccccc3F)c2cc1OC
+16,4,COc1ccc2c(Cl)nccc2c1OC
+16,5,COc1ccc2c(Cl)nccc2c1OC
+16,6,COc1ccccc1-c1cc(O)n(-c2c(Cl)cccc2Cl)n1
+16,7,COc1ccccc1-c1cc(O)n(C)n1
+16,8,COc1ccccc1-c1cc(O)n(C)n1
+16,9,COc1ccccc1-c1n[nH]c(O)c1C#N
+16,10,COc1ccccc1-c1n[nH]c(O)c1C#N
+16,11,COc1ccccc1-c1cc(O)[nH]n1
+16,12,COc1ccccc1-c1cc(O)[nH]n1
+16,13,COc1ccccc1C(=O)O
+16,14,Clc1ccccc1-c1nn(-c2ccccc2)c(Cl)c1Cl
+16,15,Clc1ccccc1COc1c(Cl)cccc1Cl
+16,16,Clc1ccccc1COc1c(Cl)cccc1Cl
+16,17,Clc1ccccc1COc1cccnc1
+16,18,CCCC(=O)Nc1cccnc1O
+16,19,CCCC(C)n1cc(O)cn1
+16,20,CCCC(C)n1cc(O)cn1
+17,0,CS(=O)(=O)CCCc1ccccc1O
+17,1,O=P(O)(O)CCCc1ccccc1O
+17,2,O=P(O)(O)CCCc1ccccc1O
+17,3,O=P(O)(O)CCCc1ccccc1O
+17,4,O=P(O)(O)CCCc1ccccc1O
+17,5,O=P(O)(O)CCCCc1ccccc1O
+17,6,O=P(O)(O)CCCCc1ccccc1O
+17,7,CN(C)CCCCCCOc1ccccc1Cl
+17,8,CN(C)CCCCCCP(=O)(O)O
+17,9,CN(C)CCCCCCP(=O)(O)O
+17,10,CN(C)CCCCCCP(=O)(O)O
+17,11,CN(C)CCCCCCP(=O)(O)O
+17,12,CN(C)CCCCCCCP(=O)(O)O
+17,13,CN(C)CCCCCCCP(=O)(O)O
+17,14,CN(C)CCCCCCCP(=O)(O)O
+17,15,CN(C)CCCCCCC(=O)O
+17,16,CN(C)CCCCCCC(=O)O
+17,17,CN(C)CCCCCCCC(=O)O
+17,18,CN(C)CCCCCCCC(=O)O
+17,19,CN(C)CCCCCCCC(=O)O
+17,20,CC(C)(C)C(=O)CCCCCN
+18,0,O=S(=O)(c1ccc(Sc2ccc(I)cc2F)cc1)N1CCc2ccccc21
+18,1,O=C1Nc2ccc(-c3cccc(I)c3)cc2C12C=CC1C(O)=C(O)C(O)=CC12
+18,2,O=C1Nc2ccc(-c3cccc(I)c3)cc2C12C=CC1C(O)=C(O)C(O)=CC12
+18,3,O=C1Cc2cc(-c3ccc(I)cc3Oc3ccc(F)cc3)ccc2N1
+18,4,O=C1NC(=O)c2cc(-c3ccc(I)cc3O)ccc21
+18,5,O=C1NC(=O)c2cc(-c3ccc(I)cc3O)ccc21
+18,6,O=C1NC(=O)c2cc(-c3ccc(I)cc3)ccc21
+18,7,O=C1NC(=O)c2cc(-c3ccc(I)cc3)ccc21
+18,8,O=C1c2cc(O)c(O)cc2C(=O)N1Cc1ccc(I)cc1
+18,9,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(I)cc1
+18,10,O=C1c2ccccc2C(=O)N1CCc1ccc(I)cc1
+18,11,O=C1c2ccccc2C(=O)N1CCc1ccc(I)cc1
+18,12,O=C1c2ccccc2C(=O)N1CCc1ccc(I)cc1
+18,13,O=C(C=Cc1cccc2sc3ccccc3c(=O)c12)Nc1ccc(F)cc1
+18,14,O=C(O)c1ccc(C(=O)C=Cc2ccc(I)cc2)cc1
+18,15,O=C(O)c1ccc(C(=O)C=Cc2ccc(I)cc2)cc1
+18,16,O=c1cc(C=Cc2ccc([N+](=O)[O-])cc2)oc2ccc(O)cc12
+18,17,O=c1cc(C=Cc2ccc([N+](=O)[O-])cc2)oc2ccc(O)cc12
+18,18,O=C(CCc1ccc(I)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+18,19,O=C(CCc1ccc(I)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+18,20,O=C(CCc1ccc(I)cc1)Nc1ccc(C(=O)O)cc1
+19,0,O=C1C=Cc2cc(O)c(O)c(O)c21
+19,1,O=C1C=Cc2cc(O)c(O)c(O)c21
+19,2,O=C(Nn1ccc(O)c1)c1ccc(O)c(Cl)c1
+19,3,O=C(NN=C1CCCc2ccccc21)c1ccc(O)nc1
+19,4,O=C(NN=C1CCCc2ccccc21)c1ccc(O)nc1
+19,5,O=C(NN=C1CCCc2ccccc21)c1ccc(O)nc1
+19,6,COc1cc(S(=O)(=O)N2CCC(O)CC2)c(OC)cc1Cl
+19,7,COc1cc(S(=O)(=O)N2CCC(O)CC2)c(OC)cc1Cl
+19,8,COc1cc(S(=O)(=O)NC2CC2)c(OC)cc1Cl
+19,9,COc1cc(S(=O)(=O)NC2CC2)c(OC)cc1Cl
+19,10,COc1cc(Br)ccc1S(=O)(=O)NCc1cccnc1
+19,11,COc1cc(Br)ccc1S(=O)(=O)NCc1cccnc1
+19,12,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,13,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,14,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,15,COc1cc(Br)c(C=NNC(N)=O)cc1OC
+19,16,COc1cc(Cl)c(C(=O)NC2CCCCC2)c(OC)c1
+19,17,CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
+19,18,CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
+19,19,CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
+19,20,CCOC(=O)C1CC1C(=O)OC1CCCCC1
+20,0,O=S(=O)(c1ccc(Cl)cc1Cl)n1ccc2ccccc21
+20,1,O=S(=O)(c1ccc(Cl)cc1Cl)n1ccc2ccccc21
+20,2,O=S(=O)(c1ccc(Cl)cc1Cl)n1ccc2ccccc21
+20,3,O=C(Oc1ccc(Cl)cc1Cl)c1cc(Br)ccc1O
+20,4,O=C(Oc1ccc(Cl)c2ccccc12)c1cc(Cl)ccc1O
+20,5,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Cl)cc1
+20,6,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Cl)cc1
+20,7,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Cl)cc1
+20,8,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,9,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,10,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,11,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,12,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,13,O=C1C(=O)C(Cl)C(=O)C(O)=C1Cl
+20,14,O=C(C1CCCCC1)N1CCc2cc(Cl)ccc21
+20,15,O=C(C=Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
+20,16,O=C(C=Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
+20,17,O=C(C=Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
+20,18,O=C(C=Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
+20,19,O=C(C=Cc1ccc(Cl)cc1)OC1CCOCC1
+20,20,O=C(C=Cc1ccc(Cl)cc1)OC1CCOCC1
+21,0,NS(=O)(=O)c1ccccc1-c1cccc(OCc2ccccc2)c1
+21,1,NS(=O)(=O)c1ccccc1-c1cccc(OCCCl)c1
+21,2,NS(=O)(=O)c1ccccc1CSc1nnc(-c2ccccc2)[nH]1
+21,3,NS(=O)(=O)c1ccccc1CSc1nnc(-c2ccccc2)[nH]1
+21,4,NS(=O)(=O)c1ccccc1CSc1nnc(-c2ccccc2)[nH]1
+21,5,NC(=O)c1ccccc1CSc1cccc2ccccc12
+21,6,NC(=O)c1ccccc1CSc1cccc2ccccc12
+21,7,NC(=O)c1ccccc1CSc1cccc2ccccc12
+21,8,NC(=O)c1ccccc1CSc1cccc2ccccc12
+21,9,NC(=O)c1ccccc1CSc1cccc2ccccc12
+21,10,NC(=O)c1ccccc1CSCc1ccco1
+21,11,NC(=O)c1ccccc1CCO
+21,12,NC(=O)c1ccccc1CCO
+21,13,NC(=O)c1ccccc1CCO
+21,14,NC(=O)CCc1nnc(S)[nH]1
+21,15,NC(=O)CCc1nnc(S)[nH]1
+21,16,NC(=O)CCc1nnc(S)[nH]1
+21,17,NC(=O)CCC(Sc1ccccc1)c1ccccc1
+21,18,N=C(CCCC(N)=O)c1ccccc1
+21,19,N=C(CCCC(N)=O)c1ccccc1
+21,20,N=C(CCCC(N)=O)c1ccccc1
+22,0,CSc1ccc(S(=O)(=O)N(Cc2ccc(OCc3ccccc3)cc2)CC(O)COc2ccccc2[N+](=O)[O-])cc1
+22,1,CSc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(OCC=C(Cl)Cl)cc2)cc1
+22,2,CSc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(OCC=C(Cl)Cl)cc2)cc1
+22,3,CSc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(O)COc2ccc(C#N)cc2)cc1
+22,4,O=C(CSc1nc2cc([N+](=O)[O-])ccc2c(=O)n1Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
+22,5,O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1cc(=O)c2ccc(OCCCO)cc2o1
+22,6,O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1cc(=O)c2ccc(OCCCO)cc2o1
+22,7,O=c1[nH]c(=O)n(Cc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1I
+22,8,O=c1[nH]c(=O)n(Cc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
+22,9,O=c1[nH]c(=O)n(Cc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
+22,10,O=c1[nH]c(=O)n(CC=C(CO)COCc2ccccc2)cc1C=Nc1ccc([N+](=O)[O-])cc1
+22,11,O=c1[nH]c(=O)n(CC=C(CO)CO)cc1C=Nc1ccc([N+](=O)[O-])cc1
+22,12,O=c1[nH]c(=O)n(CC=C(CO)CO)cc1C=Nc1ccc([N+](=O)[O-])cc1
+22,13,O=C(OCC=CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O)c1ccccc1
+22,14,O=C(OCC=CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O)c1ccccc1
+22,15,O=C(O)CSc1nnc(NC(=O)c2ccc(C(=O)C=Cc3ccccc3)cc2)s1
+22,16,O=C(O)CSc1nnc(NC(=O)c2ccc(C(=O)C=Cc3ccccc3)cc2)s1
+22,17,O=C(O)CSc1nnc(NC(=O)C(Cc2ccccc2)NC(=O)CCc2ccccc2)s1
+22,18,O=C(CSc1nnc(NC(=O)C(O)(c2ccccc2)c2ccccc2)s1)NCCc1ccccc1
+22,19,O=C(NCc1ccccc1)C(=Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)CCCN1CCOCC1
+22,20,O=C(O)CC(NC(=O)C=Cc1ccccc1)C(=O)CSCc1ccccc1
+23,0,O=S(=O)(Oc1ccccc1)c1ccccc1Cl
+23,1,O=S(=O)(Oc1ccccc1)c1ccccc1Cl
+23,2,O=S(=O)(O)c1c(S)cccc1Cl
+23,3,O=S(=O)(O)c1c(S)cccc1Cl
+23,4,O=S(=O)(O)c1c(Cl)cc(-c2ccccc2)c(Cl)c1S
+23,5,O=S(=O)(O)c1c(Cl)cc(-c2ccccc2)c(Cl)c1S
+23,6,O=S(=O)(O)c1c(Cl)cc(-c2ccccc2)c(Cl)c1S
+23,7,O=S(=O)(O)c1c(-c2ccccc2)c(O)c(O)c2occc12
+23,8,O=S(=O)(O)c1c(O)cccc1CO
+23,9,O=S(=O)(O)c1c(O)cccc1CO
+23,10,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,11,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,12,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,13,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,14,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,15,O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+23,16,O=S(=O)(Cc1ccccc1)OCC(Cl)(Cl)Cl
+23,17,O=S(=O)(Cc1ccccc1)OCC(Cl)(Cl)Cl
+23,18,O=S(=O)(Cc1ccccc1)OCC(Cl)(Cl)Cl
+23,19,O=S(=O)(CC(F)(F)F)N1CCCCC1
+23,20,O=C(OC(Cc1ccccc1)C(=O)O)c1cccnc1
+24,0,O=S(=O)(c1ccccc1Br)N1CCCc2cccc(F)c21
+24,1,O=S(=O)(c1ccccc1Br)N1CCCc2cccc(F)c21
+24,2,O=S(=O)(c1ccccc1Br)N1CCCc2ccccc21
+24,3,O=S(=O)(c1ccccc1Br)N1CCCc2ccccc21
+24,4,O=S(=O)(c1ccccc1Br)N1CCCc2ccccc21
+24,5,O=S(=O)(c1ccccc1Cl)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
+24,6,CSC(=NOCc1ccccc1Cl)c1ccccn1
+24,7,CSC(=NO)c1cccc(-c2c(Cl)cccc2Cl)n1
+24,8,CSC(=NO)c1ncccc1C
+24,9,CSC(=NO)c1ncccc1C
+24,10,O=C(NN=Cc1ccco1)c1ccccc1F
+24,11,O=C(NN=Cc1ccco1)c1ccccc1F
+24,12,O=C(NN=Cc1ccco1)c1ccccc1F
+24,13,O=C(NN=Cc1ccco1)c1ccccc1F
+24,14,O=C(NN=Cc1ccco1)c1ccccc1F
+24,15,O=C(NN=Cc1ccco1)c1ccccc1F
+24,16,O=C(NN=Cc1ccco1)c1ccccc1F
+24,17,O=C(C1CC1)N1CCCCC1c1ccccc1
+24,18,O=C(C1CC1)N1CCCCC1c1ccccc1
+24,19,O=C(C1CC1)N1CCCCC1c1ccccc1
+24,20,O=C(O)C1CCCCN1C(=O)C1CC1
+25,0,O=C(c1ccccc1O)N1CCc2nc[nH]c2C1
+25,1,O=C(c1ccccc1O)N1CCc2nc[nH]c2C1
+25,2,O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
+25,3,O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
+25,4,O=C(c1ccccc1Cl)N1CCN(C2CCOCC2)CC1
+25,5,O=C(c1ccccc1Cl)N1CCN(C2CCOCC2)CC1
+25,6,O=C(COc1ccccc1Cl)Nc1ccc(Br)cn1
+25,7,O=C(COc1ccccc1Cl)Nc1ccc(Br)cn1
+25,8,O=C(COc1ccccc1Cl)Nc1ccc(Br)cn1
+25,9,COC(=O)c1ccc(COC(=O)N2CCOCC2)cc1
+25,10,COC(=O)c1cc(COc2ccccn2)ccc1OC
+25,11,CC(C)c1cc(OC(=O)Nc2ccccn2)ccc1O
+25,12,CC(C)CC(=O)Nc1cc2ccccc2nc1O
+25,13,CC(C)CC(=O)Nc1cc2ccccc2nc1O
+25,14,CC(C)CC(=O)Nc1ccc(Br)cn1
+25,15,CC(C)CC(=O)Nc1ccc(Br)cn1
+25,16,CC(C)CC(=O)Nc1ccc(Br)cn1
+25,17,CC(C)CC(=O)Nc1ccc(Br)cn1
+25,18,CC(C)CC(=O)Nc1ncccc1Br
+25,19,CC(C)CC(=O)Nc1ncccc1Br
+25,20,CC(C)CC(=O)Nc1ncccc1Br
+26,0,O=C(O)CCSc1ccccc1Br
+26,1,O=C(O)CCSc1ccccc1Br
+26,2,O=C(O)CCSc1ccccc1Cl
+26,3,O=C(O)CCc1ccco1
+26,4,O=C(O)CCc1ccco1
+26,5,O=C(O)CCc1ccco1
+26,6,O=C(O)CCCSc1ccccc1
+26,7,O=C(O)CCCSc1ccccc1
+26,8,COCCCC#CCO
+26,9,CCCCCCCS(=O)(=O)O
+26,10,CCCCCCC#CCO
+26,11,CCCCCCCCS(=O)(=O)O
+26,12,CCCCCCCCS(=O)(=O)O
+26,13,CCCCCCCCS(=O)(=O)O
+26,14,CCCCCCCCS(=O)(=O)O
+26,15,CCCCCCCCS(=O)(=O)O
+26,16,CCCCCCCCCO
+26,17,CCCCCCCCCO
+26,18,CCCCCCCCC(=O)O
+26,19,CCCCCCCCCC(=O)O
+26,20,CCCCCCCCCC(=O)O
+27,0,N#Cc1ccc2c(-c3ccc(Cl)cc3Cl)cc(=O)n(Cc3ccccc3)c2c1
+27,1,N#Cc1ccc(F)cc1-c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
+27,2,N#Cc1ccc(F)cc1-c1cnc2ccc(-c3cc(O)cc(O)c3)cc2c1
+27,3,N#Cc1ccc(F)cc1-c1cncc(-c2ccc(OC(F)(F)F)cc2)c1
+27,4,N#Cc1ccc(F)cc1-c1cncc(-c2ccc(OC(F)(F)F)cc2)c1
+27,5,N#Cc1ccc(F)cc1-c1cncc(-c2ccc(OC(F)(F)F)cc2)c1
+27,6,N#Cc1cccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)c1
+27,7,COCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)ccc1OC
+27,8,COCc1cc(-c2cnc3cc(C(F)(F)F)ccc3c2)ccc1OC
+27,9,COCc1cc(-c2cnc3cc(C(F)(F)F)ccc3c2)ccc1OC
+27,10,COCc1cc(-c2ccnc(N3CCC(C)CC3)n2)ccc1OC
+27,11,COCc1cc(-c2cc(-c3ccc(Cl)c(Cl)c3)nc(N)n2)ccc1OC
+27,12,COCc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)ccc1OC
+27,13,COCCc1ncc2c(n1)CCN(Cc1ccc(Cl)cc1)C2
+27,14,COCCc1ncc2c(n1)CCN(Cc1ccc(Cl)cc1)C2
+27,15,CCCCc1cc(-c2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1
+27,16,CCCCc1cc(C)nc(-n2nc(C)cc2C)n1
+27,17,CCCCc1cnc(C)nc1NC(c1ccc(Cl)cc1)c1cccnc1
+27,18,CCCCCc1cc(-c2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1
+27,19,CCCCCc1cc(C(F)(F)F)nc(-n2nc(C)cc2C)n1
+27,20,CCCCCc1cc(C(F)(F)F)nc(-n2nc(C)cc2C)n1
+28,0,COC(OC)Oc1cc2ccccc2cc1[N+](=O)[O-]
+28,1,COC(OC)c1ccccc1OS(N)(=O)=O
+28,2,COC(OC)C(=O)Oc1ccccc1[N+](=O)[O-]
+28,3,COC(OC)C(=O)Oc1ccccc1[N+](=O)[O-]
+28,4,COC(OC)C(=O)Oc1ccccc1[N+](=O)[O-]
+28,5,COC(OC)C(=O)Oc1ccccc1[N+](=O)[O-]
+28,6,COC(OC)C(=O)Oc1ccccc1[N+](=O)[O-]
+28,7,COC(=O)OC(=Cc1ccccc1)c1ccccc1O
+28,8,COC(=O)OC(=Cc1ccccc1)c1ccccc1
+28,9,COC(=O)COC(=O)Nc1ccccc1[N+](=O)[O-]
+28,10,CCOC(=O)C(=C1Nc2ccccc2S1)S(=O)(=O)c1ccccc1
+28,11,CCOC(=O)C(=C1Nc2ccccc2S1)S(=O)(=O)c1ccccc1
+28,12,CCOC(=O)C(C(=O)OCC)=C1Nc2ccccc2S1
+28,13,CCOC(=O)C(C(=O)OCC)=C1Nc2ccccc2S1
+28,14,CCOC(=O)C(C(=O)OCC)=C1Nc2ccccc2S1
+28,15,CCOC(=O)C(=CNc1ccccc1)C(=O)OCC
+28,16,CCOC(=O)C(=CNC(=O)c1ccccc1)C(=O)OCC
+28,17,CCOC(=O)C(=CNC(=O)c1ccccc1)C(=O)OCC
+28,18,CCOC(=O)C(=CNC(=O)c1ccccc1)C(=O)OCC
+28,19,CCOC(=O)C(=CNC(=O)c1ccccc1)C(=O)OCC
+28,20,CCOC(=O)C(=O)NC(=O)c1ccccc1
+29,0,O=c1[nH]c2cc(O)ccc2o1
+29,1,O=C(Oc1cccc2c1[nH]c1ccccc12)c1cccc(F)c1
+29,2,O=C(Oc1cccc2c1[nH]c1ccccc12)c1cccc(F)c1
+29,3,O=C(O)c1cccc2c1[nH]c1ccccc12
+29,4,O=C(O)c1cccc2c1[nH]c1ccccc12
+29,5,O=C(O)c1cccc2c1[nH]c1ccccc12
+29,6,O=C(O)c1cccc2c1[nH]c1ccccc12
+29,7,O=C(O)c1cccc2c1[nH]c1ccccc12
+29,8,O=C(O)c1cccc2c1[nH]c1ccccc12
+29,9,O=C(O)c1cccc2c1[nH]c1ccccc12
+29,10,O=C(O)c1ccc2cc[nH]c2c1
+29,11,O=C(O)c1ccc2cc[nH]c2c1
+29,12,O=C(O)c1ccc2cc[nH]c2c1
+29,13,O=C(O)c1ccc2cc[nH]c2c1
+29,14,O=C(O)c1ccc2cc[nH]c2c1
+29,15,O=C(O)c1ccc2c(c1)CCC2
+29,16,O=C(O)c1ccc2c(c1)CCC2
+29,17,COc1cc2c(cc1OC)CNCC2
+29,18,COc1cc2c(cc1OC)CNCC2
+29,19,COc1ccc2c(c1OC)CCCC2
+29,20,COc1ccccc1C(=O)N1CCCCC1
+30,0,O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+30,1,O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
+30,2,COC(=O)C(C)Nc1ccccc1
+30,3,COC(=O)C(C)(C)Oc1ccccc1
+30,4,COC(=O)C(C)(C)Oc1ccccc1
+30,5,COC(=O)C(C)(C)Oc1ccccc1
+30,6,COC(=O)C(C)(C)OC
+30,7,COC(=O)C(C)(C)Oc1ccccc1
+30,8,COC(=O)C(C)(C)N
+30,9,COC(=O)C(C)(C)N
+30,10,CC(C)(C)C(=O)NC(=S)Nc1ccccc1
+30,11,CC(C)(C)C(=O)NC(=S)Nc1ccccc1
+30,12,CC(C)(C)C(=O)NC(=S)Nc1ccccc1
+30,13,CC(C)(C)C(=O)NC(c1ccccc1)c1ccccc1
+30,14,CC(C)(C)C(=O)NC(c1ccccc1)c1ccccc1
+30,15,CC(C)(C)C(=O)C(N)c1ccccc1
+30,16,CC(C)(C)C(=O)C(N)c1ccccc1
+30,17,CC(C)(C)C(C(=O)O)c1ccccc1
+30,18,CC(C)(C)C(CC(N)=O)c1ccccc1
+30,19,CC(C)(C)C(CC(N)=O)c1ccccc1
+30,20,CC(C)(C)C(CC(N)=O)c1ccccc1
+31,0,O=C(CSc1ccc(F)cc1)NO
+31,1,O=C(CSc1ccc(F)cc1)NO
+31,2,O=C(CSc1ccc(F)cc1)NO
+31,3,O=C(CSc1ccc(F)cc1)NO
+31,4,O=C(CSc1ccc(F)cc1)NO
+31,5,O=C(CSc1ccc(F)cc1)NC1CCCCC1
+31,6,O=C(CSc1ccc(F)cc1)NC1CCCCC1
+31,7,O=C(CSc1ccc(F)cc1)NCc1ccco1
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+31,9,O=C(CSCc1ccccc1)NC1CC1
+31,10,O=C(CSCc1ccccc1)NC1CC1
+31,11,O=C(CSCc1ccccc1)NC1CC1
+31,12,C=CCC(O)CO
+31,13,C=CCC(O)CO
+31,14,C=CCC(O)CO
+31,15,C=CCC(CO)OC
+31,16,C=CCCC(O)CO
+31,17,C=CCCC(O)CO
+31,18,C=CCCC(=O)O
+31,19,C=CCCC(=O)O
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+32,1,CS(=O)(=O)c1cccs1
+32,2,CS(=O)(=O)c1cccs1
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+32,5,CSC(=S)OC1CCCCC1
+32,6,CSC(=S)OC1CCCCC1
+32,7,CSC(=S)OC1CCCCC1
+32,8,CSC(=S)OC1CCCCC1
+32,9,O=C(NO)c1cccs1
+32,10,O=C(NO)c1cccs1
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+32,12,O=C(c1ccco1)N1CCNCC1
+32,13,O=C(c1cccs1)N(C1CCCCC1)C1CC1
+32,14,O=C(c1cccs1)N(C1CCCCC1)C1CC1
+32,15,O=C(c1cccs1)N(C1CCCCC1)C1CC1
+32,16,O=C(c1cccs1)N(C1CCCCC1)C1CC1
+32,17,O=C(c1cccs1)N(C1CCCCC1)C1CC1
+32,18,O=C(C=C(O)c1cccs1)c1ccccc1
+32,19,O=C(C=C(O)c1cccs1)c1ccccc1
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+33,2,Cc1nccc2c(O)c3cnccc3c(O)c12
+33,3,Cc1ncccc1Oc1ccccc1OC(F)(F)F
+33,4,Cc1ncccc1Oc1ccccc1OC(F)(F)F
+33,5,Cc1ncccc1Oc1ccccc1O
+33,6,Cc1ncccc1Oc1ccccc1O
+33,7,Cc1ncccc1Oc1ccccc1O
+33,8,Cc1ncccc1Oc1ccccc1O
+33,9,Cc1ncccc1OC(F)(F)F
+33,10,Cc1ncccc1OC(F)(F)F
+33,11,Cc1ncccc1OC(F)(F)F
+33,12,Cc1ncccc1OC(F)(F)F
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+33,15,Cc1c(OC(F)(F)F)nc2ccccc2c1O
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+33,17,Cc1c(OC(C)C)ncc(O)c1N
+33,18,Cc1nc(OC2CCCC3(CCCCC3)C2)c(OC2CCCC3(CCCCC3)C2)nc1OC1CCCC2(CCCCC2)C1
+33,19,Cc1cnc(OC2(C)CCCC3(CCCCC3)C2)cn1
+33,20,Cc1cnc(OC(C)C(=O)O)cn1
+34,0,CS(=O)(=O)Oc1ccc(CSCC2CC2)cc1F
+34,1,CS(=O)(=O)OCC1CC(CCl)C2=C1C(O)C(O)C2N1CCOCC1
+34,2,CS(=O)(=O)OCC1CC(CCl)C2=C1C(O)C(O)C2N1CCOCC1
+34,3,CS(=O)(=O)OCC1CC(CCl)C2=C1C(O)C(O)C2N1CCOCC1
+34,4,CS(=O)(=O)OCCC1Cn2cccc2C(=O)N1C1CCCC1
+34,5,CS(=O)(=O)OCCC1Cn2cccc2C(=O)N1C1CCCC1
+34,6,CS(=O)(=O)C1(C#CCN2CCCCCC2)CCCCCC1
+34,7,CS(=O)(=O)C1(C#CCN2CCCCCC2)CCCCCC1
+34,8,CS(=O)(=O)C1(C#CCN2CCCCCC2)CC1
+34,9,CS(=O)(=O)C1(C#CCN2CCCCCC2)CC1
+34,10,CS(=O)(=O)C(C#CCN1CCOCC1)C1CCCC1
+34,11,CS(=O)(=O)C(C#CCN1CCOCC1)C1CCCC1
+34,12,CS(=O)(=O)C1(C#CCCN2CCOCC2)CCCCCC1
+34,13,CS(=O)(=O)C1(CC#CCN2CCOCC2)CC1
+34,14,CS(=O)(=O)CC(=O)C=CC1=COCCO1
+34,15,CS(=O)(=O)CC(=O)C=CC1=COCCO1
+34,16,CS(=O)(=O)CC(=O)CCN1CCN(C2CCCC2)CC1
+34,17,CS(=O)(=O)CC(=O)CCN1CCN(C2CCCC2)CC1
+34,18,CS(=O)(=O)CC(=O)CCCN1CCN(c2ccccn2)CC1
+34,19,CS(=O)(=O)CC(=O)CCCN1CCN(c2ccccn2)CC1
+34,20,CS(=O)(=O)CCC(=O)NCCc1cccnc1
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+35,1,O=S(=O)(Nc1ccccc1Cl)c1ccccc1-c1ccc(Sc2nc3ccccc3s2)cc1
+35,2,O=S(=O)(c1ccc(Cl)cc1)c1ccccc1-c1cccc(OCCN2CCNCC2)c1
+35,3,O=S(=O)(c1ccc(Cl)cc1)c1ccccc1-c1cccc(OCCN2CCNCC2)c1
+35,4,O=S(=O)(c1ccccc1-c1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1
+35,5,O=S(=O)(c1ccccc1-c1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1
+35,6,O=S(=O)(c1ccccc1C=Cc1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1
+35,7,O=S(=O)(c1ccccc1)c1ccccc1CCN1CCN(c2cccc(Cl)c2)CC1
+35,8,O=S(=O)(Cc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
+35,9,O=S(=O)(Cc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
+35,10,O=C(Cc1ccccc1SCCN1CCOCC1)NCc1ccc(Cl)cc1
+35,11,O=C(CCc1ccccc1S(=O)(=O)Nc1ccccc1Cl)NCc1ccccc1
+35,12,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NC1CCCC1
+35,13,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1Cl)NCc1ccccc1
+35,14,O=C(CCc1ccccc1Br)NCCN1CCN(c2ccccc2)CC1
+35,15,O=C(CCc1ccccc1Br)NCCn1ccnc1
+35,16,O=C(CCCCN1CCN(c2ccccc2Cl)CC1)NCc1ccccc1
+35,17,O=C(CCCCN1CCN(c2ccccc2Cl)CC1)NCc1ccccc1
+35,18,O=C(CCCCN1CCN(c2ccccc2Cl)CC1)NCc1ccccc1
+35,19,O=C(CCCCCN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl
+35,20,O=C(CCCCCN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl
+36,0,Fc1ccc(Cl)cc1Cl
+36,1,Fc1ccc(Cl)cc1Cl
+36,2,Fc1ccc(Cl)cc1Cl
+36,3,Fc1ccc(Cl)cc1Cl
+36,4,Fc1ccc(Cl)cc1Cl
+36,5,Fc1ccc(CCl)cc1Cl
+36,6,Fc1ccc(CCl)cc1Cl
+36,7,Fc1ccc(CCl)cc1Cl
+36,8,Fc1ccc(CCl)cc1Cl
+36,9,Fc1ccc(CCl)cc1
+36,10,Fc1ccc(CCl)cc1
+36,11,Fc1ccc(CCl)cc1
+36,12,Fc1ccc(CCl)cc1
+36,13,Fc1ccc(CCl)cc1Cl
+36,14,Fc1ccc(CCl)cc1Cl
+36,15,Fc1ccc(CCl)cc1Cl
+36,16,Fc1ccc(CCCl)cc1
+36,17,Fc1ccc(CCCl)cc1
+36,18,Fc1ccc(CCCl)cc1
+36,19,NCCc1ccc(Cl)cc1
+36,20,NCCCc1ccncc1
+37,0,O=C(O)c1cccc(Sc2cccnc2)c1
+37,1,O=C(O)c1cccc(-c2cccnc2)c1
+37,2,O=C(O)c1cccc(-c2cccnc2)c1
+37,3,O=C(c1ccc(Cl)cc1)c1cnc[nH]1
+37,4,O=C(c1ccc(Cl)cc1)c1cnc[nH]1
+37,5,O=C(c1ccc(Cl)cc1)c1cnc[nH]1
+37,6,O=C(c1ccc(Cl)cc1)c1cnc[nH]1
+37,7,O=C(c1ccc(Cl)cc1)c1cnc[nH]1
+37,8,O=C(Cc1ccc(Cl)cc1)n1ccnc1
+37,9,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,10,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
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+37,13,O=C(Cc1ccccc1)c1cccnc1
+37,14,O=C(Cc1ccccc1)c1cccnc1
+37,15,O=C(Cc1ccccc1)c1cccnc1
+37,16,O=C(Cc1ccccc1)c1cccnc1
+37,17,O=C(Cc1ccccc1)c1cccnc1
+37,18,O=C(CCc1ccccc1)c1cccnc1
+37,19,O=C(CCc1ccccc1)c1cccnc1
+37,20,CC(C)(C)CC(C)(C)C
+38,0,O=C(O)CSc1ccccc1O
+38,1,O=C(O)CSc1ccccc1O
+38,2,O=C(O)CSc1ccccc1O
+38,3,O=C(O)CSc1ncnc2ccccc12
+38,4,O=C(O)CSc1ncnc2ccccc12
+38,5,O=C(O)CSc1ncnc2ccccc12
+38,6,O=C(O)CSc1ncnc2ccccc12
+38,7,O=C(O)CSc1ncnc2ccccc12
+38,8,O=C(O)CSc1ncnc2ccccc12
+38,9,O=C(O)CCSc1ccccc1
+38,10,O=C(CSCc1ccccc1)Nc1cccc2ccccc12
+38,11,O=C(COc1ccccc1)NCc1ccccn1
+38,12,O=C(COCc1ccccc1)NCc1ccccn1
+38,13,O=C(COCc1ccccc1)NCc1ccccn1
+38,14,COCC(=O)C=Cc1ccccc1
+38,15,COCC(=O)C=Cc1ccccc1
+38,16,COCC(=O)C=Cc1ccccc1
+38,17,COCC(=O)C=Cc1ccccc1
+38,18,COCC(=O)C=Cc1ccccc1
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+38,20,CC(C)(C)C=CC(=O)O
+39,0,O=Cc1ccc(Oc2ccc(F)cc2)cc1
+39,1,O=Cc1ccc(Oc2ccc(F)cc2)cc1
+39,2,O=Cc1ccc(Oc2ccc(F)cc2)cc1
+39,3,O=Cc1ccc(Oc2ccc(F)cc2)cc1
+39,4,O=Cc1ccc(Oc2ccc(F)cc2)cc1
+39,5,COc1ccc(-c2ccc(OC)c(OC)c2)cc1
+39,6,COc1ccc(CN(C)c2ccc(O)cc2)cc1
+39,7,COc1ccc(CN(C)c2ccc(O)cc2)cc1
+39,8,COc1ccc(CN(C)c2ccc(O)cc2)cc1
+39,9,C=CCNc1ccc(OC)c(OC)c1
+39,10,C=CCNc1ccc(OC)c(OC)c1
+39,11,C=CCNc1ccc(OC)c(C)c1
+39,12,C=CCNC1(c2ccc(O)cc2)CC1
+39,13,C=CCNC1(c2ccc(O)cc2)CC1
+39,14,C=CCNC(c1ccc(O)cc1)C1CC1
+39,15,C=CCNC(c1ccc(O)cc1)C1CC1
+39,16,C=CCc1ccc(OC(C)=O)c(OC)c1
+39,17,C=CCc1ccc(OC(C)=O)c(OC)c1
+39,18,C=CCc1ccc(OC(C)=O)c(OC)c1
+39,19,C=CCc1ccc(OC(C)=O)c(OC)c1
+39,20,C=CCc1ccc(OC(C)=O)c(Cl)c1
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+40,4,COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1O
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+40,6,COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1O
+40,7,C=Cc1ccc(O)c(Sc2ccccc2)c1
+40,8,C=Cc1ccc(O)c(Sc2ccccc2)c1
+40,9,C=Cc1ccccc1
+40,10,C=Cc1ccccc1
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+40,12,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,13,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,14,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
+40,15,CCCCN(CC)S(=O)(=O)c1ccccc1
+40,16,CCCCN(CC)S(=O)(=O)c1ccccc1
+40,17,CCCCN(CC)S(=O)(=O)c1ccccc1
+40,18,CCCCN(CC)S(=O)(=O)c1ccccc1
+40,19,CCCCC(=O)NN=Cc1ccccc1
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+41,1,O=c1ccc(-c2ccc(O)cc2)c(-c2ccccc2)[nH]1
+41,2,O=c1[nH]cc(-c2ccccc2)c(O)c1Cc1ccc(Cl)cc1
+41,3,O=c1[nH]cc(-c2ccccc2)c(O)c1Cc1ccc(Cl)cc1
+41,4,O=[N+]([O-])c1oc(-c2ccccc2)cc1-c1ccc(Cl)cc1
+41,5,O=[N+]([O-])c1oc(-c2ccccc2)cc1-c1ccccc1
+41,6,O=[N+]([O-])c1oc(-c2ccccc2)cc1-c1ccccc1
+41,7,O=[N+]([O-])c1oc(-c2ccccc2)cc1Cc1ccccc1
+41,8,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1O
+41,9,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1O
+41,10,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1C
+41,11,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1C
+41,12,COC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OC)c1C
+41,13,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,14,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,15,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,16,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,17,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,18,CC1(C)CCC(C(=O)O)CC1CC(=O)O
+41,19,CC(C)=CC(=O)CC(C)C
+41,20,CC(C)=CCC1(C)CC(=O)C(C)C(=O)C1
+42,0,CSc1nnc(Oc2ccc(Cl)cc2)[nH]1
+42,1,CSc1nnc(Oc2ccc(Cl)cc2)[nH]1
+42,2,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,3,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,4,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,5,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,6,O=C(NN=Cc1ccco1)c1ccc(Cl)cc1
+42,7,O=C(NN=Cc1ccco1)c1cccnc1
+42,8,O=C(NN=Cc1ccco1)c1cccnc1
+42,9,O=C(NN=Cc1ccco1)c1cccnc1
+42,10,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,13,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,14,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,15,O=[N+]([O-])C=C(c1ccc(Cl)cc1)c1cccnc1
+42,16,O=[N+]([O-])C=CC(Cl)(Cl)Cl
+42,17,O=[N+]([O-])C=CC(Cl)(Cl)Cl
+42,18,CN(CCOC(c1ccccc1)c1cccnc1)c1ccc(Cl)cc1
+42,19,CN(CC=C(C#N)C#N)c1ccccc1
+42,20,CC(=O)N(C)CC=CC(Cl)(Cl)Cl
+43,0,O=C(Nc1ccccc1Cl)c1ccccc1
+43,1,O=C(Nc1ccccc1Cl)c1ccccc1
+43,2,O=C(Nc1ccccc1Cl)c1ccccc1
+43,3,O=C(Nc1ccccc1Cl)c1ccccc1
+43,4,O=C(Nc1ccccc1)c1ccccc1
+43,5,O=C(Nc1ccccc1)c1ccccc1
+43,6,O=C(Nc1ccccc1)c1ccccc1
+43,7,O=C(Nc1ccccc1)c1ccccc1
+43,8,O=C(Nc1ccccc1)c1cccnc1
+43,9,O=C(Nc1ccccc1)c1cccnc1
+43,10,O=C(Nc1ccccc1)c1cccnc1
+43,11,O=C(Nc1ccccc1)c1cccnc1
+43,12,O=C(NCc1ccccc1)c1cccnc1
+43,13,O=C(NCc1ccccc1)c1cccnc1
+43,14,O=C(NCc1ccccc1)c1cccnc1
+43,15,O=C(NCc1ccccc1)c1cccnc1
+43,16,O=C(NCc1ccccc1)c1cccnc1
+43,17,O=C(NCc1ccccc1)c1cccnc1
+43,18,O=C(NCc1ccccc1)C(F)(F)F
+43,19,O=C(NCc1ccccc1)C(F)(F)F
+43,20,O=C(NCc1ccccc1)C(F)(F)F
+44,0,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,1,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,2,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,3,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,4,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,5,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,6,O=S(=O)(NCc1ccccc1)c1ccccc1
+44,7,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,8,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,9,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,10,O=C(O)CCSc1ccccc1
+44,11,O=C(O)CCc1ccccc1
+44,12,O=C(O)CCc1ccccc1
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+44,18,O=C(O)CCC(=O)c1ccccc1
+44,19,O=C(O)CCCc1ccccc1
+44,20,O=C(O)CCCc1ccccc1
+45,0,O=C(COc1ccccc1Cl)NCc1c[nH]nc1-c1ccccc1
+45,1,O=C(COc1ccccc1Cl)NCc1c[nH]nc1-c1ccccc1
+45,2,O=C(COc1ccccc1Cl)NCc1c[nH]nc1-c1ccccc1
+45,3,O=C(COc1ccccc1Cl)NCCCn1cccn1
+45,4,O=C(Cc1ccccc1Cl)NC1CCC(OCc2ccccc2)CC1
+45,5,O=C(Cc1ccccc1)NC1CC(OCc2ccccc2)C(O)C(O)C1O
+45,6,O=C(Cc1ccccc1)NC1CC(OCc2ccccc2)C(O)C(O)C1O
+45,7,O=C(Cc1ccccc1)NCCOc1ccccc1Cl
+45,8,O=C(Cc1ccccc1)NCCOc1ccccc1Cl
+45,9,O=C(Cc1ccccc1)NCCOc1c(Cl)cccc1Cl
+45,10,O=C(CCc1ccco1)Nc1ccccc1N1CCCCC1
+45,11,O=C(CCc1ccco1)NCCn1cccn1
+45,12,O=C(CCc1ccco1)NCCn1cccn1
+45,13,O=C(CCc1ccco1)NCCn1cccn1
+45,14,O=C(CCc1ccccc1)NCCOc1cccnc1
+45,15,O=C(CCc1ccccc1)NCCOc1cccnc1
+45,16,O=C(CCCc1ccccc1)NC1CCC(N2CCOCC2)CC1
+45,17,O=C(CCCc1ccccc1)NC1CCC(N2CCOCC2)CC1
+45,18,O=C(CCCc1ccccc1)NC1CCC(N2CCOCC2)CC1
+45,19,O=C(CCCc1ccccc1)NCCn1cccn1
+45,20,CC(C)CCCC(C)(C)NC(=O)NC1CCCCC1
+46,0,COC(=O)c1ccc(Sc2c(Cl)cccc2Cl)cc1
+46,1,COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
+46,2,COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
+46,3,CC(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
+46,4,CC(C)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
+46,5,CC(C)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
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+46,7,CC(C)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
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+46,9,CC(C)NS(=O)(=O)c1ccc(C(C)C)cc1
+46,10,CC(C)NS(=O)(=O)c1ccc(C(C)C)cc1
+46,11,CC(C)NS(=O)(=O)c1ccc(C(C)C)cc1
+46,12,CC(C)C(c1ccc(O)cc1)n1ccnc1
+46,13,CC(C)C(CSc1ccccc1)N(C)C
+46,14,CC(C)CC(NS(=O)(=O)c1ccccc1)C(F)(F)F
+46,15,CC(C)CC(NS(=O)(=O)c1ccccc1)C(F)(F)F
+46,16,CC(C)CC(NS(=O)(=O)c1ccccc1)C(F)(F)F
+46,17,CCC(C)C(CN(C)C)c1ccccc1
+46,18,CCC(C)C(CN(C)C)c1ccccc1
+46,19,CCC(C)C(CN(C)C)C(=O)O
+46,20,CCC(C)C(CN(C)C)C(=O)O
+47,0,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1Sc1ccccc1Cl
+47,1,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,2,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,3,CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
+47,4,O=P(O)(O)C(F)(F)Cc1ccccc1-c1ccccc1F
+47,5,O=[N+]([O-])c1ccccc1CCC(F)(F)P(=O)(O)O
+47,6,O=[N+]([O-])c1ccccc1CCC(F)(F)P(=O)(O)O
+47,7,O=[N+]([O-])c1ccccc1CCC(F)(F)P(=O)(O)O
+47,8,CN(C)C(CCc1ccccc1)c1ccccc1F
+47,9,CN(C)C(CCc1ccccc1)(C(F)(F)F)C(F)(F)F
+47,10,CN(C)CC(C)(C)Cc1ccccc1S(C)(=O)=O
+47,11,CN(C)CC(C)(C)Cc1ccccc1F
+47,12,CN(C)CC(C)(C)Cc1ccccc1F
+47,13,CN(C)CC(C)(C)Cc1ccccc1F
+47,14,NC(CCC(F)(F)F)C(=O)c1ccccc1F
+47,15,NC(CCC(F)(F)F)(Cc1ccccc1)C(=O)O
+47,16,NC(CCC(F)(F)F)(Cc1ccccc1)C(=O)O
+47,17,NC(CCC(=O)O)(Cc1ccccc1F)C(=O)O
+47,18,NC(CCC(=O)O)(Cc1ccccc1F)C(=O)O
+47,19,NC(CCC(=O)O)(Cc1ccccc1F)C(=O)O
+47,20,NC(CCC(=O)O)(CCC(F)(F)F)C(=O)O
+48,0,O=C(O)c1ccc(Cl)cc1
+48,1,OCc1ccc(Cl)cc1
+48,2,OCCC(O)c1ccccc1
+48,3,OCCC(O)c1ccccc1
+48,4,OCCC1(c2ccccc2F)CC1
+48,5,OCCC(O)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,6,OCCC(O)c1c(Cl)cc(Cl)c(Cl)c1Cl
+48,7,OCCC(F)c1ccccc1
+48,8,OCCC(c1ccccc1)c1ccccc1
+48,9,OCCC(c1ccccc1)c1ccccc1
+48,10,OCCC(c1ccccc1)c1ccccc1
+48,11,OCCC(c1ccccc1)c1ccccc1
+48,12,OCCC(c1ccccc1)c1ccccc1
+48,13,OCCCC(F)(F)F
+48,14,OCCCC(=S)c1ccccc1
+48,15,OCCCC(c1ccccc1)C(F)(F)F
+48,16,OCCCC(c1ccccc1)C(F)(F)F
+48,17,CCCCCC(C)C
+48,18,CCCCCC(C)C
+48,19,CCCCCCC(C)C
+48,20,CCCCCCC(C)C
+49,0,CS(=O)(=O)N1CCN(CCOc2ccc(-c3cccc(CNc4ccc(Cl)c(Cl)c4)c3)cc2)CC1
+49,1,CS(=O)(=O)Nc1ccc(OCCOc2ccc(-c3ccccc3CN3CCNCC3)cc2Cl)cc1
+49,2,O=C(N=CNc1ccc(Cl)c(Cl)c1)Nc1cccc(CCNCCO)c1
+49,3,COP(=O)(OC)c1ccc(CNc2cccc(OCCn3cnc(-c4ccc(Cl)cc4)c3)c2)cc1
+49,4,COP(=O)(OC)c1ccc(CNc2cc(Oc3c(Cl)cc(Cl)cc3Cc3ccc(Cl)cc3)ncn2)cc1
+49,5,COP(=O)(OC)c1ccc(CNc2cc(Oc3c(Cl)cc(Cl)cc3Cc3ccc(Cl)cc3)ncn2)cc1
+49,6,COP(=O)(OC)C(NCCCNc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(Cl)cc1
+49,7,CN(C)C=NCCOc1ccc(C=Cc2ccc(-c3cccc(Cl)c3)cc2)cc1
+49,8,CN(C)C=NCCOc1ccc(C=Cc2ccc(-c3cccc(Cl)c3)cc2)cc1
+49,9,CN(C)C=NCCOc1ccc(C=Cc2ccc(-c3ccc(Cl)cc3)cc2)cc1
+49,10,CN(C)C=NCCCOc1ccc(C=Cc2ccc(NC(=N)N)cc2)cc1
+49,11,CN(C)Cc1cn(CCCNc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)nn1
+49,12,CN(C)CCN=c1c(O)c(O)c1=NCCCCCCNC(=N)N
+49,13,CN(C)CCN(C)CCCOc1ccc(C=Cc2ccc(Oc3ccccc3)cc2)cc1
+49,14,CN(C)CCN(C)CCCOc1ccc(C=Cc2ccc(Cl)cc2)cc1
+49,15,CC(C)N(CCO)CCCNc1cc(-c2ccc(Br)cc2)nc(-c2ccc(Cl)cc2)n1
+49,16,CC(C)N(CCO)CCCNc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
+49,17,CC(C)N(CCO)CCCNc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
+49,18,CC(C)N(CCO)CCCNc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(Cl)cc2)n1
+49,19,CC(C)N(CCCO)CCCNc1ccnc(Nc2ccc(-c3ccccc3)cc2)n1
+49,20,CC(C)(N)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3ccccc3)s2)s1
+50,0,O=C1C(O)CCN1c1cc(Cl)ccc1Cl
+50,1,O=C(Nc1cccnc1)c1cc(Cl)c(O)cc1O
+50,2,O=C(Nc1cccnc1)c1ccc(Br)o1
+50,3,O=C(Nc1cccnc1)c1ccc(Br)o1
+50,4,O=C(Nc1cccnc1)c1ccc(Br)o1
+50,5,O=C(Nc1cccnc1)c1ccc(Br)o1
+50,6,O=C(Nc1cccnc1)c1ccc(Br)o1
+50,7,O=C(Nc1cccnc1)c1ccc(Br)o1
+50,8,O=C(Nc1cccnc1)c1ccc(Cl)o1
+50,9,O=C(Nc1cccnc1)c1ccc(Cl)o1
+50,10,O=C(Nc1cccnc1)c1ccc(Cl)o1
+50,11,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,12,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,13,O=C(NCc1ccncc1)c1ccoc1
+50,14,O=C(NCc1ccncc1)C(Cl)(Cl)Cl
+50,15,CNCC(O)C(F)(F)F
+50,16,C=CCNC(C)C(=O)O
+50,17,C=CCNC(C)C(=O)O
+50,18,C=CCNC(C)C(=O)O
+50,19,C=CCNC(C)C(=O)O
+50,20,C=CCNC(C)C(=O)O
+51,0,CN(Cc1ccccc1)C(S)=Nc1ccccn1
+51,1,CN(Cc1ccccc1)C(S)=Nc1ccccn1
+51,2,CN(Cc1ccccc1)C(S)=Nc1ccccn1
+51,3,NC(CO)CSC(F)F
+51,4,NC(CO)CSC(F)F
+51,5,NC(=Nc1ccccc1)SCC(N)CO
+51,6,NC(=Nc1ccccc1)SCC(N)CO
+51,7,NC(=S)SCC(N)CO
+51,8,NC(CO)C(O)c1ccccc1
+51,9,NCC(O)CO
+51,10,NCC(CO)n1ccnc1
+51,11,NCC(CO)n1ccnc1
+51,12,NCC(CO)C(N)=O
+51,13,NCC(CO)C(N)=O
+51,14,NCC(CO)C(N)=O
+51,15,NCC(CN)CO
+51,16,NCCC(N)C(=O)O
+51,17,NCCC(N)C(=O)O
+51,18,NCCC(N)C(=O)O
+51,19,NCCC(CO)NC(=O)O
+51,20,NCCC(CO)NC(=O)C(F)F
+52,0,O=C(O)c1ccc(Cc2c(I)cccc2I)cc1
+52,1,O=C(O)Cc1ccccc1-c1ccccc1I
+52,2,O=C(Cc1ccccc1S(=O)(=O)c1ccccc1F)NCc1ccccc1F
+52,3,O=C(Cc1ccccc1S(=O)(=O)c1ccccc1F)NCc1ccccc1F
+52,4,O=C(CCc1ccccc1S(=O)(=O)c1ccccc1F)NO
+52,5,O=C(CCc1ccccc1F)NN=Cc1ccccc1F
+52,6,O=C(CCc1ccccc1F)NN=Cc1ccccc1F
+52,7,O=C(CCc1ccccc1F)NN=Cc1ccccc1F
+52,8,O=C(CCc1ccccc1F)NN=Cc1ccccc1F
+52,9,O=C(CCc1ccccc1F)Nc1ccccc1S(=O)(=O)c1ccccc1
+52,10,O=C(CCc1ccccc1F)NCc1ccccc1[N+](=O)[O-]
+52,11,O=C(CCCc1ccccc1F)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,12,O=C(CCCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+52,13,O=C(CCCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+52,14,O=C(CCCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+52,15,O=C(CCCCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+52,16,O=C(CCCCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
+52,17,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,18,CCCCCCCCCC(=O)Nc1c(C)cccc1C
+52,19,CCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,20,CCCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+53,0,CS(=O)(=O)c1ccc(S(=O)(=O)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
+53,1,CS(=O)(=O)c1ccc(S(=O)(=O)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
+53,2,CS(=O)(=O)c1ccc(S(=O)(=O)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
+53,3,CS(=O)(=O)c1ccc(S(=O)(=O)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
+53,4,CS(=O)(=O)c1ccc(S(=O)(=O)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
+53,5,CS(=O)(=O)c1ccc(S(=O)(=O)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
+53,6,CS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
+53,7,CS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
+53,8,CS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
+53,9,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
+53,10,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
+53,11,CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
+53,12,CS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
+53,13,CS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
+53,14,NS(=O)(=O)c1cccc(NC(=O)c2ccnc(O)c2)c1
+53,15,NS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
+53,16,NS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
+53,17,NS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
+53,18,NS(=O)(=O)c1cccc(NC(=O)C(F)(F)F)c1
+53,19,CN(C)C(=O)c1ccc(Oc2ccc(F)cc2)nc1
+53,20,CN(C)C(=O)c1ccc(Oc2ccc(F)cc2)nc1
+54,0,O=C(Nc1ccc(S(=O)(=O)c2cc(Cl)ccc2O)cc1)c1cncc(Br)c1
+54,1,O=C(Nc1ccc(S(=O)(=O)c2cc(Cl)ccc2O)cc1)c1ccco1
+54,2,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
+54,3,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(O)C(O)C1
+54,4,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(O)C(O)C1
+54,5,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(O)C(O)C1
+54,6,O=C(c1ccc(O)cc1O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
+54,7,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC(O)CC1
+54,8,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC(O)CC1
+54,9,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,10,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,11,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,12,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,13,O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccn2)CC1
+54,14,O=C(c1ccc(Cl)cc1)N1CCC(O)(c2ccccn2)CC1
+54,15,O=C(c1ccc(Cl)cc1)N1CCC(O)(c2ccccn2)CC1
+54,16,COc1ccc(C(=O)c2cc(O)c3ccccc3n2)c(OC)c1
+54,17,COc1ccc(C(=O)c2cc(O)c3ccccc3n2)c(OC)c1
+54,18,COc1ccc(C(=O)c2cc(O)c3ccccc3n2)c(OC)c1
+54,19,COc1ccc(C(=O)c2ccc(O)cn2)c(OC)c1OC
+54,20,COc1cc(OC)c(C(=O)c2ccc(O)cn2)c(OC)c1
+55,0,COc1ccc(Sc2c(-c3cccc(C)c3)sc3nc(C)cc(=O)n23)cc1
+55,1,COc1ccc(S(=O)(=O)c2c(-c3cccc(Cl)c3)nc(-c3ccccc3)n2C)cc1
+55,2,COc1ccc(S(=O)(=O)c2c(-c3cccc(C)c3)nc3nc(C)c(C)cn23)cc1
+55,3,COc1ccc(S(=O)(=O)c2c(C)nc(-c3cccc(Cl)c3)n2Cc2ccccc2)cc1
+55,4,COc1ccc(-c2csc3nc(-c4cccc(F)c4)c(-c4ccccc4)n23)cc1
+55,5,COc1ccc(-c2csc3nc(-c4cccc(F)c4)c(-c4ccccc4)n23)cc1
+55,6,COc1ccc(-c2csc3nc(-c4cccc(F)c4)c(-c4ccccc4)n23)cc1
+55,7,COc1ccc(-c2csc3nc(-c4cccc(C)c4)c(C)n23)cc1
+55,8,COc1ccc(-c2csc3nc(-c4cccc(C)c4)c(C)n23)cc1
+55,9,COc1ccc(-c2csc3nc(-c4cccc(C)c4)c(C)n23)cc1
+55,10,COc1ccc(-c2c(C)sc3nc(-c4ccc(F)cc4)c(C(N)=O)n23)cc1
+55,11,COc1ccc(-c2c(C)sc3nc(-c4ccc(F)cc4)c(C(N)=O)n23)cc1
+55,12,COc1ccc(-c2c(C)sc3nc(-c4ccc(C)cc4)cn23)cc1
+55,13,COc1ccc(-c2c(C)sc3nc(-c4ccc(C)cc4)cn23)cc1
+55,14,COc1ccc(-c2c(C)sc3nc(-c4ccc(F)cc4)nn23)cc1
+55,15,CCOC(=O)c1ccc(-c2ccccc2)[n+](Cc2ccc(C(F)(F)F)cc2)c1
+55,16,CCOC(=O)c1ccc(-c2ccccc2)[n+](CCC(C)C)c1
+55,17,CCOC(=O)c1ccc(-c2ccccc2)[n+](CCC(C)C)c1
+55,18,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+]([O-])c1-c1cccnc1
+55,19,CCCC(c1cccnc1)N1C(=O)C(CC(C)C)Nc2ncnc(N)c21
+55,20,CCCC(c1cccnc1)N1C(=O)C(CC(C)C)Nc2ncnc(N)c21
+56,0,O=C(O)C1(c2ccccc2)N=C(c2ccccc2Cl)OC1c1ccccc1
+56,1,O=C(O)C(Cc1ccccc1)N1CC1c1ccccc1Cl
+56,2,O=C(COc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1
+56,3,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2O)o1
+56,4,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2O)o1
+56,5,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2O)o1
+56,6,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1
+56,7,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1
+56,8,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1
+56,9,O=C(Cc1ccccc1)NC(Cc1ccccc1)c1nn[nH]n1
+56,10,O=C(CCc1ccccc1)NC(CO)c1ccccc1Cl
+56,11,O=C(CCc1ccccc1)NC(CO)c1ccccc1Cl
+56,12,COC(=O)CC(C)C=Cc1c(O)c(C)c(O)c(C)c1OC
+56,13,COC(=O)CC(C)C=Cc1c(C)cc(O)c(C)c1C
+56,14,CC(C)(C)C(CC(=O)O)NC(=O)c1ccc(Cl)cc1
+56,15,CC(C)(C)C(CC(=O)O)NC(=O)c1ccc(Cl)cc1
+56,16,CC(C)(C)C(CC(=O)O)NC(=O)Cc1ccccc1
+56,17,CC(C)(C)C(CC(=O)O)NC(=O)Cc1ccccc1
+56,18,CC(C)(C)C(CCC(=O)O)NC(=O)c1ccc(Cl)cc1
+56,19,CC(C)(C)C(CCC(=O)O)NC(=O)c1ccccc1
+56,20,CC(C)(C)CC(C)(C)C(N)CCC(=O)O
+57,0,O=S(=O)(c1cccc(Cl)c1)c1cc(Cl)ccc1O
+57,1,O=S(=O)(c1cccc(Cl)c1)c1cc(Cl)ccc1O
+57,2,O=S(=O)(c1cccc(Cl)c1)c1cc(Cl)ccc1O
+57,3,O=S(=O)(Cc1cccc(Cl)c1)c1ccccc1
+57,4,O=S(=O)(Cc1cccc(Cl)c1)c1ccccc1
+57,5,O=S(=O)(Cc1cccc(Cl)c1)c1ccccc1
+57,6,O=S(=O)(Cc1cccc(Cl)c1)c1ccccc1
+57,7,O=S(=O)(Cc1cccc(Cl)c1)c1ccccc1
+57,8,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1
+57,9,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1
+57,10,O=S(=O)(Cc1ccccc1)c1cccc(Cl)c1
+57,11,O=S(=O)(Cc1ccccc1)c1cccc(Cl)c1
+57,12,O=S(=O)(Cc1ccccc1)c1ccc(Cl)cc1
+57,13,O=S(=O)(Cc1ccccc1)c1ccc(Cl)cc1
+57,14,O=S(=O)(CCc1ccccc1)c1ccc(Cl)cc1
+57,15,O=S(=O)(CCc1ccccc1)c1ccccn1
+57,16,O=S(=O)(CCc1ccccc1)c1ccccn1
+57,17,O=C(CCc1ccccc1)c1ccccn1
+57,18,O=C(CCc1ccccc1)c1ccccn1
+57,19,O=C(CCc1ccccc1)c1ccccn1
+57,20,O=C(CCc1ccccc1)c1ccccn1
+58,0,O=S(=O)(O)c1ccccc1O
+58,1,O=[N+]([O-])c1ccccc1S(=O)(=O)O
+58,2,O=[N+]([O-])c1ccccc1S(=O)(=O)O
+58,3,O=[N+]([O-])c1ccccc1S(=O)(=O)O
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+58,9,O=C(O)Cc1c(O)c(O)c(O)c(O)c1[N+](=O)[O-]
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+58,12,C[N+](C)(C)CCC(=O)O
+58,13,C[N+](C)(C)CCC(=O)O
+58,14,C[N+](C)(C)CCC(=O)O
+58,15,O=C(O)COC(=O)Cc1ccccc1
+58,16,O=C(O)COC(=O)Cc1ccccc1
+58,17,O=C(O)COC(=O)Cc1ccccc1
+58,18,O=C(CCc1ccccc1)Oc1ccccc1
+58,19,O=C(CCc1ccccc1)Oc1ccccc1
+58,20,O=C(CCc1ccccc1)Oc1ccccc1
+59,0,O=C(Nc1cc(Cl)ccc1O)c1ccccc1
+59,1,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1
+59,2,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1
+59,3,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1
+59,4,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1
+59,5,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1
+59,6,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1
+59,7,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1
+59,8,O=C(Nc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+59,9,O=C(Nc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+59,10,O=C(Nc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccccc1
+59,11,O=C(Nc1ccc(Cl)cc1)c1ccco1
+59,12,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,13,O=C(Nc1ccc(Cl)cc1)C(Cl)Cl
+59,14,O=C(Nc1ccc(Cl)cc1)C(Cl)Cl
+59,15,O=C(Nc1ccc(Cl)cc1)C(Cl)Cl
+59,16,O=C(Nc1ccc(Cl)cc1)C(Cl)Cl
+59,17,S=C(Nc1ccccc1)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+59,18,S=C(Nc1ccc(Cl)cc1)NC1(c2ccccc2)CCCC2(CCCCC2)C1
+59,19,S=C(NCc1ccccc1)Nc1cccnc1
+59,20,S=C(NCc1ccccc1)Nc1cccnc1
+60,0,O=C(CCCSCc1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1
+60,1,O=C(CCCCSc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
+60,2,O=C(CCCCSc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
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+60,4,O=C(CCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,5,O=C(CCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,6,O=C(CCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,7,O=C(CCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,8,O=C(CCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
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+61,4,CSc1ccc(C=CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
+61,5,O=C(NC1CCC(CCNS(=O)(=O)c2cccc(F)c2)CC1)c1cccc(F)c1
+61,6,O=C(NC1CCC(CCNS(=O)(=O)c2cccc(F)c2)CC1)c1cccc(F)c1
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+61,8,O=C(NCC1CCC(C(=O)Nc2cc(F)ccc2F)CC1)c1cccc(F)c1
+61,9,O=C(NCC1CCC(C(=O)Nc2cc(F)ccc2F)CC1)c1cccc(F)c1
+61,10,O=C(NCC1CCC(C(=O)Nc2cc(F)ccc2F)CC1)c1cccc(F)c1
+61,11,O=C(NCCc1csc(-c2cccc(F)c2)n1)c1cccc(F)c1
+61,12,O=C(NCCc1csc(-c2cccc(F)c2)n1)C1CCC(O)CC1
+61,13,O=C(NCCc1csc(-c2cccc(F)c2)n1)C1CCC(O)CC1
+61,14,O=C(C=Cc1cccc(F)c1)NCC1CCc2ccccc2C1=O
+61,15,O=C(C=Cc1cccc(F)c1)NCCC(=O)N1CCC2(CC1)OCCO2
+61,16,O=C(C=Cc1cccc(F)c1)NCCC(=O)N1CCC2(CC1)OCCO2
+61,17,O=C(C=Cc1cccc(F)c1)NCCC(=O)NC1CCc2ncccc2C1
+61,18,O=C(C=CC=CC(=O)c1cc(F)ccc1F)NC1CCC(C(=O)O)CC1
+61,19,O=C(C=CC=CC(=O)c1cc(F)ccc1F)NC1CCC(C(=O)O)CC1
+61,20,CNC(=O)CCC(=O)NCC1CCC2(CC1)OCCO2
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+62,4,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1
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+64,8,CCC(C)(Cc1ccccc1)NO
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+64,15,CCC(C)(CC)C(N)=O
+64,16,CCC(C)(CC)C(N)=O
+64,17,CCC(C)(CC)C(N)=O
+64,18,CCC(C)(CC)C(N)=O
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+65,4,COc1cc(OC)c(OC)cc1CCC(=O)O
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+65,6,CCOC(=O)CCc1ccccc1O
+65,7,CCOC(=O)CCC(=NO)c1ccccc1
+65,8,CCOC(=O)CCC(c1ccccc1)P(=O)(O)O
+65,9,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,10,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,11,CCCCCCC(=O)NCc1ccccc1
+65,12,CCCCCCC(=O)NCc1ccccc1
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+65,14,CCCCCCCC(=O)NCc1ccccc1
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+65,16,CCCCCCCCC(=O)O
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+65,19,CCCCCCCCCC(=O)O
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+66,1,COc1ccc(N2CC(c3cc4c(cc3OC)n(C)c(=O)n4C)C3(CN(C)N=C3C)C2)cc1
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+66,9,COc1ccc(Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)cc1
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+66,13,COc1ccc(CNc2cc(C)nc3nc(-c4ccccc4)nn23)cc1
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+66,17,CCOc1ccc(CCn2nnn(-c3c(C)cccc3C)c2=O)cc1OCC
+66,18,CCOc1ccc(CCn2nnn(Cc3ccccc3)c2=O)cc1OCC
+66,19,CCCCN1CCCC1CNC(=O)c1csc(C)n1
+66,20,CCCCCn1c(N)c(N(CC)C(=O)Cc2ccccc2)c(=O)[nH]c1=O
+67,0,O=C(O)C(O)COc1ccccc1
+67,1,O=C(O)C(O)COc1ccccc1
+67,2,O=C(O)C(O)COc1ccccc1
+67,3,O=C(O)C(O)CCO
+67,4,O=C(O)C(O)CCO
+67,5,O=C(O)C(CO)OCc1ccccc1
+67,6,O=C(O)C(CO)OCc1ccccc1
+67,7,O=C(O)CN(CCO)Cc1ccccc1
+67,8,O=C(O)CC(NCCO)c1ccccc1
+67,9,O=C(O)CC(NCCO)c1ccccc1
+67,10,O=C(O)CC(NCCO)c1ccccc1
+67,11,O=C(O)CC(NCCO)c1ccccc1
+67,12,O=C(O)CCC(O)CO
+67,13,O=C(O)CCC(NCCO)c1ccccc1
+67,14,O=C(O)CCC(NCCO)c1ccccc1
+67,15,O=C(O)CCC(NCCO)c1ccccc1
+67,16,O=C(O)CCC(NCCO)c1ccccc1
+67,17,O=C(O)CCC(NCCO)c1ccccc1
+67,18,COC(=O)CCCNC(C)=O
+67,19,COC(C)CCCNC(=O)O
+67,20,COC(C)CCCNC(=O)O
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+68,1,CC(C)c1nc(-c2cccc(OCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c[nH]1
+68,2,CC(C)c1noc(-c2cc(N3CCN(CCOc4cc(Cl)cc(Cl)c4)CC3)ccc2F)n1
+68,3,CC(C)c1noc(CN2CCN(c3cccc(Cl)c3Oc3cccc(C#N)c3)CC2)n1
+68,4,CC(C)c1noc(CN2CCN(c3cccc(Cl)c3OCCCN3CCCC3=O)CC2)n1
+68,5,CC(C)c1noc(CN2CCN(c3cccc(Cl)c3Cl)CC2CCO)n1
+68,6,CC(C)c1noc(CN2CCN(c3cccc(Cl)c3Cl)CC2CCO)n1
+68,7,CC(C)c1noc(CN2CCN(Cc3cccc(OCc4ccc(Cl)cc4Cl)c3)CC2)n1
+68,8,CCC(CC)c1nc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3NCCCl)cc2)no1
+68,9,CCC(CC)c1nc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3NCCCl)cc2)no1
+68,10,CCC(CC)c1nc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3NCCCl)cc2)no1
+68,11,CCC(CC)c1nc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3NCCCl)cc2)no1
+68,12,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C1=O
+68,13,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C1=O
+68,14,CCC(CC)C(=O)NC1CCCCN(Cc2cccc(OCCCO)c2)C1=O
+68,15,CCC(CC)C(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
+68,16,CCC(CC)C(=O)NCC1CC(c2cccc(Cl)c2Cl)=NO1
+68,17,CCC(CC)CC(=O)NC1CCCCN(Cc2ccc(OCC(=O)O)c(Cl)c2)C1=O
+68,18,CCC(CC)(CC(=O)NCC1CC(c2ccc(OCCN3CCOCC3)cc2)=NO1)c1cccc(Cl)c1
+68,19,CCC(CC)CC(=O)NCC1CC(c2ccc(OCCN3CCOCC3)cc2)=NO1
+68,20,CCC(CC)(CC(=O)NCC1CC(c2cccc(Cl)c2)=NO1)c1ccc(OCC(O)CO)c(C)c1
+69,0,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2cc(Br)ccc2s1
+69,1,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2s1
+69,2,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2s1
+69,3,O=C(Nc1ccc(Cl)cc1)Nc1nc2cc(Br)ccc2s1
+69,4,COc1cc(Br)cc(CNc2nc3ccccc3s2)c1OC
+69,5,COC(=O)Cn1c(-c2ccccc2)c[nH]c1=S
+69,6,COC(=O)Cn1cc(-c2ccc(Cl)cc2)nn1
+69,7,COC(=O)Cn1cc(-c2ccc(Cl)cc2)nn1
+69,8,COC(=O)Cn1nc(-c2ccc(Br)cc2)oc1=O
+69,9,COC(=O)CNc1c(Nc2ccccc2)c(=O)c1=O
+69,10,COC(=O)CNc1c(Nc2ccccc2)c(=O)c1=O
+69,11,COC(=O)CNc1c(Nc2ccccc2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCc2ccccc2)c(=O)c1=O
+69,13,CC(C)Nc1c(NCc2ccccc2)c(=O)c1=O
+69,14,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,15,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,16,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,17,CC(C)(C)NC(=S)NCCN1CCCC1
+69,18,CC(C)(C)NC(=S)NCCN1CCCC1
+69,19,CC(C)(CNC(=S)NCc1ccccc1)CN1CCOCC1
+69,20,CC(C)(CNC(=S)NCc1ccccc1)CN1CCOCC1
+70,0,O=C(Nc1cccc(O)c1)P(=O)(O)O
+70,1,O=C(Nc1cccc(O)c1)P(=O)(O)O
+70,2,O=C(Nc1cccc(O)c1)P(=O)(O)O
+70,3,O=C(Nc1cccc(O)c1)P(=O)(O)O
+70,4,O=C(Nc1ccc(O)cc1O)c1ccccc1
+70,5,O=C(Nc1ccc(O)cc1O)c1ccccc1
+70,6,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+70,7,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+70,8,O=C(Nc1cccc2ccccc12)C(F)(F)F
+70,9,O=C(Nc1cccc2ccccc12)C(F)(F)F
+70,10,O=C(NCP(=O)(O)O)c1ccccc1
+70,11,O=C(NCP(=O)(O)O)c1ccccc1
+70,12,O=C(NCP(=O)(O)O)c1ccccc1
+70,13,O=C(NCP(=O)(O)O)c1ccccc1
+70,14,O=C(COc1ccc(F)cc1)NC1CCOCC1
+70,15,O=C(COc1ccc(F)cc1)NC1CCOCC1
+70,16,O=C(COc1ccccc1)NC(P(=O)(O)O)P(=O)(O)O
+70,17,C=CC(=O)NC(O)C(F)(F)F
+70,18,C=CC(=O)NC(O)C(F)(F)F
+70,19,C=CC(=O)NC(O)C(F)(F)F
+70,20,C=CC(=O)NC(O)C(F)(F)F
+71,0,O=c1[nH]c(-c2ccc(Cl)cc2)cs1
+71,1,O=c1[nH]c(-c2ccc(Cl)cc2)cs1
+71,2,O=c1[nH]c(-c2ccc(Cl)cc2)cs1
+71,3,CN1CCN(c2ccc(Cl)cc2)CC1
+71,4,CN1C=CSC1c1ccccc1
+71,5,CN1C=CSC1c1ccccc1
+71,6,CN1C=CSC1c1ccccc1
+71,7,CN1C=CSC1c1ccccc1
+71,8,CN1C=CSC1c1ccccc1
+71,9,CN1C=CSC1c1ccccc1
+71,10,CN1C=CSC1c1ccccc1
+71,11,CN1C=CSC1c1ccccc1
+71,12,CN1C=CSC1c1ccccc1
+71,13,CN1C=CSC1c1ccccc1
+71,14,CN1C=CSC1c1ccccc1
+71,15,CN1C=CSC1c1ccccc1
+71,16,CN1C=CSC1c1ccccc1
+71,17,CC(=Cc1ccccc1)c1ccccc1
+71,18,CC(C)n1nnc(-c2ccccc2)n1
+71,19,CC(C)n1nnc(-c2ccccc2)n1
+71,20,CC(C)n1nnc(-c2ccccc2)n1
+72,0,O=C(Oc1ccccc1Cl)c1ccco1
+72,1,O=C(Oc1ccccc1Cl)c1ccco1
+72,2,O=C(Oc1ccccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,5,O=C(O)c1ccccc1Cl
+72,6,O=C(O)c1ccccc1Cl
+72,7,O=C(O)c1ccccc1Cl
+72,8,O=C(O)c1ccccc1Cl
+72,9,O=C(O)c1ccccc1Cl
+72,10,O=C(O)c1ccccc1Cl
+72,11,O=C(c1ccco1)N1CCOCC1
+72,12,O=C(COc1ccccc1)N1CCOCC1
+72,13,O=C(COc1ccccc1)N1CCOCC1
+72,14,O=C(COc1ccccc1)N1CCOCC1
+72,15,O=C(COc1ccccc1)N1CCOCC1
+72,16,O=C(COc1ccccc1)N1CCOCC1
+72,17,O=C(COc1ccccc1)N1CCOCC1
+72,18,C=CC(=O)O
+72,19,C=CC(=O)O
+72,20,C=CC(=O)O
+73,0,OC(COc1ccccc1F)CN1CCOCC1
+73,1,OC(COc1cc(F)ccc1F)CN1CCOCC1
+73,2,OC(COc1ccc(F)cc1)CN1CCOCC1
+73,3,OC(COc1ccc(F)cc1)CN1CCOCC1
+73,4,Fc1ccc(NC(=S)NCc2ccco2)cc1
+73,5,Fc1ccc(NC(=S)NCc2ccco2)cc1
+73,6,S=C(NCc1ccco1)NC1CCCC1
+73,7,S=C(NCc1ccco1)NC1CCCC1
+73,8,S=C(NCc1ccco1)NC1CCCC1
+73,9,S=C(NCc1ccco1)NC1CCCC1
+73,10,S=C(NCc1ccco1)NC1CCCC1
+73,11,CC(C)NCC(O)COc1cccnc1
+73,12,CC(C)NCC(O)COc1cccnc1
+73,13,CC(C)CNC(C)CO
+73,14,CC(C)CNC(C)CO
+73,15,CC(C)CNC(C)CO
+73,16,CC(C)CNC(C)CO
+73,17,CC(C)CNC(C)CO
+73,18,CC(C)CNC(C)CO
+73,19,CCC(CC)NC(N)=O
+73,20,CCC(CC)NC(N)=O
+74,0,CS(=O)(=O)n1cc(-c2ccccc2Br)c2ccccc21
+74,1,CS(=O)(=O)n1cc(-c2ccccc2Br)c2ccccc21
+74,2,CS(=O)(=O)NN=Cc1ccccc1Br
+74,3,CS(=O)(=O)NN=Cc1ccccc1Br
+74,4,CS(=O)(=O)NN=Cc1ccccc1Br
+74,5,CSC(SCc1ccccc1)=C1C(=O)CNC1=O
+74,6,CSC(=NCc1ccccc1)SCc1c(Cl)cccc1Cl
+74,7,O=C(NN=Cc1ccccc1Br)c1ccccn1
+74,8,O=C(NN=Cc1ccccc1Br)c1ccccn1
+74,9,O=C(NN=Cc1ccccc1Br)c1ccccn1
+74,10,O=C(NN=Cc1ccccc1)c1cc2ccccc2o1
+74,11,O=C(NN=Cc1ccccc1)c1cc2ccccc2o1
+74,12,O=C(NN=Cc1ccccc1)c1cc2ccccc2o1
+74,13,O=C(NN=Cc1ccccc1)c1ccccn1
+74,14,O=C(NN=Cc1ccccc1)c1ccccn1
+74,15,CN(C)CC=Cc1cccc2ccccc12
+74,16,CN(C)CC=Cc1cccc2ccccc12
+74,17,CN(C)CC=Cc1ccccc1
+74,18,CN(C)CC=Cc1ccccc1
+74,19,CN(C)CC=CC(=O)c1ccccc1
+74,20,CN(C)CC=CC(=O)c1ccccc1
+75,0,O=S(=O)(Nc1ccccc1F)c1ccccc1F
+75,1,O=S(=O)(Nc1ccccc1F)c1ccccc1F
+75,2,O=S(=O)(Nc1ccccc1F)c1ccccc1F
+75,3,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,4,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,5,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,6,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,7,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,8,O=C(Nc1ccccc1F)Oc1c(Cl)cccc1Cl
+75,9,O=C(Nc1ccccc1F)c1ccccc1Cl
+75,10,O=C(Nc1ccccc1F)c1ccccc1Cl
+75,11,O=C(Nc1ccccc1F)c1ccccc1Cl
+75,12,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,13,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,14,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,15,O=C(NC1CCCCCCC1)c1ccccc1Cl
+75,16,O=C(NCc1c(F)cccc1F)Oc1ccccc1
+75,17,O=C(NCc1c(F)cccc1F)Oc1ccccc1
+75,18,CNC(=O)COc1c(F)cccc1F
+75,19,CNC(=O)C=C(Cl)Cl
+75,20,CNC(=O)C=C(C)C
+76,0,O=C(NCCc1ccccc1)C1=CSCCO1
+76,1,O=C(NCCc1ccccc1)C1=CSCCO1
+76,2,O=C(NCCc1ccccc1)C1=CSCCO1
+76,3,O=C(NCCc1ccccc1)C1=CSCCO1
+76,4,O=C(NCCc1ccccc1)C1=CSCCO1
+76,5,O=C(NCCc1ccccc1)C1=CSCCO1
+76,6,O=C(NCCc1ccccc1)C1=CSCCO1
+76,7,O=C(NCCc1ccccc1)C1=CSCCO1
+76,8,O=C(C=Cc1ccccc1)C1=CSCCO1
+76,9,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,10,O=C(C=Cc1ccccc1)Cc1ccccc1
+76,11,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,12,C=C(C)C=CCC(C)C
+76,13,C=C(C)C=CCC(C)C
+76,14,C=C(C)C=CCC(C)C
+76,15,C=C(C)C=CCC(C)C
+76,16,C=C(C)C=CCC(C)C
+76,17,C=CC(C)=CCCC1(C)CO1
+76,18,C=CC(C)=CCCC1(C)CO1
+76,19,C=CC(C)CCC=C(C)C
+76,20,C=CCC(CC)CCC
+77,0,O=S(=O)(c1ccccc1Cl)N1CCCC(CO)C1
+77,1,O=S(=O)(c1ccccc1Cl)N1CCCC(CO)C1
+77,2,O=S(=O)(c1ccccc1Cl)N1CCCC(CO)C1
+77,3,O=S(=O)(Cc1ccccc1Cl)N1CCN(c2c(Cl)cccc2Cl)CC1
+77,4,O=C(O)c1ccc(CSc2ccccc2Cl)cc1
+77,5,O=C(O)c1ccc(CSc2ccccc2Cl)cc1
+77,6,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,7,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,8,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,9,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,10,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+77,11,O=C(CCc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,12,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,13,O=C(CCc1ccccc1Cl)NC1CCCCC1
+77,14,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,15,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,16,O=C(CCc1ccccc1)NN=Cc1ccco1
+77,17,O=C(CCc1ccccc1)NN=Cc1ccco1
+77,18,O=C(CCCc1ccccc1)Nc1cccnc1
+77,19,O=C(CCCc1ccccc1)Nc1cccnc1
+77,20,O=C(CCCc1ccccc1)Nc1cccnc1
+78,0,O=C(O)c1ccccc1O
+78,1,O=C(COc1ccc(F)cc1)N1CCc2ccccc2C1
+78,2,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+78,3,O=C(COc1ccc(F)cc1)Nc1ccccn1
+78,4,O=C(COc1ccccc1)Nc1ccc(F)c(Cl)c1
+78,5,O=C(COc1ccccc1)Nc1ccc(F)c(Cl)c1Cl
+78,6,O=C(COc1ccccc1)Nc1ccc(F)cn1
+78,7,O=C(COc1ccccc1)c1ccc(F)cc1
+78,8,O=C(COc1ccccc1)c1ccc(Cl)cc1
+78,9,O=C(COc1ccccc1)c1ccc(Cl)cc1
+78,10,O=C(COc1ccccc1)c1ccc(Cl)cc1
+78,11,O=C(Cc1ccccc1)Nc1cccnc1
+78,12,O=C(CCO)Nc1ccc(Cl)cc1
+78,13,CC(C)(C)C(=O)Nc1ccc(F)cc1
+78,14,CC(C)(C)C(=O)Nc1ccc(Cl)cc1
+78,15,CC(C)(C)C(CO)N1CCOCC1
+78,16,CC(C)(C)C(CO)N1CCOCC1
+78,17,CC(C)(C)C(CO)N1CCOCC1
+78,18,CC(C)(C)CC(=O)Nc1cccnc1
+78,19,CC(C)(C)CC(=O)Nc1cccnc1
+78,20,CC(C)(C)CC(=O)Nc1cccnc1
+79,0,O=c1ccc(-c2ccccc2)co1
+79,1,O=c1ccc(-c2ccccc2)co1
+79,2,O=c1ccc(-c2ccccc2)co1
+79,3,O=C(OCc1ccccc1)c1ccnc2ccccc12
+79,4,O=C(OCc1ccccc1)c1ccnc2ccccc12
+79,5,O=C(CSc1ccccc1)c1ccccc1
+79,6,O=C(CSCc1ccccc1)c1ccccc1
+79,7,COC(=O)CC1=NN=C(C)CC1O
+79,8,COC(=O)Cc1ccnc2ccccc12
+79,9,COC(=O)CCc1ccccc1
+79,10,COC(=O)CCc1ccccc1
+79,11,COC(=O)CCc1ccccc1
+79,12,COC(=O)CCc1ccccc1
+79,13,COC(=O)CCc1ccccc1
+79,14,C=C(C)CC(=O)c1ccccc1
+79,15,C=C(C)C=CCC(C)C
+79,16,CC(C)(C)C=CC(=O)c1ccccc1
+79,17,CC(C)(C)C=CC(=O)c1ccccc1
+79,18,CC(C)(C)C=CC(=O)c1ccccc1
+79,19,CC(C)(C)C=CC(=O)c1ccccc1
+79,20,CC(C)(C)C=CC(=O)c1ccccc1
+80,0,O=S(=O)(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,1,O=S(=O)(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,2,O=S(=O)(c1ccccc1Br)N1CCN(c2ccccc2)CC1
+80,3,O=S(=O)(c1ccccc1Br)N1CCN(Cc2ccccc2)CC1
+80,4,O=S(=O)(c1ccccc1Br)N1CCN(Cc2ccccc2)CC1
+80,5,O=S(=O)(c1ccccc1Br)N1CCCCC1
+80,6,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,7,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,8,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,9,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,10,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,11,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,12,O=C(O)c1ccc(C=C[N+](=O)[O-])cc1
+80,13,O=C(O)c1ccc(C=C[N+](=O)[O-])cc1
+80,14,O=C(O)c1ccc(C=C[N+](=O)[O-])cc1
+80,15,O=C(O)C=CC(=O)c1ccccc1
+80,16,O=C(C=Cc1ccccc1)NC(=O)c1cccs1
+80,17,O=C(C=Cc1ccccc1)NC(=O)c1cccs1
+80,18,O=C(C=Cc1ccccc1)NC(=O)c1cccs1
+80,19,O=C(O)CNC(=O)Cc1ccccc1
+80,20,O=C(O)CNC(=O)Cc1ccccc1
+81,0,O=C(Oc1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)c1ccccc1Cl
+81,1,O=C(Oc1cccc(Nc2ccc3ccccc3c2)c1)c1ccccc1Cl
+81,2,COc1cc2c(cc1OC)C(Nc1cccc(OCc3ccccc3)c1)N(C)C(C)=N2
+81,3,COc1cc2c(cc1OC)C(Nc1cccc(OCc3ccccc3)c1)N(C)C(C)=N2
+81,4,COc1cc2c(cc1OC)C(Nc1cccc(OCc3ccccc3)c1)N(C)C(C)=N2
+81,5,COc1cc2c(cc1OC)C(Nc1cccc(OCc3ccccc3)c1)N(C)C(C)=N2
+81,6,COc1ccccc1OCCN(C)c1ccc2ccccc2c1
+81,7,COc1ccccc1OCCN(C)C(=O)c1ccc2ccccc2c1
+81,8,COc1ccccc1OCCN(C)C(=O)c1ccc2ccccc2c1
+81,9,COc1ccccc1NC(=O)COc1ccc2ccccc2c1
+81,10,COc1ccccc1NC(=O)COc1ccc2ccccc2c1
+81,11,COc1ccccc1NC(=O)COc1ccc2ccccc2c1
+81,12,COCCNC(=O)c1cccc(N(C)Cc2ccccc2)c1
+81,13,COCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
+81,14,COCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
+81,15,COCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
+81,16,COCCNC(=O)c1nc(Nc2ccc(OC)cc2)c2ccccc2n1
+81,17,CCOc1ccccc1CNC(=O)C(C)Nc1cccc2ccccc12
+81,18,CCOc1c(CNC(=O)C(N)Cc2ccc(O)cc2)cc(OC)cc1OC
+81,19,CCOC(=O)CNC(=O)c1cccc2cc(OC)ccc12
+81,20,CCOC(=O)CNC(=O)c1cccc2cc(OC)ccc12
+82,0,O=C1CCCc2cc(O)ccc21
+82,1,O=C1CCCc2cc(O)ccc21
+82,2,O=C1CCCc2cc(O)ccc21
+82,3,O=C(c1cccc(Sc2ccccc2)c1)N1CCOCC1
+82,4,O=C(c1cccc(Sc2ccccc2)c1)N1CCOCC1
+82,5,O=C(c1cccc(Sc2ccccc2)c1)N1CCOCC1
+82,6,O=C(c1cccc(Oc2ccccc2)c1)c1cccs1
+82,7,O=C(c1cccnc1)c1cccc(Oc2ccccc2)c1
+82,8,O=C(c1cccnc1)c1cccc(Oc2ccccc2)c1
+82,9,O=C(c1ccccc1)c1cccc(-n2cccc2)c1
+82,10,O=C(c1ccccc1)c1cccc(-n2cccc2)c1
+82,11,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,12,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,13,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,14,Clc1cccc(CNc2ccccc2)c1
+82,15,Clc1cccc(CNc2ccccc2)c1
+82,16,Clc1cccc(CNc2ccccc2)c1
+82,17,Clc1cccc(CNCc2ccccc2)c1
+82,18,Clc1cccc(CNCc2ccccc2)c1
+82,19,Clc1cccc(CNCc2ccccc2)c1
+82,20,Clc1cccc(CNCc2ccccc2)c1
+83,0,O=C(CSc1ccc(Cl)nn1)N1CCCC1
+83,1,O=C(CSc1ccc(Cl)nn1)N1CCCC1
+83,2,O=C(CSc1ccc(Cl)nn1)N1CCCC1
+83,3,O=C(CSc1ccc(Cl)nn1)N1CCCC1
+83,4,O=C(CSc1nnsc1Cl)N1CCOCC1
+83,5,O=C(CSc1nnsc1-c1ccncc1)N1CCOCC1
+83,6,O=C(CSc1nnsc1-c1ccncc1)N1CCOCC1
+83,7,COCc1cc(C(F)(F)F)ncn1
+83,8,C=CC(C#N)(C#N)N(C)C
+83,9,C=CC(C#N)(C#N)N(C)C
+83,10,C=CC(C#N)(C#N)N(C)C
+83,11,C=CC(C#N)(C#N)Nc1ccccn1
+83,12,C=CC1(C=CC(C)(C)O)CC1
+83,13,C=CC(CC#N)N(C)C
+83,14,C=CC(C)C=CC(F)(F)F
+83,15,C=CC(C)C=CC(F)(F)F
+83,16,CC(C)CCn1nnc(C(Cl)(Cl)Cl)n1
+83,17,CC(C)CC=C(C#N)c1cccnc1
+83,18,CC(C)CC=C(C#N)C(N)=O
+83,19,CC(C)CC=C(C#N)C(N)=O
+83,20,CCCCC(CC(=O)NO)C(=O)O
+84,0,COc1c(OC)c(OC)c2occc2c1OC
+84,1,COc1cc(C)c(OC)c(OC)c1OC
+84,2,COc1cc(C)c(OC)c(OC)c1OC
+84,3,COc1cc(C)c(OC)c(OC)c1OC
+84,4,COc1cc(CCl)c(Cl)c(OC)c1OC
+84,5,COc1cc(CCl)c(Cl)c(OC)c1OC
+84,6,COc1c(O)c(OC)c(Cl)c(C)c1Cl
+84,7,COc1c(O)c(OC)c(Cl)c(C)c1Cl
+84,8,COc1c(O)c(OC)c(Cl)c(C)c1Cl
+84,9,COc1c(C)c(C)c(Cl)c(OC)c1O
+84,10,CCN(CC)Cc1cc(Cl)ccc1O
+84,11,CCN(CC)Cc1cc(Cl)ccc1O
+84,12,CCN(CC)Cc1cc(Cl)ccc1O
+84,13,CCN(CC)Cc1cc(Cl)c(O)cc1Cl
+84,14,CCN(CC)Cc1cc(Cl)c(O)c(Cl)c1Cl
+84,15,CCN(CC)CC(O)c1cc(Cl)ccc1Cl
+84,16,CCN(CC)CC(O)c1cc(Cl)ccc1Cl
+84,17,CCN(CC)CC(C)O
+84,18,CCN(CC)CC(C)O
+84,19,CCN(CC)CC(C)O
+84,20,CCN(CC)CC(C)O
+85,0,O=C1c2cc(Cl)cc(Cl)c2-c2c1[nH]c1cc(Br)cc(Br)c21
+85,1,O=C(Oc1ccc2c(c1)c(Cl)c1n2-c2ccccc2C1O)c1cccc(Br)c1
+85,2,O=C(Oc1ccc(Cl)cc1Cl)c1cc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
+85,3,O=C(Oc1ccc(Cl)cc1Cl)c1cc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
+85,4,O=C(Oc1ccc(Cl)cc1Cl)c1cc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
+85,5,O=C(Oc1ccc(Cl)cc1Cl)c1cc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
+85,6,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,7,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,8,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+85,9,O=C(O)c1[nH]c2cc(Br)cc(Br)c2c1Cl
+85,10,O=C(O)c1[nH]c2cc(Br)cc(Br)c2c1Cl
+85,11,O=C(c1coc2ccc3ccccc3c12)N1CCC(O)C(O)C1
+85,12,O=C(c1ccoc1)N1C2CCC1CC(Oc1cccc(Cl)c1)C2
+85,13,O=C(c1ccoc1)N1C2CCC1CC(Oc1cccc(Cl)c1)C2
+85,14,O=C(c1cc2cc(Cl)ccc2o1)N1CCCC2(CCOC2)C1
+85,15,O=C(c1cc2ccccc2o1)N1CCC2(CCCN(Cc3ccco3)C2)C1
+85,16,O=C(c1cc2ccccc2o1)N1CCC2(CCCN(Cc3ccco3)C2)C1
+85,17,O=C(c1cc2ccccc2o1)N1CC(CO)C2(CCN(c3ccccn3)CC2)C1
+85,18,COC(c1cc2c(O)c(-c3ccccc3)c(O)nc2cc1Cl)C(C)C
+85,19,COC(c1c(C)[nH]c2ccccc12)c1ccc(Cl)c2ccccc12
+85,20,COC(Cc1c(Br)[nH]c2ccccc12)C(=O)O
+86,0,O=c1[nH]c2cc(O)ccc2c2ccccc12
+86,1,O=c1[nH]c2cc(O)ccc2c2ccccc12
+86,2,O=c1[nH]c2ccccc2cc1Sc1ccccc1
+86,3,O=c1[nH]c2ccccc2cc1Sc1ccccc1
+86,4,O=c1cc(-c2ccc(O)cc2)c2ccccc2[nH]1
+86,5,O=c1cc(-c2ccc(O)cc2)c2ccccc2[nH]1
+86,6,O=c1cc(-c2ccc(O)cc2)c2ccccc2[nH]1
+86,7,O=c1cc(-c2ccccc2)c2cc(O)ccc2[nH]1
+86,8,O=c1cc(-c2ccccc2)c2cc(O)ccc2[nH]1
+86,9,O=C(NN=Cc1ccc(F)cc1)c1ccccc1
+86,10,O=C(NN=Cc1ccc(F)cc1)c1ccccc1
+86,11,O=C(NN=Cc1ccc(F)cc1)c1ccccc1
+86,12,O=C(CSc1ccc(F)cc1)N1CCCCC1
+86,13,COc1ccccc1-c1ccc(S(N)(=O)=O)cc1
+86,14,COc1ccccc1-c1ccc(S(N)(=O)=O)cc1
+86,15,COc1ccccc1C(=O)c1ccc(O)cc1
+86,16,COc1ccccc1C(=O)c1ccc(O)cc1
+86,17,COc1ccccc1C(=O)c1ccccc1
+86,18,COc1ccccc1C(=O)c1ccccc1
+86,19,COc1ccccc1C(=O)c1ccccc1
+86,20,COc1ccccc1C(=O)c1ccccc1
+87,0,O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1
+87,1,O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
+87,2,O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
+87,3,O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
+87,4,O=C(C[n+]1ccccc1)OCc1ccccc1
+87,5,O=C(OCCN=C=S)c1ccc([N+](=O)[O-])cc1
+87,6,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(Cl)cc1
+87,7,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(Cl)cc1
+87,8,O=C(CSc1nncs1)Nc1ccc([N+](=O)[O-])cc1
+87,9,O=C(CSc1nncs1)Nc1ccc([N+](=O)[O-])cc1
+87,10,O=C(CSCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
+87,11,COc1cc(OC)c(OC)c(C=NNC(N)=S)c1OC
+87,12,COc1c(O)cc([N+](=O)[O-])c(OC)c1C=NNC(N)=S
+87,13,COCc1nnc(NC(=O)c2ccccc2)s1
+87,14,C=CCN(CC=C)CC(O)c1ccccc1
+87,15,C=CCN(CC=C)CC(O)c1ccccc1
+87,16,C=CCN(CC=C)CC(C)=NO
+87,17,C=CCN(CC=C)CC(C)=NO
+87,18,C=CCNC(=O)CC(O)c1ccccc1
+87,19,C=CCC(NC(=O)Cc1ccccc1)C(=O)O
+87,20,C=CCC(NC(=O)Cc1ccccc1)C(=O)O
+88,0,O=C1c2ccccc2C(=O)N1OCc1cccc(-c2cccc(Cl)c2)c1
+88,1,O=C1c2ccccc2C(=O)N1OCc1cccc(-c2cccc(Cl)c2)c1
+88,2,O=C1c2ccccc2C(=O)N1OCc1cccc(-c2cccc(Cl)c2)c1
+88,3,O=C1c2ccccc2C(=O)N1OCc1cccc(-c2cccc(Cl)c2)c1
+88,4,O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)Nc1ccccc1F
+88,5,O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc2c(c1)OCO2
+88,6,O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc2c(c1)OCO2
+88,7,O=C(CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2
+88,8,O=C(CSc1cc(C(F)(F)F)cc(Br)c1Br)NN=Cc1ccc2c(c1)OCO2
+88,9,O=C(CSc1cc(C(F)(F)F)cc(Br)c1Br)NN=Cc1ccc2c(c1)OCO2
+88,10,O=C(CSCc1cccc(Br)c1)Nc1cccc(C(=O)O)c1
+88,11,O=C(Cc1c[nH]c2ccccc12)NCc1cc(O)c(O)c([N+](=O)[O-])c1
+88,12,O=C(CCN1C(=O)c2ccccc2C1=O)OCc1cccc([N+](=O)[O-])c1
+88,13,O=C(CCN1C(=O)c2ccccc2C1=O)OCc1cccc([N+](=O)[O-])c1
+88,14,O=C(CCN1C(=O)c2ccccc2C1=O)OCc1cccc([N+](=O)[O-])c1
+88,15,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(Cl)cc1
+88,16,O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(Cl)cc1
+88,17,O=C(CCC(=O)N1CCCCC1)Nc1ccc(Br)cc1C(F)(F)F
+88,18,O=C(CCC(=O)N1CCCC1)Nc1ccc(Br)cc1C(=O)O
+88,19,C=CCC1(CC=C)CCCN1C(=O)C(c1ccccc1)c1ccccc1
+88,20,C=CCC1(CC=C)CCCN1C(=O)C(c1ccccc1)c1ccccc1
+89,0,O=C1CNC(=Nc2ccccc2Cl)N1c1ccc(F)cc1
+89,1,O=C1CNC(=Nc2ccccc2Cl)N1c1ccccc1F
+89,2,O=C1CNC(=S)N1c1ccccc1O
+89,3,O=C1CNC(=S)N1c1ccccc1O
+89,4,O=C1CNC(=S)N1c1ccccc1O
+89,5,O=C1CNC(=S)N1c1ccccc1O
+89,6,O=C1CNC(=S)N1c1ccccc1O
+89,7,O=C1CNC(=S)N1c1ccccc1O
+89,8,O=C(NN=Cc1ccccc1O)Nc1ccccc1F
+89,9,O=C(NN=Cc1ccccc1F)Nc1ccccc1Cl
+89,10,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,11,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,12,O=C(NC(c1ccccc1F)P(=O)(O)O)c1ccccc1
+89,13,O=C(NC(c1ccccc1)c1ccccc1F)C(F)(F)F
+89,14,O=C(NC(Cc1ccccc1)P(=O)(O)O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
+89,15,O=C(NCC(F)(F)F)c1ccccc1Cl
+89,16,O=C(NCC(F)(F)F)c1ccccc1Cl
+89,17,O=C(NCC(F)(F)F)c1ccccc1Cl
+89,18,O=C(NCC(F)(F)F)c1ccc(Cl)cc1
+89,19,O=C(NCC(F)(F)F)C1(c2ccccc2)CC1
+89,20,O=C(NCC(F)(F)F)C(c1ccccc1)c1ccccc1
+90,0,O=C(Oc1cccc(Cl)c1)Oc1ccc2ccccc2c1
+90,1,O=C1Cc2cc(O)ccc2O1
+90,2,O=C1Cc2cc(O)ccc2O1
+90,3,O=C1Cc2cc(O)ccc2O1
+90,4,O=C1Cc2cc(O)ccc2O1
+90,5,O=C1Cc2cc(O)ccc2O1
+90,6,O=C1Cc2cc(O)ccc2O1
+90,7,O=C1Cc2cc(O)ccc2O1
+90,8,O=C1Cc2cc(O)ccc2O1
+90,9,O=C1Cc2cc(O)ccc2O1
+90,10,O=C1Cc2cc(O)ccc2O1
+90,11,O=C1Cc2cc(O)ccc2O1
+90,12,O=C1Cc2cc(O)ccc2O1
+90,13,O=C1Cc2cc(O)ccc2O1
+90,14,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,15,COc1ccc(OC(=O)C(C)Cl)cc1
+90,16,COc1ccc(OC(=O)C(C)Cl)cc1
+90,17,COc1ccc(C(=O)O)cc1O
+90,18,COc1cccc(C(=O)O)c1
+90,19,COc1cccc(C(=O)O)c1
+90,20,COc1cccc(C(=O)O)c1
+91,0,O=S1(=O)CCC(OCc2ccc(F)c(F)c2)C1
+91,1,O=S1(=O)CCC(OCc2ccc(F)c(F)c2)C1
+91,2,O=S1(=O)CCC(OCc2ccc(F)c(F)c2)C1
+91,3,O=S1(=O)CC(O)C(c2ccc(O)c(O)c2)C1
+91,4,O=S1(=O)CC(O)C(c2ccc(O)c(O)c2)C1
+91,5,O=S1(=O)CC(O)C(COc2ccc(F)cc2)C1
+91,6,O=S1(=O)CC(O)C(COc2ccc(F)cc2)C1
+91,7,O=S1(=O)CC(O)C(COc2ccc(F)cc2)C1
+91,8,CS(=O)(=O)c1cc(C#CP(=O)(O)O)ccc1O
+91,9,CS(=O)(=O)CC#Cc1ccc(O)c(O)c1
+91,10,CS(=O)(=O)CC#Cc1ccc(O)c(O)c1
+91,11,CS(=O)(=O)CC#Cc1ccc(O)c(O)c1
+91,12,O=P(O)(O)C(C#Cc1ccc(F)cc1)P(=O)(O)O
+91,13,O=P(O)(O)Cc1nc(O)cc(O)n1
+91,14,O=P(O)(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
+91,15,O=P(O)(O)CC(CO)CP(=O)(O)O
+91,16,O=P(O)(O)CC(CO)CP(=O)(O)O
+91,17,O=P(O)(O)CCC(O)(P(=O)(O)O)P(=O)(O)O
+91,18,O=P(O)(O)CCC(O)(P(=O)(O)O)P(=O)(O)O
+91,19,O=P(O)(O)CCC(O)COP(=O)(O)O
+91,20,O=P(O)(O)CCC(O)C(O)CO
+92,0,COC(=O)c1cccc(-n2cc(-c3ccccc3OC)[nH]c2=S)c1
+92,1,CC(C)n1nc(-c2ccccc2Sc2ccc(Cl)cc2)c2c(N)ncnc21
+92,2,CC(C)Cn1c(-c2ccccc2Oc2ccccc2)n[nH]c1=S
+92,3,CC(C)Cn1c(-c2ccccc2Oc2ccccc2)n[nH]c1=S
+92,4,CC(C)Cn1c(-c2ccccc2Oc2ccccc2)n[nH]c1=S
+92,5,CC(C)Cn1c(-c2ccccc2Oc2ccccc2)n[nH]c1=S
+92,6,CC(C)Cn1c(-c2ccccc2Oc2ccccc2)n[nH]c1=S
+92,7,CC(C)Cn1c(-c2ccccc2Oc2ccccc2)n[nH]c1=S
+92,8,CC(C)Cn1c(-c2ccccc2-c2ccccc2)n[nH]c1=S
+92,9,CC(C)Cn1c(-c2ccccc2-c2ccccc2)n[nH]c1=S
+92,10,CC(C)Cn1c(-c2ccccc2-c2ccccc2)n[nH]c1=S
+92,11,CC(C)Cn1c(-c2ccccc2-c2ccccc2)n[nH]c1=S
+92,12,CC(C)Cn1c(-c2ccccc2-c2ccccc2)n[nH]c1=S
+92,13,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)O
+92,14,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)O
+92,15,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)O
+92,16,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)O
+92,17,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,18,CCC(C)c1nnc(NC(=O)c2ccccc2C)s1
+92,19,CCC(C)c1nnc(NC(=O)c2ccccc2C)s1
+92,20,CCC(C)c1nnc(NC(=O)c2ccccc2C(F)(F)F)s1
+93,0,O=c1cc(CN2CCN(c3ccccc3Cl)CC2)c2ccccc2[nH]1
+93,1,O=c1cc(Cn2cncn2)c2cccc(O)c2[nH]1
+93,2,O=c1cc(Cn2cncn2)c2cccc(O)c2[nH]1
+93,3,O=c1[nH]c(N2CCOCC2)nc(-c2ccccc2)c1C=Nc1ccccc1
+93,4,O=c1[nH]c(N2CCOCC2)nc(-c2ccccc2)c1C=Nc1ccccc1
+93,5,O=c1[nH]c(N2CCOCC2)nc(-c2ccccc2)c1C=Nc1ccccc1
+93,6,O=c1[nH]c(NCc2ccccc2)nc(-c2ccco2)c1Cl
+93,7,O=c1c2c(nc(-c3c(Cl)cccc3Cl)n1CN1CCOCC1)CCC2
+93,8,O=c1[nH]c(CN2CCOCC2)nc(O)c1Br
+93,9,O=c1[nH]c(CN2CCOCC2)nc(O)c1Br
+93,10,O=c1cc(N2CCOCC2)oc2c(CO)cccc12
+93,11,O=c1cc(N2CCOCC2)oc2c(CO)cccc12
+93,12,O=c1cc(N2CCOCC2)oc2c(CO)cccc12
+93,13,S=C(NCc1ccccn1)NCc1c(Cl)cccc1Cl
+93,14,S=C(NCc1ccccc1)NCc1cccnc1
+93,15,S=C(NCc1ccccc1)NCc1cccnc1
+93,16,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
+93,17,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
+93,18,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
+93,19,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
+93,20,S=C(NCCc1ccccn1)NCc1ccccc1
+94,0,O=S(=O)(c1cccc(Oc2cccc(F)c2)c1)N1CCOCC1
+94,1,O=S(=O)(c1cccc(Oc2cccc(F)c2)c1)N1CCOCC1
+94,2,O=S(=O)(c1cccc(Oc2cccc(F)c2)c1)N1CCOCC1
+94,3,O=S(=O)(c1cccc(O)c1)N1CCCCC1
+94,4,O=C(O)c1cccc(Oc2cccc(F)c2)c1
+94,5,O=C(O)c1cccc(Oc2cccc(F)c2)c1
+94,6,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,7,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,8,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,9,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,10,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,11,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,12,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,13,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,14,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,15,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,16,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,17,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,18,O=C(COc1ccc(F)cc1)Nc1cccnc1
+94,19,O=C(CCN1CCOCC1)Nc1ccccc1
+94,20,O=C(CCN1CCOCC1)c1ccco1
+95,0,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
+95,1,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
+95,2,O=C(c1ccc(Cl)cc1)n1ccnc1Br
+95,3,O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2)cc1
+95,4,O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2)cc1
+95,5,CN(C)Cc1ccc(Oc2ccccn2)cc1
+95,6,CN(C)Cc1ccc(Oc2ccccn2)cc1
+95,7,CN(C)Cc1ccc(Oc2ccccn2)cc1
+95,8,CN(C)Cc1ccc(Oc2ccccn2)cc1
+95,9,CN(C)Cc1ccc(Oc2ccccn2)cc1
+95,10,CN(C)Cc1ccc(Oc2ccccn2)cc1
+95,11,CN(C)Cc1ccc(Oc2ccccn2)cc1
+95,12,NCCC(=O)Nc1ccccn1
+95,13,NCCC(=O)Nc1ccccn1
+95,14,NCCC(=O)Nc1ccccn1
+95,15,NCCC(=O)Nc1ccccn1
+95,16,NCCC(=O)Nc1ccccn1
+95,17,NCCC(=O)Nc1ccccn1
+95,18,NCCC(=O)Nc1ccccn1
+95,19,NCCC(=O)Nc1ccccn1
+95,20,NCCCC(=O)Nc1ccccn1
+96,0,O=C1c2ccccc2C(=NNc2ccccc2-c2ccccc2)c2ccccc21
+96,1,COc1ccc(Oc2cc(-c3ccccc3OC)nn(C)c2=O)cc1
+96,2,COc1ccc(OC2=N[S+](=O)([O-])c3ccccc32)cc1
+96,3,COc1ccc(OC2=N[S+](=O)([O-])c3ccccc32)cc1
+96,4,COc1ccc(OC2=N[S+](=O)([O-])c3ccccc32)cc1
+96,5,COc1ccc(C2=CC(OCc3ccccc3)c3c(cccc3OC)N2)cc1
+96,6,COc1ccc(C2=CC(OCc3ccccc3)c3cc4c(cc3N2)OCO4)cc1
+96,7,COc1ccc(C2=CC(OCc3ccccc3)c3cc4c(cc3N2)OCO4)cc1
+96,8,COc1ccc(C2=CC(OCc3ccccc3)c3cc4c(cc3N2)OCO4)cc1
+96,9,COc1ccc(C2=CC(=NO)CC(c3ccccc3OC)N2C)cc1
+96,10,COc1ccc(-c2c(-c3ccccc3)c(=O)c3c(OC)cccc3n2C)cc1
+96,11,COc1ccc(C2CN2Cc2ccccc2OC)cc1
+96,12,COc1ccc(C2CN2Cc2ccccc2OC)cc1
+96,13,COc1cc(C2=NOC(c3ccccc3O)C2)ccc1O
+96,14,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,15,CCOc1cc(C=NNC(=O)c2ccccc2)ccc1OCc1ccccc1
+96,16,CCOc1cc(C=NNC(=O)c2ccccc2)ccc1O
+96,17,CCOc1cc(C=NNC(=O)c2ccccc2)ccc1O
+96,18,CCOc1cc(C=NNC(=O)c2ccccc2)ccc1O
+96,19,CCCC1Cc2ccccc2C1NC(=O)Cc1ccccc1
+96,20,CCCC1C2CCCCC2C(C(=O)Nc2ccccc2)C1(C)C
+97,0,C#Cc1ccc(-c2cncc(Cl)c2)cc1
+97,1,C#Cc1ccc(-c2cc(Cl)cnc2OC)cc1
+97,2,C#Cc1ccc(C(C)(O)c2ccccn2)cc1
+97,3,C#Cc1ccc(C(C)(O)c2ccccn2)cc1
+97,4,C#Cc1ccc(C(C)(O)c2ccccn2)cc1
+97,5,C#Cc1ccc(C(C)(O)c2ccccn2)cc1
+97,6,C#Cc1ccc(C(C)(C)C)cc1
+97,7,C#Cc1ccc(C(C)(C)C)cc1
+97,8,C#Cc1ccc(C(C)(C)C)cc1
+97,9,C#Cc1ccc(C(C)(C)C)cc1
+97,10,C#Cc1ccc(C(C)(C)C)cc1
+97,11,N#CC(Cc1ccccn1)c1ccc(Cl)cc1
+97,12,N#CC(Cc1ccccn1)c1ccc(Cl)cc1
+97,13,N#CC(Cc1ccccn1)c1ccc(Cl)cc1
+97,14,N#CC(Cc1ccccn1)C(=O)O
+97,15,N#CC(Cc1ccccn1)C(=O)O
+97,16,N#CC(Cc1ccccn1)C(c1ccccc1)c1cccnc1
+97,17,N#CC(Cc1ccccn1)C(CCl)c1ccccc1
+97,18,N#CC(Cc1ccccn1)C(CCl)c1ccccc1
+97,19,N#CC(CCc1cccnc1)C(=O)O
+97,20,C=CCCC(C)C(C)C
+98,0,O=C(OCc1ccccc1)c1ccccc1OCc1ccccc1
+98,1,O=C(NCc1ccccc1OCc1ccccc1)c1ccccc1O
+98,2,O=C(NCc1ccccc1OCc1ccccc1)c1ccccc1
+98,3,O=C(NCc1ccccc1OCc1ccccc1)c1ccccc1
+98,4,O=C(NCCc1ccccc1)Oc1c(O)cccc1O
+98,5,COc1cc(OC)c(CC=C(C)C)c(OC)c1
+98,6,COc1cc(OC)c(CC=C(C)C)c(OC)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..55efb77c4ac4423290901d984a77d6f5951108c2
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_7.csv
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+31,7,O=C(CSCc1ccccc1)NC1CC1
+31,8,O=C(CSCc1ccccc1)NC1CC1
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+31,12,C=CCNCCOC
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+31,15,C=CCNCCOCP(=O)(O)O
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+33,2,Cc1c(OC2CCCC3(CCCCC3)C2)nc(OC2CCCC3(CCCCC3)C2)c(OC2CCCC3(CCCCC3)C2)c1OC1CCCC2(CCCCC2)C1
+33,3,Cc1c(OC2CCCC3(CCCCC3)C2)nc(OC2CCCC3(CCCCC3)C2)c(OC2CCCC3(CCCCC3)C2)c1OC1CCCC2(CCCCC2)C1
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+34,18,CS(=O)(=O)CCC(=O)NCCSC1CCCC1
+34,19,CS(=O)(=O)CCC(=O)NCCSC1CCCC1
+34,20,CS(=O)(=O)CCC(=O)NCCSC1CCCC1
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+35,1,O=S(=O)(c1ccccc1)c1ccc(CCN2CCN(c3ccccc3)CC2)cc1
+35,2,O=S(=O)(c1ccccc1)c1ccc(CCN2CCN(c3ccccc3)CC2)cc1
+35,3,O=S(=O)(c1ccccc1)c1ccc(CCN2CCN(c3cccc(Cl)c3)CC2)cc1
+35,4,O=S(=O)(c1ccccc1)c1ccc(CCN2CCN(c3ccccc3Cl)CC2)cc1
+35,5,O=C(Cc1cccc(S(=O)(=O)NCc2ccccc2Cl)c1)Nc1cccnc1
+35,6,O=C(Cc1cccc(S(=O)(=O)NCc2ccccc2Cl)c1)Nc1cccnc1
+35,7,O=C(CCc1ccccc1N1CCN(c2ccccn2)CC1)NCc1ccccc1
+35,8,O=C(CCc1ccccc1Sc1nc2ccccc2s1)Nc1ccncc1
+35,9,O=C(CCc1ccccc1Sc1nc2ccccc2s1)Nc1ccncc1
+35,10,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1)N1CCOCC1
+35,11,O=C(CCc1ccccc1S(=O)(=O)NCc1ccccc1)N1CCOCC1
+35,12,O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1ccccc1
+35,13,O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1ccccc1
+35,14,O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1ccccc1
+35,15,O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCCc1ccccc1
+35,16,O=C(CCCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Br
+35,17,O=C(CCCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Br
+35,18,O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCCc1ccccc1Cl
+35,19,O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCCc1ccccc1Cl
+35,20,O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCCc1ccccc1Cl
+36,0,Fc1ccc(Cl)cc1Cl
+36,1,Fc1ccc(-c2cccnc2)cc1
+36,2,Fc1ccc(-c2cccnc2)cc1
+36,3,Fc1ccc(-c2cccnc2)cc1
+36,4,Fc1ccc(-c2cccnc2)cc1
+36,5,Fc1ccc(-c2cccnc2)cc1
+36,6,Fc1ccc(CCl)cc1
+36,7,Fc1ccc(CCl)cc1
+36,8,Fc1ccc(CCl)cc1
+36,9,Fc1ccc(CCl)cc1
+36,10,Fc1ccc(CCl)cc1
+36,11,Fc1ccc(CCl)cc1
+36,12,Fc1ccc(Cc2ccncc2)cc1
+36,13,Fc1ccc(Cc2ccncc2)cc1
+36,14,Fc1ccc(CCCl)cc1
+36,15,Fc1ccc(CCCl)cc1
+36,16,Fc1ccc(CCCl)cc1
+36,17,Fc1ccc(CCCl)cc1
+36,18,Fc1ccc(CCCl)cc1
+36,19,Fc1ccc(CCOc2ccccc2F)cc1
+36,20,NCCc1ccccc1Cl
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+37,1,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+37,2,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+37,3,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+37,4,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,5,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,6,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,7,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,8,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,9,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,10,O=C(Cc1ccc(Cl)cc1)c1c[nH]cn1
+37,11,O=C(Cc1ccccc1)N1CCN(c2ccccn2)CC1
+37,12,O=C(Cc1ccccc1)N1CCN(c2ccccn2)CC1
+37,13,O=C(Cc1ccccc1)N1CCN(c2ccccn2)CC1
+37,14,O=C(Cc1ccccc1)Nc1cccnc1
+37,15,O=C(Cc1ccccc1)Nc1cccnc1
+37,16,O=C(Cc1ccccc1)Nc1cccnc1
+37,17,O=C(Cc1ccccc1)Nc1cccnc1
+37,18,O=C(Cc1ccccc1)Nc1c(Cl)nc(Cl)c(Cl)c1C(F)(F)F
+37,19,COc1c(C)c(C)c(C(C)=O)c(C)c1C
+37,20,COc1c(C)c(C)c(C(C)=O)c(C)c1C
+38,0,O=C(CSc1ccccn1)NCc1ccccc1
+38,1,O=C(CSc1ccccn1)NCc1ccccc1
+38,2,O=C(CSc1ccccn1)NCc1ccccc1
+38,3,O=C(CSc1ccccn1)NCc1ccccc1
+38,4,O=C(CSCc1ccccc1)Nc1ccccn1
+38,5,O=C(CSCc1ccccc1)Nc1ccccn1
+38,6,O=C(CSCc1ccccc1)Nc1ccccn1
+38,7,O=C(CSCc1ccccc1)Nc1ccccn1
+38,8,COCC(=O)NCc1ccccn1
+38,9,COCC(=O)NCc1ccccn1
+38,10,COCC(=O)NCCSc1ccccc1
+38,11,COCC(=O)NCCSc1ccccc1
+38,12,COCC(=O)NCCSc1ccccc1
+38,13,COCC(=O)NCCSc1ccccc1
+38,14,COCC(=O)NCCSc1ccccc1
+38,15,COCC(=O)NCCSc1ccccc1
+38,16,COCC(=O)NCCSc1ccccc1
+38,17,COCC(=O)NCCSc1ccccc1
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+38,19,COCCCN=C(S)NCc1ccccc1
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+39,0,Oc1ccc(CN(c2ccc(Cl)cc2)c2cccnc2)cc1
+39,1,Oc1ccc(CN(c2ccc(Cl)cc2)c2cccnc2)cc1
+39,2,Oc1ccc(CN(c2ccc(Cl)cc2)c2cccnc2)cc1
+39,3,Oc1ccc(CN(c2ccc(Cl)cc2)c2cccnc2)cc1
+39,4,Oc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1
+39,5,Oc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1
+39,6,COc1ccc(CNC(C)=O)cc1
+39,7,Clc1ccc(CNc2ccc(Cl)cc2)cc1
+39,8,Oc1ccc(CNc2ccc(Cl)cc2)cc1
+39,9,C=CCNC1(c2ccc(O)cc2)CC1
+39,10,C=CCNC1(c2ccc(O)cc2)CC1
+39,11,C=CCNC1(c2ccc(O)cc2)CC1
+39,12,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,13,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,14,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,15,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,16,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,17,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,18,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,19,C=CCNC(c1ccc(O)cc1)c1ccc(F)cc1
+39,20,C=CCNC(c1ccc(O)cc1)C(F)(F)F
+40,0,Clc1ccc(N=Cc2ccccc2)cc1
+40,1,Clc1ccc(N=Cc2ccccc2)cc1
+40,2,Clc1cccc(N=Cc2ccccc2)c1Cl
+40,3,Clc1cccc(N=Cc2ccccc2)c1Cl
+40,4,Clc1cccc(OCc2ccccc2)c1Cl
+40,5,CCOC(=O)Cn1cnc2ccccc21
+40,6,CCOC(=O)Cn1cnc2ccccc21
+40,7,CCOC(=O)Cn1cnc2ccccc21
+40,8,CCOC(=O)Cn1cnc2ccccc21
+40,9,CCOC(=O)Cn1cnc2ccccc21
+40,10,CCOC(=O)Cn1cnc2ccccc21
+40,11,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(O)cc1
+40,12,CCCCN=C(S)NN
+40,13,CCCCN=C(S)NN
+40,14,CCCCN=C(S)NN
+40,15,CCCCN=C(S)NN
+40,16,CCCCN=C(S)NN
+40,17,CCCCN=C(S)NN=Cc1ccccc1
+40,18,CCCCN=C(S)NN=Cc1ccccc1
+40,19,CCCCN=C(S)NN=Cc1ccccc1
+40,20,CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccccc1
+41,0,O=[N+]([O-])c1cccc(Cl)c1Cc1cccnc1
+41,1,O=[N+]([O-])c1cccc(Cl)c1Cc1cccnc1
+41,2,O=[N+]([O-])c1cccc(Cl)c1Cc1cccnc1
+41,3,O=C(O)Cc1c([N+](=O)[O-])ccc(Cl)c1Cl
+41,4,O=C(O)Cc1c(Cl)c(Cl)cc(Cl)c1[N+](=O)[O-]
+41,5,O=C(O)Cc1c(Cl)c(Cl)cc(Cl)c1[N+](=O)[O-]
+41,6,O=C(O)Cc1c(Cl)cc([N+](=O)[O-])cc1Cl
+41,7,O=C(O)Cc1c(Cl)cc([N+](=O)[O-])cc1Cl
+41,8,CN(Cc1ccon1)CC(c1ccccc1)c1ccccn1
+41,9,CN(Cc1ccon1)CC(c1ccccc1)c1ccccn1
+41,10,CN(Cc1ccon1)CC(C)(C)c1ccccc1
+41,11,CC1CC2CC(C)(C)CCC2(C(=O)O)C2=C3C(O)C(C)(C)C(O)CC3(C)CCC21
+41,12,CC1CC2CC(C)(C)CCC2(C(=O)O)C2=CC3(C)CCC(O)CC3CC21
+41,13,CC1CC2CC(C)(C)CCC2(C(=O)O)C2=CC3(C)CCC(O)CC3CC21
+41,14,CC1CC2CC(C)(C)CCC2(C(=O)O)C2=CC3(C)CCC(O)C(C)(C)C3CC21
+41,15,CC1CC2CC(C)(C)CCC2(C(=O)O)C2=CC3(C)CCC(O)C(C)(C)C3CC21
+41,16,CC1CC(C)C2(C)CCCC23C1CCC1(C)C3CC=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C
+41,17,CC1CC(C)C2(C)CCCC23C1CCC1(C)C3CC=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C
+41,18,CC1C(C)C(O)C2C(CCC3(C)C2CC=C2C4C(CC(=O)O)C(C)(C)CCC4(C(=O)O)CCC23C)C1C
+41,19,CC(C)=C1CC2C(C)(CCCC2(C)C(=O)O)CC1CC(=O)O
+41,20,CC(C)=C1CC2C(C)(CCCC2(C)C(=O)O)CC1CC(=O)O
+42,0,CS(=O)(=O)c1ccc(Cl)nc1
+42,1,CS(=O)(=O)c1ccc(Cl)nc1
+42,2,CS(=O)(=O)c1ccc(Cl)nc1
+42,3,CSC(=Nc1ccc(Cl)nc1)c1ccccc1
+42,4,O=[N+]([O-])c1cccnc1OCc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cccnc1OCc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1OCc1ccc(Cl)cc1
+42,7,O=[N+]([O-])c1cccnc1OCc1ccc(Cl)cc1
+42,8,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,10,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,13,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,14,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,15,O=C(NN=Cc1ccco1)c1cccnc1
+42,16,O=C(NN=Cc1ccco1)c1cccnc1
+42,17,CN(CCOc1ccc(Cl)cc1)CC(F)(F)F
+42,18,CN(CCOC(c1ccccc1)c1ccc(Cl)cc1)c1ccncc1
+42,19,CNC(=S)NCc1ccco1
+42,20,CNC(=S)NCc1ccco1
+43,0,O=C(Nc1ccccc1)c1cccnc1
+43,1,O=C(Nc1ccccc1)c1cccnc1
+43,2,O=C(Nc1ccccc1)c1cccnc1
+43,3,O=C(Nc1ccccc1)c1cccnc1
+43,4,O=C(Nc1ccccc1)c1cccnc1
+43,5,O=C(Nc1ccccc1)c1cccnc1
+43,6,O=C(Nc1ccccc1)c1cccnc1
+43,7,O=C(Nc1ccccc1)c1cccnc1
+43,8,O=C(Nc1ccccc1)c1cccnc1
+43,9,O=C(Nc1ccccc1)c1cccnc1
+43,10,O=C(NCc1ccccc1)c1cccnc1
+43,11,O=C(NCc1ccccc1)c1cccnc1
+43,12,O=C(NCc1ccccc1)c1cccnc1
+43,13,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,14,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,15,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,16,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,17,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,18,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,19,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+43,20,O=C(NCc1ccccc1)N(c1ccccc1)c1ccccc1
+44,0,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,1,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,2,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,3,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,4,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,5,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,6,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,7,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,8,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,9,O=C(NCCc1ccccc1)c1ccccc1
+44,10,O=C(NCCc1ccccc1)c1ccccc1
+44,11,O=C(NCCc1ccccc1)c1ccccc1
+44,12,O=C(NCCc1ccccc1)c1ccccc1
+44,13,O=C(NCCc1ccccc1)c1ccccc1
+44,14,O=C(NCCc1ccccc1)c1ccccc1
+44,15,O=C(NCCc1ccccc1)c1ccccc1
+44,16,O=C(NCCc1ccccc1)c1ccccc1
+44,17,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,18,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,19,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,20,O=C(NCCCc1ccccc1)Oc1ccccc1
+45,0,O=C(CCc1ccn(-c2ccccc2)n1)Nc1cccnc1
+45,1,O=C(CCc1ccco1)NC1CCN(c2ccncc2)CC1
+45,2,O=C(CCc1ccco1)NC1CCN(c2ccncc2)CC1
+45,3,O=C(CCc1ccco1)NC1CCN(c2ccncc2)CC1
+45,4,O=C(CCc1ccco1)NC1CCN(Cc2ccccc2)CC1
+45,5,O=C(CCc1ccco1)NC1CCN(Cc2ccccc2)CC1
+45,6,O=C(CCc1ccco1)NC1CCN(Cc2ccccc2)CC1
+45,7,O=C(CCc1ccco1)NC1CCN(Cc2ccccc2)CC1
+45,8,O=C(CCc1ccccc1)NCCn1cccn1
+45,9,O=C(CCc1ccccc1)NCCn1cccn1
+45,10,O=C(CCc1ccccc1)NCCn1cccn1
+45,11,O=C(CCCOc1ccccc1)Nc1cccnc1N1CCCCC1
+45,12,O=C(CCCOc1ccccc1)Nc1cccnc1N1CCCCC1
+45,13,O=C(CCCOc1ccccc1)Nc1cccnc1N1CCCCC1
+45,14,O=C(CCCOc1ccccc1)NCCn1cccn1
+45,15,O=C(CCCOc1ccccc1)NCCn1cccn1
+45,16,O=C(CCCOc1ccccc1)NCCn1cccn1
+45,17,O=C(CCCOc1ccccc1)NCCn1cccn1
+45,18,O=C(CCCO)NCCn1cccn1
+45,19,O=C(CCCO)NCCn1cccn1
+45,20,CC(C)(CCCO)NCC(O)COc1c(N)cc(C#N)cc1C1CCCCC1
+46,0,CC(C)C(c1ccc(Cl)cc1)n1ccnc1
+46,1,CC(C)C(c1ccc(Cl)cc1)n1ccnc1
+46,2,CC(C)C(c1ccc(Cl)cc1)n1ccnc1
+46,3,CC(C)C(Nc1ccc(C(F)(F)F)cn1)c1ccccc1
+46,4,CC(C)C(NC(=O)c1ccccn1)c1ccccc1
+46,5,CC(C)C(NC(=O)c1ccccn1)c1ccccc1
+46,6,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,7,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,8,CC(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1
+46,9,CC(C)c1ccc(NC(=O)c2ccccn2)cc1
+46,10,CC(C)c1ccc(NC(=O)CSc2ccccn2)cc1
+46,11,CC(C)c1ccc(NC(=O)CSc2ccccn2)cc1
+46,12,CC(C)c1ccc(NC(=O)CSc2ccccn2)cc1
+46,13,CC(C)CC(NS(=O)(=O)c1ccccc1Cl)C(=O)O
+46,14,CC(C)CC(NS(=O)(=O)c1ccccc1Cl)C(=O)O
+46,15,CC(C)CC(NS(=O)(=O)c1ccccc1F)C(=O)O
+46,16,CCC(C)C(NC(=O)c1ccccc1F)C(=O)O
+46,17,CCC(C)C(NC(=O)c1ccccc1F)C(=O)O
+46,18,CCC(C)C(NC(=O)CS)C(=O)O
+46,19,CCC(C)C(NC(=O)CS)C(=O)O
+46,20,CCC(C)CNC(=O)c1c(S(N)(=O)=O)c(OC)c2ccccc2c1OC
+47,0,O=P(O)(O)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
+47,1,O=P(O)(O)C(Cc1ccc(Cl)cc1)c1ccccc1Cl
+47,2,O=P(O)(O)C(Cc1cccc(Cl)c1)c1cc(Cl)c(Cl)c(Cl)c1
+47,3,O=P(O)(O)C(Cc1cccc(Cl)c1)c1ccccc1Cl
+47,4,CN(C)C(CCc1ccccc1)C(F)(F)F
+47,5,CN(C)C(CCc1ccccc1)C(F)(F)F
+47,6,CN(C)C(CCc1ccccc1)C(F)(F)F
+47,7,CN(C)CC(Cc1ccccc1)(C(F)(F)F)S(C)(=O)=O
+47,8,CN(C)CC(C)(C)Cc1ccccc1S(N)(=O)=O
+47,9,CN(C)CC(C)(C)Cc1ccccc1S(N)(=O)=O
+47,10,CN(C)CC(C)(C)Cc1ccccc1S(N)(=O)=O
+47,11,CN(C)CC(C)(C)CC(S)=NCc1ccccc1F
+47,12,CN(CCCC(C)(C)C)C(=O)c1ccccc1F
+47,13,CN(CCCC(C)(C)C)C(=O)c1ccccc1F
+47,14,CN(CCCC(C)(C)C)Cc1c(S(C)(=O)=O)ccc(F)c1Cl
+47,15,CN(CCCC(C)(C)C)Cc1c(S(C)(=O)=O)ccc(F)c1Cl
+47,16,CN(CCCC(C)(C)C)Cc1c(S(C)(=O)=O)ccc(F)c1Cl
+47,17,CN(CCCCC(C)(C)O)C(=O)c1ccccc1F
+47,18,CN(CCCCC(C)(C)O)C(=O)c1ccccc1F
+47,19,CN(CCCCC(C)(C)O)C(=O)c1ccccc1F
+47,20,CN(CCCCC(C)(C)O)C(=O)c1ccccc1F
+48,0,OC(Cc1ccccc1)C(Cl)Cl
+48,1,OC(Cc1ccccc1)C(Cl)Cl
+48,2,OC(Cc1ccccc1)C(Cl)Cl
+48,3,OC(Cc1ccccc1)C(Cl)Cl
+48,4,OCCC(c1ccccc1)c1ccccc1
+48,5,OCCC(c1ccccc1)c1ccccc1
+48,6,OCCC(c1ccccc1)c1ccccc1
+48,7,OCCC(c1ccccc1)c1ccccc1
+48,8,OCCC(c1ccccc1)c1ccccc1
+48,9,OCCC(c1ccccc1)c1ccccc1
+48,10,OCCC(c1ccccc1)c1ccccc1
+48,11,OCCC(c1ccccc1)c1ccccc1
+48,12,OCCCC(F)(F)F
+48,13,OCCCC(F)(F)F
+48,14,OCCCC(F)(F)F
+48,15,OCCCC(F)c1ccccc1
+48,16,OCCCC(F)c1ccccc1
+48,17,O=P(O)(O)C(CCCO)c1ccccc1
+48,18,O=P(O)(O)C(CCCO)c1ccccc1
+48,19,C=CCCC(C)(C)O
+48,20,C=CCCC(C)(C)O
+49,0,CN(C)C=NCc1ccc(CNc2ccnc(-c3ccc(Cl)cc3)n2)cc1
+49,1,CN(C)C=NCCCNc1nc(-c2ccc(Cl)cc2)cs1
+49,2,CN(C)C=NCCCNc1nc(-c2ccc(Cl)cc2)cs1
+49,3,CN(C)C=NCCCNc1nc(-c2ccc(Cl)cc2)cs1
+49,4,CN(C)C=NCCCNc1nc(-c2ccc(Cl)cc2)cs1
+49,5,CN(C)C=NCCCNc1nc(-c2ccc(Cl)cc2)cs1
+49,6,CN(C)C=NCCCNc1c2ccc(Cl)cc2nc2ccc(OCc3ccccc3)cc12
+49,7,CN(C)C=NCCCNc1c2ccc(Cl)cc2nc2ccc(OCc3ccccc3)cc12
+49,8,CN(C)C=NCCCNc1c2ccc(Cl)cc2nc2ccc(OCc3ccccc3)cc12
+49,9,CN(C)CCN(C)CCOc1ccc(C=Cc2ccc(-c3ccc(Cl)cc3)cc2)cc1
+49,10,CN(C)CCN(C)CCOc1ccc(C=Cc2ccc(-c3ccc(Cl)cc3)cc2)cc1
+49,11,CN(C)CCN(C)CCOc1ccc(C=Cc2ccc(-c3ccc(Cl)cc3)cc2)cc1
+49,12,CN(C)CCN(C)CCOc1ccc(C=Cc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,13,CN(C)CCN(C)CCOc1ccc(C=Cc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2)cc1
+49,14,CN(C)CCN=c1c(O)c(O)c1=NCCCCCCNC(=N)N
+49,15,COC(=O)C(NCCCN=Cc1ccc(O)cc1O)c1nc(-c2ccc(OC)cc2)cs1
+49,16,COC(=O)C(NCCCN=Cc1ccc(O)cc1O)c1nc(-c2ccc(OC)cc2)cs1
+49,17,CC(N)C(=O)NCCCNCc1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
+49,18,CC(N)C(=O)NCCCNCc1ccc(OCCCCCCCCCCCN)cc1O
+49,19,CC(N)(CCCOc1ccc(Nc2nc(NCCc3ccccc3)nc(Nc3ccc(C#N)cc3)n2)cc1)C(=O)O
+49,20,COc1cc(C=NNC(=O)c2ccccc2O)ccc1OCC=CCNCCCC(C)(N)C(=O)O
+50,0,O=C(Nc1cccnc1)c1cccnc1
+50,1,O=C(Nc1cccnc1)c1cccnc1
+50,2,O=C(Nc1cccnc1)c1cccnc1
+50,3,O=C(Nc1cccnc1)c1cccnc1
+50,4,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,5,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,6,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,7,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,8,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,9,O=C(Nc1cccnc1)C(Cl)(Cl)Cl
+50,10,O=C(NCc1ccncc1)C(Cl)(Cl)Cl
+50,11,CNCC(O)C(N)=O
+50,12,CNCC(O)C(N)=O
+50,13,CNCC(O)C(N)=O
+50,14,CNCC(O)C(N)=O
+50,15,CNCC(O)C(N)=O
+50,16,CNCCNC(C)=O
+50,17,CNCCNC(C)=O
+50,18,CNCCNC(C)=O
+50,19,CNCCNC(C)=O
+50,20,CNCCNC(C)=O
+51,0,NC(CNC(c1ccccc1)c1ccccn1)C(=O)O
+51,1,NC(CNC(c1ccccc1)c1ccccn1)C(=O)O
+51,2,NC(CNC(=O)c1ccccn1)C(=O)O
+51,3,NC(CNC(=O)c1ccccn1)C(=O)O
+51,4,NCC(CN)C(F)(F)F
+51,5,NCC(CN)C(F)(F)F
+51,6,NCC(CN)C(O)c1ccccc1
+51,7,NCC(CN)C(O)c1ccccc1
+51,8,NCC(CN)C(O)c1ccccc1
+51,9,NCC(CN)C(O)C(F)(F)F
+51,10,NCC(CN)C(O)C(F)(F)F
+51,11,NCCC(N)C(=O)O
+51,12,NCCC(N)C(=O)O
+51,13,CC(C)N=C(S)NCCCN
+51,14,CC(C)N=C(S)NCCCN
+51,15,CC(C)N=C(S)NCCCN
+51,16,CC(C)N=C(S)NCCCN
+51,17,NCCCNC(=O)C(N)CO
+51,18,NCCCNC(=O)C(N)CO
+51,19,NCCCNC(=O)C(N)CO
+51,20,NCCCNC(=O)C(N)CO
+52,0,O=C(CCc1ccccc1Cl)NCc1ccccc1
+52,1,O=C(CCc1ccccc1Cl)NCc1ccccc1
+52,2,O=C(CCc1ccccc1Cl)NCc1ccccc1
+52,3,O=C(CCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1ccccc1
+52,4,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,5,O=C(CCCc1ccccc1[N+](=O)[O-])Nc1ccncc1
+52,6,O=C(CCCc1ccccc1F)Nc1c(Cl)cccc1S(=O)(=O)N1CCCCC1
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+52,8,O=C(CCCc1ccccc1F)Nc1c(Cl)cccc1S(=O)(=O)N1CCCCC1
+52,9,O=C(CCCc1ccccc1F)Nc1c(Cl)cccc1S(=O)(=O)N1CCCCC1
+52,10,O=C(CCCc1ccccc1F)Nc1c(Cl)cccc1S(=O)(=O)N1CCCCC1
+52,11,O=C(CCCCc1ccccc1)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,12,O=C(CCCCc1ccccc1)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,13,O=C(CCCCc1ccccc1)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,14,O=C1CC(=O)CN(CCCCCC(=O)Nc2ccccc2[N+](=O)[O-])C1
+52,15,COCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,16,CCCCCCCCCC(=O)Nc1ccccc1S(N)(=O)=O
+52,17,CCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,18,CCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,19,CCCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,20,CCCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
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+55,14,CCOC(=O)c1c(-c2nnn[nH]2)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
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+57,6,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
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+57,16,O=S(=O)(CCc1ccccc1)c1cccc(Cl)c1
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+57,19,O=C(CCc1ccccc1)Nc1ccccn1
+57,20,O=C(CCc1ccccc1)Nc1ccccn1
+58,0,O=S(=O)(NCc1ccccc1)c1ccccc1
+58,1,O=S(=O)(NCc1ccccc1)c1ccccc1
+58,2,O=S(=O)(NCc1ccccc1)c1ccccc1
+58,3,O=S(=O)(NCc1ccccc1)c1ccccc1
+58,4,O=C(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,5,O=C(NCCc1ccccc1)Oc1ccccc1
+58,6,O=C(NCCc1ccccc1)Oc1ccccc1
+58,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+58,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+59,4,O=C(Nc1ccc(Cl)cc1)c1ccccn1
+59,5,O=C(Nc1ccc(Cl)cc1)c1ccccn1
+59,6,O=C(Nc1ccc(Cl)cc1)c1ccccn1
+59,7,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,8,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,9,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,10,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,11,O=C(Nc1ccc(Cl)cc1)c1cccnc1
+59,12,O=C(Nc1ccccc1Cl)c1cccnc1
+59,13,O=C(Nc1ccccc1Cl)C1(n2ccnc2)CCCCC1
+59,14,O=C(Nc1ccccc1Cl)C1(n2ccnc2)CCCCC1
+59,15,O=C(Nc1ccccc1Cl)C1(n2ccnc2)CCCCC1
+59,16,O=C(Nc1ccccc1Cl)C1(n2ccnc2)CCCCC1
+59,17,O=C(Nc1ccccc1Cl)C(Nc1ccccc1)c1cccnc1
+59,18,COc1ccccc1NC(=S)Nc1ccccc1
+59,19,COc1ccccc1NC(=S)Nc1ccccc1
+59,20,COc1ccccc1NC(=S)Nc1ccccc1
+60,0,O=C(CCCCCN(c1ccccc1)c1ccccn1)Sc1ccccc1
+60,1,O=C(CCCCCN(CCCl)c1ccccc1)n1ccnc1
+60,2,O=C(CCCCCN=C(S)c1ccccn1)NO
+60,3,O=C(CCCCCN=C(S)c1ccccn1)NO
+60,4,O=C(CCCCCN=C(S)c1ccccn1)NO
+60,5,O=C(CCCCCN=C(S)c1ccccn1)NO
+60,6,O=C(CCCCCCOc1ccc(Cl)cc1)Nc1ccccc1
+60,7,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
+60,8,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
+60,9,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
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+60,16,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,17,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,18,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,19,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,20,O=C(CCCCCCC(=O)Nc1ccccc1Cl)NO
+61,0,O=C(Nc1ccc(Cc2ccnc3[nH]ccc23)cc1)c1ccc(F)cc1
+61,1,O=C(Nc1ccc(Cc2ccnc3[nH]ccc23)cc1)c1ccc(F)cc1Cl
+61,2,O=C(NCc1ccc(C(=O)Nc2ccc(Br)cn2)cc1)c1ccncc1
+61,3,O=C(NCc1ccc(C(=O)Nc2ccc(Br)cn2)cc1)c1ccncc1
+61,4,O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccnc(F)c1
+61,5,O=C(NCCc1c[nH]c2ccc(O)cc12)c1c(F)cncc1F
+61,6,O=C(NCCc1c[nH]c2ccc(O)cc12)c1c(F)cncc1F
+61,7,O=C(NCCc1c[nH]c2ccc(O)cc12)c1c(F)cncc1F
+61,8,O=C(NCCc1c[nH]c2ccc(F)cc12)C(=O)Nc1cccc(F)c1
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1
+61,10,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1
+61,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(F)c1
+61,13,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1ccccc1F
+61,14,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1ccccc1F
+61,15,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCc1ccco1
+61,16,CNC(=O)CCCOc1ccc2c(c1)C(=O)c1c(OC)cccc1-2
+61,17,CNC(=O)CCCOc1ccc2c(c1)C(=O)c1c(OC)cccc1-2
+61,18,CNC(=O)CCCNS(=O)(=O)c1cccc(C(=O)NC2CC3CCC2C3)c1
+61,19,CNC(=O)CCCNS(=O)(=O)c1cccc(C(=O)NC2CC3CCC2C3)c1
+61,20,CNC(=O)CCCNS(=O)(=O)c1cccc(C(=O)NC2CC3CCC2C3)c1
+62,0,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccnc1
+62,1,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccnc1
+62,2,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1
+62,3,O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1
+62,4,O=C(NCc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccncc1
+62,5,O=C(NCc1ccc(F)cc1)OCc1c[nH]cn1
+62,6,O=C(NCc1ccc(F)cc1)OCc1c[nH]cn1
+62,7,O=C(NCc1ccc(F)cc1)OCc1c[nH]cn1
+62,8,O=C(NCCS(=O)(=O)c1ccccc1)c1cc(-c2ccc(F)cc2)[nH]n1
+62,9,O=C(NCCS(=O)(=O)c1ccccc1)c1cc(-c2ccc(F)cc2)[nH]n1
+62,10,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
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+62,12,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
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+62,14,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
+62,15,O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1
+62,16,O=C(NCCc1ccccc1)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
+62,17,O=C(NCCc1ccccc1)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
+62,18,O=C(COC(=O)NCCc1ccccc1)Nc1cccc(F)c1
+62,19,O=C(COC(=O)NCCc1ccccc1)Nc1cccc(F)c1
+62,20,O=C(COC(=O)NCCc1ccccc1)Nc1cccc(F)c1
+63,0,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,1,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,2,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,3,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,4,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
+63,5,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1
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+63,12,CCCCCCCC(=O)Nc1ccc(Cl)cc1
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+63,19,CCCCCCCCC(=O)Nc1ccc(O)c(O)c1
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+64,8,CCC(C)CCN
+64,9,CCC(C)CCN
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+64,13,CCC(C)(CC)NCc1ccccc1
+64,14,CCC(C)(CC)NCc1ccccc1
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+64,16,CCC(C)(CC)NCc1ccccc1
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+64,18,CCC(C)(CC)NCc1ccccc1
+64,19,CCC(C)(CC)NCc1ccccc1
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+65,6,CCOC(=O)CCC(c1ccccc1)c1ccccc1
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+65,8,CCOC(=O)CCC(c1ccccc1)c1ccccc1
+65,9,CCCCCCC(=O)NCc1ccccc1
+65,10,CCCCCCCC(=O)Nc1ccccc1
+65,11,CCCCCCCC(=O)Nc1ccccc1
+65,12,CCCCCCCC(=O)NCc1ccccc1
+65,13,CCCCCCCC(=O)NCc1ccccc1
+65,14,CCCCCCCC(=O)NCc1ccccc1
+65,15,CCCCCCCCNC(=O)c1ccccc1
+65,16,CCCCCCCCC(=O)Nc1ccccc1
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+66,1,COc1ccc(CN2CCCC2Cn2cncn2)cc1
+66,2,COc1ccc(CN2CCCC2Cn2cncn2)cc1
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+66,4,COc1ccc(CN2CCCC2Cn2cncn2)cc1
+66,5,COc1ccc(CN2CCCC2Cn2cncn2)cc1
+66,6,COc1ccc(CN2CCCC2Cn2cncn2)cc1
+66,7,COc1ccc(CN2CCCC2Cn2cncn2)cc1
+66,8,COc1ccc(CN2CCCC2Cn2cncn2)cc1
+66,9,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,10,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,11,COc1ccc(CNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
+66,12,COc1ccc(CNc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1
+66,13,COc1ccc(CNc2nc(C(C)(C)C)nc3ccccc23)cc1
+66,14,COc1ccc(CNc2nc(C(C)(C)C)nc3ccccc23)cc1
+66,15,COc1ccc(CNc2nc(C(C)(C)C)nc3ccccc23)cc1
+66,16,COc1ccc(CNc2nc(C(C)(C)C)nc3ccccc23)cc1
+66,17,COc1ccc(CNc2nc(C(C)(C)C)nc3c(Br)ccc(O)c23)cc1
+66,18,CCOc1ccc(CNc2nc(C(C)(C)C)nc3ccccc23)cc1OCC
+66,19,CCOc1ccc(CNc2nc(C(C)(C)C)nc3ccccc23)cc1OCC
+66,20,CCOc1ccc(CNc2nc(C(F)(F)F)nc3c(-c4c(OC)cccc4OC)cccc23)cc1OC
+67,0,O=C(O)C(CNc1ccccc1)Oc1cccnc1
+67,1,O=C(O)C(CNc1ccccc1)Oc1cccnc1
+67,2,O=C(O)C1(CNCc2ccco2)CCNCC1
+67,3,O=C(O)C1(CNCc2ccco2)CCNCC1
+67,4,O=C(O)C(CNCc1ccco1)Oc1ccccc1
+67,5,O=C(O)C(CNCc1ccco1)Oc1ccccc1
+67,6,O=C(O)CNCCO
+67,7,O=C(O)CNCCO
+67,8,O=C(O)CNCCO
+67,9,O=C(O)CNCCO
+67,10,O=C(O)CNCCO
+67,11,O=C(O)CNCCO
+67,12,O=C(O)CNCCO
+67,13,O=C(O)CNCCO
+67,14,O=C(O)CNCCO
+67,15,O=C(O)CCNCCO
+67,16,O=C(O)CCNCCO
+67,17,O=C(O)CCNCCO
+67,18,O=C(O)CCNCCO
+67,19,O=C(O)CCNCCO
+67,20,O=C(O)CCNCCO
+68,0,CC(C)c1csc(CNc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)n1
+68,1,CC(C)c1csc(CNc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)n1
+68,2,CC(C)c1csc(CNc2nc3cc(Cl)ccc3n2Cc2ccc(Cl)c(Cl)c2)n1
+68,3,CC(C)c1nc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccc(Cl)c(Cl)c2)cs1
+68,4,CCC(CC)C(=O)NC1CCN(Cc2ccc(Cn3ccnc3Cl)cc2)CC1
+68,5,CCC(CC)C(=O)NC1CCN(Cc2ccc(Cn3c(C)nc4ccncc43)cc2)CC1
+68,6,CCC(CC)C(=O)NC1CCN(Cc2ccc(Cn3c(C)nc4ccncc43)cc2)CC1
+68,7,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNC(=O)c1cccc(Cl)c1
+68,8,CCC(CC)C(=O)NC1CCN(CCCNC(=O)c2cccc(Cl)c2Cl)CC1
+68,9,CCC(CC)C(=O)NC1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1C(=O)O
+68,10,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNC(=O)c1cccc(Cl)c1Cl
+68,11,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNC(=O)c1cccc(Cl)c1Cl
+68,12,CCC(CC)C(=O)Nc1nc2ccccc2n1CCCOc1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1
+68,13,CCC(CC)C(=O)Nc1nc2ccccc2n1CCCOc1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1
+68,14,CCC(CC)C(=O)Nc1nc2ccccc2n1CCCOc1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1
+68,15,CCC(CC)C(=O)Nc1nc2ccccc2n1CCCOc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1
+68,16,CCC(CC)CN1CCN(CCCNC(=O)c2cccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c2)CC1
+68,17,CCC(CC)CN1CCN(CCCNC(=O)c2cccc(OCC(=O)Nc3cccc(Cl)c3)c2)CC1
+68,18,CCC(CC)CNC(=O)CSc1cn(CCCCNC(=O)c2cccc(Cl)c2)c2ccccc12
+68,19,CCC(CC)CNC(=O)CSc1cn(CCCCNC(=O)c2c(Cl)cccc2Cl)c2ccccc12
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+69,0,OC1(CNc2nc3ccc(Cl)cc3s2)CCCNC1
+69,1,COC(=O)c1ccc(Nc2nc3ccccc3s2)cc1
+69,2,COC(=O)c1ccc(Nc2nc3ccccc3s2)cc1
+69,3,COC(=O)c1cc(Nc2nc3ccccc3s2)ccc1Cl
+69,4,COC(=O)c1cc(Nc2nc3ccccc3s2)ccc1Cl
+69,5,COC(=O)CNc1nc2ccccc2s1
+69,6,COC(=O)CNc1nc2ccccc2s1
+69,7,COC(=O)CNc1nc2ccccc2s1
+69,8,COC(=O)CNc1nc2ccc(Cl)cc2s1
+69,9,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,10,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,11,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,12,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,13,CC(C)NCCn1nc(-c2ccccc2)oc1=O
+69,14,CC(C)NCCNc1nc2ccccc2s1
+69,15,CCN(CC)CCNc1nc2ccc(Cl)cc2s1
+69,16,CCN(CC)CCNc1nc2ccc(Cl)cc2s1
+69,17,CCN(CC)CCNc1nc2ccc(Br)cc2s1
+69,18,CCN(CC)CCNc1nc2ccc(Br)cc2s1
+69,19,CCN(CC)CCNC(=S)Nc1nc2ccccc2s1
+69,20,CCN(CC)CCNC(=O)C=Cc1cccc(Cl)c1
+70,0,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,1,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,2,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,3,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,4,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,5,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,6,O=C(Nc1ccc(O)cc1)c1ccccn1
+70,7,O=C(Nc1cccc2ccccc12)C(F)(F)F
+70,8,O=C(NCP(=O)(O)O)c1ccccc1
+70,9,O=C(NCP(=O)(O)O)c1ccccc1
+70,10,O=C(NCP(=O)(O)O)c1ccccc1
+70,11,O=C(NCP(=O)(O)O)c1ccccc1
+70,12,O=C(NCCO)P(=O)(O)O
+70,13,O=C(NCCO)P(=O)(O)O
+70,14,CNC(=O)OCP(=O)(O)O
+70,15,CNC(=O)COc1ccc(O)cc1
+70,16,CNCC(O)P(=O)(O)O
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+70,18,CNCCOP(=O)(O)O
+70,19,CNCCOP(=O)(O)O
+70,20,CNCCOP(=O)(O)O
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+71,1,CN1CCN(c2ccccc2)CC1
+71,2,CN1CCN(c2ccccc2)CC1
+71,3,CN1CCN(Cc2ccccc2)CC1
+71,4,CN1CCN(Cc2ccccc2)CC1
+71,5,CN1CCN(Cc2ccccc2)CC1
+71,6,CN1CCN(Cc2ccccc2)CC1
+71,7,CN1CCN(Cc2ccccc2)CC1
+71,8,CN1CCN(Cc2ccccc2)CC1
+71,9,CN1CCN(Cc2ccccc2)CC1
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+71,11,CN1CCN(Cc2ccccc2)CC1
+71,12,CN1CCN(Cc2ccccc2)CC1
+71,13,CN1CCN(Cc2ccccc2)CC1
+71,14,CN1CCN(Cc2ccccc2)CC1
+71,15,CN=Cc1ccc(Cl)cc1
+71,16,CN=Cc1ccc(Cl)cc1
+71,17,CN=Cc1ccc(Cl)cc1
+71,18,CN=Cc1ccc(Cl)cc1
+71,19,CC(N)(Cc1ccccc1)c1ccccc1
+71,20,CC=NCc1ccccc1
+72,0,O=C(O)c1ccccn1
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+72,2,O=C(O)c1cccc(Cl)c1
+72,3,O=C(O)c1cccc(Cl)c1
+72,4,O=C(O)c1ccccc1Cl
+72,5,O=C(c1ccccc1Cl)N1CCCCC1
+72,6,O=C(c1ccccc1Cl)N1CCCCC1
+72,7,O=C(c1ccccc1Cl)N1CCCCC1
+72,8,O=C(c1ccccc1Cl)N1CCCCC1
+72,9,O=C(COc1ccccc1)N1CCOCC1
+72,10,O=C(COc1ccccc1)N1CCOCC1
+72,11,O=C(COc1ccccc1)N1CCOCC1
+72,12,O=C(COc1ccccc1)N1CCOCC1
+72,13,O=C(COc1ccccc1)N1CCOCC1
+72,14,O=C(COc1ccccc1)N1CCOCC1
+72,15,O=C(COc1ccccc1)N1CCOCC1
+72,16,O=C(COc1ccccc1)N1CCOCC1
+72,17,C=CCOC(=O)c1ccccc1
+72,18,C=CCOC(=O)c1ccccc1
+72,19,C=CCOC(=O)c1ccccc1
+72,20,C=CCOC(=O)c1ccccc1
+73,0,S=C(NCc1cccnc1)Nc1ccccn1
+73,1,S=C(NCc1cccnc1)Nc1ccccn1
+73,2,S=C(NCc1cccnc1)Nc1ccccn1
+73,3,S=C(NCc1cccnc1)Nc1ccccn1
+73,4,S=C(NCc1cccnc1)Nc1ccccn1
+73,5,S=C(NCc1cccnc1)NC1CCCCC1
+73,6,FC(F)(F)CNC(=S)Nc1cccnc1
+73,7,CC(C)NCC(O)c1cccnc1
+73,8,CC(C)NCC(O)c1cccnc1
+73,9,CC(C)NCC(O)c1cccnc1
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+73,20,CCCN(CCC)C(N)=NC(C)C
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+74,1,CS(=O)(=O)c1cccc(Nc2ccccn2)c1
+74,2,CS(=O)(=O)c1cccc(NCc2ccccn2)c1
+74,3,CS(=O)(=O)Nc1ccc(-c2ccccc2)cn1
+74,4,O=C(NN=Cc1ccccn1)c1ccccc1
+74,5,O=C(NN=Cc1ccccn1)c1ccccc1
+74,6,O=C(NN=Cc1ccccn1)c1ccc(Br)cc1
+74,7,O=C(NN=Cc1ccccn1)c1ccc(Br)cc1
+74,8,O=C(NN=Cc1ccccn1)c1ccc(Br)cc1
+74,9,O=C(NN=Cc1ccccn1)c1ccc(Br)cc1
+74,10,O=C(NN=Cc1ccccn1)c1ccccc1Br
+74,11,O=C(NN=Cc1ccccn1)c1ccccc1Br
+74,12,CN(C)CCn1cnc2ccccc21
+74,13,CN(C)CCn1cnc2ccccc21
+74,14,CN(C)CCN1C=NC(c2ccccc2)C1
+74,15,CN(C)CCn1c(-c2ccccc2)nc2ccccc21
+74,16,CNC(=O)C=Cc1nc2ccccc2[nH]1
+74,17,CNC(=O)C=Cc1nc2ccccc2[nH]1
+74,18,CNC(=O)C=Cc1nc2ccccc2[nH]1
+74,19,CNC(=O)C=Cc1nc2ccccc2[nH]1
+74,20,CNC(=O)C=Cc1nc2ccccc2[nH]1
+75,0,O=C(Nc1ccccn1)c1ccccc1Cl
+75,1,O=C(Nc1ccccn1)c1ccccc1Cl
+75,2,O=C(Nc1ccccn1)c1ccccc1Cl
+75,3,O=C(Nc1ccccn1)c1ccccc1Cl
+75,4,O=C(Nc1ccccn1)c1ccccc1F
+75,5,O=C(Nc1ccccn1)c1ccccc1F
+75,6,O=C(Nc1ccccn1)c1ccccc1F
+75,7,O=C(Nc1ccccn1)c1ccccc1F
+75,8,O=C(Nc1ccccn1)c1ccccc1F
+75,9,O=C(Nc1nn[nH]n1)c1ccccc1Cl
+75,10,O=C(Nc1nncs1)c1ccccc1F
+75,11,O=C(Nc1nncs1)c1ccccc1F
+75,12,O=C(Nc1nncs1)c1ccccc1F
+75,13,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,14,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,15,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,16,O=C(NCc1c(F)cccc1F)Nc1ccccn1
+75,17,O=C(NCc1c(F)cccc1F)NC1CCSC1
+75,18,O=C(NCc1c(F)cccc1F)NC1CCSC1
+75,19,CNC(=O)Nc1ccccc1F
+75,20,CNC(=O)NCc1c(F)cccc1F
+76,0,OC(CCc1ccccc1)c1ccccc1
+76,1,OC(CCc1ccccc1)c1ccccc1
+76,2,OC(CCc1ccccc1)c1ccccc1
+76,3,OC(CCc1ccccc1)c1ccccc1
+76,4,OC(CCc1ccccc1)c1ccccc1
+76,5,OC(CCc1ccccc1)c1ccccc1
+76,6,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,7,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,8,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,9,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,10,S=C(NCCCc1ccccc1)Nc1ccccc1
+76,11,C=CC=CCCCC
+76,12,C=CC=CCCCC
+76,13,C=CC=CCCCC
+76,14,C=CC=CCCCC
+76,15,C=CC=CCCCC(C)C
+76,16,C=CC=CCCCC(C)C
+76,17,C=CC=CCCCCC
+76,18,C=CC=CCCCCC
+76,19,C=CC=CCCCCC
+76,20,C=CCNC(=O)CCCC
+77,0,O=C(Cc1ccccc1Cl)Nc1cccnc1
+77,1,O=C(Cc1ccccc1Cl)Nc1cccnc1
+77,2,O=C(Cc1ccccc1Cl)NCc1cccnc1
+77,3,O=C(Cc1ccccc1Cl)NCc1cccnc1
+77,4,O=C(Cc1ccccc1Cl)NCc1cccnc1
+77,5,O=C(CCc1ccccc1Cl)N1CCN(c2ccncc2)CC1
+77,6,O=C(CCc1ccccc1Cl)N1CCN(c2ccncc2)CC1
+77,7,O=C(CCc1ccccc1Cl)N1CCN(c2ccncc2)CC1
+77,8,O=C(CCc1ccccc1Cl)N1CCN(c2ccncc2)CC1
+77,9,O=C(CCc1ccccc1Cl)N1CCN(c2ccncc2)CC1
+77,10,O=C(CCc1ccccc1Cl)NC1CCNCC1
+77,11,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,12,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,13,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,14,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,15,O=C(CCc1ccccc1Cl)NCc1ccco1
+77,16,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,17,O=C(CCCOc1ccccc1Cl)N1CCN(c2ccccc2)CC1
+77,18,O=C(CCCOc1ccccc1Cl)NCc1cccs1
+77,19,O=C(CCCOc1ccccc1Cl)NCc1cccs1
+77,20,O=C(CCCOc1ccccc1Cl)NCc1cccs1
+78,0,O=C(COc1ccc(Cl)cc1)c1cccnc1
+78,1,O=C(COc1ccc(Cl)cc1)c1cccnc1
+78,2,O=C(COc1ccc(Cl)cc1)c1cccnc1
+78,3,O=C(COc1ccc(Cl)cc1)c1cccnc1
+78,4,O=C(COc1ccccc1)Nc1ccccn1
+78,5,O=C(COC(=O)c1ccncc1)c1ccccc1
+78,6,O=C(COC(=O)c1ccncc1)c1ccccc1
+78,7,O=C(COC(=O)c1ccncc1)c1ccccc1
+78,8,O=C(Cc1ccccc1)Nc1cccnc1
+78,9,O=C(CCO)Nc1ccccn1
+78,10,O=C(CCO)Nc1ccccn1
+78,11,O=C(CCO)Nc1ccccn1
+78,12,CC(C)(C)CNC(=O)c1ccncc1
+78,13,CC(C)(C)CNC(=O)c1ccncc1
+78,14,CC(C)(C)CNC(=O)c1ccncc1
+78,15,CC(C)(C)CNC(=O)c1ccncc1
+78,16,CC(C)(C)CNC(=O)c1ccncc1
+78,17,CC(C)(C)CNC(=O)c1ccncc1
+78,18,CC(C)(C)CNC(=O)c1ccco1
+78,19,CC(C)(C)CNC(=O)c1ccco1
+78,20,CC(C)(C)CNC(=O)c1ccco1
+79,0,S=C(SCCc1ccccc1)N1CCOCC1
+79,1,S=C(SCCc1ccccc1)N1CCOCC1
+79,2,S=C(SCCc1ccccc1)N1CCOCC1
+79,3,S=C(SCCc1ccccc1)N1CCOCC1
+79,4,S=C(SCCc1ccccc1)N1CCOCC1
+79,5,S=C(Nc1nccs1)SCCc1ccccc1
+79,6,S=C(Nc1nccs1)SCCc1ccccc1
+79,7,S=C(Nc1nccs1)SCCc1ccccc1
+79,8,COC(=O)CCc1ccccc1
+79,9,COC(=O)C=Cc1ccccc1
+79,10,COC(=O)C=Cc1ccccc1
+79,11,COC(=O)C=CCc1ccccc1
+79,12,COC(=O)CCc1ccccc1
+79,13,CCOC(=O)CCC(=O)c1ccccc1
+79,14,CCOC(=O)CCC(=O)c1ccccc1
+79,15,CCOC(=O)CCC(=O)c1ccccc1
+79,16,CCOC(=O)CCC(=O)c1ccccc1
+79,17,CCOC(=O)CCC(=O)c1ccccc1
+79,18,CCOC(=O)CCC(=O)c1ccccc1
+79,19,CCOC(=O)CCC(=O)c1ccccc1
+79,20,CCOC(=O)CCC1=C(C)OC(=O)C(=O)C1
+80,0,O=S(=O)(c1ccccc1Cl)N1CCCCC1
+80,1,O=C(O)c1ccc(NC(=O)c2ccncc2)cc1
+80,2,O=C(O)c1ccc(NC(=O)c2ccncc2)cc1
+80,3,O=C(O)c1ccc(NC(=O)c2ccncc2)cc1
+80,4,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,5,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,6,O=C(O)c1ccc(NC(=O)c2cccs2)cc1
+80,7,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,8,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,9,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,10,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,11,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,12,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,13,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+80,14,O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
+80,15,O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
+80,16,O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
+80,17,O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
+80,18,O=C(O)C=Cc1c(N2CCCCC2)cccc1[N+](=O)[O-]
+80,19,O=C(O)C=Cc1c(N2CCCCC2)cccc1[N+](=O)[O-]
+80,20,O=C(O)C=Cc1c(N2CCCCC2)cccc1[N+](=O)[O-]
+81,0,COc1cccc(NC(=O)c2ccc(N(C)C)cc2)c1
+81,1,COc1cccc(NC(=O)c2ccc(N(C)C)cc2)c1
+81,2,COc1cccc(NC(=O)c2ccc(N(C)C)cc2)c1
+81,3,COc1cccc(NC(=O)c2ccc(N(C)C)cc2)c1
+81,4,COc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)c1
+81,5,COc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)c1
+81,6,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c1
+81,7,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c1
+81,8,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c1
+81,9,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c1
+81,10,COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
+81,11,COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
+81,12,COCCNc1nc(Nc2ccc(OC)cc2)c2ccccc2n1
+81,13,COCCNC(=O)c1cc(N(C)C)ccc1OC
+81,14,COCCNC(=O)c1cc(N(C)C)cc(N(C)C)c1
+81,15,COCCNC(=O)c1cc(N(C)C)cc(N(C)C)c1
+81,16,COCCNC(=O)c1cc(NC(=O)c2cccc(OC)c2)ccc1OC
+81,17,COCCNC(=O)c1cc(NC(=O)c2cccc(OC)c2)ccc1OC
+81,18,CCOc1ccccc1NC(=O)CN(C)Cc1ccccc1OC
+81,19,CCOc1ccccc1NC(=O)CN(C)Cc1ccccc1OC
+81,20,CCOc1ccccc1NC(=O)CN(C)Cc1ccccc1OC
+82,0,O=C(c1ccccc1)c1ccc(-n2ccnc2)cc1
+82,1,c1ccc(-c2ccc(-n3ccnc3)cc2)nc1
+82,2,c1ccc(-c2ccc(-n3ccnc3)cc2)nc1
+82,3,c1ccc(-c2ccc(-n3ccnc3)cc2)nc1
+82,4,c1ccc(-c2ccc(-n3ccnc3)cc2)nc1
+82,5,c1ccc(C(c2ccccn2)n2ccnc2)cc1
+82,6,c1ccc(-c2ccc(-n3ccnc3)cc2)cc1
+82,7,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,8,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,9,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,10,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,11,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,12,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,13,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,14,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,15,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,16,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+82,17,COc1cccc(C=Cc2ccccc2)c1
+82,18,COc1cccc(C=Cc2ccccc2)c1
+82,19,COc1cccc(C=CC(=N)N)c1
+82,20,C=CCOc1cccc(Cn2ccnc2)c1
+83,0,S=C(c1ccc(Cl)nc1)N1CCOCC1
+83,1,S=C(c1ccc(Cl)nc1)N1CCOCC1
+83,2,S=C(c1cccnc1Cl)N1CCOCC1
+83,3,S=C(Cc1cccnc1Cl)N1CCOCC1
+83,4,S=C(Cc1cccnc1Cl)N1CCOCC1
+83,5,S=C(NCc1cccnc1Cl)Nc1ccccn1
+83,6,S=C(NCc1cccnc1)Nc1ccccn1
+83,7,S=C(NCc1cccnc1)Nc1ccccn1
+83,8,S=C(NCc1cccnc1)Nc1ccccn1
+83,9,S=C(NCc1cccnc1)Nc1ccccn1
+83,10,CC(C)CCn1nnc(-c2ccncc2)n1
+83,11,CC(C)CCn1nnc(C(F)(F)F)n1
+83,12,CC(C)CCn1nnc(C(F)(F)F)n1
+83,13,CC(C)CCn1nnc(C(F)(F)F)n1
+83,14,CC(C)CCn1nnc(C(F)(F)F)n1
+83,15,CCN(CC)CCC(=O)Nc1nn[nH]n1
+83,16,CCN(CC)CCC(=O)Nc1nn[nH]n1
+83,17,CCN(CC)CCC(=O)Nc1nn[nH]n1
+83,18,CCCCN(CCC#N)C(=O)C(F)(F)F
+83,19,CCCCN(CCC#N)C(=O)C(F)(F)F
+83,20,CCCCN(CCC#N)C(=O)c1nn[nH]n1
+84,0,COC(=O)Nc1ccc(C)nc1
+84,1,COC(=O)Nc1cc(C)c(Cl)nc1Cl
+84,2,COC(=O)Nc1cc(C)c(Cl)nc1Cl
+84,3,COC(=O)Nc1cncc(C)c1Cl
+84,4,COC(=O)NCc1ccc(Cl)cc1
+84,5,COC(=O)NCc1ccc(Cl)cc1
+84,6,COC(=O)NCc1ccc(Cl)cc1
+84,7,COC(=O)NCc1ccc(Cl)cc1
+84,8,COC(=O)NCc1ccc(Cl)cc1
+84,9,COC(=O)NCc1ccc(Cl)cc1
+84,10,CCNC(=O)CSc1ccc(Cl)cc1
+84,11,CCNC(=O)CSc1c(Cl)ccc(Cl)c1Cl
+84,12,CCNC(=O)CSc1c(Cl)ccc(Cl)c1Cl
+84,13,CCNC(=O)CSc1c(Cl)ccc(Cl)c1Cl
+84,14,CCNC(=O)CSc1c(Cl)cccc1Cl
+84,15,CCNC(=O)CSc1c(Cl)cccc1Cl
+84,16,CCNC(=O)CSc1c(Cl)cccc1Cl
+84,17,CCNC(=O)CSc1c(Cl)cccc1Cl
+84,18,CCNC(=O)CSCc1ccccc1Cl
+84,19,CCNC(=O)CSCc1ccccc1Cl
+84,20,CCNC(=O)COc1c(C)c(C)c(C)c(C)c1C
+85,0,O=C(c1cc2c(ccc3ccncc32)o1)N1CCCc2ccccc21
+85,1,O=C(c1cc2c(ccc3ccncc32)o1)N1CCCc2ccccc21
+85,2,O=C(c1cc2c(ccc3ccccc32)o1)N1CCc2ncccc2C1
+85,3,O=C(c1ccc(Br)o1)N1CCC2(CCCN2)CC1
+85,4,O=C(c1ccc(Br)o1)N1CCC2(CC1)NCc1ccccc12
+85,5,O=C(c1ccc(Br)o1)N1CCC2(CC1)NCc1ccccc12
+85,6,O=C1NC2(CCN(C(=O)c3ccc(Br)o3)CC2)CC1c1ccccc1
+85,7,O=C(c1ccc(Br)o1)N1C2CCC1CC(c1ccccc1)C2
+85,8,O=C(c1ccc(Br)o1)N1C2CCC1CC(c1ccccc1)C2
+85,9,O=C(c1ccc(Br)o1)N1C2CCC1CC(c1ccccc1)C2
+85,10,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC(OCc2ccccn2)CC1
+85,11,O=C(c1[nH]c2ccc(Br)cc2c1Cl)N1CCC(O)CC1
+85,12,O=C(c1cc2cc(Cl)ccc2o1)N1CC2CC(C1)c1cccc(=O)n1C2
+85,13,O=C(c1cc2cc(Cl)ccc2o1)N1CCC(Oc2ccccn2)CC1
+85,14,COc1cc(-c2coc3c(Cl)cc(Cl)cc23)ccc1OC1CCNCC1
+85,15,COc1cc(-c2coc3c(Cl)cc(Cl)cc23)ccc1OC1CCNCC1
+85,16,COc1cc(-c2coc3c(Cl)cc(Cl)cc23)ccc1OCCN1CCCCC1
+85,17,COc1cc(-c2coc3c(Cl)cc(Cl)cc23)ccc1OCCN1CCCC1
+85,18,COc1cc(-c2coc3c(Cl)cc(Cl)cc23)ccc1OCCN1CCCC1
+85,19,COc1cc(-c2coc3c(Cl)cc(Cl)cc23)ccc1OCCN1CCCC1
+85,20,COc1cc2nc(-c3c[nH]c4cc(Br)ccc34)nc(O)c2cc1OC
+86,0,O=C(c1ccccn1)N1CCc2ccccc2C1
+86,1,O=C(NN1CCc2ccccc2C1)c1ccccn1
+86,2,O=C(NN1CCc2ccccc2C1)c1ccccn1
+86,3,O=C(NN1CCc2ccccc2C1)c1ccccn1
+86,4,O=C(Nc1cccc(-c2ccccc2)n1)c1ccccc1
+86,5,O=C(Nc1ccc(-c2c[nH]cn2)cc1)c1ccccc1
+86,6,O=C(Nc1ccc(-c2c[nH]cn2)cc1)c1ccccc1
+86,7,O=C(Nc1ccc(-c2c[nH]cn2)cc1)c1ccccc1
+86,8,O=C(Nc1ccc(-c2c[nH]cn2)cc1)c1ccccc1
+86,9,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccncc1
+86,10,COc1ccccc1-c1c[nH]c(-c2ccccc2)n1
+86,11,COc1ccccc1-c1c[nH]c(-c2ccccc2)n1
+86,12,COc1ccccc1-c1c[nH]c(-c2ccccc2)n1
+86,13,COc1ccccc1-c1c[nH]c(-c2ccccc2)n1
+86,14,COc1ccccc1-c1c[nH]c(-c2ccccc2)n1
+86,15,COc1ccccc1CSc1ccc(C)cc1
+86,16,COc1ccccc1CSc1ccc(C)cc1
+86,17,COc1ccccc1CSc1ccc(C)cc1
+86,18,COc1ccccc1C=NNC(=O)c1ccccc1
+86,19,COc1ccccc1C=NNC(=O)c1ccccc1
+86,20,COc1ccccc1CSc1ccc(C)cc1
+87,0,O=C(CSCc1ccccc1)Nc1ccccc1
+87,1,O=C(CSCc1ccccc1)Nc1ccccc1
+87,2,O=C(CSCc1ccccc1)Nc1ccccc1
+87,3,O=C(CSCc1ccccc1)Nc1ccccc1
+87,4,O=C(CSCc1ccccc1)Nc1ccccc1
+87,5,O=C(CSCc1ccccc1)Nc1ccccc1
+87,6,O=C(CSCc1ccccc1)NC(=S)Nc1ccccc1
+87,7,O=C(CSCc1ccccc1)NC(=S)Nc1ccccc1
+87,8,O=C(CSCc1ccccc1)NC(=S)Nc1ccccc1
+87,9,COc1cc(OC)c(OC)c(C=NNC(N)=S)c1OC
+87,10,COc1cc([N+](=O)[O-])c(OC)c(OC)c1CNCC(N)=O
+87,11,COc1cc([N+](=O)[O-])c(OC)c(OC)c1CNCC(N)=O
+87,12,C=CCNC(=S)NN=Cc1ccccc1
+87,13,C=CCNC(=S)NN=Cc1ccccc1
+87,14,C=CCNC(=S)NN=Cc1ccccc1
+87,15,C=CCNC(=S)NN=Cc1ccc(O)cc1
+87,16,C=CCNC(=S)NN=Cc1ccc(O)cc1
+87,17,C=CCNC(=S)NN=Cc1ccc(O)cc1
+87,18,C=CCNC(=O)CC(O)(c1ccccc1)c1ccccc1
+87,19,C=CCNC(=O)CC(O)(c1ccccc1)c1ccccc1
+87,20,C=CCNC(=O)CC(O)(c1ccccc1)c1ccccc1
+88,0,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
+88,1,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
+88,2,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
+88,3,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
+88,4,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Br)cc1
+88,5,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Br)cc1
+88,6,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2
+88,7,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1
+88,8,O=C(CN1CCCCC1C(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
+88,9,O=C(CN1CCCCC1C(=O)c1ccccc1)Nc1ccc(Br)cc1F
+88,10,O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NN=Cc1ccco1
+88,11,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)OCc1nc2ccccc2[nH]1
+88,12,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)OCc1nc2ccccc2[nH]1
+88,13,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccco1
+88,14,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc([N+](=O)[O-])c1
+88,15,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc([N+](=O)[O-])c1
+88,16,COc1ccccc1CNC(=O)CC(C)S(=O)(=O)c1cccc(Br)c1
+88,17,COc1ccccc1CNC(=O)CC(C)=NNC(=O)c1ccccc1O
+88,18,COc1ccccc1CNC(=O)CC(C)=NNC(=O)c1ccccc1O
+88,19,COc1ccccc1CNC(=O)CC(C)=NNC(=O)c1ccccc1O
+88,20,COc1ccc2cc3[n+](cc2c1CNC(=O)CCC(=O)O)CCc1cc2c(cc1-3)OCO2
+89,0,O=C(NNC(=S)c1ccc(Cl)cc1)c1cccnc1
+89,1,O=C(NN=Cc1ccc(Cl)cc1)N1CCOCC1
+89,2,O=C(NN=Cc1ccc(Cl)cc1)N1CCOCC1
+89,3,O=C(NN=Cc1ccc(Cl)cc1)N1CCOCC1
+89,4,O=C(NN=Cc1ccc(Cl)cc1)N1CCOCC1
+89,5,O=C(NN=Cc1ccc(Cl)cc1)N1CCOCC1
+89,6,O=C(NN=Cc1ccc(Cl)cc1)Nc1ccccc1
+89,7,O=C(NN=Cc1ccc(Cl)cc1)Nc1ccccc1
+89,8,O=C(NN=Cc1ccc(Cl)cc1)Nc1ccccc1
+89,9,O=C(NN=Cc1cccc(Cl)c1)C(F)(F)F
+89,10,O=C(NN=Cc1cccc(Cl)c1)C(F)(F)F
+89,11,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,12,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,13,O=C(NCC(F)(F)F)c1ccccc1[N+](=O)[O-]
+89,14,O=C(NCC(F)(F)F)c1ccccc1[N+](=O)[O-]
+89,15,O=C(NCC(F)(F)F)c1ccccc1[N+](=O)[O-]
+89,16,O=C(NCC(F)(F)F)c1ccccc1[N+](=O)[O-]
+89,17,O=C(NCC(F)(F)F)c1ccccc1[N+](=O)[O-]
+89,18,O=C(NCC(F)(F)F)c1ccccc1[N+](=O)[O-]
+89,19,O=C(NCC(F)(F)F)Nc1c(Cl)cc([N+](=O)[O-])cc1C(F)(F)F
+89,20,O=C(NCC(F)(F)F)Nc1c(Cl)cc([N+](=O)[O-])cc1C(F)(F)F
+90,0,O=C(Oc1ccc(Cl)cc1)c1ccccn1
+90,1,O=C(Oc1ccc(Cl)cc1)c1ccccn1
+90,2,O=C(Oc1ccc(Cl)cc1)c1ccccn1
+90,3,O=C(Oc1ccc(Cl)cc1)c1ccccn1
+90,4,O=C(Oc1ccc(Cl)cc1)c1ccccn1
+90,5,O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
+90,6,O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
+90,7,O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
+90,8,COc1ccc(OC(=O)c2ccccn2)cc1
+90,9,COc1ccc(OC(=O)c2ccccn2)cc1
+90,10,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,11,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,12,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,13,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,14,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,15,COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
+90,16,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,17,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,18,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,19,COc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
+90,20,COc1cc2c(c(OC)c1OC)C(=O)CC=C2C
+91,0,CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
+91,1,CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
+91,2,CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
+91,3,CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
+91,4,CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
+91,5,CS(=O)(=O)Cc1nc(O)cc(C(F)(F)F)n1
+91,6,CS(=O)(=O)Cc1nc(O)cc(C(F)(F)F)n1
+91,7,CS(=O)(=O)Cc1nc(O)cc(C(F)(F)F)n1
+91,8,CS(=O)(=O)Cc1nc(O)cc(C(F)(F)F)n1
+91,9,CS(=O)(=O)Cc1nc(O)cc(C(F)(F)F)n1
+91,10,CS(=O)(=O)CCc1nc(O)cc(O)n1
+91,11,CS(=O)(=O)CCC(O)(c1ccc(F)cc1)C1CCC1
+91,12,CSC(C)CC(O)COc1ccc(F)cc1
+91,13,CSC(C)(C)C#CCOC(C)(C)C
+91,14,CSC(C)(C)C#CCOC(C)(C)C
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..22ea8d379b146179351f3e4ed663ee7f3536c0e6
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_8.csv
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+41,8,CC1CC2C3CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C2(C)CC(O)CCC12C
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+42,2,CC(C=NOCc1cccnc1)=Cc1ccc(F)cc1
+42,3,Fc1ccc(CNC(=S)NCc2ccco2)cc1
+42,4,Fc1ccc(CNC(=S)NCc2ccco2)cc1
+42,5,Fc1ccc(CNC(=S)NCc2ccco2)cc1
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+43,3,COC(CN)C(C)C
+43,4,COC(CN)C(C)C
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+44,16,O=C(O)CCS(=O)(=O)c1ccccc1
+44,17,O=C(O)CCS(=O)(=O)c1ccccc1
+44,18,O=C(O)CCS(=O)(=O)c1ccccc1
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+51,1,CC(C)C(O)C(C)CCCNC(=N)N
+51,2,CC(CCC(N)=O)(NC(=N)N)C(=O)O
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+51,5,CC(C)NCCC(C)NC(=O)OC(C)(C)C
+51,6,CC(C)NCCC(C)NC(=O)OC(C)(C)C
+51,7,NCC(CO)Cn1ccnc1
+51,8,NCC(CO)NCC(O)C(F)(F)F
+51,9,NCC(CO)NC(=O)C(N)Cc1ccccc1
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+51,11,NCC(CO)NC(=O)C(F)(F)F
+51,12,NCC(CO)NC(=O)C(F)(F)F
+51,13,NCC(CO)NC(=O)C(F)(F)F
+51,14,NCC(CO)NC(=O)C(F)(F)F
+51,15,NCC(CO)NC(=O)C(F)(F)F
+51,16,NCC(N)CSC(N)=O
+51,17,NCC(N)C(=O)O
+51,18,NCC(N)C(=O)O
+51,19,NCC(N)C(=O)O
+51,20,NCC(N)C(=O)O
+52,0,CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
+52,1,CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
+52,2,CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)c1ccccc1[N+](=O)[O-]
+52,3,CCCCCCCCCCCCCCCC(=O)NCc1ccccc1O
+52,4,CCCCCCCCCCCCCC(=O)Nc1ccccc1O
+52,5,CCCCCCCCCCCCCC(=O)Nc1ccccc1O
+52,6,CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O
+52,7,CCCCCCCCCCCC(=O)Nc1ccccc1I
+52,8,CCCCCCCCCCCC(=O)Nc1ccccc1I
+52,9,CCCCCCCCCC(=O)Nc1ccccc1C(=O)O
+52,10,CCCCCCCCCC(=O)Nc1ccccc1C(=O)O
+52,11,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,12,CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
+52,13,O=C(CCCc1ccccc1F)Nc1ccccc1S(=O)(=O)N1CCOCC1
+52,14,O=C(CCCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+52,15,O=C(CCCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+52,16,O=C(CCCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
+52,17,O=C(CCc1ccccc1F)NCc1ccccc1[N+](=O)[O-]
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+52,19,O=C(CCc1ccccc1F)Nc1ccccc1[N+](=O)[O-]
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+53,9,CN(C)C(=O)c1cccnc1Oc1ccc(F)cc1
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+53,13,NS(=O)(=O)c1cccc(NC(=O)c2ccncc2O)c1
+53,14,NS(=O)(=O)c1cccc(NC(=O)c2ccncc2O)c1
+53,15,NS(=O)(=O)c1cccc(NC(=O)c2ccncc2O)c1
+53,16,NS(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
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+53,18,CS(=O)(=O)c1c(NS(=O)(=O)C(F)(F)F)ccc(F)c1Cl
+53,19,CS(=O)(=O)c1c(NS(=O)(=O)C(F)(F)F)ccc(F)c1Cl
+53,20,CS(=O)(=O)c1c(NS(=O)(=O)C(F)(F)F)ccc(F)c1Cl
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+54,1,Cc1cc(C)cc(C(=O)N2CCC(Oc3ccc(C(=O)O)cc3)CC2)c1
+54,2,CC(C)Oc1cc(C(C)C)ccc1Oc1ccc(C(=O)O)cn1
+54,3,CC(C)(c1ccc(Oc2ccc(C(=O)O)cn2)cc1)C(N)C(=O)O
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+54,7,CN(C)S(=O)(=O)c1ccc(Oc2ccc(C(C)(C)C(N)C(=O)O)cc2)nc1
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+54,9,COc1ccc(C(=O)OC2C(C)(C)CC3(CCCN3)CC2(C)C)c(OC)c1
+54,10,COc1ccc(C(=O)OC2C(C)(C)CC3(CCCN3)CC2(C)C)cc1OC
+54,11,COc1ccc(C(=O)OC2C(C)(C)CC3(CCCN3)CC2(C)C)cc1OC
+54,12,COc1ccc(C(=O)Oc2ccc(N)cn2)c(OC)c1OC
+54,13,COc1ccc(C(=O)Oc2ccc(N)cn2)c(OC)c1OC
+54,14,COC(=O)c1ccc(S(=O)(=O)N2CCC(O)(c3ccccn3)CC2)cc1
+54,15,COC(=O)c1ccc(S(=O)(=O)N2CCC(O)(c3ccccn3)CC2)cc1
+54,16,COC(=O)c1ccc(S(=O)(=O)N2CCC(O)(c3ccccn3)CC2)cc1
+54,17,O=C(c1ccc(Cl)cc1)N1CCC(O)(c2ccccn2)CC1
+54,18,O=C(c1ccc(Cl)cc1)N1CCC(O)(c2ccccn2)CC1
+54,19,O=C(c1ccc(Cl)cc1)N1CCC(O)(c2ccccn2)CC1
+54,20,O=C(c1ccc(Cl)cc1)N1CCC(O)(c2ccncc2)CC1
+55,0,CCCc1nnc(Cc2cc(CC)sc2C)n1C1c2ccccc2CC1O
+55,1,CCCc1nnc(Cc2cc(C)sc2C)n1CC(O)Cn1nnc2ccccc21
+55,2,CCCc1nnc(Cc2cc(C)sc2C)n1CC(O)Cn1nnc2ccccc21
+55,3,CCCc1nnc(Cc2cc(C)sc2C)n1CC(O)Cn1nnc2ccccc21
+55,4,CCCc1nnc(Cc2cc(C)sc2C)n1CC(O)CN1CCOCC1
+55,5,CCCc1nnc(Cc2cc(C)sc2C)n1CC(O)CN1CCOCC1
+55,6,CCCc1nnc(Cc2cc(C)sc2C)n1C1Cc2ccccc2C1
+55,7,CCCc1nnc(SCC(=O)c2cc(C)c(C)c(C)c2)n1CCc1cccnc1
+55,8,CCCc1nnc(SCC(=O)c2cc(C)c(C)c(C)c2)[nH]1
+55,9,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+](CCN2CCN(C)CC2)c1C
+55,10,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+](CCN(C)C)c1C
+55,11,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+](CCN(C)C)c1C
+55,12,CCOC(=O)c1c(-c2ccccc2)cc(C(C)C)[n+](CCN(C)C)c1C
+55,13,CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](Cc2cc(C)cc(C)c2)c1C
+55,14,CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](Cc2cc(C)cc(C)c2)c1C
+55,15,CCOC(=O)c1ccc[n+](Cc2ccccc2C(F)(F)F)c1
+55,16,COc1cc2c(cc1C(F)(F)F)SC(c1nnc(-c3ccncc3)[nH]1)C2
+55,17,COc1cc2c(cc1C(F)(F)F)SC(c1nnc(C)[nH]1)C2
+55,18,COc1c(Cl)cc(C(=O)c2c(C)nc3sccn23)c(Cl)c1Cl
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+55,20,COc1c(Cl)c(Cl)c(C(=O)c2nc3ccccc3[nH]2)c(Cl)c1Cl
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+56,1,CCCCCCCCCCCC(O)CCCCCCC(=O)O
+56,2,CCCCCCCCCCCC(O)CCCCCCC(=O)O
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+82,7,Clc1cccc(CNCc2cccs2)c1
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+83,2,CCCCP(=O)(OCCC(C)C)OCC(F)(F)F
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+83,4,CCCCP(=O)(OCCC(C)C)OC(C)(C)C
+83,5,CCCCP(=O)(OCCC(C)C)OC(C)C
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+84,18,CCNC(=O)c1ccccc1Cl
+84,19,COC(=O)Nc1ccccc1Cl
+84,20,COC(=O)Nc1ccccc1Cl
+85,0,CCCc1c(OCC)c(-c2nc3ccc(OCc4ccccc4)cc3o2)nn(C)c1=O
+85,1,CCOC(=O)c1c(C)[n+]2c(c3c(OCCOc4ccc(Cl)cc4)c4ccccc4cc13)-c1cc3c(cc1CC2)OCO3
+85,2,CCOC(=O)c1c(C)[n+]2c(c3c(OCCOc4ccc(Cl)cc4)c4ccccc4cc13)-c1cc3c(cc1CC2)OCO3
+85,3,CCOC(=O)c1cn2nc(-c3ccc(OC)c(OC)c3)cc2nc1C1CCCCCC1
+85,4,COCc1c(C)nc2ncnn2c1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C1O
+85,5,COC1CC(C)(C)OC(COC2OC(CO)C(O)C(O)C2O)C1OC
+85,6,COC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC2C(O)C(O)C3(O)CCC(=O)C34OC4C12
+85,7,COC1CCOC(COC(=O)c2ccccn2)C1OC1OCC2(OCCCC2C)C1O
+85,8,COC1C(COC(=O)c2ccccn2)OC2C(OC(C)=O)C(OC(C)=O)C(C)OC2C1OC
+85,9,COC1C(CO)OC(OC2CCC(C)C3CC4OC(=O)C(C)C4CCC23)C(O)C1O
+85,10,COC1C(CO)OC(OC2c3c(O)cccc3C(O)(CO)CC23CCCN3)C(O)C1O
+85,11,COC1C(CO)OC(OC2CCCc3cc(Cl)ccc32)C(O)C1O
+85,12,COC1C(CO)OC(OC2CCCc3cc(Cl)ccc32)C(O)C1O
+85,13,COC1C(CO)OC(OC2CCCc3cc(Cl)ccc32)C(O)C1O
+85,14,O=C(c1ccoc1)N1C2CCC1CC(Oc1cccc(Cl)c1)C2
+85,15,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Br)o1
+85,16,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Br)o1
+85,17,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Br)o1
+85,18,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Br)o1
+85,19,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Br)o1
+85,20,O=C(Oc1ccc(Cl)c2ccccc12)c1ccc(Br)o1
+86,0,CCCc1nnc(-c2ccc(OC)cc2)n1CC(C)C
+86,1,Cc1ccccc1CSC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(O)C12C
+86,2,Cc1ccccc1CSC(C)C(=O)NCC1CCCO1
+86,3,Cc1ccc(NC(=O)C(C)SCc2ccccc2C)cc1
+86,4,Cc1ccccc1CSC(C)C(=O)Nc1ccc(F)cc1
+86,5,Cc1ccccc1CSC(C)C(=O)Nc1ccccc1
+86,6,Cc1ccccc1CSC(C)C(=O)Nc1ccccc1
+86,7,Cc1ccccc1CSC(C)C(=O)O
+86,8,Cc1ccccc1CSC(C)C(=O)O
+86,9,COc1ccccc1C1CC(C(=O)O)N1
+86,10,COc1ccccc1C1CC(=O)N1C(C)C
+86,11,COc1ccccc1C1CC(=O)N1c1ccccc1
+86,12,COc1ccccc1C1CC(=O)N1
+86,13,COc1ccccc1C1CC(=O)N1
+86,14,COc1ccccc1S(=O)(=O)Cc1ccccc1
+86,15,COc1ccccc1S(=O)(=O)c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)c1ccc(C)cc1
+86,17,COc1ccccc1S(=O)(=O)c1ccc(C)cc1
+86,18,COc1ccccc1S(=O)(=O)c1ccccc1
+86,19,COc1ccccc1S(=O)(=O)c1ccccc1
+86,20,O=C(NNS(=O)(=O)c1ccccc1)c1ccccc1
+87,0,CCCCN(CCCC)CC(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
+87,1,CCCCN(CCCC)CC(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
+87,2,CCCCN(CCCC)CC(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
+87,3,CCCCN(CCCC)CC(O)C[N+](C)(C)C
+87,4,CCCCN(CCCC)CC(O)C[N+](C)(C)C
+87,5,CCCCN(CCCC)C(=N)NC(=O)c1ccccc1
+87,6,CCCCN(CCCC)C(=N)NC(=O)c1ccccc1
+87,7,C=CCN(CC=C)CC(O)CC(C)C
+87,8,C=CCN(CC=C)CC(O)Cc1ccccc1
+87,9,C=CCN(CC=C)CC(O)Cc1ccccc1
+87,10,C=CCN(CC=C)CC(O)C[N+](C)(C)C
+87,11,C=CCN(CC=C)CC(O)c1ccccc1
+87,12,C=CCN(CC=C)CC(O)c1ccccc1
+87,13,C=CCN(CC=C)C(=O)C(C)C
+87,14,C=CCN(CC=C)C(=O)C(C)C
+87,15,C=CCNC(=O)C(C)=Cc1ccccc1
+87,16,C=CCNC(=O)C(C)=Cc1ccccc1
+87,17,COCC(=O)NCC(=N)S
+87,18,COCC(=O)NCC(=N)N
+87,19,O=C(NCc1ccccc1)C(=Cc1ccccc1)[N+](=O)[O-]
+87,20,O=C(NCc1ccccc1)C(=Cc1ccccc1)[N+](=O)[O-]
+88,0,CCCCCN(CCCCC)C(=O)C(Cc1ccc(O)cc1)N1C(=O)CCCCc2cc(OC)c(OC)cc2C1=O
+88,1,CCCCCN(CCCCC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)C(CC(=O)NCc2ccccc2)C1
+88,2,C=CCC1(CC=C)CCCN1C(=O)C(CC#Cc1ccccc1)NC(=O)OCc1ccccc1
+88,3,C=CCN(CCCC(=O)O)CC1Oc2cc(C#Cc3ccc(OC)cc3)ccc2S(=O)(=O)N(C(C)CO)CC1C
+88,4,C=CCN(CCCC(=O)O)C(=O)c1cccc(CN2C=CCC3C=C(O)C(O)=C(O)C3C2=O)c1
+88,5,C=CCN(CCCC(=O)O)C(=O)c1cccc(CN2C=CCC3C=C(O)C(O)=C(O)C3C2=O)c1
+88,6,C=CCN(CCCC(=O)O)C(=O)c1cccc(Cn2c(=O)n(C)c3ccccc32)c1
+88,7,C=CCN(CCCC(=O)O)C(=O)c1cccc(CON=C(C)c2ccccc2)c1
+88,8,C=CCN(CCCC(=O)O)C(=O)c1cccc(CON=C(C)c2ccccc2)c1
+88,9,C=CCN(CC=C)C(=O)CCC(=O)c1cccc(Oc2ccccc2)c1
+88,10,COc1ccccc1C=CC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)C(=O)CCc1ccccc1
+88,11,COc1ccccc1C=CC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1
+88,12,COc1ccccc1C=CC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1
+88,13,COc1ccccc1C=CC(=O)C(=Cc1ccccc1O)C(=O)c1ccc(F)cc1
+88,14,COc1ccccc1C=CC(=O)C(=Cc1ccccc1O)C(=O)c1ccc(Cl)cc1
+88,15,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+88,16,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccccc1Cl
+88,17,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccccc1Cl
+88,18,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccccc1Cl
+88,19,O=C(NCCc1ccccc1Cl)C(=O)NN=C1CCCCC1
+88,20,O=C(NCC1CCCO1)c1ccccc1S(=O)(=O)C(F)F
+89,0,CCN(CC(C)(C)CP(=O)(OCC(C)C)OCC(C)C)C(C)=O
+89,1,COc1ccc(OP(=O)(O)C(NCCC(C)C)OC)cc1
+89,2,COC(NCCC(C)C)P(=O)(OC)OC
+89,3,CON=C(CC(C)C)c1ccc2c(c1OC)OCO2
+89,4,CNC(=NCCC(C)C)Nc1c(F)c(F)c(F)c(F)c1F
+89,5,CNC(=NCCC(C)C)Nc1c(F)cc(F)c(F)c1F
+89,6,CNC(=NC(=O)Cc1ccccc1F)NOC
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+89,9,O=C(NCP(=O)(O)O)C(c1ccccc1)c1ccccc1
+89,10,O=C(NCP(=O)(O)O)C(c1ccccc1)c1ccccc1
+89,11,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,12,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,13,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,14,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,15,O=C(NN=Cc1ccccc1F)C(Cl)Cl
+89,16,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,17,O=C(NN=Cc1ccccc1Cl)Nc1ccccc1
+89,18,O=C(NN=C(c1ccccc1)c1ccccc1Cl)Oc1ccccc1
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+90,0,CCCC1C(=O)NCC1OC(=O)c1ccc(OC)cc1
+90,1,CCOC(=O)C1=CC(C)(C)N(O)C1(C)C
+90,2,CCOC(=O)C1CC(OC(C)=O)CN1C(=O)c1ccccc1
+90,3,CCOC(=O)C1CC(OC(C)=O)CN1C(C)=O
+90,4,CCOC(=O)C1CC(OC(C)=O)CN1C(C)=O
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+90,7,COc1ccc(C(=O)OC(C)(C)C)cc1O
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+91,0,C=C(CCC(C)C1CCC2C1(C)CCC1C(C)(C)C(O)C(O)CC12O)C(C)COC1OC(CO)C(O)C(O)C1O
+91,1,C=C(CCC(C)C1CCC2C1(C)CCC1C(C)(C)C(O)C(O)CC12O)C(C)C
+91,2,C=C(CCC(C)C1CCC2C1(C)CCC1C(C)(C)C(O)C(O)CC12O)C(C)C
+91,3,C=C(CCC(C)C1CC(O)C2C1(C)CCC1C3C(C)C(O)C(O)C(C)C3C(O)CC12O)C(C)C
+91,4,C=C(CCC(C)C1CC(O)C2C1(C)CCC1C3C(C)C(O)C(O)C(C)C3C(O)CC12O)C(C)C
+91,5,O=P(O)(O)CCCC(O)C#Cc1ccc(O)c(F)c1
+91,6,O=P(O)(O)CCC(O)C#Cc1ccc(F)c(F)c1
+91,7,O=P(O)(O)CCC(O)C#Cc1ccc(F)c(F)c1
+91,8,O=P(O)(O)C#CC(O)(CCP(=O)(O)O)C(O)CO
+91,9,O=P(O)(O)C#CC(O)(CCP(=O)(O)O)C(O)O
+91,10,O=P(O)(O)CC(CO)CP(=O)(O)O
+91,11,O=P(O)(O)CC(CO)CP(=O)(O)O
+91,12,O=P(O)(O)COC(CO)CP(=O)(O)O
+91,13,O=P(O)(O)COC(CO)CP(=O)(O)O
+91,14,O=P(O)(O)C#CC(O)CP(=O)(O)O
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+91,16,CS(=O)(=O)CC#CC(O)(P(=O)(O)O)P(=O)(O)O
+91,17,CS(=O)(=O)CC#CC(O)(P(=O)(O)O)P(=O)(O)O
+91,18,CS(=O)(=O)CC#CP(=O)(O)O
+91,19,CS(=O)(=O)CC#CP(=O)(O)O
+91,20,CS(=O)(=O)CC#CP(=O)(O)O
+92,0,CCC(CC)Cn1cc(C(Cc2ccccc2)Nc2cc(C)nc3c(C)c(C)nn23)nn1
+92,1,CCC(CC)Cn1c(-c2coc(-c3cccc(C)c3)n2)nn(Cc2ccccc2)c1=O
+92,2,CCC(CC)Cn1c(-c2coc(-c3cccc(C)c3)n2)nn(Cc2ccccc2)c1=O
+92,3,CCC(CC)Cn1c(-c2coc(-c3cccc(C)c3)n2)nn(-c2ccccc2)c1=O
+92,4,CCC(CC)NC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
+92,5,CCC(C)C(NCc1cn(Cc2ccccc2)nn1)c1nc(-c2c(F)cccc2F)cs1
+92,6,CCC(C)C(NCc1cn(-c2ccccc2)nn1)c1nc(-c2cccc(C)c2)cs1
+92,7,CCC(C)C(NCc1cn(-c2ccccc2)nn1)C(=O)NC(Cc1ccccc1)C(=O)O
+92,8,CCC(C)C(NCc1cn(-c2ccccc2)nn1)C(=O)NC(C)c1ccccc1
+92,9,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,10,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,11,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,12,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,13,CCC(C)NC(=O)c1ccnc(-c2ccccc2C)n1
+92,14,CCC(C)NC(=O)c1ccnc(Nc2c(C)cccc2C)n1
+92,15,CCC(C)NC(=O)c1ccnc(Nc2ccccc2)n1
+92,16,CC(C)CN(Cc1csc(-c2ccccc2)n1)c1ccccc1Cl
+92,17,CC(C)CN(Cc1c(Cl)cccc1Cl)C(=O)c1cscn1
+92,18,CC(C)CN(Cc1c(Cl)cccc1Cl)C(=O)c1cscn1
+92,19,CC(C)CN(Cc1c(Cl)cccc1Cl)C(=O)c1cscn1
+92,20,CC(C)CNC(=O)c1cccc2ncsc12
+93,0,CCCc1nc(NCCC(C)C)n(CCOC)c2nc(C)nc1-2
+93,1,CCCc1nc(NCCC(C)C)n(C)c(=O)c1Cc1ccccc1
+93,2,CCCc1nc(NCCC(C)C)n(C)c(=O)c1Cc1ccccc1
+93,3,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,4,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,5,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,6,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,7,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,8,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,9,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,10,S=C(NCCc1ccccc1)Nc1cccc2cccnc12
+93,11,S=C(NCCN1CCCC1)NCc1c(Cl)cccc1Cl
+93,12,S=C(NCCN1CCCC1)NCc1c(Cl)cccc1Cl
+93,13,S=C(NCCN1CCCC1)NCc1c(Cl)cccc1Cl
+93,14,S=C(NCc1ccccn1)NCc1c(Cl)cccc1Cl
+93,15,S=C(NCc1ccccn1)NCc1c(Cl)cccc1Cl
+93,16,S=C(NCc1ccccn1)NCc1c(Cl)cccc1Cl
+93,17,O=C(CSc1nc2ccccc2s1)Nc1cccnc1
+93,18,O=C(Nc1cccc2cccnc12)c1ccccc1Cl
+93,19,O=C(Nc1cccc2cccnc12)c1ccccc1
+93,20,O=C(NNc1ncccn1)c1ccccc1Cl
+94,0,C=CCC(OCc1ccc(F)cc1)c1nc(C)co1
+94,1,C=CCC(OCc1ccc(F)cc1)C1CCC(O)CC1
+94,2,C=CCC(OCc1ccc(F)cc1)C(O)CNC(C)C
+94,3,COc1ccc(CCNC(C)=O)cc1OC
+94,4,COc1ccc(CCNC(C)=O)cc1OC
+94,5,COc1ccc(CCNC(=O)OC(C)(C)C)cc1
+94,6,COc1ccc(CC(O)CO)cc1
+94,7,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,8,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,9,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,10,O=C(COc1ccc(F)cc1)NC1CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CC1
+94,14,O=C(COc1cccc(F)c1)Nc1ccncc1
+94,15,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)NC1CCCCC1
+94,16,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,17,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,18,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1
+94,19,O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)N1CCCCC1
+94,20,O=C(O)c1ccncc1
+95,0,CC(CCCNC(=O)OCc1ccccc1)C1CCC2CCCCC21C
+95,1,CC(CCCNC(=O)Oc1ccccc1)C1CCC2CCCCC21C
+95,2,CC(CCCn1cccn1)OCP(=O)(O)O
+95,3,CC(CCCO)NC1=NCCCC1
+95,4,CC(CCc1ccc(O)cc1)NC1CCC1
+95,5,CC(CCNC(=O)c1ccco1)c1ccccc1
+95,6,CC(CCNC(=O)c1ccco1)c1ccccc1
+95,7,CC(CCO)Nc1nc(O)c2c(n1)CCCC2
+95,8,NCCC(=O)NC1CCCCC1
+95,9,NCCC(=O)NC1CCCCC1
+95,10,NCCC(=O)NC1CCCCC1
+95,11,NCCC(=O)NC1CCCCC1
+95,12,NCCC(=O)Nc1ccccn1
+95,13,NCCC(=O)Nc1ccccn1
+95,14,NCCC(=O)Nc1ccccn1
+95,15,NCCC(=O)Nc1ccccn1
+95,16,NCC(=O)Nc1ccccn1
+95,17,CNC(=O)c1ccccn1
+95,18,CNC(=O)c1ccccn1
+95,19,CNC(=O)c1ccccn1
+95,20,CNC(=O)c1ccccn1
+96,0,CCCCN1CC(COc2cccc(CC(C)C)c2)OCS1(=O)=O
+96,1,CCCc1cnnn1Cc1cc(OC)c(OC)c(OC)c1
+96,2,CCCc1cnnn1Cc1cc(OC)c(OC)c(OC)c1
+96,3,CCCc1cnnn1Cc1cc(OC)c(OC)c(OC)c1
+96,4,CCCc1cnnn1Cc1cc(OC)c(OC)c(OC)c1
+96,5,CCCc1cnnn1Cc1cc(OC)c(OC)c(OC)c1
+96,6,CCCc1cnnn1Cc1cc(OC)c(OC)c(OC)c1
+96,7,CCCc1cnnn1Cc1ccccc1OC
+96,8,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccccc1
+96,9,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,10,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,11,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,12,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,13,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,14,COc1ccc(C2CN2Cc2ccccc2OC)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8ea07df9b2874253bdcb221fe45cb2970fe25494
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/manipulated_data/direction_9.csv
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+40,0,CCCC1Nc2cc(O)cc(O)c2C(=O)N1Cc1ccccc1
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+49,2,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc2ccccc2c1CNCc1ccc(C#CCNC(C)=O)cc1
+49,3,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc2ccccc2c1CNCc1ccc(C#CCNC(C)=O)cc1
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+49,5,CC(=O)NCC#Cc1ccc(CNc2ccc(OCCCCCCCCCCCN(C)C)c3ccccc23)cc1
+49,6,CC(C)N(CCO)CCCNCCc1ccc(OCCn2c(=O)[nH]c(-c3ccccc3)c(Br)c2=O)cc1
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+61,19,O=C(NCc1nc(-c2ccccc2F)no1)c1ccco1
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+85,2,COC(=O)c1c(C)oc2c3c(c4c5ccc(OCC6CCCO6)cc5[nH]c4c12)CCCO3
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+85,12,COC1C(CO)OC(OC2CCC(Cl)(Cl)C(O)(CO)C2Cl)C(O)C1O
+85,13,COC1C(O)C(CO)OC(OC2CCC(C)(C)CC2Cl)C1O
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+85,18,O=C(Oc1cccc2cccnc12)c1ccc(Br)o1
+85,19,O=C(Oc1cccc2cccnc12)c1ccc(Br)o1
+85,20,O=C(Oc1cccc2cccnc12)c1ccc(Br)o1
+86,0,CC1CCCC(c2ccc(O)cc2)(c2ccc(O)cc2)C1C
+86,1,CC1CCCC(c2ccc(O)cc2)(c2ccc(O)cc2)C1C
+86,2,CC1CCC2(CC1=NO)C(C)C(C)CC1(CCC(C)C3(COC(=O)C3)C1)C2(c1ccc(O)cc1)c1ccc(O)cc1
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+86,4,CCSC(=O)c1cccc(C2OC(=O)c3ccccc32)c1
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+86,9,COc1ccccc1C1CC(=O)N1c1ccc(O)cc1
+86,10,COc1ccccc1C1CC(=O)N1c1ccccc1
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+86,12,COc1ccccc1C1CC(=O)N1
+86,13,COc1cc2ccccc2cc1C=NO
+86,14,COc1ccc2c(c1C=NO)OCO2
+86,15,COc1ccccc1C(=O)O
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+87,0,CCN(CC)CCCC(C)(N=C(N)N)c1ccc(Oc2ccccc2)cc1
+87,1,CCN(CC)CCCN=C(S)NCC1CCCO1
+87,2,CCN(CC)CCCN=C(S)NCC1CCCO1
+87,3,CCN(CC)CCCN=C(S)NCC1CCCO1
+87,4,CCN(CC)CCC(=O)NN=Cc1ccc(O)cc1
+87,5,CCN(CC)CCC(=NNC(N)=S)c1ccccc1
+87,6,CCN(CC)CCC(=NO)c1ccc(O)cc1
+87,7,C=CCN(CC=C)C(=O)Cc1ccccc1
+87,8,C=CCN(CC=C)CC(O)Cc1ccccc1
+87,9,C=CCN(CC=C)CC(O)c1ccccc1
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+87,14,C=CCNC(=S)NN=Cc1ccccc1
+87,15,C=CCNC(=S)NCCc1ccccc1
+87,16,C=CCNC(=S)NCc1ccccc1
+87,17,C=CCNC(=S)NCc1ccccc1
+87,18,C=CCNC(=S)NCc1ccccc1
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+88,0,CC(C)CCN1C(=O)c2ccc(C(=O)OCCCCOc3cccc(C(=O)c4ccccc4)c3)cc2C1=O
+88,1,C=CC(=O)NCCC1C(=O)Oc2cc(OCc3cccc(C(=N)N)c3)ccc21
+88,2,C=CC(=O)NCCC1C(=O)Oc2cc(OCc3cccc(C(=N)N)c3)ccc21
+88,3,C=CC(=O)NCCC1C(=O)Oc2cc(OCc3cccc(C(=N)N)c3)ccc21
+88,4,C=CCN(CCCc1cc(OC)c(OC)c(OC)c1)C(=O)C1CC(=O)N(Cc2ccccc2)C1
+88,5,C=CCN(CCCc1cc(OC)c(OC)c(OC)c1)C(=O)C1CC(=O)N(Cc2ccccc2)C1
+88,6,C=CCN(CCCc1cc(OC)c(OC)c(OC)c1)C(=O)C1CC(=O)N(Cc2ccccc2)C1
+88,7,C=CCN(CCCc1cc(OC)c(OC)c(OC)c1)C(=O)C1CSC(c2cc(OC)c(OC)c(OC)c2)N1
+88,8,COc1ccc(C2C(C(=O)C=Cc3ccccc3OC)CC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
+88,9,COc1cc2c(cc1C=CC(=O)C=Cc1cc(OC)c(OC)c(OC)c1)C(=O)Oc1cc(O)ccc1O2
+88,10,COc1cc2c(cc1C=CC(=O)C=Cc1cc(OC)c(OC)c(OC)c1)C(O)OC(C)(C)CO2
+88,11,COc1ccccc1C=CC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1
+88,12,COc1ccc2ccccc2c1CNC(=O)CC1SC(=N)NC1=O
+88,13,COc1cc2oc(C)cc2cc1CNC(=O)CC1SC(=N)NC1=O
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+88,15,COc1ccccc1CNC(=O)C(C#N)=Cc1cc(O)c(O)c(OC)c1
+88,16,COc1ccccc1CNC(=O)C(C#N)=Cc1ccccc1O
+88,17,COc1ccccc1CNC(=O)C(C#N)=Cc1ccccc1O
+88,18,COc1ccccc1CNC(=O)C(C#N)=Cc1c(O)cc(O)cc1O
+88,19,O=C(CNC(=O)c1ccco1)NN=Cc1ccccc1F
+88,20,O=C(CNC(=O)c1ccco1)NN=Cc1ccccc1F
+89,0,CN1C(=O)NC(Cc2cccc(O)c2)C1=O
+89,1,Cn1c(=O)n(CCC(C)(C)C)c2cc(O)ccc21
+89,2,Cn1c(=O)n(CCC(C)(C)C)c2cc(O)ccc21
+89,3,CCOP(=O)(OCC)C(COC(=O)NC)c1ccccc1
+89,4,CCOP(=O)(OCC)C(COC(=O)NC)c1ccccc1
+89,5,O=C(NN=Cc1ccccc1O)c1ccc(F)cc1
+89,6,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,7,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,8,O=C(NN=Cc1ccccc1O)C(F)(F)F
+89,9,O=C(NN=Cc1ccccc1F)C(O)c1ccccc1
+89,10,O=C(NN=Cc1ccccc1F)C(O)c1ccccc1
+89,11,O=C(NCP(=O)(O)O)c1c(Cl)cc(Cl)c(Cl)c1C(F)(F)F
+89,12,O=C(NC(CO)C(F)(F)F)c1ccccc1Cl
+89,13,O=C(NC(CO)C(F)(F)F)c1ccccc1Cl
+89,14,O=C(NC(c1ccccc1F)P(=O)(O)O)c1ccccc1
+89,15,O=C(NC(c1ccccc1F)C1CC1)c1ccccc1
+89,16,O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1
+89,17,O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1
+89,18,O=C(NC(C(F)(F)F)C(F)(F)F)Oc1ccccc1
+89,19,O=C(NC(C(F)(F)F)C(F)(F)F)Oc1ccccc1
+89,20,O=C(NC(=S)Nc1c(F)cccc1F)C(F)(F)F
+90,0,CCOC(=O)C1C(=O)NCC1(O)c1ccc(O)cc1
+90,1,CCOC(=O)C1C(=O)NCC1(O)c1ccc(O)cc1
+90,2,CCOC(=O)C1C(=O)NCC1(O)c1ccc(O)cc1
+90,3,CCOC(=O)c1cc2cc(O)cc(O)c2[nH]1
+90,4,COc1ccc(C(=O)Oc2cc(C)c(O)c(O)c2)cc1
+90,5,COc1ccc(C(=O)Oc2ccc(O)cc2)cc1
+90,6,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,7,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,8,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,9,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,10,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+90,11,COc1ccc(OC(=O)C(C)O)cc1
+90,12,COc1ccc(OC(=O)C(C)O)cc1
+90,13,COc1ccc(OC(=O)C(F)(F)F)cc1
+90,14,COc1ccc(OC(C)=O)c([N+](=O)[O-])c1
+90,15,COc1ccc(OC(C)=O)c([N+](=O)[O-])c1
+90,16,COc1ccc(OC(C)=O)cc1
+90,17,COc1ccc(OC(C)=O)cc1
+90,18,COc1ccc(OC(C)=O)cc1
+90,19,COc1ccc(OC(C)=O)cc1
+90,20,COc1ccc(OC(C)=O)cc1
+91,0,NC(CCC#Cc1ccc(O)c(O)c1)C(=O)O
+91,1,O=P(O)(O)CCCC1CC(O)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
+91,2,O=P(O)(O)CCCC1CC(O)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
+91,3,O=P(O)(O)CCC1CC(O)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
+91,4,O=P(O)(O)CCC1CC(O)C(O)C(COP(=O)(O)O)O1
+91,5,O=P(O)(O)CCC1CC(O)C(O)C(CO)O1
+91,6,O=P(O)(O)CCC1CC(O)C(O)C(CO)O1
+91,7,O=P(O)(O)C#CC(O)(CCP(=O)(O)O)C(O)P(=O)(O)O
+91,8,O=P(O)(O)C#CC(O)(CCP(=O)(O)O)C(O)P(=O)(O)O
+91,9,O=P(O)(O)CCC(O)COc1ccc(F)c(F)c1
+91,10,O=P(O)(O)Cc1nc(O)c(O)c(C(F)(F)F)n1
+91,11,O=P(O)(O)Cc1nc(O)c(O)c(C(F)(F)F)n1
+91,12,O=P(O)(O)Cc1nc(O)c(O)c(C(F)(F)F)n1
+91,13,O=P(O)(O)Cc1nc(O)cc(O)n1
+91,14,O=P(O)(O)Cc1nc(O)cc(O)n1
+91,15,O=P(O)(O)Cc1nc(O)cc(O)n1
+91,16,O=P(O)(O)C(C#CCO)P(=O)(O)O
+91,17,O=P(O)(O)C(CO)P(=O)(O)O
+91,18,CSC(C)C#CC(O)CO
+91,19,CSC(C)C#CC(O)CO
+91,20,CSC(C)C(C)(O)CO
+92,0,CCC(CC)N(Cc1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)nn2)c1)S(=O)(=O)c1ccccc1
+92,1,CCC(CC)NC(=O)c1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)nn2)c1
+92,2,CCC(CC)NC(=O)c1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)nn2)c1
+92,3,CCC(CC)NC(=O)c1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)nn2)c1
+92,4,CCC(CC)NC(=O)c1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)nn2)c1
+92,5,CCC(C)C(NCc1cccc(-c2cscn2)c1)C(=O)NC(C#N)c1ccccc1
+92,6,CCC(C)C(NCc1csc(-c2ccccc2)n1)C(=O)Nc1cccc(C)c1
+92,7,CCC(C)C(NCc1csc(-c2ccccc2)n1)C(=O)Nc1cccc(C)c1
+92,8,CCC(C)C(NCc1csc(-c2ccccc2)n1)C(=O)Nc1ccccc1C
+92,9,CCC(C)C(NCc1csc(-c2ccccc2)n1)C(=O)Nc1ccccc1C
+92,10,CCC(C)C(NCc1csc(-c2ccccc2)n1)C(=O)Nc1ccccc1F
+92,11,CCC(C)C(NC(=O)c1ccccc1-c1ccccc1)C(=O)Nc1nncs1
+92,12,CCC(C)NC(=O)c1ccnc(-c2ccccc2C)n1
+92,13,CCC(C)NC(=O)c1cc(-c2c(C)cccc2C)ncn1
+92,14,CCC(C)NC(c1nnc(-c2ccccc2)o1)C(C)C
+92,15,CCC(C)Nc1cc(-c2ccccc2C(F)(F)F)ncn1
+92,16,CCC(C)Nc1cc(-c2ccccc2C)ncn1
+92,17,CCC(C)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
+92,18,CCC(C)Nc1ccnc(-c2ccccc2C)n1
+92,19,CCC(C)Nc1ccnc(-c2ccccc2)n1
+92,20,CCC(C)NC(c1nnc(-c2ccccc2)o1)C(F)(F)F
+93,0,Cc1cc(C)c(C(=O)NCCSc2nnc3cc(C)c(C)cc3n2)c(C)c1
+93,1,Cc1cc2nnc(NCCN(C)Cc3ccccc3)nc2cc1C
+93,2,Cc1cc2nnc(NCCN(C)Cc3ccccc3)nc2cc1C
+93,3,Cc1cc2nnc(NCCN(C)Cc3ccccc3)nc2cc1C
+93,4,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,5,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,6,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,7,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,8,Cc1cc2nnc(NCCN(C)C)nc2cc1C
+93,9,FC(F)(F)c1cc2nccnc2cc1NC(=S)NCc1ccccc1
+93,10,S=C(NCc1ccccc1)NCc1cccc2ncccc12
+93,11,S=C(NCc1ccccc1)Nc1nnc(-c2ccccn2)s1
+93,12,S=C(NCc1ccccc1)NCc1cccc2ncccc12
+93,13,S=C(NCc1cccnc1)Nc1cccc2ccccc12
+93,14,S=C(NCc1cccnc1)Nc1cccc2ccccc12
+93,15,S=C(NCc1cccnc1)Nc1cccc2ccccc12
+93,16,S=C(NCc1cccnc1)Nc1cccc2ccccc12
+93,17,COc1nc2c(c(NCC(C)C)n1)CCNCC2
+93,18,Oc1ccc(NC(=S)NCc2cccnc2)c2ccccc12
+93,19,Oc1ccc(NC(=S)NCc2cccnc2)c2ccccc12
+93,20,Oc1ccc(NC(=S)NCc2cccnc2)c2ccccc12
+94,0,COc1c(C)c(C)c2c(c1O)CC(=O)O2
+94,1,COc1c(C)c(C)c2c(c1O)CC(=O)O2
+94,2,COc1c(C)cccc1OCCOc1ccc(F)cc1
+94,3,COc1c(C)cccc1OCCOc1ccc(F)cc1
+94,4,COc1c(C)cccc1OCCOc1ccc(F)cc1
+94,5,O=C(COc1ccc(F)cc1)NCC1CCCO1
+94,6,O=C(COc1ccc(F)cc1)NCC1CCCO1
+94,7,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,8,O=C(COc1ccc(F)cc1)NCc1ccco1
+94,9,O=C(COc1ccc(F)cc1)NC1CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CC1
+94,13,O=C(COc1ccc(F)cc1)NC1CC1
+94,14,O=C(COc1ccc(F)cc1)NC1CC1
+94,15,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,16,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,17,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,18,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,19,O=C(COc1ccc(F)cc1)N1CCOCC1
+94,20,O=C(COc1ccc(F)cc1)N1CCOCC1
+95,0,CC(CCc1ccccc1)NS(=O)(=O)c1cccc2cccnc12
+95,1,CC(CCc1ccc(O)cc1)NS(=O)(=O)c1cccc2cccnc12
+95,2,CC(CCO)NC(=O)c1ccc2ccccc2c1
+95,3,CC(CCO)NC(=O)c1ccc2ccccc2c1
+95,4,CC(CCO)NC(=O)c1ccc2ccccc2c1
+95,5,NCCC(=O)NC1CCCc2ccccc21
+95,6,NCCC(=O)NC1CCCc2ccccc21
+95,7,NCCC(=O)NC1CCCCC1
+95,8,NCCC(=O)NC1CCCCC1
+95,9,NCCC(=O)NC1CCCCC1
+95,10,NCCC(=O)NC1CCCCC1
+95,11,NCCC(=O)Nc1ccccn1
+95,12,NCCC(O)c1ccc(Cl)cc1
+95,13,NCCC(O)c1ccc(Cl)cc1
+95,14,NCCC(O)c1ccccc1
+95,15,NCCC(O)c1ccncc1
+95,16,NCCC(O)c1ccncc1
+95,17,NCCC(O)c1cccnc1
+95,18,NCCC(O)c1cccnc1
+95,19,NCCC(O)c1cccnc1
+95,20,CNC(=O)c1cccnc1
+96,0,CCC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12COc1cccc(-c2ccc(O)cc2)c1
+96,1,CCC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12COc1cccc(-c2cccc(OCCN3CCCC3)c2)c1
+96,2,CCOC1OC(C(=O)NCc2cccc(OC)c2)=CC(c2ccc3c(c2)OCO3)C1CCCO
+96,3,CCOC1OC(C(=O)NCc2ccccc2OC)=CC(c2ccc3c(c2)OCO3)C1CCCO
+96,4,CCOC1OC(C(=O)NCc2ccccc2OC)=CC(c2ccccc2)C1CCCO
+96,5,CCOC1OC(C(=O)NCc2ccccc2OC)=CC(c2ccccc2)C1CCCO
+96,6,CCOC1OC(C(=O)NCc2ccccc2OC)=CC(c2ccccc2)C1CCCO
+96,7,CCOC1OC(C(=O)NCc2ccccc2OC)=CC(c2ccccc2)C1CCCO
+96,8,CCOC1OC(C(=O)NCc2ccccc2OC)=CC(c2ccccc2)C1CCCO
+96,9,CCOC1OC(C(=O)NCc2ccccc2OC)=CC(c2ccccc2)C1CCCO
+96,10,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,11,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,12,CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O
+96,13,CCOc1cc(C=NNc2nc3ccccc3o2)ccc1O
+96,14,CCOc1cc(C=NNc2nc3ccccc3o2)ccc1O
+96,15,CCOc1cc(C=NNc2nc3ccccc3o2)ccc1O
+96,16,CCOc1cc(C=NNC(N)=S)ccc1O
+96,17,CCOc1cc(C=NNC(N)=S)ccc1O
+96,18,CCOc1cc(C=NNC(N)=S)ccc1O
+96,19,CCOc1cc(C=NNC(N)=S)ccc1O
+96,20,c1ccc(OCCN2CCOCC2)cc1
+97,0,C=CCC1(CCC)CCC2C(C)(CCCC2(C)C(=O)O)C1
+97,1,C=CCC(Cc1ccc(C)c(O)c1)C(=O)O
+97,2,C=CCC(Cc1ccc(Cl)cc1)C(=O)O
+97,3,C=CCC(Cc1ccc(Cl)cc1)C(=O)O
+97,4,C=CCC(Cc1ccc(Cl)cc1)C(=O)O
+97,5,C=CCC(Cc1ccc(Cl)cc1)C(=O)O
+97,6,C=CCC(CC(C)C)c1cc(O)ccn1
+97,7,C=CCC(CC(C)C)c1cc(O)ccn1
+97,8,N#CC(Cc1ccccn1)c1ccc(Cl)cc1
+97,9,N#CC(Cc1ccccn1)c1ccc(Cl)cc1
+97,10,N#CC(Cc1ccccn1)C(=O)O
+97,11,N#CC(Cc1ccccn1)C(C#N)c1ccc(Cl)cc1
+97,12,N#CC(Cc1ccccn1)C(c1ccc(Cl)cc1)c1cccnc1
+97,13,N#CC(Cc1cccnc1)C(=O)O
+97,14,N#CC(Cc1cccnc1)C(=O)O
+97,15,N#CC(Cc1cccnc1)C(=O)O
+97,16,N#CC(Cc1cccnc1)C(=O)O
+97,17,N#CC(Cc1cccnc1)C(=O)O
+97,18,N#Cc1cccc(C(Cl)(Cl)C#N)c1
+97,19,N#Cc1cccc(C(Cl)(Cl)Cl)c1
+97,20,N#Cc1cccc(C(Cl)(Cl)Cl)c1
+98,0,CCN(CC)CCCCOc1ccccc1-c1ccccc1Oc1ccccc1
+98,1,CCN(CC)CCCCOc1ccccc1OCc1ccccc1
+98,2,CCN(CC)CCCCOc1ccccc1OCc1ccccc1
+98,3,CCN(CC)CCCOc1ccccc1Cc1ccccc1
+98,4,CCN(CC)CCCOc1ccccc1-c1ccccc1
+98,5,CCN(CC)CCCOc1ccccc1-c1ccccc1
+98,6,CCN(CC)CCCOc1ccccc1-c1ccccc1
+98,7,CCN(CC)CCCOc1ccccc1-c1ccccc1
+98,8,CCN(CC)CCCOc1ccccc1-c1ccccc1
+98,9,CCN(CC)CCCOc1ccccc1-c1ccccc1
+98,10,CCN(CC)CCCOc1ccccc1OCc1ccccc1
+98,11,CCN(CC)CCCOc1ccccc1OC
+98,12,CCN(CC)CCCOc1ccccc1OC
+98,13,CCN(CC)CCCOc1ccccc1
+98,14,CCN(CC)CCCOc1ccccc1
+98,15,CCN(CC)CCCOc1ccccc1
+98,16,CCN(CC)CCCOc1ccccc1
+98,17,COCCNCC(O)c1ccccc1
+98,18,COCCNCC(O)c1ccccc1
+98,19,COCCNCC(O)c1ccccc1
+98,20,COCCNCC(O)c1ccccc1
+99,0,CC(=O)C1C(=O)C(=O)N(c2ccccc2-c2ccc(C(=O)O)s2)C1c1ccccc1OC(F)F
+99,1,CC(=O)C1C(=O)C(=O)N(c2ccccc2-c2ccc(C(=O)O)s2)C1c1ccccc1OC(F)F
+99,2,CC(=O)C1C(=O)C(=O)N(c2ccccc2-c2ccc(C(=O)O)s2)C1c1ccccc1O
+99,3,CC(=O)c1c(O)c(C#N)c(O)c(C(=O)c2cc3c(=O)[nH]c(=O)oc3cc2O)c1O
+99,4,CC(=O)c1c(O)ccc2c(=O)c(-c3ccc4oc(C(=O)O)cc(=O)c4c3O)coc12
+99,5,CC(=O)c1ccccc1NC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)c1ccccc1Cl)CC2
+99,6,CC(=O)c1ccccc1NC(=O)C1=C(C)C(=O)OC12CCN(S(C)(=O)=O)CC2
+99,7,CC(=O)c1ccccc1NC(=O)C1=C(C)C(=O)OC12CCC(C)CC2
+99,8,CC(=O)c1ccccc1NC(=O)C1=CC2(CCC(C)CC2)OC1=O
+99,9,CC(=O)c1ccccc1NC(=O)C1=CC2(CCC(C)CC2)OC1=O
+99,10,CC(=O)c1ccccc1NC(=O)C1=CC2(CCC(C)CC2)OC1=O
+99,11,CC(=O)c1cc2c(cc1NC(=O)C1=CC3(CCCCC3)OC1=O)OCO2
+99,12,CC(=O)c1cc2c(cc1NC(=O)c1ccc([N+](=O)[O-])o1)OCO2
+99,13,CC(=O)c1cc2c(cc1NC(=O)c1ccc([N+](=O)[O-])o1)OCO2
+99,14,CC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
+99,15,CC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
+99,16,CC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
+99,17,CC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
+99,18,CC(=O)Nc1nc(C(=O)N2CCOCC2)cs1
+99,19,CC(C(=O)Nc1ccccc1Cl)n1ccccc1=O
+99,20,CC(C(=O)Nc1ccccc1Cl)n1c([N+](=O)[O-])cnc1Cl
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..de4454703781d3c1fb28bd2f86aabe4d3136d6aa
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/output.txt
@@ -0,0 +1,746 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=Direction_Embedding_03 --contrastive_SSL=contrastive_SSL_02 --alpha_step_option=random --alpha_step_option_random_num=1 --alpha_01=2 --alpha_02=1 --alpha_03=1 --output_folder=results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_03/10_100_random_1_2_1_1_100
+Sat Aug 27 08:22:16 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1, alpha=3.0, alpha_01=2.0, alpha_02=1.0, alpha_03=1.0, alpha_split_num=21, alpha_step_option='random', alpha_step_option_random_num=1, atom_vocab=<hgraph.vocab.Vocab object at 0x2af14b7ce6d0>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_02', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='Direction_Embedding_03', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_03/10_100_random_1_2_1_1_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_03/10_100_random_1_2_1_1_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 22.50 seconds, Data: Sat Aug 27 08:23:13 2022
+Loading from results_manipulation/chembl/contrastive_SSL_02_Direction_Embedding_03/10_100_random_1_2_1_1_100/generated_latent_z.npy.
+alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
+
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+
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+
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100%|██████████| 100/100 [00:10<00:00, 10.01it/s]
100%|██████████| 100/100 [00:10<00:00,  9.99it/s]
+
+direction basis list: torch.Size([10, 32])
+tensor([[-1.3706e-02, -5.9557e-02,  4.1940e-02,  1.5322e-01,  1.1672e-01,
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+         -6.6426e-02, -6.4497e-02]], device='cuda:0')
+valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
+invalid count: 0
+(2, 0)	tanimoto	direction-0	success ratio: 8.0
+(2, 0.2)	tanimoto	direction-0	success ratio: 38.0
+(3, 0)	tanimoto	direction-0	success ratio: 8.0
+(3, 0.2)	tanimoto	direction-0	success ratio: 38.0
+(4, 0)	tanimoto	direction-0	success ratio: 8.0
+(4, 0.2)	tanimoto	direction-0	success ratio: 38.0
+(5, 0)	tanimoto	direction-0	success ratio: 7.0
+(5, 0.2)	tanimoto	direction-0	success ratio: 37.0
+invalid count: 0
+(2, 0)	tanimoto	direction-1	success ratio: 15.0
+(2, 0.2)	tanimoto	direction-1	success ratio: 57.0
+(3, 0)	tanimoto	direction-1	success ratio: 15.0
+(3, 0.2)	tanimoto	direction-1	success ratio: 57.0
+(4, 0)	tanimoto	direction-1	success ratio: 13.0
+(4, 0.2)	tanimoto	direction-1	success ratio: 55.0
+(5, 0)	tanimoto	direction-1	success ratio: 12.0
+(5, 0.2)	tanimoto	direction-1	success ratio: 54.0
+invalid count: 0
+(2, 0)	tanimoto	direction-2	success ratio: 8.0
+(2, 0.2)	tanimoto	direction-2	success ratio: 46.0
+(3, 0)	tanimoto	direction-2	success ratio: 8.0
+(3, 0.2)	tanimoto	direction-2	success ratio: 46.0
+(4, 0)	tanimoto	direction-2	success ratio: 8.0
+(4, 0.2)	tanimoto	direction-2	success ratio: 46.0
+(5, 0)	tanimoto	direction-2	success ratio: 7.0
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+(2, 0.2)	MolWt	direction-4	success ratio: 5.0
+(3, 0)	MolWt	direction-4	success ratio: 1.0
+(3, 0.2)	MolWt	direction-4	success ratio: 5.0
+(4, 0)	MolWt	direction-4	success ratio: 1.0
+(4, 0.2)	MolWt	direction-4	success ratio: 5.0
+(5, 0)	MolWt	direction-4	success ratio: 1.0
+(5, 0.2)	MolWt	direction-4	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-5	success ratio: 1.0
+(2, 0.2)	MolWt	direction-5	success ratio: 7.0
+(3, 0)	MolWt	direction-5	success ratio: 1.0
+(3, 0.2)	MolWt	direction-5	success ratio: 7.0
+(4, 0)	MolWt	direction-5	success ratio: 1.0
+(4, 0.2)	MolWt	direction-5	success ratio: 7.0
+(5, 0)	MolWt	direction-5	success ratio: 0.0
+(5, 0.2)	MolWt	direction-5	success ratio: 6.0
+invalid count: 0
+(2, 0)	MolWt	direction-6	success ratio: 0.0
+(2, 0.2)	MolWt	direction-6	success ratio: 7.0
+(3, 0)	MolWt	direction-6	success ratio: 0.0
+(3, 0.2)	MolWt	direction-6	success ratio: 7.0
+(4, 0)	MolWt	direction-6	success ratio: 0.0
+(4, 0.2)	MolWt	direction-6	success ratio: 7.0
+(5, 0)	MolWt	direction-6	success ratio: 0.0
+(5, 0.2)	MolWt	direction-6	success ratio: 7.0
+invalid count: 0
+(2, 0)	MolWt	direction-7	success ratio: 2.0
+(2, 0.2)	MolWt	direction-7	success ratio: 7.0
+(3, 0)	MolWt	direction-7	success ratio: 2.0
+(3, 0.2)	MolWt	direction-7	success ratio: 7.0
+(4, 0)	MolWt	direction-7	success ratio: 0.0
+(4, 0.2)	MolWt	direction-7	success ratio: 5.0
+(5, 0)	MolWt	direction-7	success ratio: 0.0
+(5, 0.2)	MolWt	direction-7	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-8	success ratio: 1.0
+(2, 0.2)	MolWt	direction-8	success ratio: 7.0
+(3, 0)	MolWt	direction-8	success ratio: 1.0
+(3, 0.2)	MolWt	direction-8	success ratio: 7.0
+(4, 0)	MolWt	direction-8	success ratio: 1.0
+(4, 0.2)	MolWt	direction-8	success ratio: 7.0
+(5, 0)	MolWt	direction-8	success ratio: 1.0
+(5, 0.2)	MolWt	direction-8	success ratio: 7.0
+invalid count: 0
+(2, 0)	MolWt	direction-9	success ratio: 0.0
+(2, 0.2)	MolWt	direction-9	success ratio: 9.0
+(3, 0)	MolWt	direction-9	success ratio: 0.0
+(3, 0.2)	MolWt	direction-9	success ratio: 9.0
+(4, 0)	MolWt	direction-9	success ratio: 0.0
+(4, 0.2)	MolWt	direction-9	success ratio: 9.0
+(5, 0)	MolWt	direction-9	success ratio: 0.0
+(5, 0.2)	MolWt	direction-9	success ratio: 9.0
+invalid count: 0
+(2, 0)	qed	direction-0	success ratio: 1.0
+(2, 0.2)	qed	direction-0	success ratio: 11.0
+(3, 0)	qed	direction-0	success ratio: 1.0
+(3, 0.2)	qed	direction-0	success ratio: 11.0
+(4, 0)	qed	direction-0	success ratio: 1.0
+(4, 0.2)	qed	direction-0	success ratio: 11.0
+(5, 0)	qed	direction-0	success ratio: 1.0
+(5, 0.2)	qed	direction-0	success ratio: 11.0
+invalid count: 0
+(2, 0)	qed	direction-1	success ratio: 0.0
+(2, 0.2)	qed	direction-1	success ratio: 12.0
+(3, 0)	qed	direction-1	success ratio: 0.0
+(3, 0.2)	qed	direction-1	success ratio: 12.0
+(4, 0)	qed	direction-1	success ratio: 0.0
+(4, 0.2)	qed	direction-1	success ratio: 12.0
+(5, 0)	qed	direction-1	success ratio: 0.0
+(5, 0.2)	qed	direction-1	success ratio: 12.0
+invalid count: 0
+(2, 0)	qed	direction-2	success ratio: 1.0
+(2, 0.2)	qed	direction-2	success ratio: 9.0
+(3, 0)	qed	direction-2	success ratio: 1.0
+(3, 0.2)	qed	direction-2	success ratio: 9.0
+(4, 0)	qed	direction-2	success ratio: 1.0
+(4, 0.2)	qed	direction-2	success ratio: 9.0
+(5, 0)	qed	direction-2	success ratio: 1.0
+(5, 0.2)	qed	direction-2	success ratio: 9.0
+invalid count: 0
+(2, 0)	qed	direction-3	success ratio: 6.0
+(2, 0.2)	qed	direction-3	success ratio: 18.0
+(3, 0)	qed	direction-3	success ratio: 5.0
+(3, 0.2)	qed	direction-3	success ratio: 17.0
+(4, 0)	qed	direction-3	success ratio: 4.0
+(4, 0.2)	qed	direction-3	success ratio: 16.0
+(5, 0)	qed	direction-3	success ratio: 1.0
+(5, 0.2)	qed	direction-3	success ratio: 13.0
+invalid count: 0
+(2, 0)	qed	direction-4	success ratio: 0.0
+(2, 0.2)	qed	direction-4	success ratio: 5.0
+(3, 0)	qed	direction-4	success ratio: 0.0
+(3, 0.2)	qed	direction-4	success ratio: 5.0
+(4, 0)	qed	direction-4	success ratio: 0.0
+(4, 0.2)	qed	direction-4	success ratio: 5.0
+(5, 0)	qed	direction-4	success ratio: 0.0
+(5, 0.2)	qed	direction-4	success ratio: 5.0
+invalid count: 0
+(2, 0)	qed	direction-5	success ratio: 0.0
+(2, 0.2)	qed	direction-5	success ratio: 8.0
+(3, 0)	qed	direction-5	success ratio: 0.0
+(3, 0.2)	qed	direction-5	success ratio: 8.0
+(4, 0)	qed	direction-5	success ratio: 0.0
+(4, 0.2)	qed	direction-5	success ratio: 8.0
+(5, 0)	qed	direction-5	success ratio: 0.0
+(5, 0.2)	qed	direction-5	success ratio: 8.0
+invalid count: 0
+(2, 0)	qed	direction-6	success ratio: 0.0
+(2, 0.2)	qed	direction-6	success ratio: 5.0
+(3, 0)	qed	direction-6	success ratio: 0.0
+(3, 0.2)	qed	direction-6	success ratio: 5.0
+(4, 0)	qed	direction-6	success ratio: 0.0
+(4, 0.2)	qed	direction-6	success ratio: 5.0
+(5, 0)	qed	direction-6	success ratio: 0.0
+(5, 0.2)	qed	direction-6	success ratio: 5.0
+invalid count: 0
+(2, 0)	qed	direction-7	success ratio: 2.0
+(2, 0.2)	qed	direction-7	success ratio: 16.0
+(3, 0)	qed	direction-7	success ratio: 2.0
+(3, 0.2)	qed	direction-7	success ratio: 16.0
+(4, 0)	qed	direction-7	success ratio: 1.0
+(4, 0.2)	qed	direction-7	success ratio: 15.0
+(5, 0)	qed	direction-7	success ratio: 1.0
+(5, 0.2)	qed	direction-7	success ratio: 15.0
+invalid count: 0
+(2, 0)	qed	direction-8	success ratio: 0.0
+(2, 0.2)	qed	direction-8	success ratio: 5.0
+(3, 0)	qed	direction-8	success ratio: 0.0
+(3, 0.2)	qed	direction-8	success ratio: 5.0
+(4, 0)	qed	direction-8	success ratio: 0.0
+(4, 0.2)	qed	direction-8	success ratio: 5.0
+(5, 0)	qed	direction-8	success ratio: 0.0
+(5, 0.2)	qed	direction-8	success ratio: 5.0
+invalid count: 0
+(2, 0)	qed	direction-9	success ratio: 2.0
+(2, 0.2)	qed	direction-9	success ratio: 7.0
+(3, 0)	qed	direction-9	success ratio: 2.0
+(3, 0.2)	qed	direction-9	success ratio: 7.0
+(4, 0)	qed	direction-9	success ratio: 2.0
+(4, 0.2)	qed	direction-9	success ratio: 7.0
+(5, 0)	qed	direction-9	success ratio: 1.0
+(5, 0.2)	qed	direction-9	success ratio: 6.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 38.0, ('tanimoto', 0, 3, 0.2): 38.0, ('tanimoto', 0, 4, 0.2): 38.0, ('tanimoto', 0, 5, 0.2): 37.0, ('tanimoto', 0, 2, 0): 8.0, ('tanimoto', 0, 3, 0): 8.0, ('tanimoto', 0, 4, 0): 8.0, ('tanimoto', 0, 5, 0): 7.0, ('tanimoto', 1, 2, 0.2): 57.0, ('tanimoto', 1, 3, 0.2): 57.0, ('tanimoto', 1, 4, 0.2): 55.0, ('tanimoto', 1, 5, 0.2): 54.0, ('tanimoto', 1, 2, 0): 15.0, ('tanimoto', 1, 3, 0): 15.0, ('tanimoto', 1, 4, 0): 13.0, ('tanimoto', 1, 5, 0): 12.0, ('tanimoto', 2, 2, 0.2): 46.0, ('tanimoto', 2, 3, 0.2): 46.0, ('tanimoto', 2, 4, 0.2): 46.0, ('tanimoto', 2, 5, 0.2): 45.0, ('tanimoto', 2, 2, 0): 8.0, ('tanimoto', 2, 3, 0): 8.0, ('tanimoto', 2, 4, 0): 8.0, ('tanimoto', 2, 5, 0): 7.0, ('tanimoto', 3, 2, 0): 25.0, ('tanimoto', 3, 2, 0.2): 53.0, ('tanimoto', 3, 3, 0): 24.0, ('tanimoto', 3, 3, 0.2): 52.0, ('tanimoto', 3, 4, 0): 21.0, ('tanimoto', 3, 4, 0.2): 49.0, ('tanimoto', 3, 5, 0): 15.0, ('tanimoto', 3, 5, 0.2): 43.0, ('tanimoto', 4, 2, 0.2): 35.0, ('tanimoto', 4, 3, 0.2): 35.0, ('tanimoto', 4, 4, 0.2): 35.0, ('tanimoto', 4, 5, 0.2): 35.0, ('tanimoto', 4, 2, 0): 7.0, ('tanimoto', 4, 3, 0): 7.0, ('tanimoto', 4, 4, 0): 7.0, ('tanimoto', 4, 5, 0): 7.0, ('tanimoto', 5, 2, 0.2): 46.0, ('tanimoto', 5, 3, 0.2): 46.0, ('tanimoto', 5, 4, 0.2): 46.0, ('tanimoto', 5, 5, 0.2): 43.0, ('tanimoto', 5, 2, 0): 11.0, ('tanimoto', 5, 3, 0): 11.0, ('tanimoto', 5, 4, 0): 11.0, ('tanimoto', 5, 5, 0): 8.0, ('tanimoto', 6, 2, 0.2): 33.0, ('tanimoto', 6, 3, 0.2): 33.0, ('tanimoto', 6, 4, 0.2): 33.0, ('tanimoto', 6, 5, 0.2): 33.0, ('tanimoto', 6, 2, 0): 8.0, ('tanimoto', 6, 3, 0): 8.0, ('tanimoto', 6, 4, 0): 8.0, ('tanimoto', 6, 5, 0): 8.0, ('tanimoto', 7, 2, 0.2): 48.0, ('tanimoto', 7, 3, 0.2): 48.0, ('tanimoto', 7, 4, 0.2): 45.0, ('tanimoto', 7, 5, 0.2): 45.0, ('tanimoto', 7, 2, 0): 12.0, ('tanimoto', 7, 3, 0): 12.0, ('tanimoto', 7, 4, 0): 9.0, ('tanimoto', 7, 5, 0): 9.0, ('tanimoto', 8, 2, 0.2): 24.0, ('tanimoto', 8, 3, 0.2): 24.0, ('tanimoto', 8, 4, 0.2): 24.0, ('tanimoto', 8, 5, 0.2): 24.0, ('tanimoto', 8, 2, 0): 2.0, ('tanimoto', 8, 3, 0): 2.0, ('tanimoto', 8, 4, 0): 2.0, ('tanimoto', 8, 5, 0): 2.0, ('tanimoto', 9, 2, 0.2): 35.0, ('tanimoto', 9, 3, 0.2): 35.0, ('tanimoto', 9, 4, 0.2): 35.0, ('tanimoto', 9, 5, 0.2): 33.0, ('tanimoto', 9, 2, 0): 8.0, ('tanimoto', 9, 3, 0): 8.0, ('tanimoto', 9, 4, 0): 8.0, ('tanimoto', 9, 5, 0): 6.0, ('MolLogP', 0, 2, 0.2): 6.0, ('MolLogP', 0, 3, 0.2): 6.0, ('MolLogP', 0, 4, 0.2): 6.0, ('MolLogP', 0, 5, 0.2): 6.0, ('MolLogP', 0, 2, 0): 0.0, ('MolLogP', 0, 3, 0): 0.0, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0.2): 15.0, ('MolLogP', 1, 3, 0.2): 15.0, ('MolLogP', 1, 4, 0.2): 13.0, ('MolLogP', 1, 5, 0.2): 11.0, ('MolLogP', 1, 2, 0): 6.0, ('MolLogP', 1, 3, 0): 6.0, ('MolLogP', 1, 4, 0): 4.0, ('MolLogP', 1, 5, 0): 2.0, ('MolLogP', 2, 2, 0.2): 7.0, ('MolLogP', 2, 3, 0.2): 7.0, ('MolLogP', 2, 4, 0.2): 7.0, ('MolLogP', 2, 5, 0.2): 6.0, ('MolLogP', 2, 2, 0): 1.0, ('MolLogP', 2, 3, 0): 1.0, ('MolLogP', 2, 4, 0): 1.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0.2): 21.0, ('MolLogP', 3, 3, 0.2): 20.0, ('MolLogP', 3, 4, 0.2): 20.0, ('MolLogP', 3, 5, 0.2): 20.0, ('MolLogP', 3, 2, 0): 1.0, ('MolLogP', 3, 3, 0): 0.0, ('MolLogP', 3, 4, 0): 0.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0.2): 7.0, ('MolLogP', 4, 3, 0.2): 7.0, ('MolLogP', 4, 4, 0.2): 7.0, ('MolLogP', 4, 5, 0.2): 7.0, ('MolLogP', 4, 2, 0): 1.0, ('MolLogP', 4, 3, 0): 1.0, ('MolLogP', 4, 4, 0): 1.0, ('MolLogP', 4, 5, 0): 1.0, ('MolLogP', 5, 2, 0.2): 5.0, ('MolLogP', 5, 3, 0.2): 5.0, ('MolLogP', 5, 4, 0.2): 5.0, ('MolLogP', 5, 5, 0.2): 4.0, ('MolLogP', 5, 2, 0): 1.0, ('MolLogP', 5, 3, 0): 1.0, ('MolLogP', 5, 4, 0): 1.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0.2): 3.0, ('MolLogP', 6, 3, 0.2): 3.0, ('MolLogP', 6, 4, 0.2): 3.0, ('MolLogP', 6, 5, 0.2): 3.0, ('MolLogP', 6, 2, 0): 1.0, ('MolLogP', 6, 3, 0): 1.0, ('MolLogP', 6, 4, 0): 1.0, ('MolLogP', 6, 5, 0): 1.0, ('MolLogP', 7, 2, 0.2): 11.0, ('MolLogP', 7, 3, 0.2): 11.0, ('MolLogP', 7, 4, 0.2): 10.0, ('MolLogP', 7, 5, 0.2): 10.0, ('MolLogP', 7, 2, 0): 1.0, ('MolLogP', 7, 3, 0): 1.0, ('MolLogP', 7, 4, 0): 0.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0.2): 2.0, ('MolLogP', 8, 3, 0.2): 2.0, ('MolLogP', 8, 4, 0.2): 2.0, ('MolLogP', 8, 5, 0.2): 2.0, ('MolLogP', 8, 2, 0): 0.0, ('MolLogP', 8, 3, 0): 0.0, ('MolLogP', 8, 4, 0): 0.0, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 9, 2, 0.2): 8.0, ('MolLogP', 9, 3, 0.2): 8.0, ('MolLogP', 9, 4, 0.2): 8.0, ('MolLogP', 9, 5, 0.2): 8.0, ('MolLogP', 9, 2, 0): 0.0, ('MolLogP', 9, 3, 0): 0.0, ('MolLogP', 9, 4, 0): 0.0, ('MolLogP', 9, 5, 0): 0.0, ('TPSA', 0, 2, 0.2): 7.0, ('TPSA', 0, 3, 0.2): 7.0, ('TPSA', 0, 4, 0.2): 7.0, ('TPSA', 0, 5, 0.2): 6.0, ('TPSA', 0, 2, 0): 2.0, ('TPSA', 0, 3, 0): 2.0, ('TPSA', 0, 4, 0): 2.0, ('TPSA', 0, 5, 0): 1.0, ('TPSA', 1, 2, 0): 8.0, ('TPSA', 1, 2, 0.2): 19.0, ('TPSA', 1, 3, 0): 8.0, ('TPSA', 1, 3, 0.2): 19.0, ('TPSA', 1, 4, 0): 7.0, ('TPSA', 1, 4, 0.2): 18.0, ('TPSA', 1, 5, 0): 5.0, ('TPSA', 1, 5, 0.2): 16.0, ('TPSA', 2, 2, 0.2): 9.0, ('TPSA', 2, 3, 0.2): 9.0, ('TPSA', 2, 4, 0.2): 9.0, ('TPSA', 2, 5, 0.2): 8.0, ('TPSA', 2, 2, 0): 4.0, ('TPSA', 2, 3, 0): 4.0, ('TPSA', 2, 4, 0): 4.0, ('TPSA', 2, 5, 0): 3.0, ('TPSA', 3, 2, 0.2): 21.0, ('TPSA', 3, 3, 0.2): 20.0, ('TPSA', 3, 4, 0.2): 18.0, ('TPSA', 3, 5, 0.2): 16.0, ('TPSA', 3, 2, 0): 10.0, ('TPSA', 3, 3, 0): 9.0, ('TPSA', 3, 4, 0): 7.0, ('TPSA', 3, 5, 0): 5.0, ('TPSA', 4, 2, 0): 3.0, ('TPSA', 4, 2, 0.2): 8.0, ('TPSA', 4, 3, 0): 3.0, ('TPSA', 4, 3, 0.2): 8.0, ('TPSA', 4, 4, 0): 3.0, ('TPSA', 4, 4, 0.2): 8.0, ('TPSA', 4, 5, 0): 3.0, ('TPSA', 4, 5, 0.2): 8.0, ('TPSA', 5, 2, 0.2): 11.0, ('TPSA', 5, 3, 0.2): 11.0, ('TPSA', 5, 4, 0.2): 11.0, ('TPSA', 5, 5, 0.2): 10.0, ('TPSA', 5, 2, 0): 3.0, ('TPSA', 5, 3, 0): 3.0, ('TPSA', 5, 4, 0): 3.0, ('TPSA', 5, 5, 0): 2.0, ('TPSA', 6, 2, 0.2): 14.0, ('TPSA', 6, 3, 0.2): 14.0, ('TPSA', 6, 4, 0.2): 14.0, ('TPSA', 6, 5, 0.2): 14.0, ('TPSA', 6, 2, 0): 1.0, ('TPSA', 6, 3, 0): 1.0, ('TPSA', 6, 4, 0): 1.0, ('TPSA', 6, 5, 0): 1.0, ('TPSA', 7, 2, 0.2): 16.0, ('TPSA', 7, 3, 0.2): 16.0, ('TPSA', 7, 4, 0.2): 14.0, ('TPSA', 7, 5, 0.2): 14.0, ('TPSA', 7, 2, 0): 6.0, ('TPSA', 7, 3, 0): 6.0, ('TPSA', 7, 4, 0): 4.0, ('TPSA', 7, 5, 0): 4.0, ('TPSA', 8, 2, 0.2): 5.0, ('TPSA', 8, 3, 0.2): 5.0, ('TPSA', 8, 4, 0.2): 5.0, ('TPSA', 8, 5, 0.2): 5.0, ('TPSA', 8, 2, 0): 0.0, ('TPSA', 8, 3, 0): 0.0, ('TPSA', 8, 4, 0): 0.0, ('TPSA', 8, 5, 0): 0.0, ('TPSA', 9, 2, 0): 3.0, ('TPSA', 9, 2, 0.2): 5.0, ('TPSA', 9, 3, 0): 3.0, ('TPSA', 9, 3, 0.2): 5.0, ('TPSA', 9, 4, 0): 3.0, ('TPSA', 9, 4, 0.2): 5.0, ('TPSA', 9, 5, 0.2): 3.0, ('TPSA', 9, 5, 0): 1.0, ('HeavyAtomCount', 0, 2, 0.2): 15.0, ('HeavyAtomCount', 0, 3, 0.2): 15.0, ('HeavyAtomCount', 0, 4, 0.2): 15.0, ('HeavyAtomCount', 0, 5, 0.2): 15.0, ('HeavyAtomCount', 0, 2, 0): 1.0, ('HeavyAtomCount', 0, 3, 0): 1.0, ('HeavyAtomCount', 0, 4, 0): 1.0, ('HeavyAtomCount', 0, 5, 0): 1.0, ('HeavyAtomCount', 1, 2, 0.2): 11.0, ('HeavyAtomCount', 1, 3, 0.2): 11.0, ('HeavyAtomCount', 1, 4, 0.2): 9.0, ('HeavyAtomCount', 1, 5, 0.2): 8.0, ('HeavyAtomCount', 1, 2, 0): 7.0, ('HeavyAtomCount', 1, 3, 0): 7.0, ('HeavyAtomCount', 1, 4, 0): 5.0, ('HeavyAtomCount', 1, 5, 0): 4.0, ('HeavyAtomCount', 2, 2, 0.2): 4.0, ('HeavyAtomCount', 2, 3, 0.2): 4.0, ('HeavyAtomCount', 2, 4, 0.2): 4.0, ('HeavyAtomCount', 2, 5, 0.2): 4.0, ('HeavyAtomCount', 2, 2, 0): 0.0, ('HeavyAtomCount', 2, 3, 0): 0.0, ('HeavyAtomCount', 2, 4, 0): 0.0, ('HeavyAtomCount', 2, 5, 0): 0.0, ('HeavyAtomCount', 3, 2, 0): 5.0, ('HeavyAtomCount', 3, 2, 0.2): 14.0, ('HeavyAtomCount', 3, 3, 0): 4.0, ('HeavyAtomCount', 3, 3, 0.2): 13.0, ('HeavyAtomCount', 3, 4, 0): 3.0, ('HeavyAtomCount', 3, 4, 0.2): 12.0, ('HeavyAtomCount', 3, 5, 0): 3.0, ('HeavyAtomCount', 3, 5, 0.2): 12.0, ('HeavyAtomCount', 4, 2, 0.2): 9.0, ('HeavyAtomCount', 4, 3, 0.2): 9.0, ('HeavyAtomCount', 4, 4, 0.2): 9.0, ('HeavyAtomCount', 4, 5, 0.2): 9.0, ('HeavyAtomCount', 4, 2, 0): 0.0, ('HeavyAtomCount', 4, 3, 0): 0.0, ('HeavyAtomCount', 4, 4, 0): 0.0, ('HeavyAtomCount', 4, 5, 0): 0.0, ('HeavyAtomCount', 5, 2, 0.2): 10.0, ('HeavyAtomCount', 5, 3, 0.2): 10.0, ('HeavyAtomCount', 5, 4, 0.2): 10.0, ('HeavyAtomCount', 5, 5, 0.2): 9.0, ('HeavyAtomCount', 5, 2, 0): 3.0, ('HeavyAtomCount', 5, 3, 0): 3.0, ('HeavyAtomCount', 5, 4, 0): 3.0, ('HeavyAtomCount', 5, 5, 0): 2.0, ('HeavyAtomCount', 6, 2, 0.2): 6.0, ('HeavyAtomCount', 6, 3, 0.2): 6.0, ('HeavyAtomCount', 6, 4, 0.2): 6.0, ('HeavyAtomCount', 6, 5, 0.2): 6.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0.2): 12.0, ('HeavyAtomCount', 7, 3, 0.2): 12.0, ('HeavyAtomCount', 7, 4, 0.2): 10.0, ('HeavyAtomCount', 7, 5, 0.2): 10.0, ('HeavyAtomCount', 7, 2, 0): 4.0, ('HeavyAtomCount', 7, 3, 0): 4.0, ('HeavyAtomCount', 7, 4, 0): 2.0, ('HeavyAtomCount', 7, 5, 0): 2.0, ('HeavyAtomCount', 8, 2, 0.2): 10.0, 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16.0, ('qed', 7, 3, 0.2): 16.0, ('qed', 7, 4, 0.2): 15.0, ('qed', 7, 5, 0.2): 15.0, ('qed', 7, 2, 0): 2.0, ('qed', 7, 3, 0): 2.0, ('qed', 7, 4, 0): 1.0, ('qed', 7, 5, 0): 1.0, ('qed', 8, 2, 0.2): 5.0, ('qed', 8, 3, 0.2): 5.0, ('qed', 8, 4, 0.2): 5.0, ('qed', 8, 5, 0.2): 5.0, ('qed', 8, 2, 0): 0.0, ('qed', 8, 3, 0): 0.0, ('qed', 8, 4, 0): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 9, 2, 0): 2.0, ('qed', 9, 2, 0.2): 7.0, ('qed', 9, 3, 0): 2.0, ('qed', 9, 3, 0.2): 7.0, ('qed', 9, 4, 0): 2.0, ('qed', 9, 4, 0.2): 7.0, ('qed', 9, 5, 0.2): 6.0, ('qed', 9, 5, 0): 1.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 25.0 & 6.0 & 10.0 & 7.0 & 4.0 & 6.0\\
+result 2 0.20 & 57.0 & 21.0 & 21.0 & 18.0 & 16.0 & 18.0\\
+result 3 0.00 & 24.0 & 6.0 & 9.0 & 7.0 & 3.0 & 5.0\\
+result 3 0.20 & 57.0 & 20.0 & 20.0 & 18.0 & 15.0 & 17.0\\
+result 4 0.00 & 21.0 & 4.0 & 7.0 & 5.0 & 2.0 & 4.0\\
+result 4 0.20 & 55.0 & 20.0 & 18.0 & 18.0 & 14.0 & 16.0\\
+result 5 0.00 & 15.0 & 2.0 & 5.0 & 4.0 & 1.0 & 1.0\\
+result 5 0.20 & 54.0 & 20.0 & 16.0 & 18.0 & 14.0 & 15.0\\
+end
+Sat Aug 27 08:51:06 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b32c5064c723dca6ca12b62009bf19a821f8ff1e7f5d641fb03ce9af11e7acc5
+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..143fa7c1e56cf1c8ffa5993f7a14d060211101ee
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
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+25,0,C[NH3+]
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+48,1,C[NH3+]
+48,2,C[NH3+]
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+48,4,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(=O)CNC(C)=O
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+55,19,O=S
+55,20,O=S
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+56,12,O=C(CCc1ccccc1)Nc1cccnc1
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+56,17,O=S
+56,18,O=S
+56,19,Cc1cnnc(C)c1C
+56,20,Cc1cnnc(C)c1C
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+57,4,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O)CC(=O)CNC(=O)CC(=O)CC(C)CC(=O)CNC(C)=O
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+57,11,O=S(=O)(Cc1ccccn1)c1ccccc1
+57,12,O=S(=O)(Cc1ccccn1)c1ccccn1
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+57,15,O=S
+57,16,O=S
+57,17,O=S
+57,18,O=S
+57,19,O=S
+57,20,Cc1nncc(-c2ccccc2)c1-c1ccccc1
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+58,1,C[NH3+]
+58,2,C[NH3+]
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+58,4,C[NH3+]
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+58,7,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCn1c(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C(=O)c2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2CC(C)C)cc(C(=O)OCC(=O)C(C)(C)C)c1C
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+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,O=C(O)Cc1ccccc1
+58,12,O=S(=O)(Cc1ccccc1)c1ccccc1
+58,13,O=S=O
+58,14,O=S
+58,15,O=S
+58,16,O=S
+58,17,O=S
+58,18,O=S
+58,19,O=S
+58,20,Cc1cnnc(C)c1-c1ccccc1
+59,0,C[NH3+]
+59,1,C[NH3+]
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+69,1,C[NH3+]
+69,2,C[NH3+]
+69,3,C[NH3+]
+69,4,C[NH3+]
+69,5,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)CN(C)C(=O)CCNC(=O)CCNC(=O)CNC(=O)C(C)C(=O)Nc1cc(C)c[nH]1
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+69,20,Clc1cnnc(Cl)c1-c1ccccc1
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+75,20,Fc1nncc(Cl)c1-c1ccccc1
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+76,4,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O)CC(=O)CNC(=O)CC(=O)CC(C)CC(=O)CNC(C)=O
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+76,18,O=S
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+76,20,O=S
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+77,2,C[NH3+]
+77,3,C[NH3+]
+77,4,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCC(C)CC(C)CC(=O)CNC(C)=O
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+78,1,C[NH3+]
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+78,4,C[NH3+]
+78,5,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(C(=O)C1CCCN1C(=O)CCNC(=O)CNC(=O)c1c[nH]cc1C)C(C)C
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+78,19,Cc1cnnc(C)c1-c1ccccc1
+78,20,CS
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+79,1,C[NH3+]
+79,2,C[NH3+]
+79,3,C[NH3+]
+79,4,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C(C(=O)CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(=O)CNC(=O)CC(=O)c1c[nH]cc1C)C(C)(C)C
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+79,9,Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(C)n1CCCCC(=O)O
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+79,12,O=S=O
+79,13,O=S
+79,14,O=S
+79,15,O=S
+79,16,O=S
+79,17,O=S
+79,18,O=S
+79,19,O=S
+79,20,Cc1cnnc(C)c1-c1ccccc1
+80,0,C[NH3+]
+80,1,C[NH3+]
+80,2,C[NH3+]
+80,3,C[NH3+]
+80,4,C[NH3+]
+80,5,CCNC(=O)CCCC(N)C(=O)C(N)CNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)CC(C)C(=O)C(N)CCCCN(C)C(=O)C(C)CC(C)C(=O)CNC(=O)CN(C)C(=O)CNC(=O)C(=O)CC(=O)CNC(C)=O
+80,6,CNC(=O)CCCC(=O)NCC(=O)CN(CCC(C)(C)C)C(=O)CCCNC(=O)CCNC(=O)CC(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCCCCNC(=O)C(=O)CNC(=O)CNC(=O)c1c[nH]cc1C
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+80,17,O=S
+80,18,O=S
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+80,20,Cc1cnnc(C)c1-c1ccccc1
+81,0,C[NH3+]
+81,1,C[NH3+]
+81,2,C[NH3+]
+81,3,C[NH3+]
+81,4,C[NH3+]
+81,5,CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)C(C)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)C(C)C(C)C(=O)C(C)CCC(C)CCC(C)C(=O)N(C(C)C)C(C)C(N)C(C)C
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+81,9,CCNS(=O)(=O)c1ccc(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2CCCN2C(=O)C(NC(=O)C(N)Cc2ccc(O)cc2)C(C)C)cc1
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+81,11,N#CCN(Cc1ccccc1Cl)c1ccccc1
+81,12,C#CCN
+81,13,C#Cc1ccccc1
+81,14,O=S
+81,15,O=S
+81,16,O=S
+81,17,O=S
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+81,19,O=S
+81,20,Cc1cnnc(Cl)c1-c1ccccc1
+82,0,C[NH3+]
+82,1,C[NH3+]
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+82,19,O=S
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+83,10,Cc1nonc1CC(=O)NC1CC1
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+83,17,CS
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+83,20,CS
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+84,15,O=S
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+84,20,Cc1cnnc(Cl)c1-c1ccccc1
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+86,19,O=S
+86,20,O=S
+87,0,C[NH3+]
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+87,4,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CC(=O)CNC(=O)CC(=O)CNC(=O)CNC(C)=O
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+88,5,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)CC(=O)CC(=O)CC(=O)CNC(=O)CNC(=O)c1ccc(C)[nH]1
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+88,13,O=S(=O)(Cc1ccccc1)c1ccccn1
+88,14,O=S
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+88,16,O=S
+88,17,O=S
+88,18,O=S
+88,19,O=S
+88,20,O=S
+89,0,C[NH3+]
+89,1,C[NH3+]
+89,2,C[NH3+]
+89,3,C[NH3+]
+89,4,CCCCCCCCCOC(=O)CNCCCCCCCCCCCCCCCC(C)CCC(C)CCC(C)(C)CC(=O)CC(C)CCCNC(=O)CN(CC(C)C)C(CC(C)C)C(C)(C)C(=O)CNC(=O)CN(CC(C)C)C(=O)CNC(=O)CNC(C)=O
+89,5,CCCCCCCCCCCN(C)C(=O)C(N)CNC(=O)C(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)CC(O)CNC(=O)C(C)CCCC(C)C(=O)CNC(=O)CC(=O)CNC(=O)CNC(=O)c1ccc(C)[nH]1
+89,6,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)c1cc(C)[nH]c1C(=O)N(C(C)C)C(C(=O)NC(CC(=O)N(CCC(C)C)CC(C)C)CC(C)C)C(C)C
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+89,8,CC1=C(C(=O)N(C(C)C)C(C)C)N(C(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCCCCCCC(=O)NO)C(C)(C)C)c2ccc(C(C)(C)C)cc2C1C
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+89,11,O=S(=O)(Nc1ccccc1F)c1ccccc1
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+89,17,O=S
+89,18,O=S
+89,19,O=S
+89,20,Clc1cnnc(Cl)c1-c1ccccc1
+90,0,C[NH3+]
+90,1,C[NH3+]
+90,2,C[NH3+]
+90,3,C[NH3+]
+90,4,C[NH3+]
+90,5,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)(C)CN(CC(C)C)C(=O)C(C)CC(=O)C(C)C(=O)C(C)C(=O)C(C)C(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(C)NC(=O)C(C)C(C)OC(=O)CNC(=O)CNC(C)=O
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+90,7,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)C(C)OC(=O)C(C)(C)OC(=O)C1=C(C(C(=O)NC(=O)C(C)c2ccc(CC(C)C)c(C(C)C(=O)C(C)(C)C)c2)N(C(=O)COC(=O)c2c[nH]cc2C)c2ccc(OC(C)C)cc2)CSCN1
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+90,20,Clc1cnnc(Cl)c1-c1ccccc1
+91,0,C[NH3+]
+91,1,C[NH3+]
+91,2,C[NH3+]
+91,3,C[NH3+]
+91,4,CC(=O)S
+91,5,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(C)C(CCCNC(=O)CC(C)OCC(C)CC(=O)c1c[nH]cc1C)C(=O)N(CC(=O)O)CC(=O)O
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+91,9,CC1(C)C(=O)C=C2C=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC3OC(COC(=O)c4cc(S(=O)(=O)O)ccc4N)C(O)C(O)C3O)C(=O)O)OC=C2C1=O
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+91,20,Fc1cnnc(F)c1-c1ccccc1
+92,0,C[NH3+]
+92,1,C[NH3+]
+92,2,C[NH3+]
+92,3,C[NH3+]
+92,4,C[NH3+]
+92,5,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(C)C(NC(CC(C)C)C(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(C)=O)C(=O)C(C(C)C)C(C)C(=O)N(CC(C)C)CC(C)C
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..827eab0d08376ed4524cd8e574b335d3d23697f4
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_1.csv
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..74527f41863299852ad9e0ceba5dc116242174ef
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_3.csv
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..daab1c70f536f1feaab427aa9e92f06f2861d17a
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_4.csv
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+6,19,C[NH3+]
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+18,14,CCCC12OC1=C(C)C1OC13OC31OC1(C)C1OC13OC23C
+18,15,CCCC1(C)C=C(C)C2OC23OC32OC2(C)C(=O)C(=O)C1C
+18,16,Cc1c(C)c(C)c(C(C)C)c(C)c1C
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+18,18,CCCC(C)(C)C(C)(C)C
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+19,9,O=C(NC1CCN(C2CCN(C(=O)c3ccc(Cl)s3)CC2)CC1)C1CCCCC1
+19,10,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,11,CCOC(=O)c1c(O)n(C(C)C)c2nc(C)ccc2c1=O
+19,12,CCOC1=C(OC)C(=O)c2c(C)oc(C)c2C1=O
+19,13,CCOC1(O)C(C)C2(C)OC2CCC(=O)CCCC1(C)O
+19,14,CCOC(C)(C)C
+19,15,CCOC(C)(C)C
+19,16,CCOC(C)(C)C
+19,17,CCO
+19,18,CCC(C)(C)Cl
+19,19,CCC(C)(C)Cl
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+20,2,CS
+20,3,CS
+20,4,CS
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+20,7,CS(=O)(=O)c1ccc(NC2CCN(Cc3cc4ccccc4s3)CC2)cc1
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+20,9,CSc1ccc(OCc2ccc3ccccc3n2)cc1
+20,10,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,11,O=C1CC(=O)c2cc(Cl)ccc2O1
+20,12,C=C1OC(Cl)C(C)C(=O)C1(C)C
+20,13,C=CC(C)(C)O
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+20,17,CCCl
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+21,1,NS
+21,2,NS
+21,3,NS
+21,4,NS
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+21,6,N[SH](=O)=O
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+21,8,NS(=O)(=O)c1cccc(-c2ccc(CNC3CCN(CCSc4nnc[nH]4)CC3)cc2)c1
+21,9,NS(=O)(=O)c1cccc(-c2ccc(CN3CCn4c(COCC5CCCCC5)nnc4C3)cc2)c1
+21,10,NC(=O)c1ccccc1Cc1nnc(SCc2ccc(Br)cc2)[nH]1
+21,11,NC(=O)c1c(CO)cccc1CC1=C(O)C(=O)OC1
+21,12,CC(=O)C(Cc1ccccc1)(CC(C)(C)O)C(=O)O
+21,13,CC(=O)CC(C)(C)CC(C)(C)C
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+21,15,CC(C)(C)C(C)(C)C(C)(C)C
+21,16,CC(C)(C)C(C)(C)C(C)(C)C
+21,17,CC(C)(C)C(C)(C)C(C)(C)C
+21,18,CC(C)(C)C(C)(C)C
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+22,5,CS
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+22,7,CC(C)CC(NC(=O)NCc1ccccc1)C(=O)NCCCC(CS(=O)(=O)c1ccc(CC(=O)NC(CNCCCNCCCNCCCNCCCNC(=O)c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2ccccc2)cc1)NC(=NCc1ccccc1)NCc1ccccc1
+22,8,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(C(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)c3ccc(S(=O)(=O)NCc4ccccc4)cc3)C(=O)O)cc2)cc1
+22,9,CN1CCN(C(C(=O)NCC(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)NCCCCNC(=N)N)c2ccc([N+](=O)[O-])cc2)CC1
+22,10,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)c1ccccc1
+22,11,COc1oc(=O)c2cc(NC(=O)C(CCC(=O)O)CC(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)ccc2c1Cl
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+22,13,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccccc1C(F)(F)F
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+22,15,CCOC(=O)C(C)(CC(C)C(C)(C(=O)OCC)C1(C)SC(=O)C(C)=C1O)C(C)C
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+22,17,CCC(C)(C(C)(C)C)C(C)(C)C1(C)SC(=O)C(C)=C1O
+22,18,CCC(C)(C(C)(C)C)C(C)(C)C(C)(C)C(=O)C(C)(C)C(C)C
+22,19,CCC(C)(C(C)(C)C)C(C)(C)C(C)(C)C(=O)C(C)(C)C
+22,20,C[NH3+]
+23,0,CS
+23,1,CS
+23,2,CS
+23,3,CS
+23,4,CS(=O)(=O)Nc1ccc(NCNC2CCN(CCc3ccc(Sc4ccc(-c5ccccc5)cc4)cc3)CC2)cc1
+23,5,CS(=O)(=O)Nc1ccc(NC(=O)NCC2CCN(CCSc3ccccc3)CC2)cc1
+23,6,CS(=O)(=O)Nc1ccc(NC(=O)C2CCN(CCSc3ccccc3)CC2)cc1
+23,7,CS(=O)(=O)Nc1ccc(C(=O)NC2CCN(CCSc3ccccc3)CC2)cc1
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+23,9,CS(=O)(=O)Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1
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+23,11,O=C(O)c1c(-c2ccccc2)noc1C(F)(F)F
+23,12,COC(C)(C)C(C)(C)C(C)O
+23,13,COC(C)(C)C(C)(C)C
+23,14,CC(C)(C)OC(C)(C)C
+23,15,CC(C)(C)C(C)(C)C
+23,16,CC(C)(C)C(C)(C)C
+23,17,CC(C)(C)C(C)(C)C
+23,18,CC(C)(C)C(C)(C)C
+23,19,CC(C)(C)C
+23,20,C[NH3+]
+24,0,CS
+24,1,CS
+24,2,CS
+24,3,CS
+24,4,CS
+24,5,CS(=O)(=O)Nc1ccc(NC2CCN(CCN3CCN(C4CCN(C(=O)c5cc6ccsc6s5)CC4)CC3)CC2)cc1
+24,6,CS(=O)(=O)Nc1ccc(NC2CCN(CC3CCN(C(=O)c4cc5ccsc5s4)CC3)CC2)cc1
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+24,8,CS(=O)(=O)N1CCC(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1
+24,9,CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
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+24,14,CCC(C)C
+24,15,CCC(C)(C)C(C)(C)C(C)(C)C
+24,16,CCC(C)(C)C(C)(C)C
+24,17,CCC(C)(C)C(C)(C)C
+24,18,CC(C)(C)C(C)(C)C(C)(C)C
+24,19,CC(C)(C)C(C)(C)C(C)(C)C
+24,20,C[NH3+]
+25,0,CS
+25,1,CS
+25,2,CS
+25,3,CS
+25,4,CS
+25,5,CS
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+25,9,COC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c3cccnc32)cc1
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+25,13,CCCC1(C)SC(=O)C(Cl)=C1O
+25,14,CCCC(C)(Cl)C(Cl)(Cl)C(=O)O
+25,15,CCCC(C)(Cl)C(Cl)(Cl)Cl
+25,16,CCCC(C)(C)Cl
+25,17,CCC(C)(C)C
+25,18,CCC(C)(C)Cl
+25,19,CCC(C)(C)Cl
+25,20,C[NH3+]
+26,0,CS
+26,1,CS
+26,2,CS
+26,3,CS
+26,4,CS
+26,5,CS(=O)CCNCCNCCNC1CCN(CCSc2ccccc2)CC1
+26,6,CS(=O)CCNCCNCCSc1nccn1Cc1cccs1
+26,7,O=C(NCCCNCCSc1c[nH]c2ccccc12)c1cccs1
+26,8,O=C(CCCN1CCN(S(=O)(=O)c2cccs2)CC1)NC1CCCCC1
+26,9,CCCCCCCCOC(=O)c1cc2c(s1)CCC2
+26,10,CCCCCCCCOS(C)(=O)=O
+26,11,CCCCCCCC1(C)SC(=O)C=C1O
+26,12,CCCCCCC1(C)SC(=O)C=C1O
+26,13,CCCCCCC(C)(C)C
+26,14,CCCCCC(C)(C)C
+26,15,CCCCCC(C)(C)C
+26,16,CCCCCC(C)(C)C
+26,17,CCCCC(C)(C)C
+26,18,CCCCC(C)(C)C
+26,19,C[NH3+]
+26,20,C[NH3+]
+27,0,CS
+27,1,CS
+27,2,CS
+27,3,CS
+27,4,CS
+27,5,CS
+27,6,CSc1ccc(CNC2CCN(CCNC(=O)c3ccc4c(c3)ncn4C3CCN(C4CCNCC4)CC3)CC2)cc1
+27,7,CSc1ccc(CNC2CCN(CC3CCN(c4ncnc5c4nc4n5CCCCC4)CC3)CC2)cc1
+27,8,COc1ccc(CN2CCC(CNC(=O)C3CCN(c4ncnc5nc[nH]c45)CC3)CC2)cc1
+27,9,COc1ccc(CC2CCCN(c3ncnc4c3ncn4Cc3ccccc3)C2)cc1
+27,10,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,11,CCCCc1c(C)nc(O)c2c1N(c1ccc(F)cc1)C1CCCN1C2c1ccc(Cl)cc1
+27,12,CCCCC1=C(C)C(C)(C)CCC1(C)C
+27,13,CCCCC(C)(C)C(C)(C)C(C)(C)O
+27,14,CCCCC(C)(C)C(C)(C)C
+27,15,CCCC(C)(C)C(C)(C)C
+27,16,CCCC(C)(C)C(C)(C)C
+27,17,CCCC(C)(C)C
+27,18,CCCC(C)(C)C
+27,19,CCCC(C)(C)C
+27,20,C[NH3+]
+28,0,CS
+28,1,CS
+28,2,CS
+28,3,CS
+28,4,CS
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+28,12,CCOC1(O)c2ccccc2C(=O)C(O)C(=O)C(C)(C)c2ccccc21
+28,13,CCOC1(O)C(=O)C(O)C(C)C(=O)C(=O)CCC1(C)C
+28,14,CCOC(C)(C)O
+28,15,CCOC(C)(C)C
+28,16,CCOC(C)(C)C
+28,17,CCO
+28,18,CCO
+28,19,C[NH3+]
+28,20,C[NH3+]
+29,0,CS
+29,1,CS
+29,2,CS
+29,3,CS
+29,4,CS
+29,5,CS
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+29,7,CS(=O)(=O)Nc1ccc(NC2CCN(c3cccc4[nH]ccc34)CC2)cc1
+29,8,COc1ccc(N2CCN(c3ccc(N4C(=O)CC5(CCCC5)CC4=O)cc3)CC2)cc1
+29,9,COc1cccc(NC(=O)c2cccc3c2cc2n3CCCNC2=O)c1
+29,10,COc1cc2c(=O)[nH]c3ccc4c(c3c2cc1OC)OCO4
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+29,12,CCc1ccc2oc3ccccc3c(=O)c2c1O
+29,13,CCc1c(O)c(F)c(F)c(F)c1F
+29,14,CCOc1c(C)c(F)c(F)c(F)c1C
+29,15,CCOc1c(C)c(C)c2c(c1F)CCCO2
+29,16,CCC(C)(C)O
+29,17,CCO
+29,18,CCCl
+29,19,CC(C)(C)Cl
+29,20,C[NH3+]
+30,0,CS
+30,1,CS
+30,2,CS
+30,3,CS
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+30,5,C[SH](=O)=O
+30,6,CS(=O)(=O)c1ccc(NC(=O)CNCCNC(=O)c2ccccc2)cc1
+30,7,CS(=O)(=O)CC(=O)NCCNC(=O)c1ccc(N2CCCCC2)cc1
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+30,10,CC(C)(C)C(=O)NC(=S)NCc1ccccc1
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+30,14,CCCC(C)(C)C(C)(C)C
+30,15,CCCC(C)(C)C
+30,16,CCCC(C)(C)C
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+30,18,CCc1c(C(C)C)cnnc1C
+30,19,CCc1c(C(C)C)cnnc1C
+30,20,CCc1c(C(C)C)cnnc1C
+31,0,CS
+31,1,CS
+31,2,CS
+31,3,CS
+31,4,CS
+31,5,CS
+31,6,CS
+31,7,CSc1ccc(NCCNCCN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
+31,8,CSc1ccc(CNCCNS(=O)(=O)c2c[nH]cn2)cc1
+31,9,O=C(NCCN1C=NCC1Sc1ccccc1)C1CCC1
+31,10,C=CCNC(=S)NCc1ccco1
+31,11,C=CCCOP(=O)(O)OP(=O)(O)O
+31,12,C=CCCO
+31,13,CCCCC(C)(C)O
+31,14,CCCCC(C)(C)C
+31,15,CCCCC(C)(C)C
+31,16,CCCCC(C)(C)C
+31,17,CCCC(C)(C)C
+31,18,CCCC(C)(C)C
+31,19,CCCC(C)(C)C
+31,20,C[NH3+]
+32,0,CS
+32,1,CS
+32,2,CS
+32,3,CS
+32,4,CS
+32,5,CS(=O)(=O)Nc1ccc(NCNC2CCN(C3CCN4C(=O)CN5CCCCC5C4C3)CC2)cc1
+32,6,CS(=O)(=O)Nc1ccc(NC2CCN(C3CCN(C(=O)N4CCNCC4)CC3)CC2)cc1
+32,7,NS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3cccs3)CC2)c1
+32,8,NS(=O)(=O)c1cccc(NC(=O)N2CCN(C3CCCCC3)CC2)c1
+32,9,NS(=O)(=O)c1cccc(NC(=O)c2cccs2)c1
+32,10,O=[N+]([O-])c1ccccc1OC(F)F
+32,11,CC1(O)OOCC2(O1)C(O)=C(O)CC(O)C2(C)C
+32,12,CC1(C)C=CC(=O)S1
+32,13,CC1=C(O)C(=O)SC1=O
+32,14,CC(C)(C)OC(=O)F
+32,15,CC(C)(C)Cl
+32,16,CCC(C)(C)C
+32,17,CC(C)(C)Cl
+32,18,CC(C)(C)Cl
+32,19,CC(C)(C)Cl
+32,20,CC(C)(C)Cl
+33,0,CS
+33,1,CS
+33,2,NS
+33,3,NS
+33,4,NS
+33,5,CN
+33,6,Nc1cccc(N2CCC(NC(=O)NC3CCN(c4nccn4C4CCCCC4)CC3)CC2)c1
+33,7,Nc1cccc(N2CCC(NC(=O)NC3CCn4c(-c5ccn[nH]5)cnc4C3)CC2)c1
+33,8,Cc1cnccc1N1CCC(NC(=O)NC2CCCCC23CCCCC3)C(NC(=O)N(C2CCCCC2)C2CCCCC2)C1
+33,9,Cc1cnccc1Oc1ncnc(N2CCC(Oc3ccccc3)CC2)c1C
+33,10,Cc1c(OC2CC(C)(C)CC3(CCCCC3)C2)nc(OC2CCC(O)CC23CCCC2(CCCCC2)C3)c(OC2CC3(CCCCC3)CCC2O)c1OC1CCC(F)CC1
+33,11,Cc1nc(O)c(F)c(O)c1O
+33,12,CC1C(O)(C(F)(F)F)C=CC(O)(CO)C12CCOC(O)C2
+33,13,CC1=CC(C)(C)CC(F)(F)C1(F)F
+33,14,CC1OC(C)(C)CC(C)(C)C1(F)F
+33,15,CC(C)(C)C
+33,16,CC(C)(C)C
+33,17,CC(C)(C)C
+33,18,CC(C)(C)C(C)(C)F
+33,19,CC(C)(C)C(C)(C)Cl
+33,20,C[NH3+]
+34,0,CS
+34,1,CS
+34,2,CS
+34,3,CS
+34,4,CS
+34,5,CS(=O)(=O)NCC1CCN(CCNCCNC2CCN(CCC3CCN(C(=O)C4CCN(C(=O)C5CCN(C(=O)CN6CCN(C7CCNCC7)CC6)CC5)CC4)CC3)CC2)CC1
+34,6,CS(=O)(=O)N1CCC(CNCCNCCNC2CCN(C(=O)c3nccn3CC3CCNCC3)CC2)CC1
+34,7,CS(=O)(=O)c1ccc(NC(=O)CCNC2CCN(CCCN3CCN(C4CCN(CC5CCCNC5)CC4)CC3)CC2)cc1
+34,8,CS(=O)(=O)N(CCCNCC1CCCN(C(=O)C2CCCCC(=O)N2CC2CCNCC2)C1)C1CCCCC1
+34,9,CS(=O)(=O)N(CCCN1CCN(CCCNC(=O)c2cc3sccc3n2C2CCCC2)CC1)C1CCCCC1
+34,10,CN(C)C(=O)C1C2C=CC3(CCCCC23)C1C(=O)NCCCN1CCN(c2nccc3cc[nH]c23)CC1
+34,11,CN(C)C(=O)CC1CC2C3CCC4CC(N5CC5)CCC4(C)C3CCC2(C)C1O
+34,12,CC1(C)OC(=O)OC1CCC(F)(F)F
+34,13,CC1OC(C(C)(C)C(=O)C(C)(C)CC(C)(C)C)C2(OCCS2)O1
+34,14,CC1=C(C(C)C(=O)CC(C)(C)O)C(C)(C)C(O)C2OC2(C)C(C)CC2(O)OC12
+34,15,CC(C)C(C)(C)C(C)(C)C(C)(C)CC(C)(C)C(=O)O
+34,16,CCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C
+34,17,CCC(C)(C)C(C)(C)C(C)(C)C
+34,18,CCC(C)(C)C(C)(C)C(C)(C)C
+34,19,CCCC(C)(C)C(C)(C)C(C)(C)C
+34,20,C[NH3+]
+35,0,CS
+35,1,CS
+35,2,CS
+35,3,CS
+35,4,CS
+35,5,CS
+35,6,C[SH](=O)=O
+35,7,CS(=O)(=O)c1ccc(CNCCNCCNc2nc3ccccc3n2Cc2ccc3ccccc3c2)cc1
+35,8,CS(=O)(=O)c1ccc(CNCCNCCN2CCN(c3ccc4ccn(Cc5ccccc5)c4c3)CC2)cc1
+35,9,O=S(=O)(c1ccc(CNCCN2CCN(c3cccc4c3OCCO4)CC2)cc1)N1CCCC1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(CCc1ccccc1Cl)Nc1ccccc1-c1n[nH]c(=O)o1
+35,12,N#CC(C#N)(c1nc2cccc(Cc3ccccc3)c2c(=O)s1)c1c(Cl)cccc1Cl
+35,13,C=CCC1(C)SC(=O)C(C)=C1O
+35,14,CCCCCC1(C)SC(=O)C(C)=C1O
+35,15,CCCCC1(C)SC(=O)C(C)=C1O
+35,16,CCCCC(C)(C)C1(C)SC(C)C(C)=C1C
+35,17,CCCCC(C)(C)C
+35,18,CCCCC(C)(C)C
+35,19,CCCCC(C)(C)C
+35,20,CCCCC(C)(C)C
+36,0,CS
+36,1,CS
+36,2,CS
+36,3,CS
+36,4,CS
+36,5,CS
+36,6,N[SH](=O)=O
+36,7,NS(=O)(=O)c1ccc(NCCn2cnc(S(=O)(=O)N3CCCC3)c2)cc1
+36,8,Fc1ccc(CN2CCN(c3ccnc(Br)c3)CC2)cc1
+36,9,Fc1ccc(CN2CCCC3(C2)OCCO3)cc1F
+36,10,Cc1ccc(C=CC#N)cc1Cl
+36,11,CCc1cc(Cl)cc(Cl)c1Cl
+36,12,CCCC(C)(F)c1cc(Cl)cc(Cl)c1O
+36,13,CCCC(C)(C)F
+36,14,CCCC(C)(C)F
+36,15,CCC(C)(C)Cl
+36,16,CCC(C)(C)Cl
+36,17,CCC(C)(C)Cl
+36,18,CCC(C)(C)Cl
+36,19,CCC(C)(C)Cl
+36,20,C[NH3+]
+37,0,CS
+37,1,CS
+37,2,CS
+37,3,CS
+37,4,CS
+37,5,C[SH](=O)=O
+37,6,CS(=O)(=O)c1ccc(Nc2ccc(CNC(=O)C3CCn4ccnc4C3)cc2)cc1
+37,7,CS(=O)(=O)c1ccc(Cn2ccnc2C2CCN(C(=O)c3cccs3)CC2)cc1
+37,8,O=C(c1ccc(-c2cn3c(-c4ccccc4)csc3n2)cc1)N1CCCCC1
+37,9,O=C(c1ccc(-c2cccs2)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
+37,10,COc1cccc(C(C)(C)C)c1OC(=O)c1ccc(Cl)cc1
+37,11,CCC(C)C1(C)C=Cc2c(cc(C)c3ccoc23)O1
+37,12,CCC(C)(C)C1(C)SC(=O)C(C)=C1O
+37,13,CCC(C)(C)C(C)(C)C
+37,14,CCC(C)(C)C
+37,15,CCC(C)(C)C
+37,16,CCC(C)(C)C
+37,17,CCC(C)(C)C
+37,18,CCC(C)(C)C
+37,19,CCC(C)(C)C
+37,20,C[NH3+]
+38,0,CS
+38,1,CS
+38,2,CS
+38,3,CS
+38,4,CS
+38,5,CS(=O)(=O)Nc1ccc(NCCNC2CCN(CCN3CCCN(C4CCN(Cc5ccccc5)CC4)C(=O)C3)CC2)cc1
+38,6,CS(=O)(=O)c1ccc(NCCNC2CCN(CCN3CCCN(C(=O)c4cccs4)CC3)CC2)cc1
+38,7,CS(=O)(=O)c1ccc(NCCNC2CCN(CCS(=O)(=O)N3CCCn4cncc4C3)CC2)cc1
+38,8,O=C(NCC1CCN(CCNS(=O)(=O)c2cccs2)CC1)c1cc2ccccc2s1
+38,9,O=C(NCCSc1c[nH]c2ccccc12)c1ccccc1NCc1cccs1
+38,10,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,11,CCOC(=O)C1=C(C)Oc2ncc(C=O)c(O)c2C1c1ccccc1
+38,12,CCCC1C(C)=CC(O)C2C(C)=CC(C)CC2C(O)C(O)C(C)C1O
+38,13,CCCC12C=CC(=O)C(C)C13OC3C(O)C(C)C(O)C(O)C(O)C(C)=C2
+38,14,CCCC(C)(C)C(C)(C)C
+38,15,CCCCC(C)(C)C
+38,16,CCCCC(C)(C)C
+38,17,CCCCC(C)(C)C
+38,18,CCCCC(C)(C)C
+38,19,CCCC(C)(C)C
+38,20,C[NH3+]
+39,0,CS
+39,1,CS
+39,2,CS
+39,3,CS
+39,4,CS
+39,5,CS
+39,6,CS
+39,7,CSc1ccc(NCCNC2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1
+39,8,COc1ccc(C(=O)N2CCC(NCc3ccc(SC)cc3)CC2)cc1
+39,9,COc1ccc(CNC(=S)Nc2ccc(OC)c(OC)c2)cc1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCOc1ccc(C(F)(F)F)cc1OC
+39,12,CCCc1cc(O)c(O)cc1Cl
+39,13,CCCC(C)(C)C(C)(O)C(F)(F)F
+39,14,CCCC(C)(C)C
+39,15,CCCC(C)(C)C
+39,16,CCCC(C)(C)C
+39,17,CCCC(C)(C)C
+39,18,CCCC(C)(C)C
+39,19,CCC(C)(C)C
+39,20,C[NH3+]
+40,0,CS
+40,1,CS
+40,2,CS
+40,3,CS
+40,4,CS
+40,5,CS
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+40,7,COc1ccc(NC(=O)NCCN2CCCN(c3ccc(Sc4ccccc4)cc3)CC2)cc1
+40,8,COc1ccc(NC(=O)NCCSc2nc3ccccc3[nH]2)cc1OC
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+40,10,CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
+40,11,CCCCN1CC(O)C(C)(C)NC1c1ccccc1
+40,12,CCCCOP(=O)(O)O
+40,13,CCCCO
+40,14,CCCC(C)(C)C
+40,15,CCCC(C)(C)C
+40,16,CCCC(C)(C)C
+40,17,CCCC(C)(C)C
+40,18,CCCC(C)(C)C
+40,19,C[NH3+]
+40,20,C[NH3+]
+41,0,CS
+41,1,CS
+41,2,CS
+41,3,N[SH](=O)=O
+41,4,N[SH](=O)=O
+41,5,NS(=O)(=O)Nc1ccc(NC(=O)CNCCCNCCCNCCCNC(=O)CCc2ccc(NC3CCNCC3)cc2)cc1
+41,6,NS(=O)(=O)c1ccc(NC(=O)NCCCCNCC2CCN(CCCCCCNC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)cc1
+41,7,NC(=O)Nc1ccc(C(=O)NC2CCN(CCCCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc1
+41,8,NC(=O)Nc1ccc(C(=O)N2CCC(C(=O)NCCCCCC3CCNCC3)CC2)cc1
+41,9,CC(=O)N1CCC(C(=O)NC(CCCCCC(=O)NO)C(=O)NC2CCCCC2)CC1
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,CC1=CC(=O)C(O)C2(C)CC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC12
+41,12,CCCC1(CCCCCC(C)(C)O)C=CC(C)(O)C(C)(C(=O)CC)C1C(C)=O
+41,13,CCC(=O)C(C)(C)C(C)C(C)C(C)CC(C)CC(C)C(=O)C(C(C)C)C(C)C(=O)O
+41,14,CCC(=O)C(C)(C)C(C)(C)C(C)(C)C(C)CC(C)(C)C(=O)C(C)C
+41,15,CC1CCC=CCC2OC2C2(C(C)(C(C)(C)C)C(C)(C)C(C)(C)C(=O)C(C)(C)C)OC12C
+41,16,CC(C)(C)C(=O)C(C)(C)C(C)(C)C(C)(C1C2OC2CC=CCCC2(C)OC12C)C(C)(C)C
+41,17,CCC(C)(C)C(C)(C)C(C)(C)C
+41,18,CCC(C)(C)C(C)(C)C(C)(C)C
+41,19,C[NH3+]
+41,20,C[NH3+]
+42,0,CS
+42,1,CS
+42,2,CS
+42,3,CS
+42,4,CS
+42,5,CS
+42,6,CS(=O)(=O)N1CCC(NC2CCN(CCN3CCN(c4ccccc4)CC3)CC2)CC1
+42,7,CS(=O)(=O)N1CCC(NC2CCN(Cc3cn4ccsc4n3)CC2)CC1
+42,8,CS(=O)(=O)N1CCC(NCC2CCN(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1
+42,9,CS(=O)(=O)N1CCC(CN2CCN(c3ccccn3)CC2)CC1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,S=C(SCc1ccc(Cl)cc1)N1CCOCC1
+42,12,C=C(Cl)C(C)(C)OC
+42,13,CC(C)(Cl)C(Cl)C(Cl)(Cl)Cl
+42,14,CCC(C)(Cl)C(C)(Cl)Cl
+42,15,CCC(C)(C)Cl
+42,16,CCC(C)(C)Cl
+42,17,CCC(C)(C)Cl
+42,18,CCC(C)(C)Cl
+42,19,CCC(C)(C)Cl
+42,20,CCCl
+43,0,CS
+43,1,CS
+43,2,CS
+43,3,CS
+43,4,CS
+43,5,CS
+43,6,CS
+43,7,CS(=O)(=O)Nc1ccc(NC2CCN(c3ccccc3)CC2)cc1
+43,8,CSc1ccc(NC(=O)NCC2CCNCC2)cc1
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+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,COC(c1ccccc1)P(=O)(O)O
+43,12,C=CC(C)O
+43,13,CCC(C)(C)F
+43,14,CCC(C)(C)C
+43,15,CCC(C)(C)C
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+43,18,CCC(C)(C)C
+43,19,CC(C)C(C)(C)C
+43,20,CCC(C)(C)C
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+44,1,CS
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+44,3,CS
+44,4,CS
+44,5,CS
+44,6,CS
+44,7,CS(=O)(=O)c1cccc(NCCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
+44,8,CSc1cccc(NC(=O)CCc2ccccc2)c1
+44,9,O=C(CCNC(=O)c1ccccc1)Nc1ccccc1
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+44,12,C=CC=O
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+44,15,CCCCC=O
+44,16,CCCCCC(C)(C)C
+44,17,CCCCCC(C)(C)C
+44,18,CCCCCC(C)(C)C
+44,19,CCCCCC(C)(C)C
+44,20,C[NH3+]
+45,0,CS
+45,1,CS
+45,2,CS
+45,3,CS
+45,4,CS
+45,5,C[SH](=O)=O
+45,6,CS(=O)(=O)c1ccc(NCCNCCNCCNC(=O)NCCCCNC(=NCCCCNC(=N)NCCCCC2CCNCC2)NC2CCNCC2)cc1
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+45,8,CN(C)CCCNC(=O)C1CCN(C2CCN(CCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)CC1
+45,9,CN(C)CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)(CCO)CC(O)c1nc(C(=O)NCc2ccccc2Cl)co1
+45,12,CCCC(C)C12OC1(C)C(C(=O)O)C(OC1OC(CO)C(O)C(O)C1O)C2C
+45,13,CCCCC(C)(C)C12OC1(C)C1OC1=C(C)C2=O
+45,14,CCCC(C)(C)C(C)(C)C12OC1(C)C1OC1=C(C)C2=O
+45,15,CC(C)(C)CC(C)(C)C(C)(C)C(C)(C)CC1CO1
+45,16,CCCC(C)(C)C(C)(C)C(C)(C)C
+45,17,CCCC(C)(C)C(C)(C)C(C)(C)C
+45,18,CCCC(C)(C)C(C)(C)C(C)(C)C
+45,19,CCCC(C)(C)C
+45,20,C[NH3+]
+46,0,CS
+46,1,CS
+46,2,CS
+46,3,CS
+46,4,CS
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+46,6,Cn1cc(CNC(=O)NCCNC2CCN(c3ccc(-c4ccccc4)cc3)CC2)cn1
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+46,9,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)[nH]2)cc1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)C(C)Oc1ccc2ccc(=O)oc2c1C
+46,12,CCC(=O)C(C)(C)C(C)(O)c1ccccc1F
+46,13,CCC(C)(C(=O)O)C(C)(C)C(C)=O
+46,14,CCC(C)(C)C(C)(C)C(C)(C)O
+46,15,CCC(C)(C)C(C)(C)C
+46,16,CCC(C)(C)C
+46,17,CCC(C)(C)C
+46,18,CCC(C)(C)C
+46,19,C[NH3+]
+46,20,C[NH3+]
+47,0,CS
+47,1,CS
+47,2,CS
+47,3,CS
+47,4,N[SH](=O)=O
+47,5,N[SH](=O)=O
+47,6,NS(=O)(=O)Nc1ccc(CCNCC(NC(=O)CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCC2)c2ccccc2)cc1
+47,7,NS(=O)(=O)c1ccc(NCCCNC(=O)CCc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1
+47,8,NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1
+47,9,CN(CCCC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ncc([N+](=O)[O-])n1C
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CC(C)(O)CCC(C)(c1ccccc1F)C(C)(C)C(=O)O
+47,12,CC(C)(C)CC(C)(C)[N+](C)(C)CC(C)(C)C
+47,13,CC(C)(C)CC(C)(C)C(C)(C)C(C)(C)O
+47,14,CCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)O
+47,15,CC(C)(C)C(C)(C)C(C)(C)C
+47,16,CCC(C)(C)C(C)(C)C
+47,17,CCC(C)(C)C(C)(C)C
+47,18,CCC(C)(C)C(C)(C)C
+47,19,C[NH3+]
+47,20,C[NH3+]
+48,0,CS
+48,1,CS
+48,2,CS
+48,3,CS
+48,4,CS
+48,5,CS
+48,6,CS
+48,7,CSc1ccc(CNCCN2CCNCC2)cc1
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+48,9,Oc1ccc(CCNC(=S)c2ccccc2)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,CCCCC(C)(C)C
+48,12,CCCCC(C)(C)C
+48,13,CCCCC(C)(C)C
+48,14,CCCC(C)(C)C
+48,15,CCCC(C)(C)C
+48,16,CCCC(C)(C)C
+48,17,CCCC(C)(C)C
+48,18,CCCC(C)(C)C
+48,19,CCCC(C)(C)C
+48,20,C[NH3+]
+49,0,CS
+49,1,CS
+49,2,CS
+49,3,CS
+49,4,CS
+49,5,CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCNc1ccc(NS(C)(=O)=O)cc1
+49,6,CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCNc1ccc(NS(C)(=O)=O)cc1
+49,7,CS(=O)(=O)Nc1ccc(NCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCc2ccc(NCCNCc3ccc4ccccc4c3)cc2)cc1
+49,8,CS(=O)(=O)Nc1ccc(NCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCc2ccc(NCCNCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
+49,9,CN(C)C=NCCNCCNCc1ccc(NCc2ccc3cc(OCCCCCCNc4ccnc5cc(Cl)ccc45)ccc3c2)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(C)(O)c1cn(CCNCc2ccc(Cl)c(COc3ccc(C(F)(F)F)cc3)c2)nn1
+49,12,CC(C)=CCc1cc(C=Cc2cc(C=CC(C)(C)O)cc(Cl)c2O)ccc1O
+49,13,CC(C)(O)CCOP1(=O)NCC(Cl)C(c2cccc(Cl)c2)O1
+49,14,CCC(C)(C)COP(=O)(O)O
+49,15,CC(C)(CCl)CC1CO1
+49,16,CCCC(C)(C)CCl
+49,17,CCCC(C)(C)CCl
+49,18,CCCC(C)(C)C
+49,19,CCCC(C)(C)C
+49,20,C[NH3+]
+50,0,CS
+50,1,CS
+50,2,CS
+50,3,CS
+50,4,CS
+50,5,CS
+50,6,CS
+50,7,CSc1ccc(NC(=O)NC2CCN(Cc3cncn3C)CC2)cc1
+50,8,CSc1ccc(NC(=O)NC2CCN(c3cc(-c4cccnc4)ncn3)CC2)cc1
+50,9,O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cnn2cccnc12
+50,10,CNCC(O)C(N)C(=O)O
+50,11,C=CCN(C)C1(C)C(=O)OC1=O
+50,12,C=CC(C)(O)C(Cl)(Cl)Cl
+50,13,CCCC(Cl)(Cl)C(Cl)C(C)(C)O
+50,14,CCCC(C)(Cl)Cl
+50,15,CCCC(C)(Cl)Cl
+50,16,CCC(C)(C)Cl
+50,17,CCC(C)(C)Cl
+50,18,CCCl
+50,19,CCCl
+50,20,C[NH3+]
+51,0,CS
+51,1,CS
+51,2,CS
+51,3,CS
+51,4,NS
+51,5,N[SH](=O)=O
+51,6,N[SH](=O)=O
+51,7,NS(=O)(=O)c1cccc(NCCNC(=O)CNC(=O)c2ccccc2)c1
+51,8,NC(=O)CNCCNC(=O)c1cn2c(n1)CN(C1CCCCC1)CC2
+51,9,N=C(NCCNC(=O)CN)NC1CCCCC12CCCCC2
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CCC(CC)NC(=O)C(O)C(C)C
+51,12,CCC(CC)(OC(C)=O)C(C)O
+51,13,CCC(C)(C(=O)O)C(C)C
+51,14,CCC(C)(C)C(C)(C)C
+51,15,CCC(C)(C)C
+51,16,CCC(C)(C)C
+51,17,CCC(C)(C)C
+51,18,CCC(C)(C)C
+51,19,CCC(C)(C)C
+51,20,C[NH3+]
+52,0,CS
+52,1,CS
+52,2,CS
+52,3,CS
+52,4,CS
+52,5,CS
+52,6,CS
+52,7,CSc1ccc(CCNC(=O)CNc2ccc(CN3CCN(C(=O)C4CCN(C(=O)c5ccccc5)CC4)CC3)cc2)cc1
+52,8,O=C(CCCNC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1)NO
+52,9,O=C(CCCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1)NO
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,CCCCCCCCC(=O)c1cc2c(cc1O)OCCCO2
+52,12,CCCCCCCC1(C)SC(=O)C=C1O
+52,13,CCCCCCC(C)(C)C1(C)SC(=O)C(O)=C1O
+52,14,CCCCCCC(C)(C)C1(C)SC(=O)C(C)=C1O
+52,15,CCCCCC(C)(C)C(C)(C)C(C)(C)C
+52,16,CCCCCC(C)(C)C(C)(C)C(C)(C)C
+52,17,CCCCC(C)(C)C(C)(C)C(C)(C)C
+52,18,CCCCC(C)(C)C(C)(C)C
+52,19,C[NH3+]
+52,20,C[NH3+]
+53,0,CS
+53,1,CS
+53,2,CS
+53,3,CS
+53,4,CS
+53,5,CS
+53,6,CS(=O)(=O)Nc1ccc(NC(=O)NC2CCN(C3CCN(C(=O)c4cccs4)CC3)CC2)cc1
+53,7,CS(=O)(=O)Nc1ccc(NC(=O)NC2CCN(c3nccn3C3CCNCC3)CC2)cc1
+53,8,NS(=O)(=O)c1ccc(NC(=O)NC2CCN(S(=O)(=O)c3cn(-c4ccccc4)cn3)CC2)cc1
+53,9,NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
+53,10,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,11,COC(=O)c1c(F)c(OC)c(OC)c2c3c(oc12)C(=O)C(=O)c1ccccc1-3
+53,12,CC1(C)OC(=O)C(O)C(O)C1=O
+53,13,CC(C)(OC(=O)C(F)(F)F)C(=O)O
+53,14,CC(C)(OC(=O)C(Cl)(Cl)Cl)C(=O)O
+53,15,CC(C)(Cl)C(=O)Cl
+53,16,CC(=O)C(C)(C)Cl
+53,17,CC(Cl)(Cl)C(C)(C)C(Cl)(Cl)Cl
+53,18,CC(Cl)(Cl)C(C)(C)C(Cl)(Cl)Cl
+53,19,CC(Cl)(Cl)C(C)(C)C(Cl)(Cl)Cl
+53,20,C[NH3+]
+54,0,CS
+54,1,CS
+54,2,CS
+54,3,CS
+54,4,CS
+54,5,CS
+54,6,C[SH](=O)=O
+54,7,C[SH](=O)=O
+54,8,CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3C4CCCC3CCC4)cc2)cc1
+54,9,CN(C)c1ccc(CN2C3CCCC2CC(NC(=O)NS(=O)(=O)c2cccs2)C3)cc1
+54,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,11,Cc1ccc(C)c2oc(C(=O)Oc3ccc(Cl)cc3)cc12
+54,12,CCc1cc(Cl)cc(Cl)c1OC(=O)C(C)(O)C(F)(F)F
+54,13,CCC1(C)OC(=O)C(C)(O)C(O)C1(C)C
+54,14,CCC1(C)OC(=O)CC(C)(O)C1(C)C
+54,15,CCC(C)(C)C(C)(C)Cl
+54,16,CCC(C)(C)C(C)(C)Cl
+54,17,CCC(C)(C)C(C)(C)Cl
+54,18,CCC(C)(C)Cl
+54,19,CCC(C)(C)Cl
+54,20,C[NH3+]
+55,0,CS
+55,1,CS
+55,2,CS
+55,3,CS
+55,4,CS
+55,5,CS
+55,6,CSc1ccc(N2CCN(CCNCC3CCN(C(=O)c4cn5c(n4)CN(c4ccccc4)C(=O)C5)CC3)CC2)cc1
+55,7,CN1CCN(c2ccc(CNC3CCN(CCCN4CCN(c5nc6ccccc6[nH]5)CC4)CC3)cc2)CC1
+55,8,COc1ccc2[nH]c(CN3CCN(Cc4cn(CC(=O)N5CCN(c6ccccc6)CC5)cn4)CC3)nc2c1
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+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
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+55,15,CCCC(C)(C)C(C)(C)C(C)(C)C
+55,16,CCC(C)(C)C(C)(C)C
+55,17,CCC(C)(C)C(C)(C)C
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+55,19,CCC(C)(C)C(C)(C)C
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+56,0,CS
+56,1,CS
+56,2,CS
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+56,5,CS(=O)(=O)c1ccc(NCCNCCNC(=O)CNC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
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+56,9,O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)Nc1nnc(COc2ccccc2)o1
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
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+56,16,CCCC(C)(C)C(C)(C)C(C)(C)C
+56,17,CCCC(C)(C)C(C)(C)C(C)(C)C
+56,18,CCCC(C)(C)C
+56,19,C[NH3+]
+56,20,C[NH3+]
+57,0,CS
+57,1,CS
+57,2,CS
+57,3,CS
+57,4,CS
+57,5,CS
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+57,11,O=C(CCc1ccccc1)c1ncccc1O
+57,12,C=CC(C)(C)C(C)(C)C
+57,13,C=CC(C)(C)C
+57,14,CC(C)(C)CCc1ccccc1
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+57,16,CCCC(C)(C)C
+57,17,CCCC(C)(C)C
+57,18,CCCC(C)(C)C
+57,19,CCCC(C)(C)C
+57,20,CCCC(C)(C)C
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+58,11,COC(=O)CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+58,12,CCOC(=O)C(C)(C)C(=O)c1ccccc1O
+58,13,CC(C)(C(=O)Cc1cc(O)c(O)cc1O)C(=O)c1ccccc1O
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+58,17,Cc1ccc(CC(C)(C)C)c(C)c1C
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+58,19,C[NH3+]
+58,20,C[NH3+]
+59,0,CS
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+59,3,CS
+59,4,CS
+59,5,CS
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+59,7,CS(=O)(=O)c1ccc(NC2CCN(C(=O)Nc3ccc4[nH]cnc4c3)CC2)cc1
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+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1c(Cl)c(Cl)c(OC(C)=O)c(C(C)C)c1Cl
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+59,13,CCOC(C)(C)Cl
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+61,0,CS
+61,1,CS
+61,2,CS
+61,3,CS
+61,4,CS
+61,5,CS
+61,6,CS(=O)(=O)Nc1ccc(CNC2CCN(CCNC(=O)CNC(=O)c3ccc(-n4ccc5ccccc54)cc3)CC2)cc1
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+61,20,CCCC(C)(C)C(C)(C)C(C)(C)C
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+63,14,CCCCCC(C)(C)C(C)=O
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+63,19,Cc1nncc(C(C)C)c1CC(C)C
+63,20,Cc1nncc(C(C)C)c1CC(C)C
+64,0,CS
+64,1,CS
+64,2,CS
+64,3,CS
+64,4,CNC(=O)CNCNCCNCc1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
+64,5,NC(=O)NCCNCCNCCNc1ccc(N2CCNCC2)cc1
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+64,19,CCc1c(C)cnnc1C
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+65,17,CCCCC(C)(C)C
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+65,20,C[NH3+]
+66,0,CS
+66,1,CS
+66,2,CS
+66,3,CS
+66,4,CS
+66,5,CS
+66,6,CS
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+66,13,CCCCOP1(=O)OC(C)CC(C)N1C(C)(C)C
+66,14,CCCC12C=C3OC(C)(C)C(C)(C)CC3C3OC3(C)CC3OC3C1(C)O2
+66,15,CCCC12OC1=C(C)C1OC1C1OC1(C)C(C)(C)C1OC12C
+66,16,CCCC(C)(C)C1(C)C=C2OC2C(Cl)C2(C)OC2CC2(C)OC21C
+66,17,CCCC(C)(C)C(C)(C)C(C)(C)C
+66,18,CCCC(C)(C)C(C)(C)C
+66,19,CCCC(C)(C)C(C)(C)C
+66,20,C[NH3+]
+67,0,CS
+67,1,CS
+67,2,CS
+67,3,CS
+67,4,CS
+67,5,C[SH](=O)=O
+67,6,C[SH](=O)=O
+67,7,C[SH](=O)=O
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+67,9,COC(=O)CNCCNC(=N)NCC1CCCCC1
+67,10,COC(=O)CCNC(N)=NO
+67,11,CC(C)(C)OCCNC(CO)CO
+67,12,CCCCCOCC(O)CO
+67,13,CCCCCCOC(C)(C)C
+67,14,CCCCCC(C)(O)C(C)(C)O
+67,15,CCCCC(C)(O)C(C)(C)O
+67,16,CCCCC(C)(C)C
+67,17,CCCCC(C)(C)C
+67,18,CCCCC(C)(C)C
+67,19,C[NH3+]
+67,20,C[NH3+]
+68,0,CS
+68,1,CS
+68,2,CS
+68,3,CS
+68,4,CS
+68,5,NS(=O)(=O)c1ccc(NCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCc2ccc(NC(=O)CNCCCNCc3ccc(NC(=O)NCCCNCCCNCc4ccc(NCCCNCCCNCc5ccc(NCCCNCCCNCc6ccc(NCc7ccc(NC(=O)Nc8ccc(C(F)(F)F)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
+68,6,N=C(N)Nc1ccc(NC(=O)NCCCCCC(=O)NCCCN2CCC(NCCNCCNCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
+68,7,NC(=O)c1cccc(NCCNCCNC2CCN(CCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c1
+68,8,CC(=O)c1cccc(NCCNCC2CCN(CCN3CCN(C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c1
+68,9,CC(=O)c1cccc(CN2CCN(CCNc3ccc(C(=O)Nc4ccc(C(F)(F)F)cc4)cn3)CC2)c1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)c1cc2c(CN3CCN(Cc4cccc(Cl)c4)CC3)cc(C(=O)NC(C)(C)C)cc2nc1O
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+68,13,CCCC(C)CC(C)(C)c1c(Cl)c2c(c(O)c1C(=O)OC)C1OC(OC)C1(CCCl)O2
+68,14,CCCCC(C)(C)C(Cl)(CCC(C)(C)CO)C(=O)Oc1c(Cl)cccc1Cl
+68,15,CCCC(C)(C)C(C)(C)CC(C)(C)CCl
+68,16,CCCC(C)(C)C(C)(C)CC(C)(C)CCl
+68,17,CCCCC(C)(C)C(C)(C)CCCl
+68,18,CCCCC(C)(C)C(C)(C)C(C)(C)C
+68,19,C[NH3+]
+68,20,C[NH3+]
+69,0,CS
+69,1,CS
+69,2,CS
+69,3,CS
+69,4,CS
+69,5,CS
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+69,7,CS(=O)(=O)c1ccc(NCNCCNc2nc3ccccc3n2CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
+69,8,CS(=O)(=O)Nc1ccc(NCn2cnc3c(NCc4ccc(NC(=O)c5ccccc5)cc4)ncnc32)cc1
+69,9,CN(C)c1ccc(Nc2nc3ccc(NC(=O)CN4CCN(Cc5ccc(Cl)cc5)CC4)cc3s2)cc1
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+69,11,CCN(CC)c1c(Nc2cccc(Cl)c2C)c(=O)c1=O
+69,12,CCc1c(C)c2cc(Cl)c(N)c(Cl)c2oc1=O
+69,13,CCC1=C(C)CC2OC23C(C)=CC(=O)OC3C2(O)OC2(C)C2(Cl)OC12
+69,14,CC1=C2OC23OC32OC23OC3(C)C(O)C2(O)OC2(Cl)C1C1CO1
+69,15,CC1OC(Cl)(C(C)(Cl)CC2CO2)SC1C
+69,16,CCCC(C)(Cl)C1(Cl)OC(C)C(C)S1
+69,17,CCCCl
+69,18,CCCCl
+69,19,CCCCl
+69,20,C[NH3+]
+70,0,CS
+70,1,CS
+70,2,CS
+70,3,CS
+70,4,CS
+70,5,CS
+70,6,CS(=O)(=O)Nc1ccc(NCNC2CCN(c3nc4ccccc4[nH]3)CC2)cc1
+70,7,CSc1cccc(NC(=O)NCNC2CCN(S(=O)(=O)c3ccccc3)CC2)c1
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+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,CCOP(=O)(OCC)C(O)P(=O)(O)O
+70,12,CCCOP(=O)(O)OP(=O)(O)O
+70,13,CCCOP(=O)(O)O
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+70,16,CCC(C)(C)O
+70,17,CCC(C)(C)O
+70,18,CCC(C)(C)C
+70,19,CCC(C)(C)C
+70,20,C[NH3+]
+71,0,CS
+71,1,CS
+71,2,CS
+71,3,CS
+71,4,CS
+71,5,NS
+71,6,NS(=O)(=O)Nc1ccc(Nc2ccc(Nc3nc4ccccc4[nH]3)c(Nc3ccc(-c4cn5c(n4)CNCC5)cc3)c2)cc1
+71,7,NS(=O)(=O)c1ccc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
+71,8,NS(=O)(=O)c1ccc(-n2ccnc2CN2CCN(c3ccccc3)CC2)cc1
+71,9,CN1CCN(c2ccc(-c3cc4ccccc4s3)cc2)CC1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cc1cc(=O)c(-c2ccc(Cl)cc2)c(C)n1C
+71,12,Cc1c(C)[n+]([O-])c2ccccc2[n+]1C
+71,13,CC(C)(Cl)c1cc(Cl)c(Cl)c(Cl)c1
+71,14,CC(C)(Cl)c1cc(Cl)c(Cl)c(Cl)c1
+71,15,CC(C)(Cl)c1cc(Cl)c(Cl)c(Cl)c1
+71,16,CC(C)(Cl)c1ccccc1
+71,17,CC(C)(Cl)c1ccc(Cl)c(Cl)c1
+71,18,Cc1ccc(C(C)(C)Cl)cc1Cl
+71,19,Cc1ccc(C(C)(C)Cl)cc1Cl
+71,20,CC(C)(Cl)c1cccc(Cl)c1
+72,0,CS
+72,1,CS
+72,2,CS
+72,3,CS
+72,4,CS
+72,5,C[SH](=O)=O
+72,6,CS(=O)(=O)Nc1ccc(NC2CCN(S(=O)(=O)c3cccs3)CC2)cc1
+72,7,CSc1ccc(NC(=O)NC2CCn3ccnc3C2)cc1
+72,8,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccncc1
+72,9,O=C(Nc1ccccc1Br)c1ccncc1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,C=CC(O)c1ccccc1Cl
+72,12,C=CC(C)(O)C(Cl)(Cl)Cl
+72,13,CCC(C)(C)O
+72,14,CCC(C)(Cl)Cl
+72,15,CCC(C)(Cl)Cl
+72,16,CCC(C)(Cl)Cl
+72,17,CC(C)(C)Cl
+72,18,CC(C)(C)Cl
+72,19,CC(C)(C)Cl
+72,20,C[NH3+]
+73,0,CS
+73,1,CS
+73,2,CS
+73,3,CS
+73,4,CS
+73,5,CS(=O)(=O)Nc1ccc(NCNC2CCN(CCN3CCN(C4CCN(Cc5ccccc5)CC4)CC3)CC2)cc1
+73,6,CS(=O)(=O)Nc1ccc(NCNC2CCN(CC3CCn4ccnc4C3)CC2)cc1
+73,7,CN1CCN(CCNC2CCN(C(=O)NCc3cn4c(n3)CCCC4)CC2)CC1
+73,8,CNC(=O)NC1CCN(CCNC(=O)c2cn(C)cn2)CC1
+73,9,CC(CNC1CCN(C(=O)c2ccn[nH]2)CC1)NCC(F)(F)F
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(CO)NC(C)(C(F)(F)F)C(F)(F)F
+73,12,CCCC(O)C(C)(C)O
+73,13,CCCC(C)(C)F
+73,14,CCCC(C)(C)F
+73,15,CCC(C)(C)C
+73,16,CCC(C)(C)C
+73,17,CCC(C)(C)C
+73,18,CCC(C)(C)C
+73,19,CCC(C)(C)C
+73,20,C[NH3+]
+74,0,CS
+74,1,CS
+74,2,CS
+74,3,CS
+74,4,CS
+74,5,CS(=O)(=O)Nc1ccc(NCNC2CCN(CCNCc3ccc(Nc4nc5c6c(ccc5[nH]4)CN(C4CCN(Cc5ccccc5)CC4)CC6)cc3)CC2)cc1
+74,6,NS(=O)(=O)c1ccc(NCNCCNC2CCN(c3nc4ccc(-c5ccccc5)cc4[nH]3)CC2)cc1
+74,7,NS(=O)(=O)c1ccc(NCNc2nc3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3[nH]2)cc1
+74,8,NS(=O)(=O)c1ccc(NC2CCN(CCn3cnc4ccc(-c5cccs5)cc4c3=O)CC2)cc1
+74,9,CN1CCN(C(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CC1=C(C(=O)Nc2ccccc2)C(c2cc3ccccc3nc2Cl)C(C(=O)N2CCCC2)=C(C)N1
+74,12,CC1=C(O)C2OC(=O)C(C)C2CCC2(C)OC2CC1
+74,13,CC1=C(O)C2(OC(C)C(C)C3(C)OC32)C2(C)OC23OC3C2(C)OC2C2OC12
+74,14,CC1=C2CC(C)(C)C(C)(C)OC2CCC2OC2(C)CC2OC12C
+74,15,CCC1(C)C=C(C)C2OC2C2OC2(C)C(O)C2OC21C
+74,16,CCC(C)C
+74,17,CCC(C)(C)C(C)(C)C
+74,18,CCC(C)(C)C(C)(C)C
+74,19,CCC(C)(C)C
+74,20,CCC(C)(C)C
+75,0,CS
+75,1,CS
+75,2,CS
+75,3,CS
+75,4,CS
+75,5,CS(=O)(=O)NCNCNc1ccc(Nc2nc3ccc4nc[nH]c4c3[nH]2)cc1
+75,6,CS(=O)(=O)Nc1ccc(NCNc2nc3cc(S(=O)(=O)N4CCN(c5ccccc5)CC4)ccc3[nH]2)cc1
+75,7,CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1
+75,8,CS(=O)(=O)Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1
+75,9,CS(=O)(=O)Nc1ccccc1NC(=O)c1cccs1
+75,10,CNC(=O)Nc1ccccc1F
+75,11,COC(=O)Nc1cc(=O)c2c(F)cccc2o1
+75,12,CC=C(C)O
+75,13,CCOC(=O)C(C)(O)C(F)(F)F
+75,14,CCOC(C)(O)C(F)(F)F
+75,15,CCOC(C)=O
+75,16,CCOC(C)=O
+75,17,CCO
+75,18,CC(C)(C)Cl
+75,19,CC(C)(C)Cl
+75,20,C[NH3+]
+76,0,CS
+76,1,CS
+76,2,CS
+76,3,CS
+76,4,CS
+76,5,CS
+76,6,CSc1ccc(NC(=O)NCCCNCc2ccc(-c3ccccc3)cc2)cc1
+76,7,CSc1ccc(NC(=O)CCNCc2cccs2)cc1
+76,8,CSc1ccc(CNCCCN2CCN(c3ccccc3)CC2)cc1
+76,9,CSc1ccc(C=CC(=O)c2ccccc2)cc1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,C=C1CCCC2OC2(C)CCC1C
+76,12,C=C1CC(C)=C(C)CCC2OC2(C)C2OC12
+76,13,CC1(C)OC12OC21CO1
+76,14,CCCC(C)(C)C
+76,15,CCCC(C)(C)C
+76,16,CCCC(C)(C)C
+76,17,CCCC(C)(C)C
+76,18,CCCCC(C)(C)C
+76,19,CCCCC(C)(C)C
+76,20,CCCCC(C)(C)C
+77,0,CS
+77,1,CS
+77,2,CS
+77,3,CS
+77,4,CS
+77,5,CS
+77,6,C[SH](=O)=O
+77,7,CS(=O)(=O)c1ccc(NCCNCC2CCN(CCSc3nccn3-c3ccccc3)CC2)cc1
+77,8,CS(=O)(=O)c1ccc(NCCNCCSc2nc(-c3ccccc3)c[nH]2)cc1
+77,9,O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccs1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,COC(=O)CCC(C)(O)c1ccccc1Cl
+77,12,CCCCC(C)(C)C(C)(O)CCl
+77,13,CCCCC(C)(C)C(C)(C)O
+77,14,CCCCC(C)(C)C
+77,15,CCCCC(C)(C)C
+77,16,CCCC(C)(C)C
+77,17,CCCC(C)(C)C
+77,18,CCCC(C)(C)C
+77,19,CCCC(C)(C)C
+77,20,C[NH3+]
+78,0,CS
+78,1,CS
+78,2,CS
+78,3,CS
+78,4,C[SH](=O)=O
+78,5,C[SH](=O)=O
+78,6,CS(=O)(=O)c1ccc(NCCNC(=O)CN2CCC(N3CCc4ccccc4C3)CC2)cc1
+78,7,CS(=O)(=O)c1ccc(NCCNC(=O)C2CCN(C3CCN(C(=O)c4cccs4)CC3)CC2)cc1
+78,8,CN(C)CCNC(=O)CN1C2CCCC1CC(n1cccc1)C2
+78,9,CC(C)CNC(=O)CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CCCC(C)(C)OC(=O)c1ccc(F)c(F)c1
+78,12,CCCC(C)(C)C(C)(O)C(=O)O
+78,13,CCCC(C)(C)C(C)(C)C(=O)O
+78,14,CCCC(C)(C)C
+78,15,CCCC(C)(C)C
+78,16,CCCC(C)(C)C
+78,17,CCCC(C)(C)C
+78,18,CCCC(C)(C)C
+78,19,C[NH3+]
+78,20,C[NH3+]
+79,0,CS
+79,1,CS
+79,2,CS
+79,3,CS
+79,4,C[SH](=O)=O
+79,5,CS(=O)(=O)Nc1ccc(NCCNCCNCc2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1
+79,6,CS(=O)(=O)c1ccc(NCCNCCn2cnc3ccccc32)c(NCCNCCn2ccnc2-c2ccccc2)c1
+79,7,CS(=O)(=O)c1ccc(NCCNCc2cn3cnc4ccccc4c3n2)cc1
+79,8,Cn1cc(CNCCCn2cnc3ccccc3c2=O)cn1
+79,9,COc1cc(C(=O)NCCc2cccs2)cc(OC)c1OC
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCC(C)(C)c1cc(=O)cccc1C
+79,12,CCCC1(C)SC(=O)C(C)=C1O
+79,13,CC(C)(C)CC1CO1
+79,14,CCCC(C)(C)C
+79,15,CCCC(C)(C)C
+79,16,CCCC(C)(C)C
+79,17,CCCC(C)(C)C
+79,18,CCCC(C)(C)C
+79,19,CCCC(C)(C)C
+79,20,C[NH3+]
+80,0,CS
+80,1,CS
+80,2,CS
+80,3,CS
+80,4,CS
+80,5,CS
+80,6,C[SH](=O)=O
+80,7,CSc1ccc(NC(=O)NCCCNC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1
+80,8,CSc1ccc(NC(=O)CN2CCC(C(=O)NCc3cccs3)CC2)cc1
+80,9,O=C(Nc1ccccc1C(=O)NCc1cccs1)c1cccs1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(O)c(C(=O)C=CC(=O)O)c1
+80,12,CCOC(=O)C1(C)SC(O)C(C)=C1C
+80,13,CCCC1(C)SC(=O)C(C)=C1O
+80,14,CCCC(C)(C)C1(C)SC(=O)C(C)=C1O
+80,15,CCCC(C)(C)C1(C)SC(=O)C(C)=C1O
+80,16,CCCC(C)(C)C
+80,17,CCCC(C)(C)C
+80,18,CCCC(C)(C)C
+80,19,CCCC(C)(C)C
+80,20,C[NH3+]
+81,0,CS
+81,1,CS
+81,2,CS
+81,3,CS
+81,4,CS
+81,5,CS
+81,6,CS
+81,7,CSc1cccc(NC(=O)NCNC2CCN(Cc3ccc(C(=O)NCC4CCN(Cc5ccccc5)CC4)cc3)CC2)c1
+81,8,O=C(Nc1ccc(NC2CCN(C(=O)c3ccc(Nc4ncc5cc[nH]c5n4)cc3)CC2)cc1)Nc1cccc2ccccc12
+81,9,COc1cccc(NC(=O)Nc2ccc(-c3nc4ccccc4n3C(=O)N(C)C3CCCCC3)cc2)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,CCOc1cc2nc(C(=O)OC(C)C)nc(Nc3cc(C(N)=O)ccc3Cl)c2cc1OCC
+81,12,CCOC1=CC2(CC3(C=CC24C=CC(C)(C)C(C)C4C)CC(C)=C(C)C=C3C)C2(OC)C(=C1OC)OC(C)(C(C)CO)CC2c1cccc(Cl)c1
+81,13,CCOCC(Cl)C(C)(C)O
+81,14,CCCCOC(C)(C)C(C)(C)O
+81,15,CCCCOC(C)(C)C(C)(C)C
+81,16,CCCC(C)(C)C(C)(C)C(C)(C)O
+81,17,CCCC(C)(C)C(C)(C)C(C)(C)C
+81,18,CCCC(C)(C)C(C)(C)C
+81,19,CCCC(C)(C)C
+81,20,C[NH3+]
+82,0,CS
+82,1,CS
+82,2,CS
+82,3,CS
+82,4,CS
+82,5,CS
+82,6,CS
+82,7,CSc1ccc(CNc2ccc(NC3CCN(c4ccccc4)CC3)cc2)cc1
+82,8,CSc1ccc(CN2CCC(NC(=O)c3cccs3)CC2)cc1
+82,9,c1coc(-c2ccc(NCc3cccs3)cc2)c1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,Clc1cccc(-c2cc(-c3ccccc3)no2)c1
+82,12,CCCc1onc(C)c1C
+82,13,CCCC(C)(C)C
+82,14,CCCC(C)(C)C
+82,15,CCCC(C)(C)C
+82,16,CCC(C)(C)C
+82,17,CCC(C)(C)C
+82,18,CCC(C)(C)C
+82,19,CCCC(C)(C)C
+82,20,CCCC(C)(C)C
+83,0,CS
+83,1,CS
+83,2,CS
+83,3,CS
+83,4,CS
+83,5,CS
+83,6,CSc1cccc(NC(=O)NCCNC2CCN(Cc3cn4c(n3)CNCC4)CC2)c1
+83,7,CSc1cccc(CNC(=O)NCC2CCc3nccn3C2)c1
+83,8,CNC(=O)CCNC(=O)N1CCCn2cnc(C3CCCCC3)c2C1
+83,9,CNC(=O)CCN1CCN(c2ncnc3[nH]ccc23)CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCCP(=O)(O)C(C)C1CC1
+83,12,CCCCC(C)(F)C(Cl)C(=O)OC
+83,13,CCCCC(C)(F)C(C)(Cl)Cl
+83,14,CCCC(C)(C)C(C)(Cl)C(F)(F)F
+83,15,CCCC(C)(C)C(C)(Cl)C(F)(F)F
+83,16,CCCC(C)(C)C(C)(Cl)C(C)(F)F
+83,17,CCCC(C)(C)Cl
+83,18,CCC(C)(C)C
+83,19,CCCC(C)(C)C
+83,20,C[NH3+]
+84,0,CS
+84,1,CS
+84,2,CS
+84,3,CS
+84,4,CS
+84,5,CS(=O)(=O)NCNCNc1ccc(-c2cn3c(n2)CN(Cc2ccc(-c4ccccc4)cc2)CC3)cc1
+84,6,CS(=O)(=O)Nc1ccc(NCNc2ccc(-c3cn4c(n3)-c3nccn3CC4)cc2)cc1
+84,7,CN1CCN(CCNC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1
+84,8,CN1CCN(CCNC(=O)c2ccc(Sc3nccn3C)cc2)CC1
+84,9,Cc1nn(C)c(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCOC(=O)C(Cl)c1cc(Cl)c(O)c(OC)c1
+84,12,CCOC(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
+84,13,CCC(C)(O)C(C)(C)C
+84,14,CCC(C)(C)C
+84,15,CCC(C)(C)C
+84,16,CCCl
+84,17,CCCl
+84,18,CCCl
+84,19,C[NH3+]
+84,20,C[NH3+]
+85,0,CS
+85,1,CS
+85,2,CS
+85,3,CS
+85,4,CS
+85,5,CS(=O)(=O)Nc1ccc(NC2CCN(C3CCN(C4CCN(CC5CCN(c6nc7ccccc7[nH]6)CC5)CC4)CC3)CC2)cc1
+85,6,CS(=O)(=O)c1ccc(N2CCC(NC3CCN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)CC3)CC2)cc1
+85,7,CS(=O)(=O)c1ccc(N2CCC(NC3CCN(Cc4cc5ccccc5[nH]4)CC3)CC2)cc1
+85,8,CS(=O)(=O)c1ccc(N2CCN(C3CCCN(Cc4cc5cc(Br)ccc5[nH]4)C3)CC2)cc1
+85,9,O=C(C1CC2CCCCC2N(S(=O)(=O)c2cccc3ccncc23)C1)N1CCc2ccccc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COC1C(c2ccoc2)OC2CC(OC(C)=O)C(C)OC2C1O
+85,12,CC1CC(Cl)C2(C)C(C=CC3C(O)C3CC(O)C3(C)OC(C)CCC32)O1
+85,13,CC1CCC2C(C)C(=O)C=C(Cl)C(C)(Cl)C3OC3CC2(C)O1
+85,14,CCC1CC(Cl)C2OC3OC3(Cl)C(Cl)C2(C)O1
+85,15,CCC1(C)OC2OC2(Cl)C2OC21Cl
+85,16,CCC(C)(C)Cl
+85,17,CCC(C)(C)Cl
+85,18,CCC(C)(C)Cl
+85,19,CCCl
+85,20,C[NH3+]
+86,0,CS
+86,1,CS
+86,2,CS
+86,3,CS
+86,4,CS
+86,5,CS
+86,6,CS
+86,7,CSc1cccc(N2CCN(CC3CCN(C(=O)c4ccc(Sc5ccccc5)cc4)CC3)CC2)c1
+86,8,CN1CCc2ccc(CNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2C1
+86,9,CN1CCCC(C(=O)N2CCc3ccc(S(=O)(=O)Nc4ccccc4)cc3C2)C1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,CC(C)(C)C1=C(O)C(O)=CC2C1CC=CC(=O)C1(C)C2(C)C(C)(C)CC(C)(C)C12CC(=O)OC2c1ccc(O)cc1
+86,12,CCC1=C(C)C(=O)c2cc(C)c(O)c(O)c2C1=O
+86,13,CCC1(C)c2c(O)c(C)cc(O)c2S(=O)(=O)OC1C
+86,14,CC(C)(C)C(C)(C)c1cc(F)c(F)c(F)c1F
+86,15,CC(C)(C)C(C)(C)c1cc(F)c(F)c(F)c1F
+86,16,CCC(C)(C)C
+86,17,CCC(C)(C)C
+86,18,CCC(C)(C)C
+86,19,CCC(C)(C)C
+86,20,C[NH3+]
+87,0,CS
+87,1,CS
+87,2,CS
+87,3,CS
+87,4,CS
+87,5,CS
+87,6,CSc1ccc(NC(=O)NCCNCCN2CCN(c3ccc4c(c3)CNCC4)CC2)cc1
+87,7,CSc1ccc(NC(=O)NCCNCc2nc3cc(-c4cccs4)ccc3[nH]2)cc1
+87,8,CSc1ccc(NC(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
+87,9,O=C(NCc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1)C1CCCO1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,C=CCOP(=O)(C=CC(C)(C)C)OCC(C)=CC
+87,12,C=CCOP(=O)(O)C(C)(C)CC(C)(C)C
+87,13,CCCC1=C(C)C(C)SC1=O
+87,14,CCCC1=C(C)C(C)SC1=O
+87,15,CCCC(C)(C)C(C)(C)C
+87,16,CCCC(C)(C)C
+87,17,CCCC(C)(C)C
+87,18,CCCC(C)(C)C
+87,19,CCCC(C)(C)C
+87,20,C[NH3+]
+88,0,CS
+88,1,CS
+88,2,CS
+88,3,CS
+88,4,CS
+88,5,CS
+88,6,CSc1cccc(NC(=O)NCCNCC2CCN(CCCNC(=O)c3ccc(-c4ccc(C(=O)N5CCc6ccccc6C5)cc4)cc3)CC2)c1
+88,7,CSc1cccc(NC(=O)NCCCN2CCCCC23Nc2ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc2NC3=O)c1
+88,8,CSc1cccc(CNC(=O)C2CCN(C(=O)c3ccc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)CC2)c1
+88,9,O=C(NCc1ccc(CN2CCN(C(=O)c3cc4cc(Br)ccc4[nH]3)CC2)cc1)c1cccc(C(F)(F)F)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..af13783495f71768f8d5fa4026fb31c605b0fd30
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_5.csv
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+88,0,NCCCCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCCCNCCNCCNCCCCCc1ccnnc1
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+89,20,C1=Cc2cc3c(cc2C1)C1=C(C3)C2C=C3CCCC3C2=C1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..035c4c8d5277850049ffd7fb33f2136b57072b15
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_6.csv
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2c2fc211ef852165cb557268f28768c21feef709
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_7.csv
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+13,19,CCCCCCC(C)(C)C(CNCNCCCCCCCCCCCCCCCNCNCNC(C)(C)C)NCCCN(CCC(C(F)(F)F)C(F)(F)F)CCN(CC(C)C)CC(NCCN(CC(C)C)CC(C)(C)C)C(C)C
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+14,0,N=C=O
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+14,5,N=C=O
+14,6,N=C=O
+14,7,N=CCC=O
+14,8,N=CCc1c(Br)cccc1Br
+14,9,N=C(NCCc1ccccc1)C1CC1
+14,10,CN(C)CCCn1sc2ccccc2c1=O
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+14,19,CC(C)CCN(CCCCCCN(C)CCCCCCN(CCC(NCCCNCCCCNCN(CCC(C)(C)C(F)(F)F)CNC(C)C)C(C)(C)C)C(C)CC(C)C)CCC(C)C
+14,20,CC(C)CN(CCNC(CN)CNCCNCCNC(CNC(N)NCCN(C)CCCNCCCNCCNCCNCC(=O)NC(N)CNCCNCCCNCCCC(N)CNCCNCCCNCCNCCCCCCCCCCNCNCNc1cccnn1)NC(N)N)CC(C)C
+15,0,N=C=O
+15,1,N=C=O
+15,2,N=C=O
+15,3,CS
+15,4,CS
+15,5,CS
+15,6,CSCCCc1ccccc1C=O
+15,7,CSCCCCc1c(O)cc(O)cc1[N+](=O)[O-]
+15,8,N=C(N)CCCc1cccc(S(=O)(=O)Nc2ccccc2)c1
+15,9,O=C(CCc1ccccc1)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
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+15,17,CC(C)CC(N)C(NC(N)NCCNCCNCCCNCCCNCCCNCCCN(C)CCN(CC(N)CCCN)C(C)C(O)CC(CC(N)CCCN)C(N)=O)OC(C)(C)C
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+15,19,Oc1cccnn1
+15,20,Nc1cccnn1
+16,0,C=O
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+16,3,C=O
+16,4,C=O
+16,5,C[NH3+]
+16,6,C=O
+16,7,C=Cc1ccc2c(c1)CCCC2=O
+16,8,C=Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
+16,9,COc1ccccc1-c1cc2ccc(=O)oc2cc1OC
+16,10,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
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+16,12,CCCOC(Oc1cc(F)cc(F)c1)C1OCCN(Cc2cccnc2)C1c1ccccc1Cl
+16,13,CCC(O)c1nn(-c2ccc(Nc3cnc(C)cn3)nn2)c(C)c1Cl
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+16,15,CC(O)COC(NCNc1cc(Nc2cc(C(F)(F)F)nc(C(F)(F)F)n2)nc(C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F
+16,16,CCOC1(O)OCCN(C(NCNCCNC(CCC(F)(F)F)C(CC(F)F)NC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1Cc1ccc(F)nc1
+16,17,CCCC(C)CNCC(CNCCN(CCNC(C)C(CC(F)(F)F)NC(C(C(C)C)N(C)CCCC(F)(F)F)C(F)(F)F)CCN(CC(N)C(F)(F)F)C(C)C)NCNCOC(O)OCC
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+16,19,Oc1cccnn1
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+17,9,CN(C)CCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1
+17,10,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
+17,11,CN(C)CCCCCCCCNC(=O)CCc1ccc(Cl)c(Cl)c1
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+35,0,CS
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+35,16,CCCC(NCNCNCCCNCCCNCCCCNCCCNCCCN(C)CCN(CC(N)CCCNCCCN(C)CC(N)CCCNCCCN)C(C)CCCNCCCN)OC(C)(C)C
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+35,18,CC(C)(C)NCNCNCCNCCCNCCCNCCCNCCCNCCNCCNCCNCCNCCNCCNC(=O)CNCNCCC(N)C(O)CNCCNCCNCCNCCNC=NCCCCCCCCCCCCCCCCCCCCCCNCNCNCCNCCNCCNCCNCCNCCNCCN
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+36,0,N=C=O
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+36,2,N=C=O
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+39,5,C[NH3+]
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+39,7,[N-]=[NH+]Cc1cc(O)c(O)c(O)c1
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+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
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+42,11,CN(C1CC(CNC2CC2)(c2ccc(Cl)nc2)C1)S(C)(=O)=O
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+42,14,CC(O)OC1CCN(c2cc(NCCCN3CCOCC3)nc(N(C)C)n2)C1
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+43,16,CC(O)CN(Cc1cccnc1)CN(CNCCC(CNC1(C(F)(F)F)CCCC1)N(CC(F)(F)F)C1CCC1)c1cccnc1
+43,17,CC(C)CN(CCNCN(CCCF)CN(CC(C)O)CC(C)(C)C)CCN(CC(N)=O)CC(=O)NCCC(F)(F)F
+43,18,CC(O)CN(CN(CCNCC(N)CCCN)CNC(N)NCCCCCCCCN(C)CCN)C(C)C
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+43,20,CC(C)CCCC(C)NC(NCNCNc1cccnn1)C(CCC(F)(F)F)C(F)(F)C(F)(F)C(CC(C)C)C(F)(F)C(NCC(NCC(NC(C)C(N)CCCN)C(C)C)C(N)CC(C)C)C(C)C
+44,0,N=C=O
+44,1,N=C=O
+44,2,N=C=O
+44,3,N=C=O
+44,4,CS
+44,5,CS
+44,6,CS
+44,7,C[SH]=O
+44,8,CSCCC=O
+44,9,O=C(CCc1ccccc1)Oc1ccccc1
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(O)CCNC(=O)NCc1ccccc1
+44,12,COC(=O)NCCC(=O)NCc1ccccc1
+44,13,COC(=O)NCCN(CCCSC)Cc1ccccc1
+44,14,COC(=O)NC(NC(=O)NCCCCCCCCCCCCN)(C(F)(F)F)C(F)(F)F
+44,15,CC(C)(O)OC(NC(=O)NCCCCCCNCCCN)(C(F)(F)F)C(F)(F)F
+44,16,CC(C)(O)OC(NC(NC(=O)NCCCCCCCCNC(=N)N)c1nnnn1CCCCCCCCCC(F)(F)F)c1ccc(F)cc1
+44,17,CC(C)(O)OC(NC(NC(=O)NCCCCCCNCCCN)C(CCCCCCF)CCCCCCCCCCCCC(F)(F)F)C(F)(F)F
+44,18,CCCCCCCCCCC(NC(NC(N)=O)C(CCCCF)NCCCCCCCCCCCCN(CCNC(=O)C(CC(N)C(=O)O)NC(=O)C(N)CCCNC(=N)N)CC(=O)O)OC(C)(C)O
+44,19,CN(CCCCCCCCCCCN(CC(N)C(N)=O)C(=O)C(CC(O)C(NCCC(F)(F)F)NC(=O)CCC(N)C(N)=O)C(C(F)(F)F)C(F)(F)F)CCCNCCCCCCCCCCNC(N)NCNCOC(C)(C)O
+44,20,Oc1cccnn1
+45,0,N=C=O
+45,1,N=C=O
+45,2,N=C=O
+45,3,N=C=O
+45,4,N=C=O
+45,5,C[NH3+]
+45,6,C[NH3+]
+45,7,C[NH3+]
+45,8,C[N+](C)(CCCCOc1ccccc1)CCOC(=O)c1ccccc1O
+45,9,C=C(C)C=CCC1(C)CCC(=O)c2c(O)c3c(c(O)c21)C(=O)c1cccc(O)c1C3=O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,CC(C)(C)NC(=O)CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
+45,12,CC(C)(C)OC(=O)NC(CNCCCNc1cc(N)n2ncc(C(N)=O)c2n1)C(=O)c1ncc(-c2cccnc2)o1
+45,13,CC(C)(C)OC(=O)NC(NCCNCCCNCCCNCCCNCCCNc1cc(N)n2ncc(C(N)=O)c2n1)(C(=O)O)C(F)F
+45,14,CC(N)CN(CCNCC(C)(C)O)CCN(CCN)CCN(CCN(CC(N)=O)CC(N)=O)CC(O)C(Cc1ccccc1)N(CCCCCCNCCCNCCCCNCCCN)CCCC(F)(F)F
+45,15,CC(C)CN(CCN(CCNCCN)CCNCCNCC(C)(C)O)CCN(CC(N)=O)CC(N)CC(CC(N)=O)NC(=O)CCCCNC(=O)CC(N)CCCNC(=N)NCC(C)(C)C(=O)O
+45,16,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=N)NCCCCC(NC(C)CCCC(F)(F)F)C(=O)NCC(=O)NC(CNC(CC(N)=O)CC(N)CN(CCNCCNCCNCCNCC(C)O)CC(N)=O)CC(N)=O
+45,17,CCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C)CCCCCCNCCCCCCNC(C(NC(=O)OCC(C)(C)C)C(=O)NCCCCCCC(O)C(O)CCC(=O)NCCCNCCCCCCNCC(O)CNCCCNCCNCCNCCNCC(C)O)C(C)(C)C
+45,18,CCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCC(C)O
+45,19,Oc1cccnn1
+45,20,Oc1cccnn1
+46,0,C[NH3+]
+46,1,C[NH3+]
+46,2,C[NH3+]
+46,3,C[NH3+]
+46,4,C[NH3+]
+46,5,C[NH3+]
+46,6,C[NH3+]
+46,7,C[NH3+]
+46,8,Cc1cccc(C(=O)c2ccccc2O)c1C
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+53,7,NS
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+54,6,CS
+54,7,CSc1ccc(-c2cccc(S(=O)(=O)c3ccccc3)c2)cc1
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+54,19,CC(NCC(=O)NCC(=O)NCCNCCNCNCCNCNCNCNc1cccnn1)C(N)C(O)CCNC(=O)CCCNC(=O)C(CNC(N)N)NC(COC(CNCCNC(N)N)C(N)=O)C(N)CCCN(C)CCN
+54,20,CCC(N)C(O)CNC(N)(N)NCCCNCC(N)CNC(N)NCCOCCNC(NC(C)C(O)C(N)CCCCNC(N)NCC(N)C(N)=O)C(O)CCC(O)OCNCC(=O)NCCNCCNCCNCNCNCNCNc1cccnn1
+55,0,C[NH3+]
+55,1,C[NH3+]
+55,2,C[NH3+]
+55,3,C[NH3+]
+55,4,C[NH3+]
+55,5,C[NH3+]
+55,6,C[n+]1c(C=O)cccc1-c1ccccc1
+55,7,C[n+]1ccccc1-c1ccccc1-c1ccccc1
+55,8,C=C1CCCC2C1(C)CCC(C)C2(C)C(=O)c1cccc([N+](=O)[O-])c1
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+63,2,CCN
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+63,5,C[NH3+]
+63,6,C[NH3+]
+63,7,Cc1ccc(CCCCN)cc1
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+63,16,CCC(C)(C)NC(NC(NCCCCNC(=O)C(C(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(O)CC(Cc1ccc(NC(C)(C)C)nc1)C(F)(F)F)C(F)(F)F
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+63,18,Cc1cccnn1
+63,19,Cc1cccnn1
+63,20,Cc1cccnn1
+64,0,C[NH3+]
+64,1,C[NH3+]
+64,2,NC=O
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+64,18,Oc1cccnn1
+64,19,Oc1cccnn1
+64,20,Oc1cccnn1
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+65,1,C[NH3+]
+65,2,C[NH3+]
+65,3,C[NH3+]
+65,4,C[NH3+]
+65,5,C[NH3+]
+65,6,C[NH3+]
+65,7,C=CCCc1ccccc1C(=O)c1ccccc1
+65,8,C=CCCC(=O)c1ccccc1C
+65,9,CCCCCC(=O)c1ccccc1-c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCOC(=O)C(Cc1ccccc1)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
+65,12,CCCCOC(=O)NC(CCCCN)c1ccnc(-c2ccccc2C)n1
+65,13,CCC(C)OCCN(CC(C)C)c1cc(CCCNC(=O)c2c(Cl)cccc2Cl)ncn1
+65,14,CCC(O)CN(C)CCNC(CCCCCCCCCCCCCCCN(CC)CC)C(C)C
+65,15,CCC(O)CN(C)CCNC(CCCNCCCCN(CC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(F)C(C)C)C(C)C
+65,16,CCC(O)CN(C)C(CNCCCCCCCCCCCCN(CCCNC(C)=O)C(C)C(O)CC(C)C(=O)N(CCC(C)C)CC(C)C)C(F)(F)F
+65,17,CCCCCCCCCCCCCN(CCN(CCN(CC(C)C)CC(C)C)CC(C)C)CC(O)CC
+65,18,Oc1cccnn1
+65,19,Oc1cccnn1
+65,20,Oc1cccnn1
+66,0,C=O
+66,1,C=O
+66,2,C=O
+66,3,C=O
+66,4,C=O
+66,5,[N-]=[NH+]Cc1ccccc1-c1ccccc1
+66,6,[N-]=[N+]=Nc1c(C=O)ccc2c1OCC2=O
+66,7,[N-]=[N+]=Nc1ccccc1-c1ccccc1Br
+66,8,C=CCn1c(-c2ccccc2Br)nc2cc(C(=O)O)ccc21
+66,9,COc1ccc(Cn2c(-c3cc4cccc(OC)c4oc3=O)nc3ccccc32)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(NC(=S)NCCn2nc(-c3cccc(C(F)(F)F)c3)c(C)c(Cl)c2=O)cc1
+66,12,CCOC(O)CN1CCC(Nc2cc(CNc3cc(CC)nc(C)n3)nc(C3CC3)n2)C1
+66,13,CCOC(O)CNC1CCN(c2cc(NCCCCCCNC3=NC(NC4CC4)NC(N4CCN(C)CC4)=N3)ncn2)C1
+66,14,CCOC(O)CNC1CCN(c2cc(NCCCNCCCNc3ncnc(N(CC)CC)n3)nc(CC(C)(C)C)n2)C1
+66,15,CC(O)CN(CNC1CCN(CCCNCCCNCc2nc(C3CC3)c(CCCCN)n(C)c2=O)C1)C(C)CCCCCNc1ccc(Nc2nonc2C(N)C(F)(F)F)nn1
+66,16,CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCNCNCC(C)O
+66,17,CCN(CC)CNCNCNCCNCCNCCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN(C)CCN(C)CCNCCN(C)CCNCCN(C)CCNCCN(C)C
+66,18,CCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN(C)CCNCCNCCNCCNCCNCCN(CCN(C)C)CCN(C)CCNCCNCCNCC(N)NCCNCCCNCCCNCCC(N)NCCCNCCCNCCCCNCCNCCNCNCCNCC
+66,19,CC(CN(CCNCCNCC(N)CCCNC(N)NCCNCCNC(N)NCCNCCNCCN(C)CCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN)CCN(CCNCCN)CCN(C)C)NCC(N)NCCNCCNCCNCNCNc1cccnn1
+66,20,CN(CCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCCNCCNCNCNCNc1cccnn1)CCNCNCNC(N)NCCNC(N)CNC(N)CNC(N)CNCCNCCNCCN
+67,0,N=C=O
+67,1,N=C=O
+67,2,N=C=O
+67,3,CS
+67,4,CS
+67,5,CS
+67,6,CSCCCc1ccccc1
+67,7,N=CCCCOc1ccccc1
+67,8,O=C(NCCCOc1ccccc1)c1ccccc1
+67,9,O=C(O)CNCCOc1ccccc1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)COCCNC(N)=NCCC(C)C
+67,12,CC(C)(O)CNC(NCCN(CC(N)=O)CC1CC1)(C(F)(F)F)C(F)(F)F
+67,13,CC(C)O
+67,14,CC(C)(O)CNC(NCCN(CCN(CC(N)=O)CC(N)=O)CCN(CC(=O)O)CC(=O)O)C(O)CO
+67,15,CC(C)(O)CNC(NCN(CCCCCCCCN)CCN(CCN(CC(N)=O)CC(N)CCCN(CC(N)CCCNC(=N)NCCCCCCCCN)C(=O)O)CC(N)=O)C(O)(F)F
+67,16,CCCCOC(CCCC(O)CN(CCNCCNCNCNCC(C)(C)O)CCN(CC(C)C)CC(N)CO)CC(CC(N)CC(O)C(O)C(CCCCN)OCC(C)C)C(CC(C)C)NC(=O)OCc1cccnc1
+67,17,CC(CCC(N)C(O)CC(O)C(O)C(O)CO)NC(N)CN(CCNc1cccnn1)CCN(CCN(CCN(CCN(CCN)CC(N)(N)N)CC(N)CO)CC(N)CO)CC(O)CNCCCN
+67,18,CC(C)CC(N)CN(CCN(CCN)CCN(CCCCN)C(N)NCCNc1cccnn1)CC(N)NC(C)(C)C
+67,19,CC(C)COC(=O)NCCN(CCN(CC(N)CO)CC(N)NC(C)(C)C(N)CCCN)CCN(CCNC(N)N)C(N)NCCNc1cccnn1
+67,20,CC(C)(NC(N)CN(CCN)CCN(CCNC(N)NCCNc1cccnn1)CC(N)CC(CC(O)CO)C(N)CCCNC(N)NCCCCN)C(N)C(O)CC(O)CNC(O)CCNCCCNCCN
+68,0,C[NH3+]
+68,1,C[NH3+]
+68,2,C[NH3+]
+68,3,C[NH3+]
+68,4,C[NH3+]
+68,5,C[NH3+]
+68,6,C[NH3+]
+68,7,C[n+]1ccccc1CCc1ccccc1Oc1ccc([N+](=O)[O-])cc1
+68,8,Cc1ccc2nc(C(=O)Nc3cccc(S(=O)(=O)NC4CCCCC4)c3)ccc2c1CCc1ccccc1Cl
+68,9,Cc1cc2c(cc1CC(=O)NCc1cccc(Cl)c1Cl)CC(CNCC1CCN(C)CC1)O2
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(C)C(NCc1cn(CCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc12)C(=O)O
+68,12,CCC(C)C(NC(=O)NCc1cccc(CN2CCN(CCCCN=C(N)N)CC2)n1)C(=O)NCCNc1ccnc2cc(Cl)ccc12
+68,13,CCC(C)OC(CNCCNCCNCCCNCCCCNCCCNCCCN(C)CCN(CC)CC)Cn1cnc2c(N3CCN(CCN(C)C)CC3)ncnc21
+68,14,CCCCCCCCCCCCn1c(NC(NCCCCCCCCCCC)(NCCNCCCNCCCNCCCCNCCCN(C)CCN(CC(C)C)CC(C)C)OC(C)CC)nc2nc(-c3ccc(C(F)(F)F)nc3)c(C(F)(F)F)nc21
+68,15,CCCCCc1cnc2ncc(C(NCCNCCNCCCNCCCN(CCCC(C)(C)C)CCN(CC(C)C)CC(C)C)C(O)CC)cc2n1
+68,16,CC(C)(O)CNCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCC(N)CCCCNCCCCCCNC=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
+68,17,CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCCNCCCNCCNCCNCCNCNCC(C)(C)O
+68,18,CC(C)CN(CCN(C)C)CCN(CCNCCCNCCCCCNCC(N)CNCCNCCNCCNCCNCCCNCCCC(N)NCCCNCCCNCCCNCCNCCNCCNCCNCCNCNCC(C)O)CC(N)CC(O)CNC(C)C(O)CCNCCN
+68,19,Oc1cccnn1
+68,20,Oc1cccnn1
+69,0,N=C=O
+69,1,N=C=O
+69,2,N=C=O
+69,3,N=C=O
+69,4,N=C=O
+69,5,N=C=O
+69,6,N=C=O
+69,7,N=C=O
+69,8,N=C=O
+69,9,CNC(=O)Cn1nc(-c2ccc(NC(=O)c3ccccc3)cc2)oc1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)NC(=O)NC1CCN(CCn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)C1
+69,12,CC(C)NC(=O)NC1CCN(CCn2nc(-c3ccc(C(F)(F)F)nc3)oc2=O)C1
+69,13,CC(C)NC(N)NC1CCN(CCNc2cc(CCCCNc3nc(NCC(F)(F)F)nc(N(C)C)n3)nc(C3CC3)n2)C1
+69,14,CC(C)NC(N)NCNc1cc(-c2ccnc(NCCCNCCCNc3nc(NCCN(C)C)nc(N(C)C)n3)n2)nn(C2CC2)c1=O
+69,15,CC(C)NC(N)NCNCNc1cc(C(F)(F)F)nc(C2CCN(CCCCCCCCNCCCNCCCNc3cc(NC(C)(C)C)n4nc(C(C)C)nc4n3)C2)n1
+69,16,CC(C)CNCCNCCNCCNCCN(CNCNCNCCCNCCNCC(CNC(N)CCCNCCCNC(C)CCNCCCNCCNC(C)CCNCCN)Cc1ccc(NCCCNCCCN)nc1)CC(C)O
+69,17,CC(O)CNCNCNCNCCNCCNCCNCCNCCNCCNCCNC=NCCN(C)CCN(C)CCNC(CCC(NCCNCC(N)CCCN)C(CCCC(F)F)NC(=O)CC(F)(F)F)NC(=N)NCCCCNc1ccc(NC(N)N)nn1
+69,18,CCNCCNCCNCCNCCNCCNCCNCCNCCNCCNC(=N)NCCNCC(N)NCNCCNCCNCCC(N)NCCNCNCC(N)NCC(N)NCCNC(=N)NCNCCNCCNCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCNCNCNCC(C)O
+69,19,CNCCNCCNCCNCCNCCC(N)CNC(N)NCC(N)NCNCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN(C)CCNCCN(C)CCNCCN(C)CCNCCNCC(N)CNCCNCCNCNCNCNCNc1cccnn1
+69,20,CC(CCCNCCNCCN(C)CCNCNC(N)CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN)NCCNC(N)NCCNCCNCCNCNCNCNCNc1cccnn1
+70,0,N=C=O
+70,1,N=C=O
+70,2,N=C=O
+70,3,N=C=O
+70,4,N=C=O
+70,5,N=C=O
+70,6,C=Nc1ccccc1
+70,7,[N-]=[NH+]c1c(O)c(O)c(O)c(O)c1O
+70,8,[N-]=[N+]=Nc1c(O)c(O)c(O)c(O)c1O
+70,9,O=C(Nc1cccc2ccccc12)c1ccccc1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,CC(C)NC(O)CN(C1CCOCC1)S(C)(=O)=O
+70,12,CC(O)CNC(Nc1nccc(OC2CCC2)n1)(C(F)(F)F)C(F)(F)F
+70,13,CC(O)CNC(Nc1cc(N(C)C)ncn1)(C(F)(F)F)C(F)(F)F
+70,14,CC(O)CN(CN(CNc1cc(N(CCO)CCO)ncn1)C1CC(F)C1)C(C)C
+70,15,CC(O)CN(CN(CNc1cc(Nc2cnc(F)cn2)ncn1)C1CC2(C1)CC(F)(F)C2)C(C)C
+70,16,CC(O)CNC(NCNC(Nc1cc(Nc2cnc(C(F)(F)F)cn2)nc(NC(C)C)n1)(C(F)(F)F)C(F)(F)F)P(=O)(O)O
+70,17,CC(O)CNCN(CNCNC(C)CN(CCN(CC(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)CC(N)C(N)CCCN(C)C
+70,18,CC(O)CN(CC(N)CO)CN(CNCNC(N)CCCNC(N)NCCNC(N)=NCCN(CCNC(C)C)CCN(C)C)CC(F)(F)F
+70,19,Oc1cccnn1
+70,20,Oc1cccnn1
+71,0,N=C=O
+71,1,N=C=O
+71,2,N=C=O
+71,3,N=C=O
+71,4,N=C=O
+71,5,N=C=O
+71,6,NN
+71,7,NN
+71,8,Nn1c(-c2ccccc2)c(-c2ccccc2)c2c(Cl)cccc21
+71,9,Cn1cnc2ccc(-c3ccccc3)cc2c1=O
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cc1csc2nc(-c3ccc(N4CCOCC4)cc3)c(-c3ccccc3)n12
+71,12,Cc1cn2c(CNc3ccc(F)c(Cl)c3)c(-c3ccccc3)nc2s1
+71,13,CC1(O)CN(c2cc(NCc3ccc(F)c(F)c3)ncn2)CCO1
+71,14,CC(=O)N1CCN(c2ccc(Nc3cc(NCCc4ccc(F)cc4)ncn3)nn2)CC1
+71,15,CC(=O)N1CCN(C2CN(c3ccnc(NCCc4cnc(C)cn4)n3)CCO2)CC1
+71,16,CC1(O)OCCN(c2ccnc(NCNCCNc3nccnc3CCF)n2)C1c1ccc(F)nc1
+71,17,CN(CNCCNCCNCCn1ccnc(C(C)(C(F)(F)F)C(F)(F)F)c1=O)C1COC(C)(O)CN1CCF
+71,18,CC(O)N(Cc1cnc(C(F)(F)F)cn1)CN1CCOC(NCNCCCCCCNCCCNC(N)CCNCCCN(C)CCN(CC(N)F)C(N)CNC(N)(F)F)C1
+71,19,CC(C)NC(N)N(CCN(C)CCNCCC(N)NCCCNCCCCCCNCNC1CN(CN(Cc2cnc(C(F)(F)F)cn2)C(C)O)CCO1)CC(N)F
+71,20,CC(O)N(CN1CCOC(NCNCCCCCCNCCCNC(N)CNC(N)CNCCNC(N)(N)F)C1)CC(F)(F)F
+72,0,N=C=O
+72,1,N=C=O
+72,2,N=C=O
+72,3,N=C=O
+72,4,N=C=O
+72,5,N=C=O
+72,6,N=C=O
+72,7,[N-]=[NH+]c1ccccc1
+72,8,[N-]=[NH+]c1ccccc1
+72,9,O=Cc1ccccc1Cl
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,COc1cc(OC)c(OC)c(OC)c1Cl
+72,12,CCOC(=O)NC(=S)Nc1cccnc1
+72,13,CCOC(OCN(Cc1cccnc1)C(C)=O)(C(F)(F)F)C(F)(F)F
+72,14,CCOC(O)C(Nc1cnn(Cc2cccnc2)c(=O)c1)C(F)(F)F
+72,15,CCOC(O)OC(Nc1cc(NCCF)nc(F)n1)(C(F)(F)F)C(F)(F)F
+72,16,CC(C)(O)OC(NC(NCNc1cc(C(F)(F)F)nc(C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
+72,17,CC(O)C(O)NC(NCNC(CNCC(F)(F)F)C(F)(F)F)NC1=NNCC(Nc2cncc(F)n2)=C1N
+72,18,CC(O)OCNC(NCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)NCNCCC(F)(F)F
+72,19,CC(O)OCNCNCNCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F
+72,20,Oc1cccnn1
+73,0,N=C=O
+73,1,N=C=O
+73,2,N=C=O
+73,3,N=C=O
+73,4,C[NH3+]
+73,5,C[NH3+]
+73,6,CC[NH2+]C
+73,7,C[NH2+]Cc1ccccc1
+73,8,NCCC(=O)NC1CCCCC1
+73,9,Cc1c(C)c(CNC(=O)C(F)(F)F)c(O)c(O)c1O
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NC(N)=O)C(=O)NCc1noc(-c2cnccn2)n1
+73,12,CCC(NC(N)=O)C(NCc1nccnc1NCC(F)(F)F)c1cccnc1
+73,13,CCC(O)CN(C)CNc1cc(Nc2cnc(C(F)(F)F)cn2)nc(C(F)(F)F)n1
+73,14,CC(O)CNC(NCCNC(C)Cc1cnc2nc(N)nc(N)c2n1)(C(F)(F)F)C(F)(F)C(F)(F)C(CC(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
+73,15,CC(O)CNC(NC(N)=O)C1(NCCCCCCNCC(N)CNC(=N)NCCCCCNC(=N)NCCCCCCCCCCN(CC(N)CF)C(=O)OC(C)(C)C)CCCC1
+73,16,CC(O)CN(CNC(NCCNCC(N)CCCN)(C(F)(F)F)C(F)(F)F)C(CC(C)(C)CCCCCCC(F)(F)F)C(F)(F)F
+73,17,CC(O)CN(CC(CN(Cc1cnc(C(F)(F)F)cn1)CC(F)(F)F)NCCNC(C)C(F)(F)F)CN(CNC(N)NCCCCCCCCNC(N)(N)CCC(F)(F)F)CC(C)(C)CCCCCC(F)(F)F
+73,18,CCNC(N)NCNC(CNC(CCCCNCCCCNC(N)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)NCCCCNC(N)N
+73,19,CC(C)CCCC(C)NC(NCNCNc1cccnn1)C(F)(F)F
+73,20,CC(NCCOCCC(O)C(N)CNCCNCCCCCCNCCNCNCNCNc1cccnn1)C(NC(N)N)C(O)CNCCCCNCCNCCNCCNCNCCNCCNCNCCNCCNCCNCCNCCNCC(N)CNCCNC(N)CNCCNCCCNCCN(C)CCNCCN
+74,0,N=C=O
+74,1,N=C=O
+74,2,N=C=O
+74,3,N=C=O
+74,4,N=C=O
+74,5,N=C=O
+74,6,N=C=O
+74,7,N=C=O
+74,8,NN=Cc1ccccc1Br
+74,9,NNC(=O)c1cc2c(-c3ccccc3)cccc2s1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CC1(N)C2CCC(C2)C1C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1
+74,12,Cn1cc(C(N)=O)cc1-c1ccnc(NCCN2CCC(C)(O)C2)n1
+74,13,CC(O)C(NC(=O)NCC1CCCN1c1ccc(-c2cnccn2)nn1)c1cnc2ccccc2n1
+74,14,CC(O)OC(NCCNCCNCc1cnc2nc(N)nc(N)c2n1)C(CF)CC1CCCC1
+74,15,CC(O)OC(NCNCCNCCCNCCCN(C)CCCNc1ncnc(N(C)C)n1)C(CC1CCCC1)c1ccc(F)cn1
+74,16,Cc1c(NCCCNCCCCCCN(C)CCCCCCN(C)CCCCCNC(=N)NCCCNCCCC(N)CNCCNCCNCNC(OC(C)O)C(C)(C)C)nc(=O)n(CCC(C)(C)C)c1N
+74,17,CC(C)CC(NCNCNCCCN(CCN(C)C)CCN(CC(N)CNCCNC(CNC(=NCCN(C)CCCN(C)CCN(C)CCN)NC(C)C)C(C)C)C(C)C)OC(C)O
+74,18,CC(O)CNCN(CCNCC(C)CCNCCN(C)CCN(C)CCN(C)CCN(C)C)CNCNCCCNCC(N)CCCNCCCNC(C)CCNCCNC(N)(CCCCCN)CNC(=N)N
+74,19,CCC(N)CN(CCCNCC(O)C(N)CC(=O)NCCNCCNCCN(C)CCCC(C)(C)NCCNCNCNCNCC(C)O)CCNC(=O)C(NC(N)NCC(N)C(N)=O)C(N)NCCNC(N)NCC(N)C(N)=O
+74,20,CC(CCNCCCNCCNC(N)CNC(NC(C)(C)CN(CCNCCN(C)CCN)CC(N)C(N)(N)N)C(CCCNC(N)(N)N)NCCCNCCCNCCN(C)C)NCCN(C)CCC(C)NCCNC(N)NCNCNCNc1cccnn1
+75,0,N=C=O
+75,1,N=C=O
+75,2,N=C=O
+75,3,N=C=O
+75,4,N=C=O
+75,5,N=C=O
+75,6,N=C=O
+75,7,N=C=O
+75,8,N=C=O
+75,9,N=C(N)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,COC(=O)Nc1nc2c(F)cc(F)cc2s1
+75,12,COC(=O)NC(NC1=NS(=O)(=O)c2cccc(F)c2N1)C(C)(C)C
+75,13,CC(O)OC(Nc1nc(Nc2cnc(F)cn2)nc(N2CCOCC2)n1)C(C#N)C#N
+75,14,CC(O)OC(NCNc1cc(Nc2cnc(C(F)(F)F)cn2)nc(F)n1)(C(F)(F)F)C(F)(F)F
+75,15,CC(O)OC(NCNc1cc(Nc2cnc(C(F)(F)F)cn2)nc(C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F
+75,16,CC(O)OC(NCNCNC(CNc1ccc(F)nn1)Cc1cnc2ccc(F)cc2n1)(C(F)(F)F)C(F)(F)F
+75,17,CC(O)OC(NCNCNC(CCC(F)(F)F)CNCc1cncc(NC(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F
+75,18,CC(O)NCNCNCNCCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F
+75,19,CC(C)C(NC(C)C(O)CC(O)C(N)CCCCNC(N)(F)F)C(=O)NC(CN=C(NCCC(=O)NCC(=O)NCCNC(N)NCNCNCNc1cccnn1)NCC(NC(C)C(F)(F)F)OC(F)(F)CF)C(N)=O
+75,20,CC(CCCNC(N)CC(O)CNC(=O)CNC(C)C(O)CC(O)CNCOCC(NC(=O)OCCF)C(O)C(NC(C)C(NC(=O)OCCF)C(C)C)C(O)C(OCCC(F)(F)F)C(O)CO)NCNCNCNCNc1cccnn1
+76,0,N=C=O
+76,1,N=C=O
+76,2,N=C=O
+76,3,N=C=O
+76,4,N=C=O
+76,5,N=C=O
+76,6,N=C=O
+76,7,C[NH2+]CCc1ccccc1
+76,8,C[N+](C)(C)CCc1ccccc1
+76,9,[N-]=[N+]=CCCc1ccccc1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,OC(Cn1cc(CCc2ccccc2)nn1)C1SCCCS1
+76,12,CC(C)Nc1nnc(NCCCCCC(N)=O)nn1
+76,13,CC(O)CN(CCCNCCCN1CCOCC1)C1CSCSC1
+76,14,CC(O)CN(CCNCCCCCCNCCCNc1cccnn1)C1COC1
+76,15,CC(C)(O)CN(CCNCCCNc1nc(NCC(CF)CN2CCOCC2)nc(N2CCOCC2)n1)C1COC1
+76,16,CC(C)(C)N(CCCCCCCCCNc1cccnn1)CNC(NCCCCCCC1COC1)(C(F)(F)F)C(F)(F)F
+76,17,CC(C)(C)N(CCCCCCCCCCCO)CNC(NCCCCCCCCCC1COC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
+76,18,CC(C)(C)N(CCCCCCCCC(F)(F)F)CNC(NCCCCCCCCCCCNC(CNC(=N)NCCCCCN)CC(F)(F)F)C(F)(F)CCCCCCCCCC(F)(F)F
+76,19,CC(C)NCNCNCCCCCCCCCCN(CCCNCC(N)CNC(CC(N)(F)CCCN)C(O)C(F)(F)F)CC(N)CCCN(C)CCC(N)C(O)CC(NC(=O)OCc1cccnn1)C(F)(F)F
+76,20,CCCCCCCCCCCCCCNCCCC(N)CNC1CN(CCC(N)CCC(N)C(F)(F)NCCC(O)C(N)CCN(C)CCCC(N)CN(CCCCCCCCCCNCNCNC(C)C)CCCNCC(N)CNC(CC(N)(F)CCCN)C(O)C(F)(F)F)CN1
+77,0,N=C=O
+77,1,N=C=O
+77,2,N=C=O
+77,3,N=C=O
+77,4,N=C=O
+77,5,CS
+77,6,CSCCCc1ccccc1O
+77,7,CSCCCc1ccccc1O
+77,8,CSCCCc1ccccc1O
+77,9,O=C(CCc1ccccc1Cl)NN=C1CCCCC1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,COC(=O)CCN1CCN(Cc2ccc(C)o2)CC1
+77,12,CC(C)OCCN(C)Cc1nnc(-c2ccc(N(C)C)nc2)n1C1CC1
+77,13,CC(C)OCCN(C)CCN(Cc1c(C(C)(C)C)nc2ncccn12)C1CC1
+77,14,CC(C)(O)CN(CCN(CCN(CCCc1cccnc1)Cc1ccc(Cl)nc1)Cc1nnn(CC2CC2)n1)CC1CC1
+77,15,CC(C)(C)CCN(CN(CCN(CCCCN1CCN(CCCC(F)(F)F)CC1)Cc1ccc(C(F)(F)F)nc1)Cc1ccc(C(F)(F)F)nc1)CC(C)(C)O
+77,16,CC(CC(CC(CCC(N)=O)NC(CCC(F)(F)F)C(O)C(O)C(O)CO)C(CCC(F)(F)F)C(C)O)NCCCCCCC(O)CN(CCNCCNCNCC(C)(C)O)CCN(CC(N)=O)C1CCC1
+77,17,CCCCCC(N)CNCCN(CCNCNCC(C)(C)O)CCN(CCNCCN)CCN(CC(N)=O)CC(N)CC(CC(N)COCCCCCCCCNC(N)(F)F)C(N)CCCCCCCCCCCN
+77,18,CC(CCCN(CCN(C)C)CC(N)CO)NCC(NCCCNCCCCCCNCNC(N(CC(C)(C)O)CC(C)(C)CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(C)(C)C)C(C)C
+77,19,Oc1cccnn1
+77,20,Oc1cccnn1
+78,0,N=C=O
+78,1,N=C=O
+78,2,N=C=O
+78,3,C[NH3+]
+78,4,C[NH3+]
+78,5,C[NH3+]
+78,6,C[NH3+]
+78,7,C[NH3+]
+78,8,C=CC(=O)c1cc(O)ccc1O
+78,9,C=CC(C)(C)c1cc2c(cc1O)CC(=O)C(C)(C)C2=O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCC(N)CC12CCCCC2
+78,12,CC(C)(C)OC(=O)NC(Cn1ccc(C(F)(F)F)n1)c1nc(Cl)cnc1N
+78,13,CC(C)(C)OC(=O)NC(NCCn1nc(C(F)(F)F)cc1-c1cnccn1)(C(F)(F)F)C(F)(F)F
+78,14,CC(C)(C)OC(=O)NC(NC(N)=O)C(CCCNc1ccnc(N2CC3(CCC3COCc3ccccn3)C3CCC32)n1)Cc1cnccn1
+78,15,CC(C)(C)OC(O)NC(NCCNCCCNCCCNC(CNC(=O)C(C(F)(F)F)C(F)(F)F)C(C(C)(C)C)C(F)(F)F)(C(F)(F)F)C(F)(F)F
+78,16,CC(C)(C)OC(COCCNCCCCCCCCNCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)NC(N)=O
+78,17,CC(C)CC(NC(=O)OCc1cccnc1)C(=O)NC(CC(N)CC(CCCNC(=N)NCC(C)(C)C)C(F)(F)F)CC(O)CC(O)C(C)NCCN=CNCCCC(N)CNCCCNCCNCNCNCC(C)(C)O
+78,18,Oc1cccnn1
+78,19,Oc1cccnn1
+78,20,Oc1cccnn1
+79,0,N=C=O
+79,1,N=C=O
+79,2,N=C=O
+79,3,C[NH3+]
+79,4,C[NH3+]
+79,5,C[NH3+]
+79,6,C[NH3+]
+79,7,C[n+]1ccccc1C=O
+79,8,C[n+]1ccccc1C=O
+79,9,C=C1C(=O)C(=O)CC(Cc2ccccc2)C1=O
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C(Cc1ccccc1)Nc1cc(C)nc2ncnn12
+79,12,CCOC(=O)c1nnn(Cc2ccnc(-c3cnccn3)n2)c1C
+79,13,CC(O)CN(CCn1cc(CCc2cnccn2)cnc1=O)C(C)C
+79,14,CC(O)C(NC(=O)NCCc1cnc(-c2cnccn2)cn1)c1nnc(-c2cnccn2)[nH]1
+79,15,CC(O)C(NC(N)=O)C(=O)NCCCCCCCNCCCCCCCNCCCN
+79,16,CC(O)C(NC(N)N)C(O)CNCCCCCCCCCCCCN1CCN(C2CCC2)CC1
+79,17,CC(O)CN(C)CNCCNCCCCCCN(CCCCC(F)(F)F)CCCNCCCCCCN(CCCCN(C)CCCCCCN(CCC(N)C(=O)O)CC(N)CNC(=O)OC(F)(F)F)C1CCC1
+79,18,CC(O)CN(C)CNCCNCCNCCCNCCCN(C)CCCNCCCN(C)CCN(C)CCN(C)CC(N)C(O)CCNC(C)CC(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CO
+79,19,CC(C)CNCCCN(CCCCCCNCCCC(F)(F)F)CCCCNCCN(CCCCCCCCCCC(F)(F)C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)CCNCNCC(C)O
+79,20,Oc1cccnn1
+80,0,N=C=O
+80,1,CS
+80,2,CS
+80,3,CS
+80,4,CS
+80,5,CS
+80,6,CSCCc1ccccc1C=O
+80,7,CSCc1ccccc1C=O
+80,8,O=C1CC(=O)C(Cc2ccccc2)C(=O)C1
+80,9,O=C1CC(=O)C(Cc2ccccc2)C(=O)C1=CNc1ccccc1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C(=O)Nc2nnc(CC(=O)NCC3CCCO3)s2)c1
+80,12,CCOC(=O)N1CCN(C(CNC(=O)CCc2c(C)nc3ncnn3c2C)c2ccccc2)CC1
+80,13,CCOC(O)=C(C(=O)NCCNc1cc(CCC(C)(C)C)nc(C)n1)c1cccnc1
+80,14,CCOC(O)C(NC(CNC(=O)CCNC1CCOP(=O)(NC(C)C(=O)OC)N1CC)C(=O)O)C(=O)O
+80,15,CC(C)CC(NC(=O)C1CCC1)C(=O)NC(CCNC(=N)NCCCCCCCNCCCC(NC(=O)C(NC(N)N)C(C)O)C(=O)O)C(=O)O
+80,16,CC(C)N(CCCCCCCCCCCNc1cc(NC(NCNC(O)C(C)(C)O)C(C)(C)C)ncn1)CCN(CC(N)CC(O)CCNCCCC(NC(=O)C1(C(F)(F)F)CCC1)C(C)(C)C)C(C)C
+80,17,CC(C)(O)OC(NC(CCCCNC(=N)N)NC(N)NCCCCCCCCN(CCCN(CC(N)CN)CC(N)NC(=O)C(N)CCCNC(=N)N)CC(N)CO)C(F)(F)F
+80,18,CCN(CCN(C)CCN(C)CCN(C)CCCNCCNCNCNCOC(C)(C)O)CC(N)C(O)CC(CC(CCCNC(=N)NCCCCN)N(CCC(C)(C)C)CC(N)CC(C)C)C(=O)NCC(C)(C)C
+80,19,NC(N)NCCNC(N)Oc1cccnn1
+80,20,CC(CCN(C)CCN(C)CCNCN)NCCNCCNCCC(N)NCC(N)NCCNCCC(N)NCCNCCCNCCCNCCCNCCCCNCCC(O)C(N)CNC(N)NCC(N)CC(O)C(N)CNC(N)NCCCNCCCNCCC(O)C(N)CNCCNCCNCNCNCNc1cccnn1
+81,0,C=O
+81,1,CS
+81,2,CS
+81,3,CS
+81,4,[N-]=[NH2+]
+81,5,[N-]=[NH2+]
+81,6,[N-]=[NH2+]
+81,7,[N-]=[N+]=Nc1ccccc1C(=O)O
+81,8,O=Cc1ccccc1NC(=O)c1ccc(Oc2ccccc2)cc1
+81,9,COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COCCN1CCN(C(=O)Nc2ccc3ncnc(Nc4nc(C)cc(C)n4)c3c2)CC1
+81,12,CCOC(O)CNc1nccc(NC2CCN(c3ccnc(NC(C)c4ccc(C(F)(F)F)cc4)n3)C2)n1
+81,13,CCOC(O)NC(Nc1nc(NCC2CCN(c3cc(N(C)C)ncn3)C2)c2cnn(C)c2n1)(C(F)(F)F)C(F)(F)F
+81,14,CCOC(O)NC(Nc1nc(NC2CCN(CCCCCNC(=O)C(CC(C)C)NC(=O)OCc3ccccc3)C2)cc(-c2cccnc2)n1)(C(F)(F)F)C(F)(F)F
+81,15,CCOC(O)N(CNCNC(C)(C)C)C1CCN(c2cc(NCCCCCCNCCCNC(=N)NCCCCCN(C)CC(N)NC(=O)OC(C)(C)C)ncn2)C1
+81,16,CCOC(O)N(CNCNC(N)=O)C1CCN(CCNc2cc(CCCCCCCNC(N)=NCCN(CC)CC)nc(C(F)(F)F)n2)C1
+81,17,CCOC(O)N(CCNCCNCCNCCNCC(N)C(O)CC(O)C(O)C(O)C(O)CO)CNCNC(N)NCCNCCNCCN(C)CCN(CCN(C)C)CCN(CCN(C)C)CCN(C)C
+81,18,CCN(C)CCN(CCNCC(N)NCC(N)NCCNCCCC(C)NCCNC(N)NCCNCCNCCC(N)NCCNCC(=O)NCCNC(N)NCCNCNCNCNc1cccnn1)CCN(C)CCN
+81,19,CC(C)N(CCN(C)C)CCN(CCNCCNCC(N)NCNCNCCN(C)CCNCNCC(N)NCC(N)NCCNCCNCCNC(N)NCCN(C)CCNCCNCCN(CCNC(N)N)CNCNCNCNc1cccnn1)CCN(CCN(C)C)C(C)(C)C
+81,20,CN(C)CCN(C)CCN(CCN(C)CCN(C)C)CCN(CCNCCNC(N)N)CCNCN(CNCN(CCNC(N)N)CCNC(N)N)CN(CCNC(N)NCCNC(N)NCCN)c1cccnn1
+82,0,O=Cc1ccc[nH]1
+82,1,O=Cc1ccc[nH]1
+82,2,O=Cc1ccc[nH]1
+82,3,O=Cc1ccc[nH]1
+82,4,CS
+82,5,CS
+82,6,CSc1ccccc1C=O
+82,7,O=Cc1ccccc1-c1ccccc1
+82,8,O=Cc1cccc(-c2ccccc2)c1
+82,9,O=Cc1cccc(-c2cccs2)c1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,COc1ccc(-c2cc(Nc3nnc(-c4ccccc4)s3)[nH]n2)cc1
+82,12,CCOc1ccc(-c2nnc(Nc3cc(-c4cccnc4)ncn3)[nH]2)cc1
+82,13,CCOC1(C(F)(F)F)CCC(Nc2cc(NCCc3cccnc3)ncn2)CC1
+82,14,CCNCc1cc(N(CCOC(CN2CCOCC2)OCC)c2cccnc2)ncn1
+82,15,CC(C)Cc1nc(Nc2nccc(NCNC(OC(C)C)(C(F)(F)F)C(F)(F)F)n2)cc(-c2cnccn2)n1
+82,16,CC(O)CN(CNc1cc(Nc2cc(CCCCNCC(F)F)ncn2)nc(C2CCC2)n1)C1CCC1
+82,17,CC(O)CN(CN(CCNCCNCNC1CCC1)CCN(CCCCNCC1CCC1)CCNCCCNCC1CCC1)C1CCC1
+82,18,CC(O)CN(CN(CCNCCNCCN)CCN(CCNCCN)CCNCCCNCCN)C(CCNC(N)NCC(N)C(C)C)CNCNCCNCC(N)CNC1=NC(C)(C)C=N1
+82,19,CC(C)CC(N)CN(CCNCC(N)C(O)CC(O)CNC(=O)CNCC(NC(C)C(N)NC(C)CCCN)C(C)C)CCN(CCNCNCNCC(C)O)CC(N)CCCN
+82,20,CCN(CCNCC(N)CN(CCNCCNCCNCCNCC(N)CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCCNCC(N)CNCCNCCNCCCNCNCNCNCC(C)O)CC(N)NCCN(C)C)CCN(C)C
+83,0,N=C=O
+83,1,N=C=O
+83,2,N=C=O
+83,3,N=C=O
+83,4,C[NH3+]
+83,5,C[NH2+]CC=O
+83,6,C[NH2+]CC=O
+83,7,C[NH2+]CC=O
+83,8,C[NH2+]CCC(=O)O
+83,9,C=Cc1nnc(C(=O)OC)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCN(CCC(F)(F)F)C(=O)c1cnc(N2CCNCC2)cn1
+83,12,CCC(C)NC(=O)N1CCC(c2noc(C(F)(F)F)n2)C1
+83,13,CCC(O)CN(CCN(Cc1cnccn1)c1ccc(C(F)(F)F)nn1)Cc1cccnc1
+83,14,CCC(O)CN(CCNc1nccnc1-c1ccnc(NC(C)(C)C2CC2)n1)C1CC(F)C1
+83,15,CCC(O)CN(CCNCCNc1nc2c(nc1C(F)(F)F)CCN(c1ccc(Cl)nn1)CC2)CC(F)(F)F
+83,16,CCC(O)CN(CNCCNCCCNCCCNCCC(C(F)(F)F)C(F)(F)F)C(C(C)(C)C)(C(F)(F)F)C(F)(F)F
+83,17,CC(C)OCNCNCCNCCCNCCCNCCCNCCCN(CC(N(CC(C)(C)C)C(CC(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(F)(F)F)CC(F)(F)F
+83,18,CC(C)OCNCNCCNCCCNCCCNCCCNCCCN(CC(N(CCC(F)(F)F)CC(C)(C)C)C(F)(F)F)CC(F)(F)F
+83,19,FC(F)(F)CCN(CCNCCCNCCCNC(C(C(F)(F)F)C(F)(F)F)C(F)(F)F)CN(CC(F)(F)F)c1cccnn1
+83,20,CC(C)NCC(O)C(CNC(N)NCCNCCCC(N)NCCNCCCCNC(N)(F)NCCCCCCNCC(F)(F)NCCCC(O)NC(CCCCNC(N)(F)F)COCCC(N)CCCNCCCNCCNCCNCNc1cccnn1)NC(C)NC(C)CC(F)(F)F
+84,0,N=C=O
+84,1,N=C=O
+84,2,N=C=O
+84,3,NC=O
+84,4,NC=O
+84,5,NC=O
+84,6,NCC=O
+84,7,NCC=O
+84,8,CNCc1c(Cl)ccc(Cl)c1Cl
+84,9,CCSCC(=O)c1cc(Cl)ccc1O
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCOC(=O)N1CCN(CC(C)(C)O)C(c2ccc(Cl)cc2)C1
+84,12,CCOC(=O)N1CCN(C(CNCc2ccc(C)nc2)c2ccc(F)c(F)c2)CC1
+84,13,CCOC(=O)N1CCN(C(NCCc2ccc(C)nc2C)c2ccc(F)cc2F)CC1
+84,14,CC(O)OC(NCCNC(=N)N)C(Cc1ncc(C(F)(F)F)cc1Cl)CC1CC1
+84,15,CC(O)OC(NCNCCC(F)(F)F)C(Cc1ccc(F)nc1F)Nc1cc(CC(C)(C)CF)nc(C2CC2)n1
+84,16,CC(O)OC(NC(N)N)C(N)CCCNCCCCCCCN(C)CCCNC(=NC(=N)NC(C)(C)C)NC(CF)(CF)COC(N)=O
+84,17,CC(CCNCCCNCCCN(C)CCNCC(N)(F)NC(C)COCCCCCCCC(F)(F)C(F)(F)F)NCCCNCCCNCCNC(N)NCOC(C)O
+84,18,Oc1cccnn1
+84,19,CCCCCCCCCCOC(C)(C)C(CNC(N)NCNCNc1cccnn1)NC(C)CCCNC(N)NCCCCCN(CCN(C)CC(N)NC(C)CO)CCN(C)CC(N)(N)NC(=O)C(CO)NC(C)=O
+84,20,CC(CCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNC(N)NCC(NCCNCCCNC(N)N)C(N)NCCN)NCNCNCNc1cccnn1
+85,0,N=C=O
+85,1,N=C=O
+85,2,N=C=O
+85,3,CS
+85,4,CS
+85,5,O=C1CC(=O)c2ccccc2C1=O
+85,6,O=C1c2ccccc2C(=O)c2ccccc21
+85,7,O=C1c2ccccc2C(=O)c2cc(Br)ccc21
+85,8,O=C1c2ccccc2C(=O)c2c1[nH]c1cc(Br)c(O)cc21
+85,9,O=C1CCOC2c3ccc(Br)cc3-c3ccccc3CC12
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..50e489be02238d41397d6b597fb0bb584d67db68
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_8.csv
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f7d16f0591cec13ccd592e367ca481dbcefba365
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/manipulated_data/direction_9.csv
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+40,4,N=CNCCCCO
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+49,15,Cc1cc(Nc2ccnc(Nc3ccc(CNCCO)c(Cn4ccnc4)c3)c2)ccc1-c1ccc(-n2ncc3c(C)noc32)cc1
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+58,12,COc1cc2c(-c3cc(OC)c(OC)c(OC)c3)cc3c(c2cc1OC)OC(c1ccc(O)cc1)CC3=O
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+58,14,Cc1ccccc1Oc1ccc(-c2ccccc2S(=O)(=O)c2ccc(C#N)cc2)cc1C#N
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+59,12,Cc1cccc2c1cnn2-c1ccc(C(F)(F)F)cc1Cl
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+69,6,N=C(N)NCCNC(=O)CNC(=S)NCC1CCCN1
+69,7,N=C(N)NCCNC(=S)NCCCN1CCCC1
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+69,9,CN(C)CCNC1=NC(=O)C(=CC2=Cc3ccccc3OC2)S1
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+78,7,C=O
+78,8,COC(=O)CCC(=O)NC(C)(C)C
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+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
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+78,13,CCCC(=O)n1cc2c(n1)C(Nc1ccc(C)c(C)c1)CCC2
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+80,17,Cc1ccc(-c2cccc3c2cnn3-c2cccc3c(-c4ccnc(-c5ccncc5)c4)cn(C)c23)cc1
+80,18,Cc1ccc(-c2cccc3c2cnn3-c2cccc3[nH]nc(-c4cccc(-c5cccc(N)c5)c4)c23)cc1
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+81,0,CS
+81,1,CS
+81,2,CS
+81,3,CS
+81,4,CS
+81,5,CS
+81,6,O=CNCCNCC(O)C(O)C(O)CO
+81,7,O=C(NCCNCC(O)COc1ccccc1)N(O)c1ccccc1
+81,8,O=C(O)CN(CCNC(=O)Nc1cccc2ccccc12)CC(=O)O
+81,9,COCCNC(=O)N(Cc1cccc2ccccc12)C(C(=O)NC(C)(C)C)C(C)C
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,CCOc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1
+81,12,CCOc1ccccc1-n1cc(-c2ccnc(Nc3ccc(-n4nc(C)cc4C)cc3)n2)cn1
+81,13,CCOc1cccc(-n2ccc(-c3ccc(-n4nc(C(=O)Nc5ccc(Cl)cc5)cc4N)cc3)n2)c1
+81,14,CCOc1cccc(-n2nc(-c3ccc(-n4nc(-c5ccc(-n6nccc6C)cc5)cc4N)cc3)cc2N)c1
+81,15,CCOc1cccc2cnn(-c3ccc(-n4nccc4-c4cccc(-c5ccnc(N)c5)c4)cc3)c12
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+81,19,Cc1cccc(-n2ncc3c2cnn3-c2ccc(-n3nccc3-c3ccc(Nc4ccc(N)cc4)cc3-c3cccc(-n4ccnc4)c3)cc2)c1
+81,20,Cc1cccc(-n2ncc3c2cnn3-c2ccc(-n3ncc4ccc5c(Nc6ccc(Nc7ccc(-c8ccccc8-c8ccccc8-c8ccc(-c9ccccc9-c9ccc(-c%10cccc%11c%10cnn%11-c%10ccc(-c%11ccccc%11)cc%10)cc9)cc8)cc7)cc6)c(-c6ccncc6)cc(C)c5c43)cc2)c1
+82,0,CS
+82,1,CS
+82,2,CS
+82,3,CS
+82,4,CS
+82,5,CSCCC(NCC(=O)O)C(=O)O
+82,6,CSCCC(NC(=O)CO)C(=O)O
+82,7,[N-]=[N+]=NCC(CO)c1ccccc1
+82,8,O=C(C=Cc1ccccc1)N(Cc1ccccc1)C1CCCCC1
+82,9,O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cccc3sc(Nc4cccnc4)nc23)cc1
+82,12,c1ccc(-c2csc(-n3ncc4c(-c5ccccc5)cccc43)n2)cc1
+82,13,c1ccc(-c2csc(-n3ncc4c(-c5ccccc5)cccc43)n2)cc1
+82,14,Cc1ccc(-c2cccc3c2cnn3-c2ccc(-c3cccnc3)cc2)cc1
+82,15,Cc1ccc(-c2cccc3c2cnn3-c2ccc(-c3ccncc3)cc2)cc1
+82,16,Cc1ccc(-c2cccc3c2cnn3-c2cccc3c2c(-c2ccncc2)nn3-c2ccccc2)cc1
+82,17,Cc1ccc(-c2cccc3sc4c(-c5ccc(-n6nccc6C)cc5)nn(-c5ccccc5)c4c23)cc1
+82,18,Cc1ccc(-c2cccc3sc4cnn(-c5ccc(-c6ccccc6)cc5)c4c23)cc1
+82,19,Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1cccc2c1cnn2-c1cccc2c1cnn2-c1ccc(-c2ccccc2)cc1
+82,20,Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1cccc2c1cnn2-c1cccc2c1cnn2-c1ccc(-c2ccccc2)cc1
+83,0,CS
+83,1,N=CCCCCCCN
+83,2,N=CCCCCCN
+83,3,N=CCCCCCNC(=O)C(=O)O
+83,4,N=CNCCCCC(=O)O
+83,5,N=CNCCCC(=O)O
+83,6,N=CNCCCC(=O)O
+83,7,CNCCCC(=O)N(C)C
+83,8,CNCCCP(=O)(O)O
+83,9,C=CCNC(=O)C(C#N)=CC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCc1nnc(Cn2ncc3c2CC(C)(C)SC3)o1
+83,12,CCc1nc(-c2cncc(NC(=O)c3cccnc3F)c2)cs1
+83,13,CCc1cccc2c(-c3ccnc(-n4nnc(-c5cccnc5)n4)c3)c[nH]c12
+83,14,CCc1cccc2c(-c3ccnc(-n4nnc(N)n4)c3)c[nH]c12
+83,15,CCc1cccc2c(-c3ccnc4c3ccn4-c3ccc(-c4nn[nH]n4)nc3)n[nH]c12
+83,16,CCc1cccc2c(-c3ccnc4c3ccn4-c3ccc(-c4nn[nH]n4)nc3)n[nH]c12
+83,17,Cc1cccc(-c2cccc3c2cnn3-c2ccnc3[nH]c(-c4ccc(-c5nn[nH]n5)nc4)cc23)c1
+83,18,Cc1cccc(-c2cccc3[nH]c4c(c(-c5ccnc(Nc6ccnc(N)c6)c5)nn4-c4ccc(F)nc4)c23)c1
+83,19,Cc1ccc(-c2cccc3[nH]c4[nH]nc(Nc5ccc(-c6ccnc(N)c6)cc5F)c4c23)cc1
+83,20,Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1cccc2c1cnn2-c1cccc2c1cnn2-c1ccnc(-c2ccnc(F)c2)c1
+84,0,CS
+84,1,N=C(N)NCCCCCO
+84,2,N=C(N)NCCCCO
+84,3,N=C(N)NCCCCO
+84,4,N=C(N)NCCCCO
+84,5,N=C(N)NCCCO
+84,6,CNC(=O)OCCCC(O)C(C)C
+84,7,COC(=O)NCCC(O)(C(F)(F)F)C(F)(F)F
+84,8,CCNC(=O)OCCCC(C)C
+84,9,CCNC(=O)OCCc1cc(Cl)cc(Cl)c1
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1-c1ccc(-c2nn[nH]n2)cc1
+84,12,Cc1nn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1Cc1ccc(C#N)nc1
+84,13,Cc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cc1ccc(-c2cccnc2)cc1
+84,14,Cc1cccc(Oc2ccc(-c3ccc(-c4ccc(N)nc4)cc3)cc2Cl)c1
+84,15,Cc1cccc(Oc2cccc3[nH]nc(-c4ccc(-c5ccc(Cl)cc5Cl)cc4)c23)c1
+84,16,Cc1cccc(Oc2cccc3[nH]nc(-c4ccc(-c5ccc(-c6ccc(C(F)(F)F)nc6)cc5)cc4)c23)c1
+84,17,Cc1cccc(Oc2cccc3[nH]nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(N)cc7)nc6)cc5)cc4)c23)c1
+84,18,Cc1cccc(Oc2cccc3[nH]nc(-c4ccc(-c5ccc(-c6ccc(N)c(F)c6)cc5)cc4)c23)c1
+84,19,Cc1cccc(Oc2cccc3c2cnn3-c2ccc(-c3ccccc3-c3ccc(-c4ccc(N)c(F)c4)cc3)c(F)c2)c1
+84,20,Cc1c(O)c(O)c(-n2ncc3[nH]nc(-c4ccc(-c5ccc(-c6ccccc6-c6ccc(N)c(F)c6)cc5)cc4)c32)c(O)c1O
+85,0,CS
+85,1,CS
+85,2,CS
+85,3,CS
+85,4,CS
+85,5,CS
+85,6,O=S
+85,7,O=S1(=O)N(N2CCCC2)C=C(O)C12CCCCCC2
+85,8,O=C(O)C1C(OCC2CCCCCC2)CN2CCCC12
+85,9,O=C(O)C1CC2C(OCC3CCCCCC3)CC(=O)N2C1
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,COc1ccc2c(c1)C1C(CO2)C(c2ccncc2)=CN1c1ccc(Br)cc1
+85,12,COc1cccc2sc(-n3cc(-c4ccc(Br)cn4)c(-c4ccc(Cl)cc4)n3)nc12
+85,13,Cc1ccc2c(c1)c1c(-c3ccc(Cl)cc3Cl)[nH]nc1c1c(-c3ccc(Cl)cc3Cl)[nH]nc21
+85,14,Cc1ccc2c(c1)CCc1c-2nn(-c2ccc(-c3cc(C#N)ccn3)cc2)c1-c1ccc(Cl)cc1Cl
+85,15,Cc1ccc2c(c1)CCc1c-2nn(-c2ccc(-c3cccc4[nH]cc(Cl)c34)c(Cl)c2)c1-c1c(C)cncc1C
+85,16,Cc1cc2[nH]ncc2c2[nH]ncc12
+85,17,Cc1ccc2c(c1)CCc1c-2nn(-c2ccc(-c3cccc4c3cnn4-c3ccnc(N)c3)c(Cl)c2)c1-c1c(C)cncc1Cl
+85,18,Cc1ccc2c(c1)CCc1cc3cnn(-c4cccc5c4c(-c4ccc(-c6ccnc(N)c6)cc4Cl)nn5-c4c(F)cncc4F)c3cc1-2
+85,19,Cc1ccc2c(c1)CCc1cc3cnn(-c4cccc5c4c(-c4ccc(-c6ccc(N)cc6Cl)cc4N)nn5-c4ccnc(-c5ccncc5)c4)c3cc1-2
+85,20,Cc1ccc2c(c1)CCc1cc3cnn(-c4cccc5c4c(-c4ccc(-c6ccc(N)c(-c7ccc(N)c(Cl)c7)c6)cc4F)nn5-c4ccc(F)cc4)c3cc1-2
+86,0,CS
+86,1,N=CCCCCC(=O)O
+86,2,N=C(N)NCCCC(=O)O
+86,3,N=C(N)NCCCC(=O)O
+86,4,N=C(N)NCCCC(=O)O
+86,5,N=C(N)NN=CCC(=O)O
+86,6,N=C(N)NN=CCC(=O)O
+86,7,N=C(N)NN=CC(=O)C1CCOC1=O
+86,8,CNN(CCC(=O)O)N(O)C=O
+86,9,CNN=C(Cc1ccc(O)cc1)C(=O)c1ccc(O)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,Cc1ccccc1Sc1ccc(-c2cc(C)c(C#N)c(=O)[nH]2)cc1
+86,12,Cc1ccccc1Sc1cccc2[nH]c(C(=O)c3ccc(F)cc3)cc12
+86,13,Cc1ccccc1Sc1cccc2[nH]c(-c3ccc(C#N)cc3)cc12
+86,14,Cc1ccccc1Oc1cccc2c1cc(-c1ccc(-c3cccc4[nH]ncc34)cc1)n2-c1ccncc1F
+86,15,Cc1cccc(Oc2cccc3[nH]nc(-c4cccc5[nH]c(-c6ccncc6)cc45)c23)c1
+86,16,Cc1cccc(Oc2cccc3[nH]nc(-c4cccc5[nH]c(-c6ccc(-c7ccncc7)cc6)cc45)c23)c1
+86,17,Cc1cccc(-c2cccc3[nH]c4c(ccc5[nH]nc(-c6ccc(-c7cccc8[nH]ncc78)cc6)c54)c23)c1
+86,18,Cc1cccc(-c2ccccc2)c1-c1cccc2c1cnn2-c1cccc2[nH]nc(-c3ccc(-c4cccc5[nH]ncc45)cc3)c12
+86,19,Cc1cccc(-c2cccc3c2cnn3-c2cccc3[nH]nc(-c4ccc(-c5cccc6c5cnn6-c5ccc(F)cc5)cc4)c23)c1
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+87,0,CS
+87,1,CS
+87,2,CS
+87,3,N=CNCCCCCCNC(=O)C(=O)O
+87,4,N=CNCCCCCNC(=O)C(=O)O
+87,5,N=CNCCCCCNC(=O)C(O)C(O)C(=O)O
+87,6,N=CNCCCC(N)C(=O)O
+87,7,N=C(N)NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
+87,8,O=C(NCCCN(CCO)Cc1ccccc1)C(c1ccccc1)[N+](=O)[O-]
+87,9,O=C(NCCC=NNC(=S)Nc1ccccc1)c1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1cccc(C=NNC(=O)c2ccc(NC(C)=O)cc2)c1O
+87,12,COc1cccc(-c2csc(NC(=O)c3ccc(C)cc3)c2C(=O)Nc2ccc(Cl)cc2)c1
+87,13,Cc1cccc(-c2n[nH]c3c2C(c2ccc(NC(=N)N)cc2)C(C#N)=C(N)O3)c1
+87,14,Cc1ccc(-c2n[nH]c3sc(-c4ccc(Nc5ccc(N)cc5)cc4)c(-c4ccc(Cl)cc4)c23)cc1
+87,15,Cc1ccc(-c2cccc3c2ccn3-c2ccc(-c3ccc(-n4ccnc4)cc3)cc2)cc1
+87,16,Cc1ccc(-c2cccc3c2cnn3-c2ccc3sc(-c4ccc(-c5nn[nH]n5)nc4)c(-c4ccncc4)c3c2)cc1
+87,17,Cc1ccc(-c2cccc3c2cnn3-c2cccc3c2cc(-c2ccc(-c4cccnc4)cc2)n3-c2ccncc2)cc1
+87,18,Cc1ccc(-c2cccc3sc4c(Nc5ccc(-c6ccc(N)cc6)cc5N)n[nH]c4c23)cc1
+87,19,Cc1ccc(-c2cccc3sc4c(Nc5cccc6c5cnn6-c5ccc(-c6ccccc6-c6ccccc6)cc5)n[nH]c4c23)cc1
+87,20,Cc1ccc(-c2cccc3sc4cnn(-c5ccc(-n6nc7scc(N)c7c6-c6ccc(-c7ccccc7)cc6)cc5C)c4c23)cc1
+88,0,CS
+88,1,CS
+88,2,CS
+88,3,CS
+88,4,CS
+88,5,CS
+88,6,CS
+88,7,CSCCCNC(=O)CC(CC(=O)O)C(=O)NN(CC(N)=O)N=O
+88,8,CSCCCNC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
+88,9,O=C(NCCC1CC(O)CN1C(=O)c1ccccc1)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,COc1cccc(-c2ccc(NC(=O)c3cc(-c4ccccc4C(F)(F)F)cn3C)cc2C(=O)c2ccc(Cl)cc2)c1
+88,12,COc1cccc(-c2cccc3c2cc(C(=O)Nc2ccc(-c4ccnc5[nH]c(=O)[nH]c45)cc2)n3CC(C)(C)C)c1
+88,13,COc1cccc(-c2cccc3[nH]c(C(=O)Nc4ccc(-c5ccc(C#N)cc5)cc4Cl)cc23)c1
+88,14,Cc1cccc(-c2cccc3[nH]c(-c4cccc5c4ccn5-c4ccc(C(=O)Nc5c(Cl)cncc5Cl)cc4C(F)(F)F)cc23)c1
+88,15,Cc1cccc(-c2cccc3c2cnn3-c2cccc3c2cc(-c2ccc(-c4c(Cl)c(Cl)nc(Cl)c4-c4nn[nH]n4)cc2)n3Cc2ccccc2)c1
+88,16,Cc1cccc(-c2cccc3c2cnn3-c2cccc3[nH]c(-c4ccc(-c5c(C#N)c(N)nc6sc7cnccc7c56)cc4)cc23)c1
+88,17,Cc1cccc(-c2cccc3c2cnn3-c2cccc3[nH]c(-c4ccc(-c5ccccc5-c5nn[nH]n5)c(-c5ccnc(N)c5)c4)cc23)c1
+88,18,Cc1cccc(-c2cccc3c2cnn3-c2cccc3c2cnn3-c2ccc(-c3ccccc3-c3nn[nH]n3)cc2C#N)c1
+88,19,Cc1cccc(-c2cccc3c2cnn3-c2cccc3c2cnn3-c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-c4ccccc4-c4ccc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)cc4)cc3)c(N)c2)c1
+88,20,Cc1cccc(-c2ccccc2)c1-c1cccc2c1cnn2-c1cccc2c1cnn2-c1ccc(-c2ccccc2-c2ccccc2-c2ccc(Nc3ccc(-c4ccccc4-c4ccccc4-c4ccc(-c5ccccc5-c5ccc(-c6ccccc6-c6ccccc6)cc5)cc4)cc3)cc2)cc1-c1ccnc(N)c1
+89,0,CS
+89,1,CS
+89,2,CS
+89,3,CS
+89,4,CS
+89,5,CS
+89,6,CS
+89,7,N=C(N)NNC(CC(=O)O)C(=O)O
+89,8,O=C(NCCP(=O)(O)O)N(O)Cc1ccccc1
+89,9,O=C(NN=CC(F)(F)F)Nc1ccccc1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1CCC(c2cccc([N+](=O)[O-])c2)=NN1c1ccc(Cl)cc1
+89,12,COc1cccc2c1c1c(=O)[nH]ccc1n2Cc1ccc(C(F)(F)F)cc1
+89,13,COc1cccc2c1ccn2-c1ccc(C(F)(F)F)cc1C#N
+89,14,Cc1n[nH]c2c1c(-c1ccc(-n3nccc3-c3cccc(F)c3)cc1)nn2C
+89,15,Cc1cccc2c1cnn2-c1ccc(-c2ccccc2-c2nn[nH]n2)c(Cl)c1
+89,16,Cc1cccc2c1cnn2-c1cccc2c3c(ccc12)C(c1ccc(Cl)cc1)=NS3(=O)=O
+89,17,Cc1cccc(-n2ncc3c4ccc5c(-c6ccnc(N)c6)ccnc5c4ccc32)c1
+89,18,Cc1ccc(Oc2cccc3c2cnn3-c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
+89,19,Cc1ccc(O)cc1
+89,20,Cc1ccccc1
+90,0,CS
+90,1,CS
+90,2,CS
+90,3,N=C(N)NCC(=O)O
+90,4,N=C(N)NCC(=O)O
+90,5,N=C(N)NNC(=O)C(O)C(O)C(=O)O
+90,6,O=CN(NC(=O)C(O)C(O)C(=O)O)c1ccccc1
+90,7,O=C(NNC(=O)C(O)c1ccccc1)Oc1ccccc1
+90,8,O=C(NN(C(=O)C1CCCO1)c1ccccc1)Oc1ccccc1
+90,9,COc1ccc(OC(=O)C(C)OC)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,CCOc1cccc2c(C(=O)O)nn(-c3ccc(OC)cc3)c12
+90,12,Cc1ccc(Oc2c(-c3ccc4ncccc4c3)c(C)nn2C)cc1
+90,13,Cc1ccc(Oc2[nH]nc3sc4c(-c5ccc(Cl)cc5)n[nH]c4c23)cc1
+90,14,Cc1ccc(Oc2cccc3[nH]nc(-c4ccc5sc(Cl)cc5c4)c23)cc1
+90,15,Cc1ccc(Oc2cccc3[nH]nc(-c4ccc5sc(Cl)cc5c4)c23)cc1
+90,16,Cc1ccc(Oc2cccc3[nH]nc(-c4cccc5c4cnn5-c4ccc(F)cc4)c23)cc1
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+90,19,Cc1ccc(Oc2cccc3c2cnn3-c2cccc3c2cnn3-c2cccc3[nH]nc(F)c23)cc1
+90,20,Cc1ccc(O)cc1
+91,0,CS
+91,1,CS
+91,2,CS
+91,3,CS
+91,4,CS
+91,5,CS
+91,6,CSC(C)(C)C[PH](C)(O)CCC(=O)OC(C)C
+91,7,CSC(C)(C)CP(=O)(O)CC(O)C(O)C(O)CO
+91,8,O=P(O)(O)CCP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(O)C(O)C1O
+91,9,O=P(O)(OC1OC(CO)C(O)C(O)C1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)C(O)CCC(F)(F)P(=O)(O)O
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,O=[N+]([O-])c1cc(-c2cc(-c3ccc(F)c(Oc4cc(O)ncn4)c3)on2)ccc1O
+91,12,O=[N+]([O-])c1ccc(-c2noc3c(O)nc4ccc(-c5ccc(C(F)(F)F)c(F)c5)cc4c23)cc1
+91,13,CC(C)c1ccc2c(c1)CCC1CC3(C#N)CC(OC(=O)c4ccc(Cl)c(Cl)c4)CCC3N=C21
+91,14,Cc1cccc2sc(-c3ccc(Oc4cccc5c4cc(-c4nn[nH]n4)n5Cc4ccc(Cl)c(Cl)c4)cc3)nc12
+91,15,Cc1cccc2onc(-c3cccc4[nH]c(-c5cccc6c5S(=O)(=O)N=C6Nc5ccc(Oc6ccc(F)nc6)c(F)c5)cc34)c12
+91,16,Cc1cccc2onc(-c3ccc4ccc5cc(-c6cccc7c6S(=O)(=O)N=C7Nc6c(F)cncc6F)[nH]c5c4c3)c12
+91,17,Cc1cccc2onc(-c3ccc4ccc5c6[nH]nc(-c7ccc(-c8ccc(O)c(O)c8)nc7O)c6[nH]c5c4c3)c12
+91,18,Cc1cccc2onc(-c3cccc4c3cnn4-c3ccc(-c4cccc5snc(N)c45)c(F)c3)c12
+91,19,Cc1cccc2onc(-c3cccc4c3cnn4-c3cccc4c3c(-c3ccc(F)c(F)c3)nn4-c3ccc(F)c(F)c3)c12
+91,20,Cc1cccc2onc(-c3cccc4c3cnn4-c3ccc(-c4cccc5c4cnn5-c4ccc(F)c(F)c4)c(F)c3)c12
+92,0,N=C(N)NCCCCCCCN
+92,1,N=C(N)NCCCCCCN
+92,2,N=C(N)NCCCCCCNC(=O)C(N)CC(=O)O
+92,3,N=CNCCCCCCNC(=O)C(N)CC(=O)O
+92,4,N=CNCCCCCNC(=O)C(N)CC(=O)O
+92,5,CNC(=O)CCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
+92,6,CN(C)CCCNC(=O)CC(N)Cc1ccccc1
+92,7,CN(C)CCCNC(=S)N(CCc1ccccc1)Cc1ccccc1
+92,8,CC(C)CCN(CC(C)C)C(=O)Nc1ccc2ccccc2c1
+92,9,CC(C)CN(Cc1ccccc1-n1cnc2ccccc2c1=O)CC(C)C
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(c1cccc(Nc2nc(-c3ccc4[nH]ncc4c3)cs2)c1)c1cccc(C(F)(F)F)c1
+92,12,CCC(c1ccccc1)c1cccc(-n2nc(-c3ccc4[nH]ncc4c3)cc2-c2nn[nH]n2)c1
+92,13,CCc1cccc2sc(Nc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)nc12
+92,14,CCc1cccc2[nH]nc(-c3ccc4c(cnn4-c4cccc(-c5ccc(-n6ccnc6)cc5)c4)c3)c12
+92,15,Cc1ccc(-c2cccc3c2cnn3-c2cccc3nc(Nc4ccc(-c5cccnc5)nc4)sc23)cc1
+92,16,Cc1ccc(-c2cccc3c2cnn3-c2cccc3c4c(ccc23)C(c2ccc(-c3ccncc3)cc2)=NS4(=O)=O)cc1
+92,17,Cc1ccc(-c2cccc3c2cnn3-c2ccc(-n3nccc3-c3cccc(-c4ccc(-c5ccc(C)nc5)cc4)c3)c(F)c2)cc1
+92,18,Cc1ccc(-c2cccc3c2sc2c(-c4ccc(-n5nccc5-c5ccc(Nc6ccc(N)cc6)cc5)cc4)nn(-c4ccc(F)cc4F)c23)cc1
+92,19,Cc1ccc(-c2ccc(-n3ncc4c3c(-c3cccc(-c5ccc(Nc6ccccc6N)c(F)c5)c3)nn4-c3ccc(F)cc3)cc2)cc1
+92,20,Cc1ccc(-c2ccc(-n3ncc4c3c(-c3ccc(Nc5cc6nc(N)sc6cc5-c5ccc(-c6ccc(N)cc6)cc5)cc3F)nn4-c3ccccc3-c3ccc(-n4ccnc4)cc3)cc2)c(C)c1
+93,0,N=CNCCCCCN
+93,1,N=CNCCCCCN
+93,2,N=CNCCCCNCC(=O)O
+93,3,N=CNCCCCNC(=O)C(N)CC(=O)O
+93,4,N=CNCCCCNC(=O)C(N)CC(=O)O
+93,5,N=CNCCCN(CC(N)=O)CC(=O)O
+93,6,N=CNC(CCCN)P(=O)(O)O
+93,7,N=CNC(CCCN)P(=O)(O)O
+93,8,C=N[NH2+]NCCCN(C)C
+93,9,O=c1[nH]c(=S)n2c3ccccc3cc2n1CCNCC(F)(F)F
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,Cc1ccc2nc(NCCN3CCOCC3)c3nnc(C(C)C)n3c2c1
+93,12,Cc1ccc2nc(Nc3ccc(-c4ccccc4)nc3)c3cnc(-c4sc(C)nc4C)n3c2c1
+93,13,Cc1cccc2c1ncc1cc(-c3ccc(CNc4ccccn4)cc3)n(-c3cccnc3)c12
+93,14,Cc1cccc2c1ncc1c2ccc2nc(Nc3cc(-c4nn[nH]n4)cc(-c4ccccc4)n3)sc21
+93,15,Cc1ccc(-c2cccc3c2ccn3-c2ccc(-n3c(-c4cccnc4)nc(-c4cccnc4)c3-c3cccnc3)cc2)cc1
+93,16,Cc1ccc(-c2cccc3c2cnn3-c2ccc3sc(-c4ccc(Nc5cccnc5)nc4)c(-c4cccnc4)c3c2)cc1
+93,17,Cc1ccccc1
+93,18,Cc1ccc(-c2cccc3c2cnn3-c2ccc(-n3nccc3-c3c(-c4cccnc4)cnc(N)c3-c3cccnc3)c3cnsc23)cc1
+93,19,Cc1ccccc1
+93,20,Cc1ccccc1
+94,0,CS
+94,1,CS
+94,2,CS
+94,3,CS
+94,4,CS
+94,5,CS
+94,6,O=S(=O)(NCCCO)N(O)C(F)F
+94,7,O=S(=O)(NCCO)C(F)(F)F
+94,8,C#CCN(CCO)C(=O)OCC
+94,9,O=C(COCc1ccc(F)cc1)NC1CCCC2(CCCCC2)C1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,COc1cccc(-c2cc(Nc3ccc(OC)c(OC)c3)[nH]n2)c1
+94,12,N#Cc1ccc2c(c1)-c1nn(-c3ccc(Cl)cc3)c(N)c1CC2
+94,13,N#Cc1ccc2c(c1)-c1nn(-c3ccc(-c4ccncc4)cc3)cc1CC2
+94,14,Cc1ccc(-c2cccc3c2cnn3-c2ccc3c(N)nccc3c2)cc1
+94,15,Cc1ccc(-c2cccc3c2cnn3-c2cccc3[nH]nc(-c4ccncc4F)c23)cc1
+94,16,Cc1ccc(-c2cccc3c2cnn3-c2cccc3[nH]nc(-c4ccncc4F)c23)cc1
+94,17,Cc1ccc(-c2cccc3c2cnn3-c2cccc3[nH]nc(Nc4ccc(F)c(F)c4)c23)cc1
+94,18,Cc1cccc(Oc2ccc(-n3ncc4ccc5[nH]nc(-c6ccnc(-c7ccncc7)c6)c5c43)cc2-c2ccnc(F)c2)c1
+94,19,Cc1ccc(Oc2ccc(-n3ncc4c3c(-c3ccc(-c5ccccc5C)c(N)c3)nn4C)cc2)cc1
+94,20,Cc1c(O)c(O)c(O)c(O)c1O
+95,0,N=CCCCNCCCO
+95,1,N=CCCCNCC(=O)O
+95,2,N=CNCCCCO
+95,3,N=CNCCCCO
+95,4,N=CNCCCCO
+95,5,N=C(N)NCCCO
+95,6,N=C(N)NCCCO
+95,7,N=C(N)NCCCOCP(=O)(O)O
+95,8,N=C(N)NCCCOP(=O)(O)O
+95,9,CN(C)CCNC(=O)c1cccc2ccccc12
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,Cc1ccc(C(=O)Nc2ccc(Oc3cccnc3)cn2)cc1
+95,12,Cc1ccc(-c2ccc(-n3nc4c(c3-c3cccnc3)CS(=O)(=O)C4)cc2)cc1
+95,13,Cc1ccc(-c2ccc(-n3nc4c(Nc5cccnc5)nncc4c3-c3ccncc3)cc2)cc1
+95,14,Cc1ccc(-c2cccc3c2cnn3-c2ccc(C#N)cn2)cc1
+95,15,Cc1ccc(-c2cccc3c2cnn3-c2ccc(Nc3ccnc4[nH]ccc34)c(C#N)c2)cc1
+95,16,Cc1ccc(-c2cccc3c2cnn3-c2ccc(Nc3ccnc4ccsc34)cc2C#N)cc1
+95,17,Cc1ccc(-c2cccc3c2cnn3-c2ccc(-n3nccc3-c3ccncc3)cc2C#N)cc1
+95,18,Cc1ccc(-c2cccc3c2cnn3-c2cccc3c2cnn3-c2ccc(-c3ccnc(F)c3)cc2)cc1
+95,19,Cc1ccc(-c2cccc3c2cnn3-c2cccc3[nH]nc(Nc4ccc(-c5ccc(N)cc5)cc4F)c23)cc1
+95,20,Cc1ccc(-c2ccc(-n3ncc4c3cnn4-c3cccc(-c4ccc(Nc5ccc(N)cc5)c(F)c4)c3)cc2)cc1C
+96,0,N=CCCCCNCC(=O)O
+96,1,N=CNCCCCCO
+96,2,N=CNCCCCCO
+96,3,N=CNCCCCO
+96,4,N=CNCCCCOCC(=O)O
+96,5,N=CNCCCCOC(=O)C(O)C(O)CO
+96,6,CNCCCN(CCO)N(C(=O)CCO)C(C)(C)C
+96,7,C=CNC(=O)CC1(O)CCCOCC1
+96,8,C=CCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
+96,9,C=CCn1c(=O)n(CC2CCCO2)c2cnc(-c3ccccc3OC)nc21
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1cccc2c1c(CNc1cccc(C(F)(F)F)c1)c(C(=O)O)n2C
+96,12,CCC1CCc2nn(-c3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(N)c2C1
+96,13,CCc1cccc2c1[nH]c1[nH]c(-c3ccc(Nc4ccncc4)cc3)c(C(=O)Nc3cccc(C)c3)c12
+96,14,CCc1cccc2c1[nH]c1c(-c3ccc(Nc4ccncc4)cc3)nn(-c3cccc(C#N)c3)c12
+96,15,CCc1cccc2c1cnn2-c1cccc2[nH]c(-c3ccnc(-c4ccc(C)cc4)c3)cc12
+96,16,Cc1ccc2c(c1)CCc1cc3c(cc1-2)[nH]c1c(-c2ccnc(Nc4ccncc4)c2)cc(-c2cccc(N)c2)cc13
+96,17,Cc1ccc2c(c1)CCc1cc3ccc4c(-c5ccc(Nc6ccncc6)cc5)cn(-c5c(-c6ccncc6)c(Cl)nc6cc[nH]c56)c4c3cc1-2
+96,18,Cc1ccc2c(c1)CCc1cc3ccc4c(cnn4-c4ccc(Nc5cc(F)nc(-c6ccncc6)c5-c5ccncc5)cc4)c3cc1-2
+96,19,Cc1ccc2c(c1)CCc1cc3ccc4c(cnn4-c4ccc(Nc5ccccc5-c5c(-c6ccc(F)cc6)cnc(N)c5-c5ccccc5)cc4)c3cc1-2
+96,20,Cc1ccc(-c2cccc3c2cnn3-c2cccc3c2cnn3-c2ccc(-n3ncc(-c4ccc(-c5ccccc5-c5ccc(-c6ccccc6-c6ccccc6)cc5)cc4)c3-c3ccc(F)cc3)cc2)cc1
+97,0,CS
+97,1,CS
+97,2,CS
+97,3,CS
+97,4,CS
+97,5,CS
+97,6,CS
+97,7,C#CCCC(CCC(C)=O)C(=O)O
+97,8,C#CCC(CCC)C(=O)O
+97,9,O=C(CCC1(C(F)(F)F)CC1)c1ccc(Cl)cc1
+97,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,11,N#Cc1cccc(-c2csc(-c3ccc(C(F)(F)F)nc3)n2)c1
+97,12,CCCc1ccc(-c2[nH]nc(-c3cccnc3)c2-c2ccc(Cl)cc2Cl)cc1
+97,13,CCc1ccc(-c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
+97,14,CCc1ccc(-c2cccc3[nH]nc(-c4ccc(-c5ccc(C)nc5)nc4)c23)cc1
+97,15,CCc1ccc(-c2cccc3[nH]nc(-c4ccc(-c5ccc(-c6ccc(C)nc6)nc5)cc4)c23)cc1
+97,16,Cc1ccc(-c2cccc3[nH]nc(-c4ccc(-c5ccc(-c6ccc(C)nc6)cc5)cc4Cl)c23)cc1
+97,17,Cc1ccc(-c2cccc3[nH]nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(C)nc7)nc6)cc5)cc4)c23)cc1
+97,18,Cc1ccc(-c2ccccc2)cc1-c1cccc2[nH]nc(-c3ccc(-c4ccc(-c5ccccc5-c5ccccc5C(F)(F)F)cc4)cc3F)c12
+97,19,Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1cccc2[nH]nc(-c3ccc(-c4cccc5c4cnn5-c4ccc(-c5ccccc5-c5ccc(F)cc5)cc4)c(F)c3)c12
+97,20,Cc1ccccc1-c1ccc(-c2ccccc2-c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-n4ncc5c(-c6ccc(-c7n[nH]c8cccc(-c9cc(-c%10ccccc%10)cc(-c%10ccccc%10)c9C)c78)cc6)cccc54)cc3)cc2)cc1
+98,0,N=CCCCCCCCCCN
+98,1,N=CCCCCCCCN
+98,2,N=CCCCCCCCN
+98,3,N=CNCCCCCCCCO
+98,4,N=CNCCCCCCNCCCO
+98,5,N=CNCCCCCCNCC(=O)O
+98,6,N=CNCCCCCCNC(=O)OCc1ccccc1
+98,7,CNCCCCNCCC(O)CO
+98,8,COCCNCCCC(O)(c1ccccc1)c1ccccc1
+98,9,CCN(CC)CCCNCC(O)c1ccccc1
+98,10,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,11,CCOc1cc(CNCc2ccccc2C(=O)O)cc(OCC)c1OCC
+98,12,CCCOc1ccc(-c2ccccc2NC(=O)Cc2ccccc2)cc1OC
+98,13,CCCOc1ccc(-c2ccccc2Nc2cccc(C(=O)O)c2)cc1
+98,14,CCCOc1ccc(-c2cccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)c2)cc1
+98,15,CCCOc1ccc(-c2cccc3c2cnn3-c2ccccc2CN)cc1
+98,16,CCc1ccc(Oc2cccc3[nH]nc(-c4cccc(-c5ccc(-c6ccncc6)cc5)c4)c23)cc1
+98,17,Cc1ccc(-c2cc(Oc3cccc4c3cnn4-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4ccccc4)cc3)c2)cc1
+98,18,Cc1ccc(-c2cc(Oc3cccc4c3cnn4-c3ccc(-c4ccccc4CN)cc3)ccc2-c2cccc(N)c2)cc1
+98,19,Cc1ccc(-c2ccc(-n3ncc4c3c(-c3cccc(-c5ccccc5-c5ccccc5)c3)nn4-c3ccc(O)cc3)cc2)cc1
+98,20,Cc1ccc(Oc2ccc(-n3nccc3-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc1
+99,0,CS
+99,1,N=C(N)NCCCC(=O)NC(=O)O
+99,2,N=C(N)NCCCC(=O)NC(=O)O
+99,3,N=C(N)NCCC(=O)NC(=O)C(=O)O
+99,4,CN(C=O)N(CC(=O)O)C(=O)CCNC(=N)N
+99,5,N=C(N)NCCC(=O)N(O)C(=O)O
+99,6,CN(C)CCNC(=O)C(=O)CP(=O)(O)O
+99,7,CN(C)CCN(C(=O)CP(=O)(O)O)N1CCCC1
+99,8,CN(CC(=O)O)C(=O)CN(C)c1cccc2ccccc12
+99,9,CC(C(=O)NC1(C#N)CC1)N1C(=O)c2ccccc2C1=O
+99,10,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+99,11,CC(=O)c1cccc(-n2ncc3c2OC(N)=C(C#N)C3c2cccc([N+](=O)[O-])c2)c1
+99,12,CC(=O)c1cccc2c1cnn2-c1nc(-c2cccc(F)c2F)cs1
+99,13,Cc1cccc2sc(-n3ncc(C(=O)Nc4cccc(Cl)c4)c3-c3ccc(F)cc3)nc12
+99,14,Cc1cccc2sc(-n3cc(-c4ccc(-n5nccc5-c5c(F)cnc6ccsc56)c(F)c4)cn3)nc12
+99,15,Cc1cccc2sc(-n3cc4c(ccc5c(-c6ccc(C#N)cc6)cn(-c6c(F)cncc6F)c54)n3)nc12
+99,16,Cc1cccc2c1cnn2-c1cccc2c1cnn2-c1ccc(-c2cccc3snc(N)c23)c(F)c1
+99,17,Cc1cccc2c1cnn2-c1cccc2c1cnn2-c1ccc(-c2cccc3snc(N)c23)c(F)c1
+99,18,Cc1ccccc1
+99,19,Cc1ccccc1
+99,20,Cc1ccccc1
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..dd2722a4587b99fb65b66c77485385f3b4dbe108
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_PCA/10_100/output.txt
@@ -0,0 +1,562 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=none --contrastive_SSL=contrastive_SSL_PCA --alpha_step_option=first_last --alpha_01=1 --alpha_02=0 --alpha_03=0 --output_folder=results_manipulation/chembl/contrastive_SSL_PCA/10_100
+Thu Aug 25 11:28:52 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1, alpha=3.0, alpha_01=1.0, alpha_02=0.0, alpha_03=0.0, alpha_split_num=21, alpha_step_option='first_last', alpha_step_option_random_num=20, atom_vocab=<hgraph.vocab.Vocab object at 0x2accb5518790>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_PCA', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='none', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_PCA/10_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_PCA/10_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_PCA/10_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 21.49 seconds, Data: Thu Aug 25 11:30:09 2022
+Loading from results_manipulation/chembl/contrastive_SSL_PCA/10_100/generated_latent_z.npy.
+codes torch.Size([100, 32])
+direction_list:  torch.Size([10, 32])
+direction_list tensor([[-0.1776, -1.0008, -0.0906, -3.0520, -0.2850, -0.4966, -0.2643, -1.1011,
+         -0.9248,  0.1588, -0.9586,  2.7507,  0.7753,  2.8230, -1.9084, -1.4809,
+          4.2875, -0.2608,  0.6444, -2.9018, -2.1859,  0.3711, -0.7782, -1.9371,
+         -0.3572,  2.5879, -0.3965,  8.3701, -0.3473, -0.3651, -1.1766, -0.3217],
+        [-0.1633, -1.1564, -0.0687,  3.4970, -0.0514, -0.8450, -0.0806, -0.3513,
+         -3.1235,  1.4561, -1.7584, -4.3899,  0.3481,  4.8704,  0.0470, -2.8034,
+          0.8312, -0.0558, -4.2019,  0.5777,  2.0391,  0.1873,  1.2359,  4.7658,
+         -0.0706, -2.7691, -0.1851,  2.3789,  0.1373, -0.0581, -0.3725,  0.1332],
+        [-0.0689,  0.8358, -0.2493, -0.5269, -0.0556,  0.5333, -0.0911,  0.3261,
+          2.6045, -0.2498, -4.0763,  5.8708, -1.0643,  5.8297, -0.7948, -0.9251,
+          0.3849, -0.1127, -1.6236,  1.1091, -2.1155, -1.4209, -0.6024,  1.3760,
+          0.0247, -0.2731, -0.0384, -4.2263, -0.1300, -0.0842, -0.3288,  0.1631],
+        [-0.2274,  2.3852, -0.1215,  0.6303, -0.0984, -0.4967, -0.1243, -0.4612,
+         -0.5854,  0.0142, -1.2183,  1.7681, -1.9419,  0.1550,  2.8519,  3.9546,
+          0.2306, -0.2397, -0.7507, -4.2650,  4.7214, -0.8618, -3.9172,  0.5762,
+         -0.1109, -1.4013, -0.1948,  0.8981, -0.1735, -0.1359, -0.7098, -0.1498],
+        [-0.3505, -2.4476,  0.5248, -1.1397, -0.1930,  1.4766, -0.2530, -2.1864,
+          4.1262,  0.7955, -3.3970, -2.7762,  0.0205,  0.4189,  4.4693, -1.2513,
+         -1.2996, -0.1145,  3.1996,  1.1444,  0.0854, -1.8809, -1.6797,  0.8417,
+         -0.1928,  0.6505, -0.2112,  1.5196, -0.0832, -0.1578,  0.8354, -0.4940],
+        [ 0.0146, -0.3941, -1.9717, -3.1982, -0.0527,  1.5600,  0.0433, -0.3310,
+         -1.1595, -1.9382,  3.2115,  0.3397, -1.7778, -0.7775,  4.5634, -0.7585,
+          3.3667, -0.1054, -2.2394,  0.1121, -1.4150, -0.5599,  0.6886,  3.1657,
+          0.0253,  0.8802,  0.0621, -1.0017, -0.1032, -0.1091,  0.3253, -0.4657],
+        [ 0.3019,  1.5778,  1.4197, -2.3870,  0.2991,  0.7505,  0.5409, -0.1561,
+          1.9630,  2.3496, -0.4206, -1.5856,  0.3713, -2.1937, -2.9517,  1.6050,
+         -0.4278,  0.2412, -2.3960, -1.2039, -2.9095, -0.4108, -2.3313,  3.8156,
+          0.2267, -0.5031,  0.3662,  0.6799,  0.4710,  0.2682,  0.9166,  1.7128],
+        [ 0.3086,  1.3623, -1.6315,  2.8145, -0.0095, -0.6500, -0.0689, -0.2498,
+         -0.6711, -0.5628,  0.4219, -1.0071,  1.3841, -0.2715, -0.8870, -2.8784,
+          1.6564,  0.0891,  0.3215, -0.3109,  0.4381, -1.5119, -4.4204,  0.2422,
+          0.0650,  4.6633,  0.1032, -1.6480,  0.1966,  0.1602,  1.4970,  1.0550],
+        [-0.2684,  1.5183, -1.1785,  2.8050, -0.0736, -1.8978,  0.1221,  1.1369,
+          3.2333,  0.5948, -1.7016, -0.9958, -0.5461, -1.6869,  1.9100, -0.1772,
+          2.5120,  0.0889, -2.1634, -1.8270, -2.0501, -0.5441,  2.5737, -2.1941,
+          0.0867, -0.3307,  0.0142,  0.3379, -0.2654,  0.0192,  0.0918,  0.8559],
+        [-0.2081,  0.6205,  0.0300, -1.3908, -0.1402,  0.1593, -0.1742, -0.3476,
+         -3.4252,  5.6253, -1.2145, -1.0168, -0.5816,  0.8647,  1.0579,  1.3452,
+          1.0973, -0.1397,  0.7301, -0.0569, -0.8554, -0.4855,  0.7933, -1.7129,
+         -0.2861,  1.3739, -0.1107, -2.0056, -0.0924, -0.1548,  1.1701, -0.4685]],
+       device='cuda:0')
+Got exception in direction 2
+valid direction index [0, 1, 3, 4, 5, 6, 7, 8, 9]
+invalid count: 0
+(2, 0)	tanimoto	direction-0	success ratio: 2.0
+(2, 0.2)	tanimoto	direction-0	success ratio: 41.0
+(3, 0)	tanimoto	direction-0	success ratio: 2.0
+(3, 0.2)	tanimoto	direction-0	success ratio: 41.0
+(4, 0)	tanimoto	direction-0	success ratio: 2.0
+(4, 0.2)	tanimoto	direction-0	success ratio: 41.0
+(5, 0)	tanimoto	direction-0	success ratio: 2.0
+(5, 0.2)	tanimoto	direction-0	success ratio: 41.0
+invalid count: 0
+(2, 0)	tanimoto	direction-1	success ratio: 0.0
+(2, 0.2)	tanimoto	direction-1	success ratio: 26.0
+(3, 0)	tanimoto	direction-1	success ratio: 0.0
+(3, 0.2)	tanimoto	direction-1	success ratio: 26.0
+(4, 0)	tanimoto	direction-1	success ratio: 0.0
+(4, 0.2)	tanimoto	direction-1	success ratio: 26.0
+(5, 0)	tanimoto	direction-1	success ratio: 0.0
+(5, 0.2)	tanimoto	direction-1	success ratio: 26.0
+invalid count: 0
+(2, 0)	tanimoto	direction-3	success ratio: 0.0
+(2, 0.2)	tanimoto	direction-3	success ratio: 14.0
+(3, 0)	tanimoto	direction-3	success ratio: 0.0
+(3, 0.2)	tanimoto	direction-3	success ratio: 14.0
+(4, 0)	tanimoto	direction-3	success ratio: 0.0
+(4, 0.2)	tanimoto	direction-3	success ratio: 14.0
+(5, 0)	tanimoto	direction-3	success ratio: 0.0
+(5, 0.2)	tanimoto	direction-3	success ratio: 14.0
+invalid count: 0
+(2, 0)	tanimoto	direction-4	success ratio: 4.0
+(2, 0.2)	tanimoto	direction-4	success ratio: 41.0
+(3, 0)	tanimoto	direction-4	success ratio: 4.0
+(3, 0.2)	tanimoto	direction-4	success ratio: 41.0
+(4, 0)	tanimoto	direction-4	success ratio: 4.0
+(4, 0.2)	tanimoto	direction-4	success ratio: 41.0
+(5, 0)	tanimoto	direction-4	success ratio: 4.0
+(5, 0.2)	tanimoto	direction-4	success ratio: 41.0
+invalid count: 0
+(2, 0)	tanimoto	direction-5	success ratio: 0.0
+(2, 0.2)	tanimoto	direction-5	success ratio: 5.0
+(3, 0)	tanimoto	direction-5	success ratio: 0.0
+(3, 0.2)	tanimoto	direction-5	success ratio: 5.0
+(4, 0)	tanimoto	direction-5	success ratio: 0.0
+(4, 0.2)	tanimoto	direction-5	success ratio: 5.0
+(5, 0)	tanimoto	direction-5	success ratio: 0.0
+(5, 0.2)	tanimoto	direction-5	success ratio: 5.0
+invalid count: 0
+(2, 0)	tanimoto	direction-6	success ratio: 0.0
+(2, 0.2)	tanimoto	direction-6	success ratio: 18.0
+(3, 0)	tanimoto	direction-6	success ratio: 0.0
+(3, 0.2)	tanimoto	direction-6	success ratio: 18.0
+(4, 0)	tanimoto	direction-6	success ratio: 0.0
+(4, 0.2)	tanimoto	direction-6	success ratio: 18.0
+(5, 0)	tanimoto	direction-6	success ratio: 0.0
+(5, 0.2)	tanimoto	direction-6	success ratio: 18.0
+invalid count: 0
+(2, 0)	tanimoto	direction-7	success ratio: 1.0
+(2, 0.2)	tanimoto	direction-7	success ratio: 14.0
+(3, 0)	tanimoto	direction-7	success ratio: 1.0
+(3, 0.2)	tanimoto	direction-7	success ratio: 14.0
+(4, 0)	tanimoto	direction-7	success ratio: 1.0
+(4, 0.2)	tanimoto	direction-7	success ratio: 14.0
+(5, 0)	tanimoto	direction-7	success ratio: 1.0
+(5, 0.2)	tanimoto	direction-7	success ratio: 14.0
+invalid count: 0
+(2, 0)	tanimoto	direction-8	success ratio: 0.0
+(2, 0.2)	tanimoto	direction-8	success ratio: 15.0
+(3, 0)	tanimoto	direction-8	success ratio: 0.0
+(3, 0.2)	tanimoto	direction-8	success ratio: 15.0
+(4, 0)	tanimoto	direction-8	success ratio: 0.0
+(4, 0.2)	tanimoto	direction-8	success ratio: 15.0
+(5, 0)	tanimoto	direction-8	success ratio: 0.0
+(5, 0.2)	tanimoto	direction-8	success ratio: 15.0
+invalid count: 0
+(2, 0)	tanimoto	direction-9	success ratio: 0.0
+(2, 0.2)	tanimoto	direction-9	success ratio: 9.0
+(3, 0)	tanimoto	direction-9	success ratio: 0.0
+(3, 0.2)	tanimoto	direction-9	success ratio: 9.0
+(4, 0)	tanimoto	direction-9	success ratio: 0.0
+(4, 0.2)	tanimoto	direction-9	success ratio: 9.0
+(5, 0)	tanimoto	direction-9	success ratio: 0.0
+(5, 0.2)	tanimoto	direction-9	success ratio: 9.0
+invalid count: 0
+(2, 0)	MolLogP	direction-0	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-0	success ratio: 2.0
+(3, 0)	MolLogP	direction-0	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-0	success ratio: 2.0
+(4, 0)	MolLogP	direction-0	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-0	success ratio: 2.0
+(5, 0)	MolLogP	direction-0	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-0	success ratio: 2.0
+invalid count: 0
+(2, 0)	MolLogP	direction-1	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-1	success ratio: 1.0
+(3, 0)	MolLogP	direction-1	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-1	success ratio: 1.0
+(4, 0)	MolLogP	direction-1	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-1	success ratio: 1.0
+(5, 0)	MolLogP	direction-1	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-1	success ratio: 1.0
+invalid count: 0
+(2, 0)	MolLogP	direction-3	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-3	success ratio: 1.0
+(3, 0)	MolLogP	direction-3	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-3	success ratio: 1.0
+(4, 0)	MolLogP	direction-3	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-3	success ratio: 1.0
+(5, 0)	MolLogP	direction-3	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-3	success ratio: 1.0
+invalid count: 0
+(2, 0)	MolLogP	direction-4	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-4	success ratio: 0.0
+(3, 0)	MolLogP	direction-4	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-4	success ratio: 0.0
+(4, 0)	MolLogP	direction-4	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-4	success ratio: 0.0
+(5, 0)	MolLogP	direction-4	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-4	success ratio: 0.0
+invalid count: 0
+(2, 0)	MolLogP	direction-5	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-5	success ratio: 0.0
+(3, 0)	MolLogP	direction-5	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-5	success ratio: 0.0
+(4, 0)	MolLogP	direction-5	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-5	success ratio: 0.0
+(5, 0)	MolLogP	direction-5	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-5	success ratio: 0.0
+invalid count: 0
+(2, 0)	MolLogP	direction-6	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-6	success ratio: 8.0
+(3, 0)	MolLogP	direction-6	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-6	success ratio: 8.0
+(4, 0)	MolLogP	direction-6	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-6	success ratio: 8.0
+(5, 0)	MolLogP	direction-6	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-6	success ratio: 8.0
+invalid count: 0
+(2, 0)	MolLogP	direction-7	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-7	success ratio: 0.0
+(3, 0)	MolLogP	direction-7	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-7	success ratio: 0.0
+(4, 0)	MolLogP	direction-7	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-7	success ratio: 0.0
+(5, 0)	MolLogP	direction-7	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-7	success ratio: 0.0
+invalid count: 0
+(2, 0)	MolLogP	direction-8	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-8	success ratio: 18.0
+(3, 0)	MolLogP	direction-8	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-8	success ratio: 18.0
+(4, 0)	MolLogP	direction-8	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-8	success ratio: 18.0
+(5, 0)	MolLogP	direction-8	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-8	success ratio: 18.0
+invalid count: 0
+(2, 0)	MolLogP	direction-9	success ratio: 1.0
+(2, 0.2)	MolLogP	direction-9	success ratio: 5.0
+(3, 0)	MolLogP	direction-9	success ratio: 1.0
+(3, 0.2)	MolLogP	direction-9	success ratio: 5.0
+(4, 0)	MolLogP	direction-9	success ratio: 1.0
+(4, 0.2)	MolLogP	direction-9	success ratio: 5.0
+(5, 0)	MolLogP	direction-9	success ratio: 1.0
+(5, 0.2)	MolLogP	direction-9	success ratio: 5.0
+invalid count: 0
+(2, 0)	TPSA	direction-0	success ratio: 0.0
+(2, 0.2)	TPSA	direction-0	success ratio: 3.0
+(3, 0)	TPSA	direction-0	success ratio: 0.0
+(3, 0.2)	TPSA	direction-0	success ratio: 3.0
+(4, 0)	TPSA	direction-0	success ratio: 0.0
+(4, 0.2)	TPSA	direction-0	success ratio: 3.0
+(5, 0)	TPSA	direction-0	success ratio: 0.0
+(5, 0.2)	TPSA	direction-0	success ratio: 3.0
+invalid count: 0
+(2, 0)	TPSA	direction-1	success ratio: 0.0
+(2, 0.2)	TPSA	direction-1	success ratio: 0.0
+(3, 0)	TPSA	direction-1	success ratio: 0.0
+(3, 0.2)	TPSA	direction-1	success ratio: 0.0
+(4, 0)	TPSA	direction-1	success ratio: 0.0
+(4, 0.2)	TPSA	direction-1	success ratio: 0.0
+(5, 0)	TPSA	direction-1	success ratio: 0.0
+(5, 0.2)	TPSA	direction-1	success ratio: 0.0
+invalid count: 0
+(2, 0)	TPSA	direction-3	success ratio: 0.0
+(2, 0.2)	TPSA	direction-3	success ratio: 1.0
+(3, 0)	TPSA	direction-3	success ratio: 0.0
+(3, 0.2)	TPSA	direction-3	success ratio: 1.0
+(4, 0)	TPSA	direction-3	success ratio: 0.0
+(4, 0.2)	TPSA	direction-3	success ratio: 1.0
+(5, 0)	TPSA	direction-3	success ratio: 0.0
+(5, 0.2)	TPSA	direction-3	success ratio: 1.0
+invalid count: 0
+(2, 0)	TPSA	direction-4	success ratio: 0.0
+(2, 0.2)	TPSA	direction-4	success ratio: 2.0
+(3, 0)	TPSA	direction-4	success ratio: 0.0
+(3, 0.2)	TPSA	direction-4	success ratio: 2.0
+(4, 0)	TPSA	direction-4	success ratio: 0.0
+(4, 0.2)	TPSA	direction-4	success ratio: 2.0
+(5, 0)	TPSA	direction-4	success ratio: 0.0
+(5, 0.2)	TPSA	direction-4	success ratio: 2.0
+invalid count: 0
+(2, 0)	TPSA	direction-5	success ratio: 0.0
+(2, 0.2)	TPSA	direction-5	success ratio: 1.0
+(3, 0)	TPSA	direction-5	success ratio: 0.0
+(3, 0.2)	TPSA	direction-5	success ratio: 1.0
+(4, 0)	TPSA	direction-5	success ratio: 0.0
+(4, 0.2)	TPSA	direction-5	success ratio: 1.0
+(5, 0)	TPSA	direction-5	success ratio: 0.0
+(5, 0.2)	TPSA	direction-5	success ratio: 1.0
+invalid count: 0
+(2, 0)	TPSA	direction-6	success ratio: 0.0
+(2, 0.2)	TPSA	direction-6	success ratio: 0.0
+(3, 0)	TPSA	direction-6	success ratio: 0.0
+(3, 0.2)	TPSA	direction-6	success ratio: 0.0
+(4, 0)	TPSA	direction-6	success ratio: 0.0
+(4, 0.2)	TPSA	direction-6	success ratio: 0.0
+(5, 0)	TPSA	direction-6	success ratio: 0.0
+(5, 0.2)	TPSA	direction-6	success ratio: 0.0
+invalid count: 0
+(2, 0)	TPSA	direction-7	success ratio: 0.0
+(2, 0.2)	TPSA	direction-7	success ratio: 2.0
+(3, 0)	TPSA	direction-7	success ratio: 0.0
+(3, 0.2)	TPSA	direction-7	success ratio: 2.0
+(4, 0)	TPSA	direction-7	success ratio: 0.0
+(4, 0.2)	TPSA	direction-7	success ratio: 2.0
+(5, 0)	TPSA	direction-7	success ratio: 0.0
+(5, 0.2)	TPSA	direction-7	success ratio: 2.0
+invalid count: 0
+(2, 0)	TPSA	direction-8	success ratio: 0.0
+(2, 0.2)	TPSA	direction-8	success ratio: 4.0
+(3, 0)	TPSA	direction-8	success ratio: 0.0
+(3, 0.2)	TPSA	direction-8	success ratio: 4.0
+(4, 0)	TPSA	direction-8	success ratio: 0.0
+(4, 0.2)	TPSA	direction-8	success ratio: 4.0
+(5, 0)	TPSA	direction-8	success ratio: 0.0
+(5, 0.2)	TPSA	direction-8	success ratio: 4.0
+invalid count: 0
+(2, 0)	TPSA	direction-9	success ratio: 0.0
+(2, 0.2)	TPSA	direction-9	success ratio: 0.0
+(3, 0)	TPSA	direction-9	success ratio: 0.0
+(3, 0.2)	TPSA	direction-9	success ratio: 0.0
+(4, 0)	TPSA	direction-9	success ratio: 0.0
+(4, 0.2)	TPSA	direction-9	success ratio: 0.0
+(5, 0)	TPSA	direction-9	success ratio: 0.0
+(5, 0.2)	TPSA	direction-9	success ratio: 0.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-0	success ratio: 0.0
+(2, 0.2)	HeavyAtomCount	direction-0	success ratio: 14.0
+(3, 0)	HeavyAtomCount	direction-0	success ratio: 0.0
+(3, 0.2)	HeavyAtomCount	direction-0	success ratio: 14.0
+(4, 0)	HeavyAtomCount	direction-0	success ratio: 0.0
+(4, 0.2)	HeavyAtomCount	direction-0	success ratio: 14.0
+(5, 0)	HeavyAtomCount	direction-0	success ratio: 0.0
+(5, 0.2)	HeavyAtomCount	direction-0	success ratio: 14.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-1	success ratio: 0.0
+(2, 0.2)	HeavyAtomCount	direction-1	success ratio: 5.0
+(3, 0)	HeavyAtomCount	direction-1	success ratio: 0.0
+(3, 0.2)	HeavyAtomCount	direction-1	success ratio: 5.0
+(4, 0)	HeavyAtomCount	direction-1	success ratio: 0.0
+(4, 0.2)	HeavyAtomCount	direction-1	success ratio: 5.0
+(5, 0)	HeavyAtomCount	direction-1	success ratio: 0.0
+(5, 0.2)	HeavyAtomCount	direction-1	success ratio: 5.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-3	success ratio: 2.0
+(2, 0.2)	HeavyAtomCount	direction-3	success ratio: 20.0
+(3, 0)	HeavyAtomCount	direction-3	success ratio: 2.0
+(3, 0.2)	HeavyAtomCount	direction-3	success ratio: 20.0
+(4, 0)	HeavyAtomCount	direction-3	success ratio: 2.0
+(4, 0.2)	HeavyAtomCount	direction-3	success ratio: 20.0
+(5, 0)	HeavyAtomCount	direction-3	success ratio: 2.0
+(5, 0.2)	HeavyAtomCount	direction-3	success ratio: 20.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-4	success ratio: 0.0
+(2, 0.2)	HeavyAtomCount	direction-4	success ratio: 21.0
+(3, 0)	HeavyAtomCount	direction-4	success ratio: 0.0
+(3, 0.2)	HeavyAtomCount	direction-4	success ratio: 21.0
+(4, 0)	HeavyAtomCount	direction-4	success ratio: 0.0
+(4, 0.2)	HeavyAtomCount	direction-4	success ratio: 21.0
+(5, 0)	HeavyAtomCount	direction-4	success ratio: 0.0
+(5, 0.2)	HeavyAtomCount	direction-4	success ratio: 21.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-5	success ratio: 0.0
+(2, 0.2)	HeavyAtomCount	direction-5	success ratio: 1.0
+(3, 0)	HeavyAtomCount	direction-5	success ratio: 0.0
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+(4, 0)	HeavyAtomCount	direction-5	success ratio: 0.0
+(4, 0.2)	HeavyAtomCount	direction-5	success ratio: 1.0
+(5, 0)	HeavyAtomCount	direction-5	success ratio: 0.0
+(5, 0.2)	HeavyAtomCount	direction-5	success ratio: 1.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-6	success ratio: 1.0
+(2, 0.2)	HeavyAtomCount	direction-6	success ratio: 37.0
+(3, 0)	HeavyAtomCount	direction-6	success ratio: 1.0
+(3, 0.2)	HeavyAtomCount	direction-6	success ratio: 37.0
+(4, 0)	HeavyAtomCount	direction-6	success ratio: 1.0
+(4, 0.2)	HeavyAtomCount	direction-6	success ratio: 37.0
+(5, 0)	HeavyAtomCount	direction-6	success ratio: 1.0
+(5, 0.2)	HeavyAtomCount	direction-6	success ratio: 37.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-7	success ratio: 0.0
+(2, 0.2)	HeavyAtomCount	direction-7	success ratio: 28.0
+(3, 0)	HeavyAtomCount	direction-7	success ratio: 0.0
+(3, 0.2)	HeavyAtomCount	direction-7	success ratio: 28.0
+(4, 0)	HeavyAtomCount	direction-7	success ratio: 0.0
+(4, 0.2)	HeavyAtomCount	direction-7	success ratio: 28.0
+(5, 0)	HeavyAtomCount	direction-7	success ratio: 0.0
+(5, 0.2)	HeavyAtomCount	direction-7	success ratio: 28.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-8	success ratio: 0.0
+(2, 0.2)	HeavyAtomCount	direction-8	success ratio: 16.0
+(3, 0)	HeavyAtomCount	direction-8	success ratio: 0.0
+(3, 0.2)	HeavyAtomCount	direction-8	success ratio: 16.0
+(4, 0)	HeavyAtomCount	direction-8	success ratio: 0.0
+(4, 0.2)	HeavyAtomCount	direction-8	success ratio: 16.0
+(5, 0)	HeavyAtomCount	direction-8	success ratio: 0.0
+(5, 0.2)	HeavyAtomCount	direction-8	success ratio: 16.0
+invalid count: 0
+(2, 0)	HeavyAtomCount	direction-9	success ratio: 0.0
+(2, 0.2)	HeavyAtomCount	direction-9	success ratio: 17.0
+(3, 0)	HeavyAtomCount	direction-9	success ratio: 0.0
+(3, 0.2)	HeavyAtomCount	direction-9	success ratio: 17.0
+(4, 0)	HeavyAtomCount	direction-9	success ratio: 0.0
+(4, 0.2)	HeavyAtomCount	direction-9	success ratio: 17.0
+(5, 0)	HeavyAtomCount	direction-9	success ratio: 0.0
+(5, 0.2)	HeavyAtomCount	direction-9	success ratio: 17.0
+invalid count: 0
+(2, 0)	MolWt	direction-0	success ratio: 0.0
+(2, 0.2)	MolWt	direction-0	success ratio: 8.0
+(3, 0)	MolWt	direction-0	success ratio: 0.0
+(3, 0.2)	MolWt	direction-0	success ratio: 8.0
+(4, 0)	MolWt	direction-0	success ratio: 0.0
+(4, 0.2)	MolWt	direction-0	success ratio: 8.0
+(5, 0)	MolWt	direction-0	success ratio: 0.0
+(5, 0.2)	MolWt	direction-0	success ratio: 8.0
+invalid count: 0
+(2, 0)	MolWt	direction-1	success ratio: 0.0
+(2, 0.2)	MolWt	direction-1	success ratio: 5.0
+(3, 0)	MolWt	direction-1	success ratio: 0.0
+(3, 0.2)	MolWt	direction-1	success ratio: 5.0
+(4, 0)	MolWt	direction-1	success ratio: 0.0
+(4, 0.2)	MolWt	direction-1	success ratio: 5.0
+(5, 0)	MolWt	direction-1	success ratio: 0.0
+(5, 0.2)	MolWt	direction-1	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-3	success ratio: 2.0
+(2, 0.2)	MolWt	direction-3	success ratio: 18.0
+(3, 0)	MolWt	direction-3	success ratio: 2.0
+(3, 0.2)	MolWt	direction-3	success ratio: 18.0
+(4, 0)	MolWt	direction-3	success ratio: 2.0
+(4, 0.2)	MolWt	direction-3	success ratio: 18.0
+(5, 0)	MolWt	direction-3	success ratio: 2.0
+(5, 0.2)	MolWt	direction-3	success ratio: 18.0
+invalid count: 0
+(2, 0)	MolWt	direction-4	success ratio: 0.0
+(2, 0.2)	MolWt	direction-4	success ratio: 14.0
+(3, 0)	MolWt	direction-4	success ratio: 0.0
+(3, 0.2)	MolWt	direction-4	success ratio: 14.0
+(4, 0)	MolWt	direction-4	success ratio: 0.0
+(4, 0.2)	MolWt	direction-4	success ratio: 14.0
+(5, 0)	MolWt	direction-4	success ratio: 0.0
+(5, 0.2)	MolWt	direction-4	success ratio: 14.0
+invalid count: 0
+(2, 0)	MolWt	direction-5	success ratio: 0.0
+(2, 0.2)	MolWt	direction-5	success ratio: 2.0
+(3, 0)	MolWt	direction-5	success ratio: 0.0
+(3, 0.2)	MolWt	direction-5	success ratio: 2.0
+(4, 0)	MolWt	direction-5	success ratio: 0.0
+(4, 0.2)	MolWt	direction-5	success ratio: 2.0
+(5, 0)	MolWt	direction-5	success ratio: 0.0
+(5, 0.2)	MolWt	direction-5	success ratio: 2.0
+invalid count: 0
+(2, 0)	MolWt	direction-6	success ratio: 0.0
+(2, 0.2)	MolWt	direction-6	success ratio: 34.0
+(3, 0)	MolWt	direction-6	success ratio: 0.0
+(3, 0.2)	MolWt	direction-6	success ratio: 34.0
+(4, 0)	MolWt	direction-6	success ratio: 0.0
+(4, 0.2)	MolWt	direction-6	success ratio: 34.0
+(5, 0)	MolWt	direction-6	success ratio: 0.0
+(5, 0.2)	MolWt	direction-6	success ratio: 34.0
+invalid count: 0
+(2, 0)	MolWt	direction-7	success ratio: 0.0
+(2, 0.2)	MolWt	direction-7	success ratio: 35.0
+(3, 0)	MolWt	direction-7	success ratio: 0.0
+(3, 0.2)	MolWt	direction-7	success ratio: 35.0
+(4, 0)	MolWt	direction-7	success ratio: 0.0
+(4, 0.2)	MolWt	direction-7	success ratio: 35.0
+(5, 0)	MolWt	direction-7	success ratio: 0.0
+(5, 0.2)	MolWt	direction-7	success ratio: 35.0
+invalid count: 0
+(2, 0)	MolWt	direction-8	success ratio: 0.0
+(2, 0.2)	MolWt	direction-8	success ratio: 13.0
+(3, 0)	MolWt	direction-8	success ratio: 0.0
+(3, 0.2)	MolWt	direction-8	success ratio: 13.0
+(4, 0)	MolWt	direction-8	success ratio: 0.0
+(4, 0.2)	MolWt	direction-8	success ratio: 13.0
+(5, 0)	MolWt	direction-8	success ratio: 0.0
+(5, 0.2)	MolWt	direction-8	success ratio: 13.0
+invalid count: 0
+(2, 0)	MolWt	direction-9	success ratio: 0.0
+(2, 0.2)	MolWt	direction-9	success ratio: 11.0
+(3, 0)	MolWt	direction-9	success ratio: 0.0
+(3, 0.2)	MolWt	direction-9	success ratio: 11.0
+(4, 0)	MolWt	direction-9	success ratio: 0.0
+(4, 0.2)	MolWt	direction-9	success ratio: 11.0
+(5, 0)	MolWt	direction-9	success ratio: 0.0
+(5, 0.2)	MolWt	direction-9	success ratio: 11.0
+invalid count: 0
+(2, 0)	qed	direction-0	success ratio: 0.0
+(2, 0.2)	qed	direction-0	success ratio: 0.0
+(3, 0)	qed	direction-0	success ratio: 0.0
+(3, 0.2)	qed	direction-0	success ratio: 0.0
+(4, 0)	qed	direction-0	success ratio: 0.0
+(4, 0.2)	qed	direction-0	success ratio: 0.0
+(5, 0)	qed	direction-0	success ratio: 0.0
+(5, 0.2)	qed	direction-0	success ratio: 0.0
+invalid count: 0
+(2, 0)	qed	direction-1	success ratio: 0.0
+(2, 0.2)	qed	direction-1	success ratio: 1.0
+(3, 0)	qed	direction-1	success ratio: 0.0
+(3, 0.2)	qed	direction-1	success ratio: 1.0
+(4, 0)	qed	direction-1	success ratio: 0.0
+(4, 0.2)	qed	direction-1	success ratio: 1.0
+(5, 0)	qed	direction-1	success ratio: 0.0
+(5, 0.2)	qed	direction-1	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-3	success ratio: 0.0
+(2, 0.2)	qed	direction-3	success ratio: 0.0
+(3, 0)	qed	direction-3	success ratio: 0.0
+(3, 0.2)	qed	direction-3	success ratio: 0.0
+(4, 0)	qed	direction-3	success ratio: 0.0
+(4, 0.2)	qed	direction-3	success ratio: 0.0
+(5, 0)	qed	direction-3	success ratio: 0.0
+(5, 0.2)	qed	direction-3	success ratio: 0.0
+invalid count: 0
+(2, 0)	qed	direction-4	success ratio: 0.0
+(2, 0.2)	qed	direction-4	success ratio: 0.0
+(3, 0)	qed	direction-4	success ratio: 0.0
+(3, 0.2)	qed	direction-4	success ratio: 0.0
+(4, 0)	qed	direction-4	success ratio: 0.0
+(4, 0.2)	qed	direction-4	success ratio: 0.0
+(5, 0)	qed	direction-4	success ratio: 0.0
+(5, 0.2)	qed	direction-4	success ratio: 0.0
+invalid count: 0
+(2, 0)	qed	direction-5	success ratio: 0.0
+(2, 0.2)	qed	direction-5	success ratio: 1.0
+(3, 0)	qed	direction-5	success ratio: 0.0
+(3, 0.2)	qed	direction-5	success ratio: 1.0
+(4, 0)	qed	direction-5	success ratio: 0.0
+(4, 0.2)	qed	direction-5	success ratio: 1.0
+(5, 0)	qed	direction-5	success ratio: 0.0
+(5, 0.2)	qed	direction-5	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-6	success ratio: 0.0
+(2, 0.2)	qed	direction-6	success ratio: 0.0
+(3, 0)	qed	direction-6	success ratio: 0.0
+(3, 0.2)	qed	direction-6	success ratio: 0.0
+(4, 0)	qed	direction-6	success ratio: 0.0
+(4, 0.2)	qed	direction-6	success ratio: 0.0
+(5, 0)	qed	direction-6	success ratio: 0.0
+(5, 0.2)	qed	direction-6	success ratio: 0.0
+invalid count: 0
+(2, 0)	qed	direction-7	success ratio: 0.0
+(2, 0.2)	qed	direction-7	success ratio: 1.0
+(3, 0)	qed	direction-7	success ratio: 0.0
+(3, 0.2)	qed	direction-7	success ratio: 1.0
+(4, 0)	qed	direction-7	success ratio: 0.0
+(4, 0.2)	qed	direction-7	success ratio: 1.0
+(5, 0)	qed	direction-7	success ratio: 0.0
+(5, 0.2)	qed	direction-7	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-8	success ratio: 0.0
+(2, 0.2)	qed	direction-8	success ratio: 1.0
+(3, 0)	qed	direction-8	success ratio: 0.0
+(3, 0.2)	qed	direction-8	success ratio: 1.0
+(4, 0)	qed	direction-8	success ratio: 0.0
+(4, 0.2)	qed	direction-8	success ratio: 1.0
+(5, 0)	qed	direction-8	success ratio: 0.0
+(5, 0.2)	qed	direction-8	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-9	success ratio: 0.0
+(2, 0.2)	qed	direction-9	success ratio: 1.0
+(3, 0)	qed	direction-9	success ratio: 0.0
+(3, 0.2)	qed	direction-9	success ratio: 1.0
+(4, 0)	qed	direction-9	success ratio: 0.0
+(4, 0.2)	qed	direction-9	success ratio: 1.0
+(5, 0)	qed	direction-9	success ratio: 0.0
+(5, 0.2)	qed	direction-9	success ratio: 1.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 41.0, ('tanimoto', 0, 3, 0.2): 41.0, ('tanimoto', 0, 4, 0.2): 41.0, ('tanimoto', 0, 5, 0.2): 41.0, ('tanimoto', 0, 2, 0): 2.0, ('tanimoto', 0, 3, 0): 2.0, ('tanimoto', 0, 4, 0): 2.0, ('tanimoto', 0, 5, 0): 2.0, ('tanimoto', 1, 2, 0.2): 26.0, ('tanimoto', 1, 3, 0.2): 26.0, ('tanimoto', 1, 4, 0.2): 26.0, ('tanimoto', 1, 5, 0.2): 26.0, ('tanimoto', 1, 2, 0): 0.0, ('tanimoto', 1, 3, 0): 0.0, ('tanimoto', 1, 4, 0): 0.0, ('tanimoto', 1, 5, 0): 0.0, ('tanimoto', 3, 2, 0.2): 14.0, ('tanimoto', 3, 3, 0.2): 14.0, ('tanimoto', 3, 4, 0.2): 14.0, ('tanimoto', 3, 5, 0.2): 14.0, ('tanimoto', 3, 2, 0): 0.0, ('tanimoto', 3, 3, 0): 0.0, ('tanimoto', 3, 4, 0): 0.0, ('tanimoto', 3, 5, 0): 0.0, ('tanimoto', 4, 2, 0.2): 41.0, ('tanimoto', 4, 3, 0.2): 41.0, ('tanimoto', 4, 4, 0.2): 41.0, ('tanimoto', 4, 5, 0.2): 41.0, ('tanimoto', 4, 2, 0): 4.0, ('tanimoto', 4, 3, 0): 4.0, ('tanimoto', 4, 4, 0): 4.0, ('tanimoto', 4, 5, 0): 4.0, ('tanimoto', 5, 2, 0.2): 5.0, ('tanimoto', 5, 3, 0.2): 5.0, ('tanimoto', 5, 4, 0.2): 5.0, ('tanimoto', 5, 5, 0.2): 5.0, ('tanimoto', 5, 2, 0): 0.0, ('tanimoto', 5, 3, 0): 0.0, ('tanimoto', 5, 4, 0): 0.0, ('tanimoto', 5, 5, 0): 0.0, ('tanimoto', 6, 2, 0.2): 18.0, ('tanimoto', 6, 3, 0.2): 18.0, ('tanimoto', 6, 4, 0.2): 18.0, ('tanimoto', 6, 5, 0.2): 18.0, ('tanimoto', 6, 2, 0): 0.0, ('tanimoto', 6, 3, 0): 0.0, ('tanimoto', 6, 4, 0): 0.0, ('tanimoto', 6, 5, 0): 0.0, ('tanimoto', 7, 2, 0.2): 14.0, ('tanimoto', 7, 3, 0.2): 14.0, ('tanimoto', 7, 4, 0.2): 14.0, ('tanimoto', 7, 5, 0.2): 14.0, ('tanimoto', 7, 2, 0): 1.0, ('tanimoto', 7, 3, 0): 1.0, ('tanimoto', 7, 4, 0): 1.0, ('tanimoto', 7, 5, 0): 1.0, ('tanimoto', 8, 2, 0.2): 15.0, ('tanimoto', 8, 3, 0.2): 15.0, ('tanimoto', 8, 4, 0.2): 15.0, ('tanimoto', 8, 5, 0.2): 15.0, ('tanimoto', 8, 2, 0): 0.0, ('tanimoto', 8, 3, 0): 0.0, ('tanimoto', 8, 4, 0): 0.0, ('tanimoto', 8, 5, 0): 0.0, ('tanimoto', 9, 2, 0.2): 9.0, ('tanimoto', 9, 3, 0.2): 9.0, ('tanimoto', 9, 4, 0.2): 9.0, ('tanimoto', 9, 5, 0.2): 9.0, ('tanimoto', 9, 2, 0): 0.0, ('tanimoto', 9, 3, 0): 0.0, ('tanimoto', 9, 4, 0): 0.0, ('tanimoto', 9, 5, 0): 0.0, ('MolLogP', 0, 2, 0.2): 2.0, ('MolLogP', 0, 3, 0.2): 2.0, ('MolLogP', 0, 4, 0.2): 2.0, ('MolLogP', 0, 5, 0.2): 2.0, ('MolLogP', 0, 2, 0): 0.0, ('MolLogP', 0, 3, 0): 0.0, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0.2): 1.0, ('MolLogP', 1, 3, 0.2): 1.0, ('MolLogP', 1, 4, 0.2): 1.0, ('MolLogP', 1, 5, 0.2): 1.0, ('MolLogP', 1, 2, 0): 0.0, ('MolLogP', 1, 3, 0): 0.0, ('MolLogP', 1, 4, 0): 0.0, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 3, 2, 0.2): 1.0, ('MolLogP', 3, 3, 0.2): 1.0, ('MolLogP', 3, 4, 0.2): 1.0, ('MolLogP', 3, 5, 0.2): 1.0, ('MolLogP', 3, 2, 0): 0.0, ('MolLogP', 3, 3, 0): 0.0, ('MolLogP', 3, 4, 0): 0.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0): 0.0, ('MolLogP', 4, 2, 0.2): 0.0, ('MolLogP', 4, 3, 0): 0.0, ('MolLogP', 4, 3, 0.2): 0.0, ('MolLogP', 4, 4, 0): 0.0, ('MolLogP', 4, 4, 0.2): 0.0, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 4, 5, 0.2): 0.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 2, 0.2): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 3, 0.2): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 4, 0.2): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 5, 5, 0.2): 0.0, ('MolLogP', 6, 2, 0.2): 8.0, ('MolLogP', 6, 3, 0.2): 8.0, ('MolLogP', 6, 4, 0.2): 8.0, ('MolLogP', 6, 5, 0.2): 8.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 7, 2, 0): 0.0, ('MolLogP', 7, 2, 0.2): 0.0, ('MolLogP', 7, 3, 0): 0.0, ('MolLogP', 7, 3, 0.2): 0.0, ('MolLogP', 7, 4, 0): 0.0, ('MolLogP', 7, 4, 0.2): 0.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 7, 5, 0.2): 0.0, ('MolLogP', 8, 2, 0.2): 18.0, ('MolLogP', 8, 3, 0.2): 18.0, ('MolLogP', 8, 4, 0.2): 18.0, ('MolLogP', 8, 5, 0.2): 18.0, ('MolLogP', 8, 2, 0): 0.0, ('MolLogP', 8, 3, 0): 0.0, ('MolLogP', 8, 4, 0): 0.0, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 9, 2, 0.2): 5.0, ('MolLogP', 9, 3, 0.2): 5.0, ('MolLogP', 9, 4, 0.2): 5.0, ('MolLogP', 9, 5, 0.2): 5.0, ('MolLogP', 9, 2, 0): 1.0, ('MolLogP', 9, 3, 0): 1.0, ('MolLogP', 9, 4, 0): 1.0, ('MolLogP', 9, 5, 0): 1.0, ('TPSA', 0, 2, 0.2): 3.0, ('TPSA', 0, 3, 0.2): 3.0, ('TPSA', 0, 4, 0.2): 3.0, ('TPSA', 0, 5, 0.2): 3.0, ('TPSA', 0, 2, 0): 0.0, ('TPSA', 0, 3, 0): 0.0, ('TPSA', 0, 4, 0): 0.0, ('TPSA', 0, 5, 0): 0.0, ('TPSA', 1, 2, 0): 0.0, ('TPSA', 1, 2, 0.2): 0.0, ('TPSA', 1, 3, 0): 0.0, ('TPSA', 1, 3, 0.2): 0.0, ('TPSA', 1, 4, 0): 0.0, ('TPSA', 1, 4, 0.2): 0.0, ('TPSA', 1, 5, 0): 0.0, ('TPSA', 1, 5, 0.2): 0.0, ('TPSA', 3, 2, 0.2): 1.0, ('TPSA', 3, 3, 0.2): 1.0, ('TPSA', 3, 4, 0.2): 1.0, ('TPSA', 3, 5, 0.2): 1.0, ('TPSA', 3, 2, 0): 0.0, ('TPSA', 3, 3, 0): 0.0, ('TPSA', 3, 4, 0): 0.0, ('TPSA', 3, 5, 0): 0.0, ('TPSA', 4, 2, 0.2): 2.0, ('TPSA', 4, 3, 0.2): 2.0, ('TPSA', 4, 4, 0.2): 2.0, ('TPSA', 4, 5, 0.2): 2.0, ('TPSA', 4, 2, 0): 0.0, ('TPSA', 4, 3, 0): 0.0, ('TPSA', 4, 4, 0): 0.0, ('TPSA', 4, 5, 0): 0.0, ('TPSA', 5, 2, 0.2): 1.0, ('TPSA', 5, 3, 0.2): 1.0, ('TPSA', 5, 4, 0.2): 1.0, ('TPSA', 5, 5, 0.2): 1.0, ('TPSA', 5, 2, 0): 0.0, ('TPSA', 5, 3, 0): 0.0, ('TPSA', 5, 4, 0): 0.0, ('TPSA', 5, 5, 0): 0.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 2, 0.2): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 3, 0.2): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 4, 0.2): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 6, 5, 0.2): 0.0, ('TPSA', 7, 2, 0.2): 2.0, ('TPSA', 7, 3, 0.2): 2.0, ('TPSA', 7, 4, 0.2): 2.0, ('TPSA', 7, 5, 0.2): 2.0, ('TPSA', 7, 2, 0): 0.0, ('TPSA', 7, 3, 0): 0.0, ('TPSA', 7, 4, 0): 0.0, ('TPSA', 7, 5, 0): 0.0, ('TPSA', 8, 2, 0.2): 4.0, ('TPSA', 8, 3, 0.2): 4.0, ('TPSA', 8, 4, 0.2): 4.0, ('TPSA', 8, 5, 0.2): 4.0, ('TPSA', 8, 2, 0): 0.0, ('TPSA', 8, 3, 0): 0.0, ('TPSA', 8, 4, 0): 0.0, ('TPSA', 8, 5, 0): 0.0, ('TPSA', 9, 2, 0): 0.0, ('TPSA', 9, 2, 0.2): 0.0, ('TPSA', 9, 3, 0): 0.0, ('TPSA', 9, 3, 0.2): 0.0, ('TPSA', 9, 4, 0): 0.0, ('TPSA', 9, 4, 0.2): 0.0, ('TPSA', 9, 5, 0): 0.0, ('TPSA', 9, 5, 0.2): 0.0, ('HeavyAtomCount', 0, 2, 0.2): 14.0, ('HeavyAtomCount', 0, 3, 0.2): 14.0, ('HeavyAtomCount', 0, 4, 0.2): 14.0, ('HeavyAtomCount', 0, 5, 0.2): 14.0, ('HeavyAtomCount', 0, 2, 0): 0.0, ('HeavyAtomCount', 0, 3, 0): 0.0, ('HeavyAtomCount', 0, 4, 0): 0.0, ('HeavyAtomCount', 0, 5, 0): 0.0, ('HeavyAtomCount', 1, 2, 0.2): 5.0, ('HeavyAtomCount', 1, 3, 0.2): 5.0, ('HeavyAtomCount', 1, 4, 0.2): 5.0, ('HeavyAtomCount', 1, 5, 0.2): 5.0, ('HeavyAtomCount', 1, 2, 0): 0.0, ('HeavyAtomCount', 1, 3, 0): 0.0, ('HeavyAtomCount', 1, 4, 0): 0.0, ('HeavyAtomCount', 1, 5, 0): 0.0, ('HeavyAtomCount', 3, 2, 0.2): 20.0, ('HeavyAtomCount', 3, 3, 0.2): 20.0, ('HeavyAtomCount', 3, 4, 0.2): 20.0, ('HeavyAtomCount', 3, 5, 0.2): 20.0, ('HeavyAtomCount', 3, 2, 0): 2.0, ('HeavyAtomCount', 3, 3, 0): 2.0, ('HeavyAtomCount', 3, 4, 0): 2.0, ('HeavyAtomCount', 3, 5, 0): 2.0, ('HeavyAtomCount', 4, 2, 0.2): 21.0, ('HeavyAtomCount', 4, 3, 0.2): 21.0, ('HeavyAtomCount', 4, 4, 0.2): 21.0, ('HeavyAtomCount', 4, 5, 0.2): 21.0, ('HeavyAtomCount', 4, 2, 0): 0.0, ('HeavyAtomCount', 4, 3, 0): 0.0, ('HeavyAtomCount', 4, 4, 0): 0.0, ('HeavyAtomCount', 4, 5, 0): 0.0, ('HeavyAtomCount', 5, 2, 0.2): 1.0, ('HeavyAtomCount', 5, 3, 0.2): 1.0, ('HeavyAtomCount', 5, 4, 0.2): 1.0, ('HeavyAtomCount', 5, 5, 0.2): 1.0, ('HeavyAtomCount', 5, 2, 0): 0.0, ('HeavyAtomCount', 5, 3, 0): 0.0, ('HeavyAtomCount', 5, 4, 0): 0.0, ('HeavyAtomCount', 5, 5, 0): 0.0, ('HeavyAtomCount', 6, 2, 0.2): 37.0, ('HeavyAtomCount', 6, 3, 0.2): 37.0, ('HeavyAtomCount', 6, 4, 0.2): 37.0, ('HeavyAtomCount', 6, 5, 0.2): 37.0, ('HeavyAtomCount', 6, 2, 0): 1.0, ('HeavyAtomCount', 6, 3, 0): 1.0, ('HeavyAtomCount', 6, 4, 0): 1.0, ('HeavyAtomCount', 6, 5, 0): 1.0, ('HeavyAtomCount', 7, 2, 0.2): 28.0, ('HeavyAtomCount', 7, 3, 0.2): 28.0, ('HeavyAtomCount', 7, 4, 0.2): 28.0, ('HeavyAtomCount', 7, 5, 0.2): 28.0, ('HeavyAtomCount', 7, 2, 0): 0.0, ('HeavyAtomCount', 7, 3, 0): 0.0, ('HeavyAtomCount', 7, 4, 0): 0.0, ('HeavyAtomCount', 7, 5, 0): 0.0, ('HeavyAtomCount', 8, 2, 0.2): 16.0, 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18.0, ('MolWt', 3, 4, 0.2): 18.0, ('MolWt', 3, 5, 0.2): 18.0, ('MolWt', 3, 2, 0): 2.0, ('MolWt', 3, 3, 0): 2.0, ('MolWt', 3, 4, 0): 2.0, ('MolWt', 3, 5, 0): 2.0, ('MolWt', 4, 2, 0.2): 14.0, ('MolWt', 4, 3, 0.2): 14.0, ('MolWt', 4, 4, 0.2): 14.0, ('MolWt', 4, 5, 0.2): 14.0, ('MolWt', 4, 2, 0): 0.0, ('MolWt', 4, 3, 0): 0.0, ('MolWt', 4, 4, 0): 0.0, ('MolWt', 4, 5, 0): 0.0, ('MolWt', 5, 2, 0.2): 2.0, ('MolWt', 5, 3, 0.2): 2.0, ('MolWt', 5, 4, 0.2): 2.0, ('MolWt', 5, 5, 0.2): 2.0, ('MolWt', 5, 2, 0): 0.0, ('MolWt', 5, 3, 0): 0.0, ('MolWt', 5, 4, 0): 0.0, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 6, 2, 0.2): 34.0, ('MolWt', 6, 3, 0.2): 34.0, ('MolWt', 6, 4, 0.2): 34.0, ('MolWt', 6, 5, 0.2): 34.0, ('MolWt', 6, 2, 0): 0.0, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 7, 2, 0.2): 35.0, ('MolWt', 7, 3, 0.2): 35.0, ('MolWt', 7, 4, 0.2): 35.0, ('MolWt', 7, 5, 0.2): 35.0, ('MolWt', 7, 2, 0): 0.0, ('MolWt', 7, 3, 0): 0.0, ('MolWt', 7, 4, 0): 0.0, ('MolWt', 7, 5, 0): 0.0, ('MolWt', 8, 2, 0.2): 13.0, ('MolWt', 8, 3, 0.2): 13.0, ('MolWt', 8, 4, 0.2): 13.0, ('MolWt', 8, 5, 0.2): 13.0, ('MolWt', 8, 2, 0): 0.0, ('MolWt', 8, 3, 0): 0.0, ('MolWt', 8, 4, 0): 0.0, ('MolWt', 8, 5, 0): 0.0, ('MolWt', 9, 2, 0.2): 11.0, ('MolWt', 9, 3, 0.2): 11.0, ('MolWt', 9, 4, 0.2): 11.0, ('MolWt', 9, 5, 0.2): 11.0, ('MolWt', 9, 2, 0): 0.0, ('MolWt', 9, 3, 0): 0.0, ('MolWt', 9, 4, 0): 0.0, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0): 0.0, ('qed', 0, 2, 0.2): 0.0, ('qed', 0, 3, 0): 0.0, ('qed', 0, 3, 0.2): 0.0, ('qed', 0, 4, 0): 0.0, ('qed', 0, 4, 0.2): 0.0, ('qed', 0, 5, 0): 0.0, ('qed', 0, 5, 0.2): 0.0, ('qed', 1, 2, 0.2): 1.0, ('qed', 1, 3, 0.2): 1.0, ('qed', 1, 4, 0.2): 1.0, ('qed', 1, 5, 0.2): 1.0, ('qed', 1, 2, 0): 0.0, ('qed', 1, 3, 0): 0.0, ('qed', 1, 4, 0): 0.0, ('qed', 1, 5, 0): 0.0, ('qed', 3, 2, 0): 0.0, ('qed', 3, 2, 0.2): 0.0, ('qed', 3, 3, 0): 0.0, ('qed', 3, 3, 0.2): 0.0, ('qed', 3, 4, 0): 0.0, ('qed', 3, 4, 0.2): 0.0, ('qed', 3, 5, 0): 0.0, ('qed', 3, 5, 0.2): 0.0, ('qed', 4, 2, 0): 0.0, ('qed', 4, 2, 0.2): 0.0, ('qed', 4, 3, 0): 0.0, ('qed', 4, 3, 0.2): 0.0, ('qed', 4, 4, 0): 0.0, ('qed', 4, 4, 0.2): 0.0, ('qed', 4, 5, 0): 0.0, ('qed', 4, 5, 0.2): 0.0, ('qed', 5, 2, 0.2): 1.0, ('qed', 5, 3, 0.2): 1.0, ('qed', 5, 4, 0.2): 1.0, ('qed', 5, 5, 0.2): 1.0, ('qed', 5, 2, 0): 0.0, ('qed', 5, 3, 0): 0.0, ('qed', 5, 4, 0): 0.0, ('qed', 5, 5, 0): 0.0, ('qed', 6, 2, 0): 0.0, ('qed', 6, 2, 0.2): 0.0, ('qed', 6, 3, 0): 0.0, ('qed', 6, 3, 0.2): 0.0, ('qed', 6, 4, 0): 0.0, ('qed', 6, 4, 0.2): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 6, 5, 0.2): 0.0, ('qed', 7, 2, 0.2): 1.0, ('qed', 7, 3, 0.2): 1.0, ('qed', 7, 4, 0.2): 1.0, ('qed', 7, 5, 0.2): 1.0, ('qed', 7, 2, 0): 0.0, ('qed', 7, 3, 0): 0.0, ('qed', 7, 4, 0): 0.0, ('qed', 7, 5, 0): 0.0, ('qed', 8, 2, 0.2): 1.0, ('qed', 8, 3, 0.2): 1.0, ('qed', 8, 4, 0.2): 1.0, ('qed', 8, 5, 0.2): 1.0, ('qed', 8, 2, 0): 0.0, ('qed', 8, 3, 0): 0.0, ('qed', 8, 4, 0): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 9, 2, 0.2): 1.0, ('qed', 9, 3, 0.2): 1.0, ('qed', 9, 4, 0.2): 1.0, ('qed', 9, 5, 0.2): 1.0, ('qed', 9, 2, 0): 0.0, ('qed', 9, 3, 0): 0.0, ('qed', 9, 4, 0): 0.0, ('qed', 9, 5, 0): 0.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 4.0 & 1.0 & 0.0 & 2.0 & 2.0 & 0.0\\
+result 2 0.20 & 41.0 & 18.0 & 4.0 & 37.0 & 35.0 & 1.0\\
+result 3 0.00 & 4.0 & 1.0 & 0.0 & 2.0 & 2.0 & 0.0\\
+result 3 0.20 & 41.0 & 18.0 & 4.0 & 37.0 & 35.0 & 1.0\\
+result 4 0.00 & 4.0 & 1.0 & 0.0 & 2.0 & 2.0 & 0.0\\
+result 4 0.20 & 41.0 & 18.0 & 4.0 & 37.0 & 35.0 & 1.0\\
+result 5 0.00 & 4.0 & 1.0 & 0.0 & 2.0 & 2.0 & 0.0\\
+result 5 0.20 & 41.0 & 18.0 & 4.0 & 37.0 & 35.0 & 1.0\\
+end
+Thu Aug 25 12:54:40 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b32c5064c723dca6ca12b62009bf19a821f8ff1e7f5d641fb03ce9af11e7acc5
+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..c87df82393db43f9009c74955aaf2fa3b28a4da0
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
+data_idx,step_idx,smiles
+0,0,O=C(CCc1ccccc1)C(Cl)(Cl)Cl
+0,1,O=C(CCC(F)(F)F)c1cccs1
+0,2,O=C(CCC(F)(F)F)c1nncs1
+0,3,O=C(CCC(F)(F)F)c1nncs1
+0,4,O=C(CCC(F)(F)F)c1nnc(-c2ccco2)s1
+0,5,NC(CCCC(O)(c1ccccc1)c1ccccc1)C(=O)O
+0,6,NC(CCCC(O)(c1ccccc1)C1CC1)C(=O)O
+0,7,NC(CCCC(O)(c1ccccc1)C1CC1)C(=O)O
+0,8,NC(CCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
+0,9,NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
+0,10,NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
+0,11,NC(CCCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
+0,12,NC(CCCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
+0,13,NC(CCCCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
+0,14,NC(CCCCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
+0,15,NC(CCCCCC(O)CCC(F)(F)F)C(=O)O
+0,16,NC(CCCCCCCCOP(=O)(O)O)C(=O)O
+0,17,NC(CCCCCCCCCOP(=O)(O)O)C(=O)O
+0,18,NC(CCCCCCCCCCOP(=O)(O)OCCNC(=O)C(F)(F)F)C(=O)O
+0,19,NC(CCCCCCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
+0,20,NC(CCCCCCCCCCCCCCOP(=O)(O)OCc1c[nH]nn1)C(=O)O
+1,0,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1
+1,1,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1
+1,2,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1
+1,3,O=C(Nc1ccccc1Cl)C(=O)c1ccccc1
+1,4,O=C(C(=Cc1ccccc1Cl)[N+](=O)[O-])c1ccccc1
+1,5,O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1
+1,6,O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1
+1,7,COC(=O)C(C(=O)Nc1ccccc1Cl)c1ccccc1
+1,8,COC(=O)C(C(=O)Nc1ccccc1Cl)c1ccccc1
+1,9,COC(=O)C(C=C(C#N)C#N)N1CCOCC1
+1,10,CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
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+1,12,CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
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+1,15,CC(C)C(NC(=O)c1ccccc1C(=O)O)c1ccccc1Cl
+1,16,CC(C)C(NC(=O)c1nnsc1-c1ccccc1Cl)C(=O)C(F)(F)F
+1,17,CC(C)C(NC(=O)Cc1cc2c(cc1Cl)OCO2)C(=O)O
+1,18,CC(C)C(NC(=O)Cc1cc2c(cc1Cl)OCO2)C(=O)NCc1ccccc1F
+1,19,CC(C)C(NC(=O)Cc1cc2c(cc1Cl)OCO2)C(=O)NCc1ccc2c(c1)OCO2
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+2,0,O=C(COc1ccccc1)c1ccccc1
+2,1,O=C(COc1ccccc1)c1ccccc1
+2,2,O=C(COc1ccccc1)c1ccccc1
+2,3,O=C(COc1ccccc1)c1ccccc1
+2,4,O=C(COc1ccccc1)c1ccccc1
+2,5,O=C(COc1ccccc1)c1ccccc1[N+](=O)[O-]
+2,6,O=C(Cc1ccccc1)Oc1ccccc1
+2,7,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+2,8,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+2,9,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+2,10,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+2,11,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+2,12,O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+2,13,O=C(Cc1ccccc1O)NN=C(S)Nc1ccccc1
+2,14,O=C(Cc1ccccc1O)NN=Cc1ccccc1[N+](=O)[O-]
+2,15,O=C(Cc1ccccc1O)NN=Cc1ccccc1[N+](=O)[O-]
+2,16,O=C(Cc1ccccc1O)NN=Cc1ccccc1[N+](=O)[O-]
+2,17,O=C(Cc1ccccc1O)NN=Cc1ccccc1[N+](=O)[O-]
+2,18,O=C(Cc1ccccc1O)NN=Cc1ccccc1[N+](=O)[O-]
+2,19,O=C(Cc1ccccc1O)NN=Cc1ccccc1[N+](=O)[O-]
+2,20,O=C(Cc1ccccc1F)NN=Cc1cc2c(cc1O)OCO2
+3,0,Fc1ccc(-c2cccc(-c3ccccc3)c2)cc1
+3,1,Fc1ccc(-c2cccc(-c3ccccc3)c2)cc1Cl
+3,2,Fc1ccc(-c2cccc(-c3ccccc3)c2)cc1Cl
+3,3,Fc1ccc(-c2cccc(C3CNCCO3)c2)cc1
+3,4,Fc1ccc(-c2cccc(-c3cccc(Cl)c3)c2)cc1
+3,5,Fc1ccc(-c2cccc(-c3cccc(Cl)c3)c2)cc1CN1CCCCC1
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+3,7,Cc1ccc(-c2cccc(-c3cccc(C#N)c3)c2)cc1C
+3,8,Cc1ccc(-c2cccc(-c3cccc(C#N)c3)c2)cc1C(=O)N1CCOCC1
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+3,19,Cc1ccc(C2=NNC(c3cc(CCCC(=O)O)ccc3Cl)C2)c(Cl)c1
+3,20,Cc1ccc(-c2nn(CCCCCCCCCCN3CCOCC3)c3ncnc(N)c23)c(Cl)c1
+4,0,O=C(CN1CCCC1)c1ccccc1
+4,1,CN(C)Cc1cccc2ccccc12
+4,2,CN(C)CCC1CCCN1
+4,3,CN(C)CCC1CCCN1
+4,4,CN(C)CCC1CCCN1
+4,5,CN(C)CCC1CCCN1
+4,6,CN(C)CCC1CCCN1
+4,7,CN(C)CCC1CCCN1
+4,8,CN(C)CCCN1CCCCCCC1
+4,9,CN(C)CCCn1sc2ccccc2c1=O
+4,10,CN(C)CCCn1sc2ccccc2c1=O
+4,11,CN(C)CCCn1sc2ccccc2c1=O
+4,12,CN(C)CCCN1C(=O)c2ccccc2S1(=O)=O
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+47,0,O=S(=O)(Cc1ccccc1)c1ccccc1
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+47,2,O=S(=O)(Cc1ccccc1)c1ccccc1
+47,3,O=S(=O)(Cc1ccccc1)c1ccccn1
+47,4,O=S(=O)(Cc1ccccc1)c1ccccn1
+47,5,O=S(=O)(Cc1ccccc1)c1ccccn1
+47,6,O=S(=O)(Cc1ccccc1)c1ccccn1
+47,7,O=S(=O)(Cc1ccccc1)c1ccccn1
+47,8,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+47,9,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+47,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,12,O=C(CCc1cccc(F)c1)Nc1nccc2[nH]ncc12
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+47,14,O=C(CCc1cccc(F)c1)Nc1ccc(C(=O)O)cn1
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+47,16,O=C(CCc1ccccn1)Nc1ccc(C(O)c2ccccn2)cc1
+47,17,O=C(CCc1ccccn1)NCc1ccc(Oc2ccccn2)cc1
+47,18,O=C(CCc1ccccn1)NCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
+47,19,O=C(CCc1cccc(O)n1)NCc1ccc(C(F)(F)F)cc1F
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+48,6,COC(=O)C=CC(=O)c1ccccc1O
+48,7,COC(=O)C=CC(=O)c1ccccc1O
+48,8,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+48,9,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,12,COC(=O)CSCC(=O)c1cccc(O)c1O
+48,13,COC(=O)CSCC(=O)c1cccc(O)c1O
+48,14,CON=CC(=O)CC(=O)c1cccc(O)c1O
+48,15,CON=CC(=O)CC(=O)c1cc2c(c(O)c1O)OC(CCO)C(O)C2
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+48,17,CON=CC(=O)CC(=O)c1cc2c(c(O)c1O)OC(CCc1cc(OC)c(O)c(OC)c1)C(O)C2
+48,18,CON=CC(=O)CCC(=O)Oc1cc(O)cc2c1C(=O)CC(c1ccc(O)c(OC)c1)O2
+48,19,CON=CC(=O)CCC(=O)Oc1cc(O)cc2c1C(=O)CC(c1ccc(O)c(OC)c1)O2
+48,20,CON=CC(=O)CCC(=O)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
+49,0,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+49,1,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+49,2,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+49,3,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+49,4,O=C(Nc1ccc(Cl)cc1)c1ccccc1
+49,5,Oc1ccccc1NC(=S)n1cccn1
+49,6,COc1ccccc1-n1cnc(-c2ccccc2)n1
+49,7,COc1ccccc1-n1cnc(C(N)=O)n1
+49,8,COc1ccccc1-n1cnc(C(N)=O)n1
+49,9,COc1ccccc1N1CCN(C(C)=O)CC1
+49,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,11,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,12,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+49,13,COc1cccc(NC(=S)Nc2ccc(C)c(Cl)c2)c1
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+49,18,COc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1OC
+49,19,COc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1OC
+49,20,COc1ccc(-c2nc(C(=O)Nc3ccc(OC)c(OC)c3)nn2C)c(OC)c1
+50,0,O=C(CCCC(=O)Nc1ccccc1)Nc1ccccc1
+50,1,CS(=O)(=O)N(CCCCCC(=O)NO)c1ccccc1
+50,2,O=C(CCCCCN(c1ccccc1)c1ccccc1)NO
+50,3,O=C(CCCCCN=C(S)Nc1ccccc1)NO
+50,4,O=C(CCCCCN=C(S)Nc1ccccc1)NO
+50,5,O=C(CCCCCN=C(S)Nc1ccccc1)NO
+50,6,O=C(CCCCCN=C(S)Nc1ccccc1)NO
+50,7,O=C(CCCCCCP(=O)(O)O)Nc1ccccc1
+50,8,O=C(CCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+50,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,12,O=C(CCCCCCC(=O)NCCc1ccc(Cl)cc1)NO
+50,13,O=C(NCCCCCCCCCP(=O)(O)O)c1ccc(Cl)c(Cl)c1
+50,14,O=C(NCCCCCCCCCCNC(=O)C(Cl)Cl)c1ccc(Cl)cc1
+50,15,C[N+](C)(C)CCCCCCCCCCCCNC(=O)c1ccc(Cl)c(Cl)c1
+50,16,C[N+](C)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCl)CCCCCCCCCCCCNC=O
+50,17,C[N+](C)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCl)CCCCCCCCCCCCNC=O
+50,18,CCCCCCCCCCCCCCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCNCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCNC=O
+50,19,CCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCNC
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+51,0,O=C1CCC(NC(=O)C=Cc2cccc(F)c2)CC1
+51,1,O=C1CCC(NC(=O)C=Cc2cccc(F)c2)CC1
+51,2,O=C(Cn1cc(C(=O)c2cccc(F)c2)c2ccccc21)NC1CCCCC1
+51,3,O=C(Cn1cc(C(=O)c2cccc(F)c2)c2ccccc21)NC1CCCCC1
+51,4,O=C(NC1CCCC1)c1cccc(CNC(=O)c2ccnc3[nH]ccc23)c1
+51,5,O=C(NC1CCCC1)c1cccc(CNC(=O)c2ccnc3[nH]ccc23)c1
+51,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+51,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+51,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+51,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2ccccc21
+51,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+51,11,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+51,12,CNC(=O)C1CCC(CNC(=O)c2cc3cc(OC)ccc3n2Cc2cccc(F)c2)CC1
+51,13,CNC(=O)C1CCC(CNC(=O)Cc2cn(C(=O)c3cccc(F)c3)c3ccccc23)CC1
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+51,18,CNC(=O)C1CCC(CNC(=O)CCCNC(=O)c2cccc(N(CCCl)CCCl)c2)CC1
+51,19,CNC(=O)C1CCC(CNC(=O)CCCNC(=O)c2cccc(N(CCCl)CCCl)c2)CC1
+51,20,CNC(=O)C1CCC(CNC(=O)CCCNC(=O)c2cccc(N(CCCl)CCCl)c2)CC1
+52,0,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,1,O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1
+52,2,O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1
+52,3,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
+52,4,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
+52,5,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
+52,6,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc2c(c1)OCCO2
+52,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
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+53,6,CCCCCC(=O)c1ccc(OC)c(OC)c1
+53,7,CCCCCCC(=O)c1ccc(O)c(O)c1
+53,8,CCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,11,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
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+53,15,CCCCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+53,16,CCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)c(Cl)c1
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+53,19,CCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(O)C(O)C(CO)NC(C)=O
+53,20,CCCCCCCCCCCC(=O)NC(Cc1ccc(OCc2ncc(C)cc2OC)cc1)C(O)CP(=O)(O)O
+54,0,CCC(C)c1ccccc1
+54,1,CCC(C)c1ccccc1
+54,2,CCC(C)C(N)=O
+54,3,CCC(C)C(N)=O
+54,4,CCC(C)C(N)c1ccccc1
+54,5,CCC(C)C(C)N
+54,6,CCC(C)C(C)N
+54,7,CCC(C)C(C)N
+54,8,CCC(C)C(C)N
+54,9,CCC(C)C(N)Cc1ccccc1
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+54,16,CCC(CC)C(=O)NCc1c(Cl)cccc1Cl
+54,17,CCC(CC)C(=O)NCCc1ccccc1Cl
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+56,2,COc1ccc(CN2CCC(n3cc(C(C)=O)nn3)C2)cc1
+56,3,COc1ccc(CN2CCC(n3cc(C(C)(C)O)nn3)C2=O)cc1
+56,4,COc1ccc(CN2CCC(n3cc(C(C)(C)O)nn3)C2=O)cc1
+56,5,COc1ccc(CN2CCC(n3cc(C(C)(C)O)nn3)C2=O)cc1
+56,6,CCOc1ccc2nc(Nc3cc(-c4ccccc4C(F)(F)F)nc(C)n3)sc2c1
+56,7,CCOc1ccc2nc(NCC(C)N3Cc4ccccc4C3=O)sc2c1
+56,8,CCOc1ccc2nc(NCC(C)N3CCCC3CO)sc2c1
+56,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+56,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
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+56,13,CCOc1ccc(Nc2nc(C(=O)NCCN3CCOCC3)nc3c(-c4c(C)nc(N)nc4O)cc(C(F)(F)F)cc23)cc1
+56,14,CCOc1ccc(Nc2c(NCCCCNc3ccnc4cc(Cl)ccc34)c(=O)c2=O)cc1
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+56,18,CCNc1ccnc(N2CC(C(=O)NCCCOc3ccccc3C(F)(F)F)C(c3ccc(Cl)cc3)C2)n1
+56,19,CCNc1c(Nc2nc(CCN3CCCC3CO)ccc2CCCCCCCCCO)c(=O)c1=O
+56,20,CCNc1c(Nc2nc(CCN3CCCC3CO)ccc2CCCCCCCCCOc2ccccc2CN2CCCCC2)c(=O)c1=O
+57,0,O=C(O)CNC(=O)COc1ccccc1
+57,1,O=C(O)CNC(=S)NC1CCCCC1
+57,2,O=C(O)CNC(CO)c1ccccc1
+57,3,O=C(O)CNC(CO)c1ccccc1
+57,4,O=C(O)CNC(CO)c1ccccc1
+57,5,O=C(O)CNCC(O)CO
+57,6,COC(=O)CCNC(N)=NO
+57,7,COC(=O)CCNC(N)=NO
+57,8,COC(=O)CCNC(N)=NO
+57,9,COC(=O)CCNC(N)=NO
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NCCO
+57,12,COC(=O)CCNCC(O)COC(C)C
+57,13,COC(=O)CCNCC(O)COC(C)C
+57,14,COC(=O)CCNCC(O)COC(C)C
+57,15,COC(=O)CNCC(O)COCCO
+57,16,COC(=O)CNCC(O)COCCC(C)C
+57,17,COCCNC(=O)NCCCOC(C)C
+57,18,COCCNC(=O)NCCCOC(C)C
+57,19,COCCNC(=O)NCCCCOC(C)COCC(C)C
+57,20,COCCNC(=O)NCCCCOC(=S)NCC(C)C
+58,0,CCC(CC)C(=O)N1CCC(N2CCN(c3cccc(Cl)c3)CC2)CC1
+58,1,CCC(CC)C(=O)N1CCC(N2CCN(c3cccc(Cl)c3)CC2)CC1
+58,2,CCC(CC)C(=O)Nc1ccc2ncn(Cc3ccco3)c2c1
+58,3,CCC(CC)C(=O)Nc1ccc2ncn(Cc3ccco3)c2c1
+58,4,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CN4CCOCC4)o3)[nH]c2c1
+58,5,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(CN4CCN(C)CC4)o3)[nH]c2c1
+58,6,CCC(CC)C(=O)NC1CCN(Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)CC1
+58,7,CCC(CC)C(=O)NC1CCN(Cc2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)CC1
+58,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cccnc43)c2)CC1
+58,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cccnc43)c2)CC1
+58,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,11,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+58,12,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+58,13,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+58,14,CCC(CC)c1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCCCCCC(=O)O)cc1
+58,15,CCC(CC)c1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCCCCCC(=O)NO)cc1
+58,16,CCC(CC)c1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1
+58,17,CCC(CC)Cn1c(CN2CCN(CCCCCNC(=O)C=Cc3cccc(Cl)c3Cl)CC2)cc2cc(Cl)ccc21
+58,18,CCC(CC)Cn1c(CN2CCN(CCCCCNC(=O)C=Cc3cccc(Cl)c3Cl)CC2)cc2cc(Cl)ccc21
+58,19,CCC(CC)Cn1c(CN2CCN(CCCCCCNCCCNC(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc2cc(Cl)ccc21
+58,20,CCCCCCCCCCCCCCCCCCCCCCCCCCN1CCN(Cc2cc3cc(Cl)cc(Cl)c3n2CC(CC)CC)CC1
+59,0,O=C(Nc1ccccc1)c1nc2ccc(N3CCOCC3)cc2s1
+59,1,O=C(Nc1ccccc1)c1nc2ccc(N3CCOCC3)cc2s1
+59,2,O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2=O)cc1
+59,3,O=C(Nc1nc2ccccc2s1)c1ccc(Nc2nccs2)cc1
+59,4,O=C(Nc1nc2ccccc2s1)c1ccc(Nc2nc3ccccc3s2)cc1
+59,5,COC(=O)c1cc(Nc2nc3ccccc3s2)ccc1Nc1n[nH]c(=S)o1
+59,6,COC(=O)c1cc(Nc2nc3ccccc3s2)ccc1NC1=NCC(C)S1
+59,7,COC(=O)Cn1nc(Nc2nc3ccccc3s2)c2cc(C(F)(F)F)ccc21
+59,8,COC(=O)Cn1nc(Nc2nc3ccccc3s2)c2cnc(Nc3ccc(Cl)cc3)nc21
+59,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,12,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(N2CCCC2=O)cc1
+59,13,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(NC(=O)C2CC2)cc1
+59,14,CC(NCCn1nc(-c2ccc(NC(=O)C3CC3)cc2)oc1=O)c1cccc(Cl)c1Cl
+59,15,CC(NCCNC1=NC(=O)C(=Cc2ccc(Cl)cc2)S1)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2[nH]ncc2c1
+59,16,CC(NCCNC1=NC(=O)C(=Cc2ccc(Cl)cc2Cl)S1)C(=O)NC(CCCNC(=N)N)C(=O)O
+59,17,CC(NCCNC1=NC(=O)C(=Cc2ccc(Cl)cc2Cl)S1)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2scnc2c1
+59,18,CC(NCCNC1=NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(N2CCOCC2)cc1
+59,19,CC(NCCNC1=NC(=O)C(CC(=O)NCc2ccc(Cl)cc2Cl)S1)c1ccc(NCCNCCN2CCOCC2)cc1
+59,20,CC(NCCNC1=NC(=O)C(CC(=O)NCc2ccc(Cl)cc2Cl)S1)c1ccc(NCCNCCN2CCOCC2)cc1
+60,0,O=C(Nc1ccccc1)Oc1ccccc1
+60,1,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+60,2,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+60,3,O=C(Nc1ccc(O)cc1)P(=O)(O)O
+60,4,O=C(Nc1cccc2ccccc12)Oc1ccccc1
+60,5,O=C(Nc1cccc2ccccc12)Oc1ccccc1
+60,6,O=C(Nc1cccc2ccccc12)P(=O)(O)O
+60,7,O=C(Nc1cccc2ccccc12)P(=O)(O)O
+60,8,O=C(Nc1cccc2ccccc12)N(c1ccccc1)C1CCCCC1
+60,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,13,COc1cccc(NC(=O)COc2ccc(F)cc2)c1OC
+60,14,COc1cccc(NC(=O)COc2cccc3ccccc23)c1OC
+60,15,COc1cccc(NC(=O)COc2cccc3ccccc23)c1OC
+60,16,COc1cccc(NC(=O)COc2cccc3ccccc23)c1OC
+60,17,COc1cccc(NC(=O)COc2cccc3ccccc23)c1OC
+60,18,COc1cc(OCCNC(=O)OC(C)(C)C)c2ncnc(N)c2c1
+60,19,COc1cc2c(Nc3ccc(F)c(F)c3)ncnc2cc1OCCOCC(N)=O
+60,20,COc1cc2c(Nc3ccc(F)c(F)c3)ncnc2cc1OCCOCC(N)=O
+61,0,CN1C=CSC1c1ccccc1
+61,1,CN1C=CSC1c1ccccc1
+61,2,CN1C=CSC1c1ccccc1
+61,3,CN1C=CSC1c1ccccc1
+61,4,Cn1c(-c2ccccc2)csc1=O
+61,5,Cn1c(-c2ccccc2)csc1=Nc1ccccc1
+61,6,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+61,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,13,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1
+61,14,Cn1cc(-c2ccc(Cl)cc2)c(C#N)c1Nc1ccccc1
+61,15,Cn1cc(-c2ccc(Cl)cc2)c(C#N)c1Nc1ccccc1
+61,16,Cn1cc(CNc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1
+61,17,Cn1cc(CNc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1
+61,18,Cn1cc(-c2ccc(Cl)cc2)c(CNCc2ccc(F)cc2)c1C(F)(F)F
+61,19,Cn1cc(-c2ccc(Cl)cc2)c(CNCc2ccc(F)cc2)c1C(=O)N1CCOCC1
+61,20,Cn1cc(-c2ccc(Cl)cc2)c(CNCc2ccc(F)c(Cl)c2)c1C(F)(F)F
+62,0,O=C(O)c1ccccc1
+62,1,O=C(O)c1ccccc1
+62,2,O=C(O)c1ccccc1
+62,3,O=C(O)c1ccccc1Cl
+62,4,O=C(O)c1ccccc1Cl
+62,5,O=C(O)c1ccccc1Cl
+62,6,O=C(O)c1ccccc1Cl
+62,7,O=C(O)c1ccccc1Cl
+62,8,O=C(O)c1ccccc1Br
+62,9,O=C(O)c1ccccc1Br
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,13,COc1c(O)c(Br)c(OC)c(OC)c1Br
+62,14,COc1ccc(O)c(OC)c1OC
+62,15,COc1ccc(O)c(OC)c1OC
+62,16,COc1c(C=O)c2c(c(OC)c1OC)OCO2
+62,17,COc1c(C=O)c2c(c(OC)c1OC)OCO2
+62,18,COc1ccc(Cl)c(OCC(=O)O)c1OC
+62,19,COc1ccc(Cl)c(OCC(=O)O)c1OC
+62,20,COc1c(OCC(=O)O)c(Cl)cc2oc(=O)sc12
+63,0,CC(C)NC(N)=O
+63,1,CC(=O)N=C(N)NC(C)C
+63,2,CC(C)N=C(N)NC(C)C
+63,3,CC(C)N=C(N)NC(C)C
+63,4,CC(C)NC(=S)NC1CCCCC1
+63,5,CC(C)NC(=S)NC1CCCCC1
+63,6,CC(C)NC(=S)NC1CCCCC1
+63,7,CC(C)NC(=S)NC1CCCCC1
+63,8,CC(C)NCC(C)NC(=O)OCc1cccnc1
+63,9,CC(C)NCC(C)NC(=O)C1CCC1
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CCC(NCC(N)C(=O)O)c1cnc(OC)cn1
+63,12,CCC(NCC(N)C(=O)O)c1cnc(C)cn1
+63,13,CCC1(NCC(N)Cc2ccc(F)cc2)CCCC(C(N)=O)C1
+63,14,CCCN(CCC)C(=O)Nc1noc(C(F)(F)F)n1
+63,15,CCCN(CCC)C(=O)Nc1noc(C(C)(C)C)n1
+63,16,CCCN(CCC)C(=O)Nc1ncc(C(F)(F)F)nc1OC
+63,17,CCCN(CCC)C(=O)Nc1ncc(C(F)(F)F)nc1OC
+63,18,CCCN(CCC)C(=O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)nc1-c1ccncc1
+63,19,CCCN(CCC)C(=O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)nc1-c1ccncc1
+63,20,CCCN(CCC)C1CCCC1NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
+64,0,CN(C)C=C1C(=O)NC(=O)NC1=O
+64,1,CN(C)C=C1C(=O)NC(=O)NC1=O
+64,2,CN(C)C=C1C(=O)NC(=O)NC1=O
+64,3,CN(C)NC(=O)c1cc2ccccc2s1
+64,4,CN(C)NC(=O)c1cc2ccccc2s1
+64,5,CN(C)NC(=O)c1cc2ccccc2s1
+64,6,CN(Cc1cccs1)C(=O)c1ccccc1N1CCCC1
+64,7,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)CC1
+64,8,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+64,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)c2ccccc21
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+64,12,CN1CCN(CCc2cc3cccc(NC(=O)c4cccs4)c3o2)CC1
+64,13,CN1CCN(CCc2cc3cccc(NC(=O)c4ccc(Cl)cc4)c3o2)CC1
+64,14,CN1CCN(CCc2cc3cccc(NC(=O)c4cc5ccccc5[nH]4)c3o2)CC1
+64,15,CN1CCN(CCc2coc3ccc(NC(=O)c4ccccc4NC(=O)c4ccco4)cc23)CC1
+64,16,CN1CCN(CCc2coc3ccc(NC(=O)c4ccccc4C#N)cc23)CC1
+64,17,CN1CCN(CCc2coc3ccc(NC(=O)c4ccccc4C(=O)O)cc23)CC1
+64,18,CN1CCN(CCc2coc3ccc(NC(=O)Cc4ccccc4NC(=O)c4ccco4)cc23)CC1
+64,19,CN1CCN(CCc2coc3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc23)CC1
+64,20,CN1CCN(CCc2c(C(=O)Nc3cccc(Nc4nccc(-c5ccccn5)n4)c3)oc3ccc(F)cc23)CC1
+65,0,O=C(Nc1ccccc1[N+](=O)[O-])N1CCOCC1
+65,1,O=C(Nc1ccccc1)Nc1c(F)cccc1F
+65,2,O=C(Nc1ccccc1)Nc1c(F)cccc1F
+65,3,O=C(Nc1ccccc1)Nc1c(F)cccc1F
+65,4,O=C(Nc1ccccc1)Nc1c(F)cccc1F
+65,5,O=C(Nc1ccccc1)Nc1c(F)cccc1F
+65,6,O=C(Nc1c(F)cccc1F)NC1CCSC1
+65,7,O=C(Nc1ccccc1F)NC1CCS(=O)(=O)C1
+65,8,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+65,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1I
+65,12,CNC(=O)NC1CCS(=O)(=O)C1
+65,13,CNC(=O)NC1CCS(=O)(=O)C1
+65,14,CNS(=O)(=O)C=Cc1c(F)cccc1F
+65,15,CNS(=O)(=O)C=Cc1c(F)cc2cccnc2c1F
+65,16,CNS(=O)(=O)C=Cc1c(F)cc2c(N3CCOCC3)ccnc2c1F
+65,17,CNS(=O)(=O)C=Cc1c(F)cc2oc3c(F)cccc3c2c1F
+65,18,CNS(=O)(=O)C=Cc1c(F)cc2oc3c(F)cc(F)cc3c2c1F
+65,19,CNS(=O)(=O)C=Cc1c(F)cc2oc3c(F)cc(F)cc3c2c1F
+65,20,CNS(=O)(=O)C=Cc1c(F)cc2oc3c(OC)ccc(OC)c3c2c1F
+66,0,O=C(c1ccccc1)c1nncs1
+66,1,O=C(Cc1ccccc1)N1CCCCCCC1
+66,2,O=C(Cc1ccccc1)N1CCCCCCC1
+66,3,O=C(C=Cc1ccccc1)c1ccccc1
+66,4,O=C(C=Cc1ccccc1)c1ccccc1
+66,5,O=C(C=Cc1ccccc1)c1ccccc1
+66,6,O=C(C=Cc1ccccc1)C1SCCCS1
+66,7,O=C(C=Cc1ccccc1)C1SCCCS1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,O=C1CC(CCc2ccccc2)=C1NO
+66,13,O=C1CC(CC2SCCCS2)=C1NCc1ccccc1
+66,14,CNC(CCC1SCCCS1)Cc1ccccc1
+66,15,CNC(=S)CCCC1CS1
+66,16,CNC(=S)CCCCC1CS1
+66,17,CNC(=S)CCCCC1CS1
+66,18,CNc1nnc(CCCCCC(=O)O)s1
+66,19,CNC1=NC(CCCCCCC(N)=O)CC(c2c(OC)cc(OC)cc2OC)S1
+66,20,CNC1=NC(CCCCCCCC(N)=O)CC(c2c(OC)cc(OC)cc2OC)S1
+67,0,O=C(Cc1ccccc1)Nn1cnnc1
+67,1,O=C(Cc1ccccc1)Nn1cnnc1
+67,2,O=C(Cc1ccccc1)Nn1cnnc1
+67,3,O=C(Cc1ccccc1Cl)Nn1cnnc1
+67,4,O=C(Cc1ccccc1Cl)Nn1cnnc1
+67,5,O=C(Cc1ccccc1Cl)Nn1cnnc1
+67,6,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+67,7,O=C(Cc1ccccc1Cl)NN=Cc1ccco1
+67,8,O=C(NCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,9,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,12,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,13,O=C(NCCCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccs2)C1
+67,14,O=C(NCCCc1c[nH]cn1)c1ccc(-c2ccccc2Cl)o1
+67,15,O=C(NCCCc1c[nH]cn1)c1ccc(-c2ccccc2Cl)o1
+67,16,O=C(NCCCc1c[nH]cn1)c1ccc(-c2ccccc2Cl)o1
+67,17,O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccc(Cl)cc2)o1
+67,18,O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
+67,19,COc1cc(CNCCCSCc2ccc(C)o2)cc(OC)c1OC
+67,20,COc1cc(CNCCCCCOc2cc3c(cc2Cl)OCCO3)cc(OC)c1OC
+68,0,CC(C)(C)C(=O)Nc1ccccc1
+68,1,CC(C)(C)C(=O)Nc1cccc2c1CCCC2
+68,2,CC(C)(C)C(=O)Nc1cccc2c1CCCC2
+68,3,CC(C)(C)C(=O)Nc1ccc2c(c1)OCO2
+68,4,CC(C)(C)C(=O)Nc1ccc2c(c1)OCO2
+68,5,CC(C)(C)C(=O)Nc1ccc2c(c1)OCO2
+68,6,CC(C)(C)C(=O)Nc1ccc2c(c1)OCO2
+68,7,CC(C)(C)C(=O)NC1CCc2ccccc2C12CCCC1(CCCCC1)C2
+68,8,CC1(C)CCC(NC(=O)C(C)(C)C)C2(CCCC3(CCCCC3)C2)C1
+68,9,CC(C)(C)NC(=O)c1cc(-c2ccc(F)cc2)c(-c2ccccc2)o1
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,12,CC(C)(C)NC(=O)C1C(C(=O)O)CCC(O)(CO)C12CCCCC2
+68,13,CC(C)(C)NC(=O)C1C(C(=O)O)CCC(O)(CO)C12CCCCC2
+68,14,CC(C)(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
+68,15,CC(C)(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
+68,16,CC(C)(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
+68,17,CC(C)(C)NC(=O)C1CCC(CNC(=O)c2ccc(F)c(F)c2)CC1
+68,18,CC(C)(C)NC(=O)C1CCC(CNC(=O)c2ccc(F)c(F)c2)CC1
+68,19,CC(C)(C)NC(=O)C1CCC(CNC(=O)c2ccc(F)c(F)c2)CC1
+68,20,CC(C)(C)NC(=O)C1CCC(CNC(=O)c2ccc(F)c(F)c2)C(O)C1NC(=O)Cc1ccc(F)cc1
+69,0,CC(C)(c1ccccc1)c1nccs1
+69,1,CC(C)c1cc2ccccc2s1
+69,2,CC(C)c1cc2ccccc2s1
+69,3,CC(C)c1cc2ccccc2s1
+69,4,CC(C)c1cc2ccccc2s1
+69,5,CC(C)=CCc1ccccc1
+69,6,CC(C)=CCc1ccccc1
+69,7,CCOC(=O)C1=C(c2ccccc2)Cc2ccccc2O1
+69,8,CCOC(=O)C1=C(c2ccccc2)CCC(c2ccccc2)O1
+69,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+69,12,CCOC(=O)c1c(Cc2ccccc2)sc2nc(O)nc(O)c12
+69,13,Cc1oc2c(CC(=O)NC3CCCCC3)cccc2c1C
+69,14,Cc1oc2c(CC(=O)NCc3cccs3)cccc2c1C
+69,15,Cc1oc2c(C(=O)NCCc3ccccn3)cccc2c1C
+69,16,Cc1oc2c(C(=O)NCCc3ccccn3)cccc2c1C
+69,17,Cc1nc(CCNC(=O)c2cccc3c(C)c(C)oc23)cs1
+69,18,Cc1c(CCC(=O)NCc2ccccc2F)oc2cccc(O)c12
+69,19,Cc1c(CCC(=O)NCCc2ccccc2F)oc2cccc(O)c12
+69,20,Cc1c(CCC(=O)NCCc2ccccc2F)oc2cccc(O)c12
+70,0,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+70,1,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+70,2,O=C(O)c1cccc(NC(=O)c2cccs2)c1
+70,3,COc1cccc(C(=O)Nc2nncs2)c1
+70,4,COc1cccc(C(=O)Nc2nncs2)c1
+70,5,COc1ccc(OC)c(C(=O)C=CN(C)C)c1
+70,6,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+70,7,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+70,8,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+70,9,COc1ccc(OC)c(C=CC(=O)C=C(N)Nc2ccccc2)c1
+70,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,12,COc1ccc(OC)c(C=CC(=O)C=C(N)C=Cc2ccccc2)c1
+70,13,COc1ccc(OC)c(C=CC(=O)C=C(N)C=Cc2ccccc2)c1
+70,14,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2c(OC)cc(OC)cc2OC)c1
+70,15,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2c(C)cccc2C)c1
+70,16,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2C(F)(F)F)c1
+70,17,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2C(F)(F)F)c1
+70,18,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2C(F)(F)F)c1
+70,19,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2C(F)(F)F)c1
+70,20,COc1ccc(OC)c(C=CC(=O)C=Cc2c(C)cc(OCCN3CCOCC3)cc2C)c1
+71,0,COc1ccccc1NC(=O)Nc1ccc2ccccc2c1
+71,1,COc1ccccc1NC(=O)Nc1ccc2ccccc2c1
+71,2,COc1ccccc1NC(=O)Nc1ccc(C(=N)N)cc1
+71,3,COc1ccccc1NC(=O)Nc1ccc(C(=N)N)cc1
+71,4,COc1ccccc1NC(=O)Nc1ccc(-c2nccc(N(C)C)n2)cc1
+71,5,COc1ccccc1NC(=O)Nc1ccc(-c2nccc(N(C)C)n2)cc1
+71,6,COc1ccccc1NC(=O)Nc1ccc(-c2nccc(N(C)C)n2)cc1
+71,7,COc1ccccc1NC(=O)Nc1ccc(-c2nccc(N(C)C)n2)cc1
+71,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ccccc2)C3)cc1
+71,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+71,12,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N(C)C)cc3)c3ccccc23)c1
+71,13,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N(C)C)cc3)c3ccccc23)c1
+71,14,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)NC(C)(C)CO)cc3)c3ccccc23)c1
+71,15,COCCNC(=O)N1CCCC1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
+71,16,COCCN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5ccccc5OC)cc(-c5ccccc5)c4n3)cc2)CC1
+71,17,COCCN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
+71,18,COCCN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
+71,19,COCCN1CCN(CCNC(=O)c2ccc3cc(OCC(O)CN(C)Cc4ccc(C#N)cc4)ccc3c2)CC1
+71,20,COCCN1CCN(CCNC(=O)c2ccc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3c2)CC1
+72,0,c1ccc(-c2ccccc2)cc1
+72,1,c1ccc(-c2ccc3ccsc3c2)cc1
+72,2,c1ccc(-c2ccc3ccsc3c2)cc1
+72,3,c1ccc(-c2ccc3ccsc3c2)cc1
+72,4,c1ccc(-c2ccc3ccsc3c2)cc1
+72,5,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+72,6,c1ccc(C(c2ccccc2)n2ccnc2)cc1
+72,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+72,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+72,13,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+72,14,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+72,15,c1ccc(-c2csc(NCc3ccc(-c4cccs4)cc3)n2)cc1
+72,16,c1ccc(-c2csc(NCc3ccc(-c4cccs4)cc3)n2)cc1
+72,17,Oc1ccc(CNCc2ccc(-c3ccccc3)s2)cc1
+72,18,c1ccc(Oc2ccc(CNCc3ccc(-c4ccccc4)s3)cc2)cc1
+72,19,c1ccc(Oc2ccc(CNCc3cc(-c4ccccc4)cs3)cc2)cc1
+72,20,c1ccc(COc2ccc(CNCc3cc(-c4ccccc4)cs3)cc2)cc1
+73,0,CC(C)CN1CCNCC1
+73,1,CC(C)CN1CCNCC1
+73,2,CC(C)CN1CCNCC1
+73,3,CC(C)Cn1nnc(-c2ccncc2)n1
+73,4,CC(C)Cn1nnc(-c2ccncc2)n1
+73,5,CC(C)Cn1nnc(C(=O)O)n1
+73,6,CC(C)Cn1nnc(C(=O)O)n1
+73,7,CC(C)Cn1nnc(C(=O)O)n1
+73,8,CC(C)Cn1nnc(C(=O)O)n1
+73,9,CC(C)Cn1nnc(C(=O)O)n1
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,CCN(CC)Cc1nccnc1OC(C)C
+73,12,CC=CC(=O)NCC(c1cccnc1)N1CCOCC1
+73,13,CC=CC(=O)NCC(c1cnccc1F)N(C)C
+73,14,CC=CC(=O)NCC(c1cnccc1F)N(C)C
+73,15,CC=CCC(=O)Nc1nccnc1C(C)(C)C
+73,16,CC=CCC(=O)Nc1nccnc1C(C)(C)C
+73,17,CC=CCC(=O)Nc1nccnc1C(C)(C)C
+73,18,CC=CCC(=O)Nc1nccnc1C(C)NC(=O)OC(C)(C)C
+73,19,CC=CCC(=O)NC1CCCC1C(=O)NCc1cccc(Cl)n1
+73,20,CC=CCC(=O)NC1C2C=CC(C2)C1C(=O)NCc1cccc(Cl)n1
+74,0,CCOC(=O)C(Cl)=Cc1ccccc1
+74,1,CCN(C)C(=O)c1ccc(Cl)cc1
+74,2,CCN(C)C(=O)c1ccc(Cl)cc1
+74,3,CCN(C)C(=O)c1ccc(Cl)cc1
+74,4,CCN(C)C(=O)c1ccc(Cl)cc1
+74,5,CCN(C)C(=O)c1ccc(Cl)cc1
+74,6,CCN(CC)S(=O)(=O)c1ccc(Cl)c(Cl)c1
+74,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)C
+74,8,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)C
+74,9,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,13,CCS(=O)(=O)Nc1ccc(Cl)c(C#Cc2ccc(Cl)cc2)c1
+74,14,CCS(=O)(=O)Nc1ccc(Cl)c(C#Cc2ccc(Cl)cc2Cl)c1
+74,15,CCS(=O)(=O)NCc1ccc(Cl)c(C#Cc2cccc(Cl)c2)c1
+74,16,CCS(=O)(=O)NCc1ccc(Cl)c(C#Cc2cccc(Cl)c2)c1
+74,17,CCS(=O)(=O)NCCOc1ccc(Cl)cc1Cc1ccccc1Cl
+74,18,CCS(=O)(=O)NCCOc1ccc(Cl)cc1Cc1cccc(C(F)(F)F)c1
+74,19,CCS(=O)(=O)NCCOc1ccc(Cl)cc1Cc1cccc(C(F)(F)F)c1Cl
+74,20,CCS(=O)(=O)NCCOc1ccc(Cl)cc1CCCCC(F)(F)F
+75,0,O=C(O)c1ccc2cc(Br)[nH]c2c1
+75,1,O=C(c1cc2c(ccc3ccccc32)o1)N1CCc2ccccc21
+75,2,O=C(c1cc2c(ccc3ccccc32)o1)N1CCc2ccccc21
+75,3,O=C(c1coc2ccc3ccccc3c12)N1CCc2ccccc21
+75,4,O=C(c1coc2ccc3ccccc3c12)N1CCc2ccccc21
+75,5,O=C(c1coc2ccc3ccccc3c12)N1CCc2ccccc21
+75,6,O=C(c1coc2ccc3ccccc3c12)N1CCC2(CCCCCC2)C1
+75,7,O=C(c1c(O)[nH]c2ccccc2c1=O)c1c[nH]c2ccc(Cl)cc12
+75,8,O=C(c1c(O)[nH]c2ccccc2c1=O)c1c[nH]c2ccc(Cl)cc12
+75,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+75,12,COC1CCOC2CCN(Cc3ccc(-c4cccc(Cl)c4)o3)CC12
+75,13,COC1CCOC2CC3CCC(C12)N3Cc1ccc(-c2cccc(Cl)c2)o1
+75,14,COC1CCOC2CC3CCC(C12)N3Cc1ccc(-c2cccc(Cl)c2)o1
+75,15,COc1nc2cc(Cl)cc(Cl)c2cc1C1CN(C2CCCCC2O)CC1C(=O)O
+75,16,COc1nc2cc(Cl)cc(Cl)c2cc1C1CN(C2CCCCC2O)CC1C(=O)O
+75,17,COc1nc2ccc(Br)cc2cc1C1CCN(c2cc(OCCO)c3cc(Cl)ccc3n2)C1
+75,18,COc1nc2cc3c(cc2cc1-c1[nH]c2ccc(OCCOC(=O)CCl)cc2c1Cl)OCO3
+75,19,COc1nc2cc3c(cc2cc1-c1[nH]c2ccc(OCCOC(=O)CCl)cc2c1Cl)OCO3
+75,20,COc1nc2cc3c(cc2cc1-c1[nH]c2ccc(OCCOC(=O)Cc4ccc(Cl)cc4)cc2c1Cl)OCO3
+76,0,COc1cccc2c1CC(=O)C2
+76,1,COc1ccccc1S(=O)(=O)c1ccc(C)cc1
+76,2,COc1ccccc1S(=O)(=O)c1ccc(C)cc1
+76,3,COc1cc2c(cc1S(=O)(=O)c1ccc(C)cc1)CCC2=O
+76,4,COc1cc2c(cc1S(=O)(=O)c1ccc(C)cc1)C(=O)CC2
+76,5,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,6,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,7,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,12,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccc(F)cc4)cc3)C2C1
+76,13,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccc(F)cc4)cc3)C2C1
+76,14,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccc(F)cc4)cc3)C2C1
+76,15,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccc(F)cc4)cc3)C2C1
+76,16,CC1CC(C(=O)O)N2C(COc3ccc(-c4ccc(F)cc4)cc3)C(C(=O)O)C2C1
+76,17,CC1CC2CC(COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)N2C(C(=O)O)C1
+76,18,CC1CCN(C(=O)c2ccc(C#Cc3ccc(F)c(F)c3)cc2CO)CC1
+76,19,CC1CCN(C(=O)c2ccc(C#Cc3ccc(F)c(C(=O)O)c3)cc2)CC1
+76,20,CC1CCN(S(=O)(=O)c2ccc(CC(C)(C)C(=O)Nc3ccc(F)cc3F)cc2)CC1
+77,0,O=C(CN1CCN(c2ccccc2)CC1)c1ccccc1
+77,1,O=C(CN1CCN(c2ccccc2)CC1)c1ccccc1
+77,2,O=C(CN1CCN(c2ccccc2)CC1)c1ccccc1
+77,3,O=C(CN1CCN(c2ccccc2)CC1)C(O)c1ccccc1
+77,4,O=C(CN1CCN(C(=O)c2ccccc2)CC1)c1ccccc1
+77,5,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1
+77,6,O=C(CN1CCN(Cc2ccccc2)CC1)NC(c1ccccc1)c1ccccc1
+77,7,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(Nc1ccccc1)c1ccccc1
+77,8,COc1cc([N+](=O)[O-])c(O)c(O)c1C=NNC(=S)NCc1ccccc1
+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,13,COc1ccccc1NC(=S)NN=CCC(=O)c1ccc(O)cc1
+77,14,COc1ccc(NC(=O)CCC=NNC(=S)Nc2cccc(OC)c2)cc1
+77,15,COc1cc2ccccc2cc1C(=O)NCCCN(C)C
+77,16,COc1cc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2cc1C(=O)NCCCN(C)C
+77,17,COc1cc2c(Nc3ccc([N+](=O)[O-])cc3Cl)ncnc2cc1OCCCNC(=O)CC(C)C
+77,18,COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCCCNCC(O)COc1ccc(C)cc1
+77,19,COc1cc2c(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)ncnc2cc1OCCCNCCC(=O)O
+77,20,COc1cc2c(Nc3ccc(C(F)(F)F)c(Cl)c3)ncnc2cc1OCCCNCCC[N+](C)(C)C
+78,0,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+78,1,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+78,2,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
+78,3,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc2c(c1)OCCO2
+78,4,O=C(CN1C(=O)c2ccccc2C1=O)N1CCC(C(O)c2cccc(Br)c2)CC1
+78,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(F)(F)F)c1
+78,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(F)(F)F)c1
+78,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(F)(F)F)c1
+78,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(F)(F)F)c1
+78,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+78,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCCCCCc2ccccc2)cc1
+78,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCCCCCCN2CCOCC2)cc1
+78,14,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCCCCCCN2CCOCC2)cc1
+78,15,O=C(O)C1=CC=CC2C1C(=O)C=CC21C=CCCC12C(=O)N(CCCCN1CCN(c3cccc(C(F)(F)F)c3CO)CC1)C(=O)C2(c1ccccc1)c1ccc2c(c1)OCO2
+78,16,O=C1C(CO)=CC2(C=CCCC23C(=O)N(CCCCN2CCN(c4cccc(C(F)(F)F)c4CO)CC2)C(=O)C3(c2ccccc2)c2cccc(O)c2)CC1(CCN1CCOCC1)c1ccc2c(c1)OCO2
+78,17,O=C(O)COCc1c(N2CCN(CCCCN3C(=O)C4(C5C=CC(C5)C4C(=O)O)C4(CCC=CC45CC4(CC=C5CCCCO)CCCN(CC5CC5)C4=O)C3=O)CC2)cccc1C(F)(F)F
+78,18,COc1cc(C(=O)c2cccc(CC3CCN(CCCNC(=O)c4cc(Br)c5cc6cc(C(=O)O)ccc6nc5c4OC)CC3)c2)cc(OC)c1OC
+78,19,COc1cc(C(=O)c2cccc(CC3CCN(CCCNC(=O)c4cc(Br)c5cc6cc(C(=O)O)ccc6nc5c4OC)CC3)c2)cc(OC)c1OC
+78,20,COc1cc(CC(NC(=O)C(Cc2ccc(O)c(C(=O)O)c2)NC(=O)CCC(=O)O)C(=O)NCCCCCCCCCCCCN=[N+]=[N-])c(OC)c2nc3ccccc3nc12
+79,0,O=C(NNC(=S)Nc1ccccc1)c1ccccc1
+79,1,O=C(NNC(=S)Nc1ccccc1)c1ccccc1
+79,2,O=C(NN=C(c1ccccc1)c1ccccc1)N1CCOCC1
+79,3,O=C(NN=C(c1ccccc1)c1ccccc1)N1CCOCC1
+79,4,O=C(NN=C(c1ccccc1)c1ccccc1)N1CCOCC1
+79,5,O=C(NN=C(c1ccccc1)c1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
+79,6,O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccccc1F
+79,7,O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccccc1F
+79,8,O=C1CNC(=S)N1Cc1ccccc1
+79,9,O=C1CNC(=S)N1Cc1ccccc1F
+79,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,11,O=C1NCCN1CC1(c2ccccc2F)CCOCC1
+79,12,O=C1N(CC2(c3cc(F)cc(F)c3)CC2)CCN1c1ccccc1
+79,13,O=C1N(CC2(c3cc(F)cc(F)c3)CC2)CCN1c1ccccc1
+79,14,O=C1N(Cc2ccccc2)CCN1CC1(c2cc(F)cc(F)c2)CC1
+79,15,O=C1N(Cc2ccccc2)CCN1CC1(c2cc(F)cc(F)c2)CC1
+79,16,O=C1N(Cc2ccccc2Cl)CCN1CC1(c2cc(F)cc(F)c2)CC1
+79,17,O=C1N(Cc2ccccc2O)CCN1CC1(c2cc(F)cc(F)c2)CC1
+79,18,O=C1N(Cc2cccc(O)c2)CCN1CC1(Cc2cc(F)cc(F)c2)CC1
+79,19,O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)NCc1cccc(C(F)(F)F)c1F
+79,20,O=C1N(Cc2cccc(Cl)c2)CCN1CC(O)CCc1cccc(F)c1F
+80,0,COc1cccc(OC(=O)c2ccccc2)c1
+80,1,COc1cccc(OC(=O)c2ccccc2)c1
+80,2,COc1cccc(OC(=O)c2ccccc2)c1
+80,3,COc1cccc(OS(N)(=O)=O)c1
+80,4,COc1cccc(OS(N)(=O)=O)c1
+80,5,COc1cccc(OS(=O)(=O)C(F)(F)F)c1
+80,6,COc1cccc(OS(=O)(=O)C(F)(F)F)c1
+80,7,COc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
+80,8,COc1ccc(OC(=O)c2ccc(O)cc2)cc1
+80,9,COc1ccc(OC(C)C(=O)O)cc1[N+](=O)[O-]
+80,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+80,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+80,12,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+80,13,COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C)cc3)C2)cc1
+80,14,COc1ccc(S(=O)(=O)N2CC(Oc3ccc(C)cc3)C3OCCCC32)cc1
+80,15,COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C)c(C)c3)C2)cc1
+80,16,COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C)c(C)c3)C2)cc1
+80,17,COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)C2)cc1
+80,18,COc1ccc(S(=O)(=O)N2CC(Oc3ccc(C(C)=O)cc3)CC2C(=O)O)cc1
+80,19,COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C(C)=O)c(C)c3)C2)cc1
+80,20,COc1ccc(-n2cc(C(=O)OCC(=O)c3ccc(O)c(OC)c3)c3ccccc3c2=O)cc1
+81,0,O=P(O)(O)C(c1cccc2ccccc12)P(=O)(O)O
+81,1,O=P(O)(O)C(c1cccc2ccccc12)P(=O)(O)O
+81,2,O=P(O)(O)C(c1cccc2cc(O)ccc12)P(=O)(O)O
+81,3,O=P(O)(O)C(F)(F)c1ccc(COS(=O)(=O)O)cc1
+81,4,O=P(O)(O)C(F)(F)c1ccc(COc2cccc3ccccc23)cc1
+81,5,O=P(O)(O)C(F)(F)c1ccc(COc2cccc3ccccc23)cc1
+81,6,O=[N+]([O-])c1ccc(OCc2ccc(C(F)(F)P(=O)(O)O)cc2)c2nonc12
+81,7,O=[N+]([O-])c1ccc(OCc2ccc(C(F)(F)P(=O)(O)O)cc2)c2nonc12
+81,8,O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OC(F)(F)F)c3ccccc23)cc1
+81,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+81,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,11,N=C(N)c1ccc(OCC(C#Cc2ccc(F)c(F)c2)S(=O)(=O)c2cccc3ccccc23)c(O)c1
+81,12,N=C(N)c1ccc(OCC#CC(O)(C#Cc2ccc(F)c(F)c2)C(F)(F)F)cc1
+81,13,N=C(N)c1ccc(OCC#CC(O)(C#Cc2ccc(F)c(F)c2)C(F)(F)F)c(C(F)(F)F)c1
+81,14,N=C(N)c1ccc(OCC#CC(O)(C#Cc2ccc(F)c(F)c2F)C(F)(F)F)c(C(F)(F)F)c1
+81,15,N=C(N)c1ccc(OCC#CC(O)(C#Cc2ccc(-c3cccc4ccncc34)c(F)c2)C(F)(F)F)cc1
+81,16,N=C(N)c1ccc(OCC#CC(C#Cc2cccc3cc(F)ccc23)NC(=O)c2ccc(F)c(F)c2)c(F)c1
+81,17,N=C(N)c1ccc(OCC#CC(C#Cc2cccc3cc(F)ccc23)NC(=O)c2ccc(F)c3ncccc23)c(F)c1
+81,18,N=C(N)c1ccc(OCC#CC(CCOP(=O)(O)O)c2ccc(F)c(COc3ccc(Cl)c(Cl)c3)c2)c(O)c1
+81,19,N=C(N)C1SCC(OCCCCCCCCOc2ccc(OCC(O)(Cn3cncn3)C(F)(F)F)cc2Cl)C1O
+81,20,N=C(N)C1SCC(OCCCCCCCCOc2ccc(OCC(O)(Cn3cncn3)C(F)(F)F)cc2Cl)C1O
+82,0,CC(C)C(Nc1ncnc2sc3ccccc3c12)c1ccccc1
+82,1,CC(C)C(Nc1ncnc2sc3ccccc3c12)c1ccccc1
+82,2,CC(C)C(Nc1ncnc2sc3ccccc3c12)c1ccccc1
+82,3,CC(C)C(Nc1ncnc2sc3ccccc3c12)c1ccccc1
+82,4,CC(C)Cn1c(-c2cccc(-n3cccn3)c2)n[nH]c1=S
+82,5,CC(C)Cn1c(-c2cccc(-n3cccn3)c2)n[nH]c1=S
+82,6,CC(C)Cn1c(-c2cccc(-n3cccn3)c2)n[nH]c1=S
+82,7,CC(C)Cn1c(-c2cccc(NC(=O)c3ccccc3)c2)n[nH]c1=S
+82,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3ccccc3)ncn2)c1)n1cncn1
+82,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3ccccc3)ncn2)c1)n1cncn1
+82,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,11,CCC(Cn1c(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2)n[nH]c1=S)NC(=O)C1CCCCC1
+82,12,CCC(Cn1c(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2)n[nH]c1=S)NC(=O)c1cscn1
+82,13,CCC(Cn1c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+82,14,CCC(Cn1c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)nn(C)c1=O)NC(=O)c1cnc2ccccc2c1
+82,15,CCC(Cn1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn(-c2ccccc2)c1=O)N(C)C
+82,16,CCC(Cn1nc(-c2cccc(C(F)(F)F)c2)oc1=O)NC(=O)c1ccc2[nH]nc(-c3ccc4nonc4c3)c2c1
+82,17,CCC(Cn1nc(-c2cccc(C(F)(F)F)c2)oc1=O)NC(=O)c1ccc2[nH]nc(-c3ccc4nonc4c3)c2c1
+82,18,CCC(Cn1nc(-c2cccc(C(F)(F)F)c2)oc1=O)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
+82,19,CCC(Cn1nc(-c2cccc(C(F)(F)F)c2)oc1=O)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
+82,20,CCC(Cn1nc(-c2cccc(C(F)(F)F)c2)oc1=O)NC(=O)CNC(=O)c1cccc(-c2nn[nH]n2)c1
+83,0,O=c1[nH]c(N2CCCC2)nc2ccsc12
+83,1,O=c1[nH]c(N2CCCC2)ncc1C(Nc1ccccc1)c1ccccc1
+83,2,O=c1[nH]c(N2CCCC2)ncc1-c1ccncn1
+83,3,O=c1[nH]c(N2CCCC2)nc2c1cnn2Cc1ccccc1
+83,4,O=c1[nH]c(N2CCCC2)nc2c1cnn2Cc1ccccc1
+83,5,O=c1[nH]c(N2CCCC2)nc2c1cnn2CCc1ccccc1
+83,6,O=c1[nH]c(N2CCOCC2)ncc1CCN1CCCC1
+83,7,O=c1[nH]c(N2CCOCC2)ncc1CCN1CCCC1
+83,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)C2
+83,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+83,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCc1ccccc1)CC2
+83,12,Cn1cc(CN(Cc2cccnc2)C(=S)NCc2ccccc2)c2ccccc21
+83,13,Cn1cc(CN(Cc2cccnc2)C2CN(Cc3ccccc3)S(=O)(=O)C2)c2ccccc21
+83,14,Cn1cc(CN(Cc2cccnc2)C2CN(Cc3ccccc3)S(=O)(=O)C2)c2ccccc21
+83,15,Cn1cc(CN(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)c2ccc(C#N)cc21
+83,16,Cn1c(Cn2nc(C3CC3)c3c(NCc4ccccc4C(F)(F)F)ncnc32)nc2ccccc21
+83,17,Cn1c(Cn2nc(C3CC3)c3c(NCCc4ccccc4)ncnc32)nc2ccccc21
+83,18,CN(C)CCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)c1nc2ccccc2n1C
+83,19,CN(C)CCNC(=O)CCc1nc(Nc2nc3ccccc3n2C)cnc1C#N
+83,20,CN(C)CCNC(=O)CCc1nc(Nc2nc3c(Cl)cccc3n2C)cnc1C#N
+84,0,O=C(COc1ccccc1)N1CCOCC1
+84,1,O=C(COc1ccc(Cl)cc1)N1CCCCC1
+84,2,O=C(COc1ccc(Cl)cc1)N1CCCCC1
+84,3,O=C(COc1ccc(F)cc1)N1CCCCC1
+84,4,O=C(COc1ccc(F)cc1)N1CCOCC1
+84,5,O=C(COc1ccc(F)cc1)Nc1ccccc1
+84,6,O=C(COc1ccc(F)cc1)Nc1ccccc1
+84,7,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+84,8,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+84,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+84,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,11,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+84,12,O=C(COc1ccc(F)cc1Cl)NC1CCC(F)(F)CC1
+84,13,O=C(COc1ccc(F)cc1Cl)NCc1ccco1
+84,14,O=C(CN1CCC(O)C(CO)C1)Nc1ccc(F)c(F)c1
+84,15,O=C(CN1CCC(O)CC1CO)Nc1ccc(F)cc1F
+84,16,O=C(CN1CCC(OCc2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
+84,17,O=C(NCC1CCC2(CC1)OCCO2)c1ccc(OC(F)(F)F)cc1
+84,18,COCC1CC1C(NC(=O)c1ccc(OC)c(OC2CCCC2)c1)c1ccc(F)cc1
+84,19,COCC1CC1C(NC(=O)c1ccc(OC)c(OC2CCCC2)c1)c1ccc(F)cc1
+84,20,COCC1CC1C(NC(=O)c1ccc(OC)c(F)c1)c1ccc(OC)cc1
+85,0,FC(F)(F)c1ccccc1Nc1ccccn1
+85,1,FC(F)(F)c1ccccc1Nc1ccccn1
+85,2,FC(F)(F)c1ccccc1Nc1ccccn1
+85,3,CNC(=O)c1ccc(OC)cc1
+85,4,CNC(=O)c1ccc(OC)cc1
+85,5,CNC(=O)c1ccc(OC)cc1
+85,6,CNC(=O)c1ccc(Oc2cccnc2)cc1
+85,7,CNC(=O)c1ccc(Oc2ccccc2)cn1
+85,8,CNC(=O)c1ccc(Oc2ccccc2)cn1
+85,9,CNC(=O)c1ccc(Oc2ccccc2)cn1
+85,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,11,CNC(=O)c1cc(OCc2ccccc2)ccn1
+85,12,CNC(=O)CCn1cc2ccccc2n1
+85,13,CNC(=O)CCn1cc2c(n1)c(O)nc1ccccc12
+85,14,CNC(=O)CCn1cc2c(n1)c(O)nc1ccccc12
+85,15,CNC(=O)CCn1cc2c(n1)c(O)nc1ccccc12
+85,16,CNC(=O)CCNc1ccnc2cc(Cl)ccc12
+85,17,CNC(=O)CCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+85,18,CNC(=O)CCNc1c2c(nc3cc(Cl)ccc13)CC(O)CC2
+85,19,NCCNC(=O)c1cc(OCc2ccc(Cl)cc2)cc(-c2ccc(F)cc2)n1
+85,20,NCCNC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)ccn1
+86,0,CCOc1cccc(C2NC3(CCCCC3)C(=O)N2c2ccccc2)c1
+86,1,CCOc1cccc(C2NC3(CCCCC3)C(=O)N2c2ccccc2)c1
+86,2,CCOc1cccc(C2NC3(CCCCC3)C(=O)N2c2ccccc2)c1
+86,3,CCOc1ccc(C2NC3(CCCCC3)C(=O)N2c2ccccc2)cc1
+86,4,CCOc1ccc(C2NC3(CCCCC3)C(=O)N2c2ccccc2)cc1
+86,5,CCOc1ccc(-c2cnnn2Cc2ccccc2)cc1OCC
+86,6,CCOc1ccc(-c2cnnn2Cc2ccccc2)cc1OCC
+86,7,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1ccccc1)O2
+86,8,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1ccccc1OC)O2
+86,9,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1ccccc1OC)O2
+86,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+86,11,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1cccc(OC)c1)CO2
+86,12,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1cccc(OC)c1)CO2
+86,13,CCOc1nc(N2CCCC(C(=O)NCc3cccc(OC)c3)C2)cnc1C
+86,14,CCOC1CCCC1C(=O)Nc1cccc(CN2CCC(O)CC2)c1
+86,15,CCOC1CCCC1C(=O)Nc1cccc(-c2noc(-c3ccccc3)n2)c1
+86,16,CCOC1CCCC1C(=O)Nc1cccc(-c2noc(-c3ccc(OC)cc3)n2)c1
+86,17,CCOC1C2C=CC(C2)C1C(=O)Nc1cccc(-c2noc(COC)n2)c1
+86,18,CCOC1CC2C(CCC3C2CCC2CC(O)CCC23C)C1c1cccc(OCCN(CC)CC)c1
+86,19,CCOC1CC2C(CCC3C2CCC2CC(OC(C)=O)CCC23C)C1c1cccc(OCCN(CC)CC)c1
+86,20,CCOC1CC2C(CCC3C2CCC2CC(OCCCN4CCOCC4)CCC23C)C1c1cccc(OCCN(CC)CC)c1
+87,0,O=C(Cc1ccccc1)c1cccnc1
+87,1,O=C(Cc1ccc(Cl)cc1)c1cccnc1
+87,2,COc1cccc(CC(C)C)c1
+87,3,COc1cccc(CC(C)(C)O)c1
+87,4,COc1cccc(CC(C)(C)C)c1
+87,5,COc1cccc(CC(C)(C)C)c1
+87,6,COc1cccc(CC(C)(C)C(C)=O)c1
+87,7,COc1cccc(CC(C)(C)C(C)=O)c1
+87,8,COc1cccc(CC(C)C(C)(C)O)c1
+87,9,COc1cccc(CC(C)C(C)(C)O)c1
+87,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+87,11,COc1ccc(CC(C#N)(C(C)=O)C(C)=O)cc1
+87,12,COc1ccc(CC(CC(C)C)C(=O)O)cc1Cl
+87,13,COc1ccc(CC(CC(C)C)C(=O)O)cc1Cl
+87,14,COc1ccc(CC(CC(C)C)C(=O)O)cc1Cl
+87,15,COc1ccc(CC(CC(C)C)C(=O)O)cc1Cl
+87,16,COc1ccc(Cc2nc(C(C)(C)C)ccc2C(C)(C)C)cc1OCC(=O)O
+87,17,COc1ccc(Cc2nc(C(F)(F)F)ccc2CCC(=O)O)cc1Cl
+87,18,COc1ccc(Cc2nc(C(CC(=O)O)C(=O)O)c3cccnc3c2-c2ccc(Cl)c(Cl)c2)cc1
+87,19,COc1ccc(Cc2nc(C(CC(=O)O)C(=O)O)ccc2CCc2ccc(Cl)cc2Cl)cc1
+87,20,COc1ccc(Cc2nc(C(CCC(=O)O)C(=O)O)c(O)c(C(C)(C)C)c2-c2ccc(Cl)cc2)cc1
+88,0,CCOC(=O)CCNc1ccccc1
+88,1,CCOC(=O)CCNc1ccccc1
+88,2,CCOC(=O)CCNc1ccccc1
+88,3,CCOC(=O)CCNC(c1ccccc1)c1ccccc1
+88,4,CCOC(=O)CCNC(c1ccccc1)c1ccccc1
+88,5,CCOC(=O)CCNC(=O)c1ccccc1
+88,6,CCN(CC)CCCNC(=O)c1ccccc1
+88,7,CCN(CC)CCCNC(=O)c1ccccc1OC
+88,8,CCN(CC)CCCNC(=O)c1ccccc1Oc1ccccc1
+88,9,CCN(CC)CCCNC(=O)c1ccccc1Oc1ccccc1
+88,10,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,11,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,12,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,13,CCN(CC)CCCNCC(O)COc1ccccc1-c1ccccc1
+88,14,CCN(CC)CCCNCC(O)COc1ccccc1-c1ccccc1
+88,15,CCCCOc1ccccc1C(O)CCCNCC
+88,16,CCNCCCC(O)C=Cc1c(O)cccc1CCC(=O)O
+88,17,CCCCCc1cccc(O)c1C=CC(O)CCCNCC
+88,18,CCCCCc1ccccc1OCC(O)CNCCCNCC
+88,19,CCNCCCNCCCOc1ccccc1C(=O)CCc1ccccc1OC
+88,20,CCNCCCNCCCOc1ccccc1CCC(=O)OCC
+89,0,CC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1
+89,1,CC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1
+89,2,CC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1
+89,3,CC(=O)c1cccc(N(C)S(=O)(=O)c2cc(Cl)c(Cl)s2)c1
+89,4,CC(=O)c1cccc(N(C(=O)c2cccs2)S(=O)(=O)c2c(Cl)cccc2Cl)c1
+89,5,CC(=O)c1cccc(N(C(=O)c2cccs2)S(=O)(=O)c2ccccc2Cl)c1
+89,6,CC(=O)c1cccc(N(C(=O)c2cccs2)C2C=CS(=O)(=O)C2)c1
+89,7,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(C)c2)c1
+89,8,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(C)c2)c1
+89,9,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(C)c2)c1
+89,10,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+89,11,CC(=O)Nc1cccc(-c2ccnc3c(-n4c(=O)n(C)c(=O)c5c(C)csc54)cnn23)c1
+89,12,CC(=O)Nc1cccc(-c2ccnc3c(C(=O)N4CCN(C)CC4)cnn23)c1
+89,13,CC(=O)Nc1cccc(-c2ccnc3c(C(=O)N4CCN(C)CC4)cnn23)c1
+89,14,CC(=O)Nc1cccc(-c2ccnc3c(C(=O)Nc4ccccc4[N+](=O)[O-])cnn23)c1
+89,15,CC(=O)Nc1cc(C(=O)N2CCc3nc(C(=O)Nc4ccccc4Cl)sc3CC2)ccc1C
+89,16,CC(=O)Nc1cc(C(=O)N2CCc3nc(C(=O)Nc4ccccc4OC(F)(F)F)sc3CC2)ccc1Cl
+89,17,CC(=O)Nc1cc(C(=O)N2CCc3nc(C(=O)Nc4ccccc4OC(F)(F)F)sc3CC2)ccc1Cl
+89,18,CC(=O)Nc1cc(C(=O)N2CCc3nc(C(=O)NCc4ccccc4F)sc3CC2)ccc1Cl
+89,19,CC(=O)Nc1ccc2oc(=O)c(CN(Cc3cccc(Cl)c3Cl)C(=O)C(C)(C)C)nc2c1
+89,20,CC(=O)Nc1ccc2oc(=O)c(CN(Cc3cccc(Cl)c3Cl)C(=O)C(C)(C)C)nc2c1
+90,0,CC1(C)CCCC(=O)N1Cl
+90,1,CC1(C)CCCC(=O)N1Cl
+90,2,CC1(C)CCC(C)(C)N(Cl)C1=O
+90,3,CC(=O)N1CCCC(C(=O)c2ccccc2)C1
+90,4,CC(=O)N1CCCC(c2nsc(=O)o2)C1
+90,5,CCS(=O)(=O)C(C(=O)c1ccccc1)c1nnnn1C1CCCC1
+90,6,CCS(=O)(=O)C1(Cc2ccccc2)CN(C(=O)c2cnccn2)C1
+90,7,CCS(=O)(=O)C1(Cc2ccccc2)CN(C(=O)c2cnccn2)C1
+90,8,CCS(=O)(=O)C1CN(C(=O)Cc2ccccc2F)C1
+90,9,CCS(=O)(=O)C1CN(C(=O)Cc2ccccc2F)C1
+90,10,CCS(=O)(=O)N1CC(C(=O)c2ccccc2F)C1
+90,11,CCS(=O)(=O)N1CC(C(=O)c2cnc(C)cn2)C1
+90,12,CCS(=O)(=O)N1CC(C(=O)N2CCOC(Cc3ccccc3F)C2)C1
+90,13,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)ccc2F)C1
+90,14,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)cc(F)c2)C1
+90,15,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)cc(F)c2)C1
+90,16,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)cc(F)c2)C1
+90,17,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)cc(F)c2)C1
+90,18,CCS(=O)(=O)N1CC(C(=O)NCCc2cnc(C)cn2)C1
+90,19,CCS(=O)(=O)N1CC(C(=O)NCCc2cnc(C)cn2)C1
+90,20,CCS(=O)(=O)N1CC(C(=O)NCCCCCCCNC(=O)c2cccc(F)c2F)C1
+91,0,Cc1ccccc1C1(NC(=O)C2CCCN2)CCCC1
+91,1,Cc1ccccc1C(NC(=O)C1CCCN1)c1cccnc1
+91,2,Cc1cccc(C(=O)NC2CCNC2)c1
+91,3,Cc1cccc(C(=O)NC2CCNC2)c1
+91,4,Cc1cccc(C(=O)NC2CCNC2)c1
+91,5,Cc1cccc(C(=O)NC2CCNC2)c1
+91,6,Cc1cccc(C(=O)NC2CCN(Cc3cccnc3)C2)c1
+91,7,Cc1cccc(C(=O)NC2CCN(Cc3cccnc3)C2)c1
+91,8,Cc1cccc(C(=O)NC2CCN(Cc3cccnc3)C2)c1
+91,9,Cc1cccc(C(=O)NC2CCN(Cc3ccccn3)C2)c1
+91,10,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,11,Cc1cccc(NC(=S)NCCC2CCC(=O)N2)c1
+91,12,Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccnc2)cc1
+91,13,Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccnc2)cc1
+91,14,Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccnc2)cc1
+91,15,Cc1ccc(NC(=O)CC(NCc2cnccn2)C(=O)O)cc1Cl
+91,16,Cc1ccc(NC(=O)CC(NCc2cnccn2)C(=O)O)cc1Cl
+91,17,Cc1ccc(NC(=O)CC(NCc2cnccn2)C(=O)O)cc1Cl
+91,18,Cc1ccc(NC(=O)CC(NC(=O)c2cnccn2)C(=O)O)cc1Cl
+91,19,Cc1ccc(NC(=O)CC2CN(C(=O)c3cnccn3)CC2CO)cc1Cl
+91,20,Cc1ccc(NC(=O)CC(NC(=O)CCC2CCCC2)c2ccc(Cl)cn2)cc1Cl
+92,0,CC(C)(C)CC(=O)Nc1cccnc1
+92,1,CC(C)(C)CC(=O)Nc1cccnc1
+92,2,CC(C)(C)CC(=O)Nc1cccnc1
+92,3,CC(C)(C)CC(=O)Nc1cccnc1
+92,4,CC(C)(C)CC(=O)NCCN1CCCCC1
+92,5,CC(C)(C)CC(=O)NCCN1CCCCC1
+92,6,CN(C)CCNC(=O)CC(C)(C)C
+92,7,CN(C)CCNC(=O)CC(C)(C)C
+92,8,CN(C)CCNC(=O)CC(C)(C)C
+92,9,CC(C)CCNC(=O)CCn1ccccc1=O
+92,10,CC(C)CCNC(=O)CCn1ccccc1=O
+92,11,Cc1cc(=O)n(CCC(=O)NCCC(C)C)c2c1c(C)nn2C
+92,12,CC(C)CCNC(=O)CCn1c(=O)cc(C(F)(F)F)c2cnn(C)c21
+92,13,CCCCCC(=O)NCCCNC(=O)c1cncc(O)c1
+92,14,CCCCCC(=O)NCCCNC(=O)c1cncc(Oc2ccccc2)c1
+92,15,CCCCN(CCCC)CCCNC(=O)C1=C(O)CC(C)(C)CC1=O
+92,16,CCCCN(CCCC)CCCNC(=O)C1=C(O)CC(C)(C)CC1=O
+92,17,CCCCN(CCCC)CCCNC(=O)CCn1ccc(O)cc1=O
+92,18,CCCCN(CCCC)CCCNC(=O)CCn1ccc(O)cc1=O
+92,19,CCCCN(CCCC)CCCNC(=O)CCCn1ccc2oc(C)c(C)c2c1=O
+92,20,CCCCN(CCCC)CCCNC(=O)CCCn1ccc2oc(C)c(C)c2c1=O
+93,0,O=C(COC(=O)c1ccccc1)Nc1ccccc1
+93,1,O=C(COC(=O)c1ccccc1)Nc1ccccc1
+93,2,O=C(COC(=O)c1ccccc1)Nc1ccccc1
+93,3,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1
+93,4,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1
+93,5,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1
+93,6,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1
+93,7,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1
+93,8,O=C(CC(=O)OCc1ccccc1)Nc1ccccc1OC(F)F
+93,9,O=C(CCNC(=O)c1ccccc1O)Nc1ccccc1
+93,10,O=C(CCNC(=O)c1ccc(O)cc1)Oc1ccccc1
+93,11,O=C(CCNC(=O)c1cccc(O)c1)NC1CCCCC1
+93,12,O=C(CCNC(=O)c1cccc(O)c1)Nc1cccc(O)c1
+93,13,O=C(CCNC(=O)c1cccc(O)c1)Nc1ccc(O)cc1
+93,14,O=C(CCNC(=O)c1cccc(O)c1)Nc1ccc(OC(F)F)cc1
+93,15,O=C(CCNC(=O)c1cccc(O)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
+93,16,O=C(CCNC(=O)c1cccc(O)c1)NCc1ccc(OC(F)(F)F)cc1
+93,17,O=C(CCNC(=O)c1cccc(O)c1)NCC(O)COc1ccc(Cl)cc1
+93,18,O=C(CCNC(=O)c1cccc(O)c1)NCC(=O)OCc1cccc(Cl)c1
+93,19,O=C(CCNC(=O)c1cccc(O)c1)NCC(=O)OCC(=O)c1cccc(O)c1
+93,20,O=C(COc1cccc(C(=O)c2ccccc2)c1)NCCC(=O)Nc1ccc(O)c(Cl)c1
+94,0,NS(=O)(=O)C(C(=O)Nc1ccccc1)c1ccccc1
+94,1,NS(=O)(=O)C1(C(=O)Nc2ccccc2)CCN(Cc2ccccc2)CC1
+94,2,NS(=O)(=O)C1(C(=O)NCc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
+94,3,NS(=O)(=O)C(C(=O)NCCN1CCCCC1)c1ccccc1
+94,4,NS(=O)(=O)C(C(=O)NCCN1CCCCC1)c1ccccc1
+94,5,NS(=O)(=O)C(C(=O)NCCNC(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
+94,6,NS(=O)(=O)c1ccc(NC(=O)C(OCc2ccccc2)C(O)C(=O)NCc2cccs2)cc1
+94,7,NS(=O)(=O)c1ccc(NC(=O)C(OCc2ccccc2)C(O)C(O)C(O)CO)cc1
+94,8,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,9,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,10,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,11,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,12,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCc2ccccc2)cc1
+94,13,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCc2ccccc2)cc1
+94,14,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCc2ccccc2)cc1
+94,15,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCCCc2ccccc2)cc1
+94,16,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2)cc1
+94,17,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2)cc1
+94,18,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)C(O)C(O)C(=O)Nc1ccc(S(N)(=O)=O)cc1
+94,19,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCCCCCCCNC(=O)C(CC(=O)O)NC(=O)Cc2ccc(O)c(O)c2)cc1
+94,20,NS(=O)(=O)c1ccc(NC(=O)C(O)C(O)C(=O)NCCCCCCCCCCNC(=O)C(CC(=O)O)NC(=O)Cc2ccc(O)c(O)c2)cc1
+95,0,c1ccc(N2CCNCC2)cc1
+95,1,c1ccc(N2CCNCC2)cc1
+95,2,c1ccc(N2CCNCC2)cc1
+95,3,c1ccc(N2CCNCC2)cc1
+95,4,c1ccc(N2CCNCC2)cc1
+95,5,c1ccc(N2CCN(c3ccccn3)CC2)cc1
+95,6,c1ccc(N2CCN(c3ccccn3)CC2)cc1
+95,7,c1ccc(N2CCN(c3ccccn3)CC2)cc1
+95,8,c1ccc(N2CCN(c3ccccn3)CC2)cc1
+95,9,c1ccc(N2CCN(c3cccc(-c4ccccn4)n3)CC2)cc1
+95,10,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,11,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,12,c1ccc(N2CCN(Cc3ccc4cn[nH]c4n3)CC2)cc1
+95,13,c1ccc(N2CCN(Cc3ccc4cn[nH]c4n3)CC2)cc1
+95,14,c1ccc(N2CCN(Cc3ccc4cn[nH]c4n3)CC2)cc1
+95,15,c1ccc(N2CCN(Cc3ccc4cn[nH]c4n3)CC2)cc1
+95,16,c1ccc(N2CCN(Cc3ccc4c(-c5ccccn5)n[nH]c4n3)CC2)cc1
+95,17,c1ccc(N2CCN(Cc3cccc(-c4cnccn4)n3)CC2)cc1
+95,18,c1ccc(N2CCN(Cc3cccc(-c4cnccn4)n3)CC2)cc1
+95,19,c1ccc(N2CCN(Cc3cccc(-c4cnccn4)n3)CC2)cc1
+95,20,Clc1nccnc1-c1cccc(CN2CCN(c3ccccc3)CC2)n1
+96,0,CC(C)(C)Oc1ccc2c(=O)n3c(nc2c1)CCCC3
+96,1,CC(C)(C)Oc1ccc2c(=O)n(C3CCCCC3)cnc2c1
+96,2,CCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
+96,3,CCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
+96,4,CCOC(=O)c1cccc(S(=O)(=O)NC2CCCc3ccccc32)c1
+96,5,CCOC(=O)c1cccc(S(=O)(=O)NC2CCCc3ccccc32)c1
+96,6,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1
+96,7,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1
+96,8,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1
+96,9,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,10,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,11,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,12,CCOC(=O)C1CCC2(CC1)OOC1(OO2)c2ccc(OC)cc2CC2CC(N(C)C)CCC21
+96,13,CCOC(=O)C12CCCCC1C1C(C)c3c(cc(O)c(O)c3F)C(=O)N(c3cccc([N+](=O)[O-])c3)C1CC2
+96,14,CCOC(=O)C12CCCC(O)(C(C)C)C1C1CC=CC(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C1CC2
+96,15,CCOC(=O)C12CCCC(C)(C)C1C1Cc3cc4c(c(OC)c3C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C1CC2)OCO4
+96,16,CCOC(=O)C1(O)CCC2c3cc(OCCN4CCN(c5ccccc5OC)CC4)ccc3C(O)C2(C(=O)OCC)C1
+96,17,CCOC(=O)C1(O)CCC2c3cc(OCCN4CCN(c5ccccc5OC)CC4)ccc3C(O)C2(C(=O)OCC)C1
+96,18,CCOC(=O)C1(O)CCC2c3cc(OCCN4CCN(c5ccccc5OCC)CC4)ccc3C(O)C2(C(=O)OCC)C1
+96,19,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(OCCN3CCN(C)CC3)ccc2C)c1C
+96,20,CCOC(=O)c1[nH]c(C)c(C(=O)NC2c3ccccc3CC2Oc2cc(OC)c3cc(C(=O)OC)oc3c2OC)c1C
+97,0,Oc1ccccc1Cl
+97,1,Oc1ccccc1Cl
+97,2,Oc1c(Cl)cccc1Cl
+97,3,CNc1nncs1
+97,4,CNc1nncs1
+97,5,CNc1nncs1
+97,6,CNc1nncs1
+97,7,CNc1nnc(C)s1
+97,8,CNCC1CC1
+97,9,CNCC1CC1
+97,10,CNCC1CC1
+97,11,CNCC1C2CNCC12
+97,12,CNCCN1CCCCCC1
+97,13,CNCCN1CCCCCC1
+97,14,CNCCN1CCCCCC1
+97,15,CNCCNc1cnccn1
+97,16,CNCCNc1cnc2ccccc2n1
+97,17,CNCCNc1nc(Cl)c(N)nc1N
+97,18,CNCCNc1nc(Cl)c(N)nc1N
+97,19,CNCCNc1nc(Cl)c(N)nc1N
+97,20,CNCCNc1nc(Cl)c(N)nc1N
+98,0,O=C(Nc1ccc(Br)cc1)c1cccs1
+98,1,O=C(Nc1ccc(Br)cc1)c1cccs1
+98,2,O=C(Nc1ccc(Br)cc1)c1cccs1
+98,3,O=C(Nc1ccc(Br)cc1)c1ccsc1
+98,4,O=C(Nc1ccc(Br)cc1)c1ccsc1
+98,5,O=C(Nc1ccc(Br)cc1)c1ccsc1
+98,6,O=C(Nc1ccc(Br)cc1)c1ccsc1
+98,7,O=C(Nc1ccc(Br)cc1)c1ccsc1
+98,8,O=C(Nc1ccc(Br)cc1)c1csc2c1CCCC2
+98,9,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,10,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,11,O=C(Nc1ccc(Br)cc1Cl)C1CCCN1c1nccs1
+98,12,O=C(Nc1ccc(Br)cc1Cl)C1CCCN1C(=O)c1cccs1
+98,13,O=C(Nc1ccc(Br)cc1Cl)C1CC(=O)N(Cc2cccnc2)C1
+98,14,O=C(Nc1ccc(Br)cc1Cl)C1CC(=O)N(Cc2cccnc2)C1
+98,15,O=C(Nc1ccc(Br)cc1C(=O)N1CCN(c2ccccn2)CC1)C1CC1
+98,16,O=C1C(=Cc2ccc([N+](=O)[O-])o2)c2ccccc2N1CCN1CCOCC1
+98,17,O=C1C(=Cc2ccc(-c3cccc(Cl)c3)o2)c2ccccc2N1CN1CCOCC1
+98,18,O=C1Nc2ccccc2C1=Cc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)o1
+98,19,O=C1Nc2ccc(Cl)cc2C1=Cc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)o1
+98,20,O=C1Nc2ccc(Cl)cc2C1=Cc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)o1
+99,0,CC(C)(C)c1ccc2ccc3ccccc3c2c1O
+99,1,CC(C)(C)c1ccc2c(c1O)C1C=CC(O)=CC1C=C2
+99,2,C[n+]1ccc2ccc(C(C)(C)C)c(O)c2c1
+99,3,C[n+]1ccc2ccc(C(C)(C)C)c(O)c2c1
+99,4,C[n+]1ccc2ccc(C(C)(C)C)c(O)c2c1
+99,5,C[n+]1ccc2c3c(c(C(C)(C)C)c(O)c2c1)C=CC(O)(c1ccccc1)C3=O
+99,6,CC(C)(C)c1ccc2c(c1O)C1C(O)=C(O)C(O)=CC1C=C2
+99,7,CC(C)(C)c1ccc2c(c1O)C1c3c(c4ccccc4oc3=O)C(O)=CC1C=C2
+99,8,CC(C)(C)C1CCCc2c(O)c3c(c(O)c21)C(=O)C(O)=CC3=O
+99,9,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)c1ccccc1C3=O
+99,10,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,11,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,12,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1cc(C)cc(O)c1C3=O
+99,13,CCCCC1(O)c2cc3c(cc2-c2ccc(O)c(O)c21)C(=O)Cc1c-3ccc(O)c1O
+99,14,CCCCC1(O)c2cc(O)c3c(c2-c2ccc(O)c(O)c21)C1C(CC3)CCC2(C)C(C3=CC(=O)OC3)CCC12C
+99,15,CCCCc1c(OC)c2cc3c(cc2c2cc(OC)c(OC)c(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c12)OCO3
+99,16,CCCCc1c(OC)c2cc3c(cc2c2cc(OC)c(OC)c(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c12)OCO3
+99,17,CCCCCc1nc(O)cc2cc(OC)c3c(c12)CN(c1ccc(OC)c(OC)c1)C3=O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..3cb1cf59439804ea31153ba3a9fc918c1594b5c7
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_1.csv
@@ -0,0 +1,2101 @@
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+42,19,CCCCCCCCCC(=O)Nc1ccccc1C(=O)O
+42,20,CCCCCCCCCC(=O)Nc1ccccc1C(=O)O
+43,0,O=C(Nc1ccc(S(=O)(=O)Nc2ncccc2F)cc1)c1cncc(F)c1
+43,1,O=C(Nc1ccc(S(=O)(=O)Nc2ncccc2F)cc1)c1cncc(F)c1
+43,2,CN(C)c1cccc(NC(=O)c2cncc(OC3CCC3)c2)c1
+43,3,CN(C)c1cccc(NC(=O)c2cncc(OC3CCC3)c2)c1
+43,4,CN(C)c1ccc(S(=O)(=O)Nc2cnc(Oc3ccc(F)cc3)c(Cl)c2)cc1
+43,5,CN(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)n2)cc1
+43,6,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cn2)cc1
+43,7,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cn2)cc1
+43,8,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+43,9,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+43,10,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+43,11,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+43,12,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccnc(Cl)c2)cc1
+43,13,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1Cl
+43,14,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1
+43,15,CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1
+43,16,CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
+43,17,CN(C(=O)c1ccc(OC(=O)c2ccncc2)cc1)c1ccc(Cl)cc1
+43,18,CN(C(=O)c1ccc(OC(=O)c2ccncc2)cc1)c1ccc(Cl)cc1
+43,19,CN(C(=O)c1ccc(OC(=O)c2ccncc2)cc1)c1ccc(Cl)cc1
+43,20,CN(C(=O)c1ccc(OC(=O)c2ccncc2)cc1)c1ccc(Cl)cc1
+44,0,COc1ccc(C(=O)N2C3CCCC2CC(n2ccnc2C)C3)cc1OC
+44,1,COc1ccc(C(=O)N2C3CCCC2CC(n2ccnc2C)C3)cc1OC
+44,2,COc1ccc(C(=O)N2C3CCCC2CC(n2ccnc2C)C3)cc1OC
+44,3,COc1ccc(C(=O)N2C3CCCC2CC(n2ccnc2C)C3)cc1OC
+44,4,COc1ccc(C(=O)N2C3CCCC2CC(n2ccnc2C)C3)cc1OC
+44,5,COc1ccc(C(=O)N2CCC(n3ccnc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC
+44,6,COc1ccc(C(=O)N2CCC(n3cnc([N+](=O)[O-])c3)CC2)cc1OC
+44,7,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,8,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,9,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,11,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,12,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,13,CC(C)Oc1ccc2[nH]c(C(=O)NS(=O)(=O)c3cccs3)cc2c1
+44,14,CC(C)Oc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)cc1
+44,15,CC(C)Oc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)cc1
+44,16,CC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
+44,17,CC(=O)c1ccc(Oc2ccc(C(=O)N(C)C)cn2)cc1
+44,18,CC(=O)c1ccc(Oc2ccc(C(=O)N(C)C)cn2)cc1
+44,19,CC(=O)c1ccc(Oc2ccc(C(=O)N(C)C)cn2)cc1
+44,20,CC(=O)c1ccc(Oc2ccc3ccc(O)cc3n2)cc1
+45,0,CCOc1ccccc1-c1[nH]c(C(F)(F)F)nc1-c1nc2cc(N3CCN(CC)CC3)c(F)cc2[nH]1
+45,1,CCOc1cc2c(cc1-c1[nH]c(C(F)(F)F)nc1-c1nc3cc(-c4nn[nH]n4)ccc3[nH]1)OCO2
+45,2,CCOc1cccc(-c2[nH]c(C(F)(F)F)nc2-c2nc3cc(C(F)(F)F)cc(N4CCN(C)CC4)c3[nH]2)c1
+45,3,CCOc1cccc(-c2[nH]c(C(F)(F)F)nc2-c2nc3cc(C(F)(F)F)c(-c4nnn[nH]4)cc3[nH]2)c1
+45,4,CCOc1cccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2CC)c1
+45,5,CCOc1cccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2CC)c1
+45,6,CCOc1cccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2CC)c1
+45,7,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1CC1CC1
+45,8,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+45,9,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+45,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+45,11,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c(C)n1C
+45,12,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c(C)n1C
+45,13,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c(C)n1C
+45,14,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1CC
+45,15,Cc1nc(-c2ccc(-c3nc(C(C)C)c(C(=O)N4CCN(C)CC4)n3C)cc2)co1
+45,16,Cc1nc(-c2ccc(C(C)(C)CN3CCN(c4ccccn4)CC3)cc2)co1
+45,17,Cc1nc(-c2ccccc2)c(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cn3)CC2)o1
+45,18,Cc1nc(-c2ccccc2)c(C(=O)N2CCN(CCC(C)C)CC2)o1
+45,19,Cc1nc(-c2ccccc2)c(C(=O)N2CCN(CCC(C)C)CC2)o1
+45,20,Cc1nc(-c2ccccc2)c(C(=O)N2CCN(CCC(C)C)CC2)o1
+46,0,COCCC(CNC(=O)c1cc(F)c(F)cc1Cl)C(=O)NC(CC(C)C)C(=O)NCCc1ccccc1
+46,1,COCC(C)(C)NC(=O)c1nc(COc2ccc(F)cc2)n(-c2cccc(C)c2)n1
+46,2,CC(C)(C)CNC(=S)NC(Cc1ccc(F)cc1)C(=O)NCCC(=O)O
+46,3,CC(C)(C)CNC(=S)NC(Cc1ccc(F)cc1)C(=O)NCCC(=O)O
+46,4,CC(C)(C)CNC(=S)NC(Cc1ccc(F)cc1)C(=O)NCCC(=O)O
+46,5,CC(C)CN(CC(C)(C)C)C(=O)c1ccc(-c2nnn(Cc3ccco3)n2)cc1
+46,6,CC(C)(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
+46,7,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1Cl)C(C)(C)C
+46,8,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,11,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,12,CC(C)(C)C(CC(N)=O)NC(=O)c1ccc(-c2nc3ccccc3o2)cc1
+46,13,CC(C)(C)C(CC(=O)O)NC(=O)c1ccc(CN2CCOCC2)cc1
+46,14,CC(C)(C)C(CC(=O)O)NC(=O)c1ccc(CN2CCOCC2)cc1
+46,15,CC(C)(C)C(CC(=O)O)NC(=O)c1ccc(CN)cc1
+46,16,CC(C)(C)C(CC(=O)O)NC(=O)c1ccc(CN)cc1
+46,17,CC(C)CC(C(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
+46,18,CC(C)CC(C(N)=O)C(=O)NCCc1ccc(O)cc1
+46,19,CC(C)CC(C(N)=O)C(=O)NCCc1ccc(O)cc1
+46,20,CC(C)CC(C(N)=O)C(=O)NCCc1ccc(O)cc1
+47,0,O=S(=O)(Cc1cccc(F)c1)Nc1ccc(-c2ncc[nH]2)cn1
+47,1,O=S(=O)(Cc1cccc(F)c1)Nc1ccc(-c2ccccn2)cn1
+47,2,O=S(=O)(Cc1cccc(F)c1)Nc1ccc(-c2ccccn2)cn1
+47,3,O=S(=O)(Cc1cccc(F)c1)Nc1ccc(-c2ccccn2)cn1
+47,4,O=S(=O)(Cc1cccc(F)c1)Nc1ccc(C(F)(F)F)cn1
+47,5,O=S(=O)(Cc1cccc(F)c1)Nc1ccc(C(F)(F)F)cn1
+47,6,O=C(CCc1cccc(F)c1)Nc1ccc2cn[nH]c2n1
+47,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,11,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,12,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+47,13,O=C(CCc1ccccc1)Nc1ccc2ccccc2n1
+47,14,O=C(CCc1ccccc1)Nc1ccc2ccccc2n1
+47,15,O=C(CCc1ccccc1)Nc1ccc2ccccc2n1
+47,16,O=C(CCc1ccccc1)Nc1ccccn1
+47,17,O=C(CCc1ccccc1)Nc1ccccn1
+47,18,O=C(CCc1ccccc1)Nc1ccccn1
+47,19,O=C(CCc1ccccc1)Nc1ccccn1
+47,20,O=C(CCc1ccccc1)Nc1ccccn1
+48,0,COc1cc(C(=O)CC(=O)c2ccccc2O)cc(O)c1OC
+48,1,COc1cc(C(=O)CC(=O)c2ccccc2O)cc(O)c1OC
+48,2,COc1cc(C(=O)CC(=O)c2ccccc2O)cc(O)c1OC
+48,3,COc1cc(C(=O)CC(=O)c2ccccc2O)cc(O)c1OC
+48,4,COc1c(O)c(C(=O)Cc2cc(O)c(O)c([N+](=O)[O-])c2)c(O)c(OC)c1OC
+48,5,COc1c(O)c(C=O)c(O)c(C(=O)Cc2cc(O)c(O)c(O)c2)c1O
+48,6,COc1c(O)c(C=O)c(O)c(C(=O)Cc2cc(O)c(O)c(O)c2)c1O
+48,7,COc1c(O)c(C=O)c(O)c(C(=O)Cc2cc(O)c(O)c(O)c2)c1O
+48,8,COc1c(O)c(C=O)c(O)c(C(=O)Cc2cc(O)c(O)c(O)c2)c1O
+48,9,COC(=O)C=Cc1cc(O)c(O)c(C(=O)OC)c1
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,14,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,15,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,16,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,17,COC(=O)C=CC(=O)c1ccccc1O
+48,18,COC(=O)C=CC(=O)c1ccccc1O
+48,19,COC(=O)C=CC(=O)c1ccccc1O
+48,20,COC(=O)C(=O)CC(=O)c1cccc(O)c1
+49,0,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cn(C)cn2)CC1
+49,1,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cn(C)cn2)CC1
+49,2,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2c[nH]cn2)CC1
+49,3,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+49,4,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+49,5,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+49,6,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+49,7,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+49,8,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
+49,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,11,COc1ccccc1N(Cc1ccc(Cl)cc1)C(C)=O
+49,12,COc1ccccc1N(Cc1ccc(Cl)cc1)C(C)=O
+49,13,COc1ccccc1N(Cc1ccc(Cl)cc1)C(C)=O
+49,14,COc1cccc(N(C)C(C)c2ccccc2)c1
+49,15,COc1c(NC(C)=O)c(NC(C)C)c(NC(C)c2ccccc2)c(NC(C)C)c1NC(C)=O
+49,16,OC(NC1CCCC2(CCCCC2)C1)(NC1CCCC2(CCCCC2)C1)c1ccc(Cl)cc1
+49,17,CN(c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1
+49,18,CN(c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1
+49,19,CN(c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1
+49,20,CN(c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1
+50,0,O=C(CCCCCNCCSC(=S)N1CCNCC1)Nc1ccc(Cl)c(Cl)c1
+50,1,O=C(CCCCCNCCSC(=S)N(CCCl)CCCl)NO
+50,2,O=C(CCCCCCNC(S)=NCc1ccc(Cl)cc1)NO
+50,3,O=C(CCCCCCNC(S)=NCc1ccc(Cl)cc1)NO
+50,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1)NO
+50,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1)NO
+50,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,14,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+50,15,O=C(CCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
+50,16,O=C(CCCCCCCP(=O)(O)O)Nc1ccccc1
+50,17,O=C(CCCCCCCP(=O)(O)O)Nc1ccccc1
+50,18,CN(C)CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
+50,19,CN(C)CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
+50,20,CN(C)CCCCCCCC(O)(c1ccccc1)c1ccccc1
+51,0,O=C(NC1CCC(CNC(=O)c2cccc(F)c2F)CC1)c1cc2cc(F)cc(F)c2[nH]1
+51,1,O=C(NCC1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1)c1cccc(F)c1
+51,2,O=C(NCC1CCC(CNC(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1)c1cccc(F)c1
+51,3,O=C(O)CN1C(=O)C(NC(=O)C2CCC(CNC(=O)c3cccc(F)c3)CC2)c2ccccc2-c2ccccc21
+51,4,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,5,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,6,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,7,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,8,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,9,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+51,11,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+51,12,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+51,13,CNC(=O)CC1CCC(NC(=O)c2cccc(NC(=O)c3cnc4ccccc4n3)c2)CC1
+51,14,CNC(=O)CC1CCC(NC(=O)c2cccc(NC(=O)c3cnc4ccccc4n3)c2)CC1
+51,15,CNC(=O)CC1CCC2C(COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1
+51,16,CNC(=O)CC1CCC2C(COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1
+51,17,CNC(=O)C(=O)CC1CCCC(Nc2ccnc3cc(Cl)ccc23)C1
+51,18,CNC(=O)C(=O)CC1CCCC(Nc2ncnc3cc(OC)c(OC)cc23)C1
+51,19,CNC(=O)C(=O)CC1CCCC(Nc2ncnc3cc(OC)c(OC)cc23)C1
+51,20,CNC(=O)C(=O)CCn1ccc2ccc(OCc3ccc(F)cc3)cc21
+52,0,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,1,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,2,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,3,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,4,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,5,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(C(F)(F)F)cc1
+52,6,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(C(F)(F)F)cc1
+52,7,O=C(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(C(F)(F)F)cc1
+52,8,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1F
+52,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,13,O=C(NCC(=O)OC1CCCCC1)NCc1ccc(F)cc1
+52,14,O=C(NCC(=O)OC1CCCCC1)NCc1ccc(F)cc1
+52,15,O=C(NCC(=O)OC1CCCCC1)NCc1ccc(F)cc1
+52,16,O=C(NCC(=O)OC1CCCCC1)NCc1ccc(F)cc1
+52,17,O=C(NCC(=O)OC1CCCCC1)NCc1ccc(F)cc1
+52,18,O=C(NCC(=O)OC1CCCCC1)NCc1ccc(F)cc1
+52,19,O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,20,O=C(NCc1ccccc1)OCC(=O)c1ccc(F)cc1
+53,0,CCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1
+53,1,CCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+53,2,CCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+53,3,CCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+53,4,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,5,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,6,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,7,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,8,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,9,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,14,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+53,15,CCCCCCCC(=O)c1ccc(O)c(O)c1
+53,16,CCCCCCCC(=O)c1ccc(O)c(O)c1
+53,17,CCCCCCCC(=O)c1ccc(O)c(O)c1
+53,18,CCCCCCCC(=O)c1ccc(O)c(O)c1
+53,19,CCCCCCCC(=O)c1ccc(O)cc1
+53,20,CCC(C)(C)CC(=O)c1ccc(O)c(O)c1
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+54,1,CCC(C)(CNCc1ccccc1)C(=O)O
+54,2,CCC(C)(CNCc1ccccc1)C(=O)O
+54,3,CCC(C)C(N)Cc1ccccc1
+54,4,CCC(C)C(N)Cc1ccccc1
+54,5,CCC(C)C(N)Cc1ccccc1
+54,6,CCC(C)C(N)Cc1ccccc1
+54,7,CCC(C)C(N)Cc1ccccc1
+54,8,CCC(C)C(N)Cc1ccccc1
+54,9,CCC(C)C(N)Cc1ccccc1
+54,10,CCC(C)C(N)Cc1ccccc1
+54,11,CCC(C)C(C)(N)Cc1ccccc1
+54,12,CC(=O)CCCNc1ccccc1
+54,13,CC(=O)CCC(N)c1ccccc1
+54,14,CC(=O)CCC(N)c1ccccc1
+54,15,CC(=O)CCC(N)c1ccccc1
+54,16,CC(=O)CCC(N)c1ccccc1
+54,17,CC(=O)CCc1ccccc1
+54,18,CC(=O)CCc1ccccc1
+54,19,CC(=O)CCc1ccccc1
+54,20,CC(=O)CCc1ccccc1
+55,0,CCCCNC(=O)C(Cc1ccccc1C)NS(=O)(=O)c1c[nH]cn1
+55,1,CCCCNC(=O)C(Cc1ccccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
+55,2,CCCCNC(=O)C(Cc1ccccc1)CC(C)C
+55,3,CCCCNC(=O)C(Cc1ccccc1)CC(C)C
+55,4,CCCCNC(=O)C(Cc1ccccc1)CC(C)C
+55,5,CCCCCN(CCC(C)C)C(=O)c1ccccc1SC
+55,6,CCCCCN(CCC(C)C)C(=O)c1ccccc1C
+55,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
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+55,15,CCCC(=O)CC(c1ccccc1)c1ccccc1O
+55,16,CCCC(=O)CC(c1ccccc1)c1ccccc1O
+55,17,CCCC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
+55,18,CCCC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
+55,19,CCCC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
+55,20,CCCC(=O)CC(Cc1ccccc1)c1ccccc1
+56,0,CCOc1ccc(Nc2ncnc3nc(NCCCN(C)C)c4c(C)csc4c23)cc1
+56,1,CCOc1ccc(Nc2ncnc3nc(NCCCN(C)C)c4c(C)csc4c23)cc1
+56,2,CCOc1ccc(Nc2nc(-c3nnc(N(CC)CC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+56,3,CCOc1ccc(Nc2nc(-c3nnc(N(CC)CC)o3)nc3cc4c(cc23)OCO4)cc1
+56,4,CCOc1ccc(Nc2nc(-c3nnc(CN(C)C4CC4)o3)nc3c(C(N)=O)cccc23)cc1
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+56,6,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccco4)o3)nc3ccccc23)cc1
+56,7,CCOc1ccc(Nc2nc(-c3nnc(CN(C)Cc4ccco4)o3)nc3ccccc23)cc1
+56,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+56,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+56,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+56,11,CCOc1ccc2nc(NCC(C)N3CCCC3CO)sc2c1
+56,12,CCOc1ccc2nc(NCCCNc3ncnc4cc(C)sc34)sc2c1
+56,13,CCOc1ccc2nc(NCCCNc3ncnc4cc(C)sc34)sc2c1
+56,14,CCOc1ccc2nc(NCCCNc3nc(C)nc4sc5c(c34)CCCC5)sc2c1
+56,15,CCOc1ccc2nc(NCCCNc3nc(C)nc4c3CCCC4)sc2c1
+56,16,CCOc1ccc2nc(NCCCNc3nc(C)nc4c3CCCC4)sc2c1
+56,17,CCOc1ccc2nc(NCCCNc3nc(C)cc(C)n3)sc2c1
+56,18,CCOc1ccc2sc(NCCCNc3nc(C)cc(C)n3)nc2c1
+56,19,CCOc1ccc2sc(NCCCNc3nc(C)cc(C)n3)nc2c1
+56,20,CCOc1ccc2sc(NCCCNC(=O)c3ccccc3OC)nc2c1
+57,0,O=C(O)CNCCN(CCO)C1CCCCC1
+57,1,O=C(O)CNCCN(CCO)C1CCCCC1
+57,2,COCCNC(=O)NCC(O)COCc1ccccc1
+57,3,COCCNC(=O)NCC(O)CO
+57,4,COCCNC(=O)NCC(O)CO
+57,5,COCCNC(=O)NCC(O)CO
+57,6,COCCNC(=O)NCC(O)CO
+57,7,COCCCNC(=O)NCCOC
+57,8,COCC(C)NCC(O)COC(C)C
+57,9,COC(=O)CCNC(N)=NO
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NO
+57,12,COC(=O)CCNC(N)=NO
+57,13,COC(=O)CCNC(N)=NO
+57,14,COC(=O)CCNC(N)=NO
+57,15,COC(=O)CCNC(N)=NCCO
+57,16,COC(=O)CCNC(N)=NCCO
+57,17,COC(=O)CCNC(N)=NCCO
+57,18,COC(=O)CCNC(N)=NCCO
+57,19,COC(=O)CCNC(=S)NCC1CCCO1
+57,20,COC(=O)CCNC(=S)NCC1CCCO1
+58,0,CCCC(=O)Nc1cc(-c2nc3cc(OC)ccc3n2CCN2CCN(c3cccc(OCCF)c3)CC2)ccn1
+58,1,CCCC(=O)c1cnc2c(OC)cccc2c1NC1CCN(CCCCN2CCN(c3ccccc3F)CC2)CC1
+58,2,CCCC(=O)c1cnc2c(OC)cccc2c1NC1CCN(CCCCN2CCN(c3ccccc3OC)CC2)CC1
+58,3,CCCC(=O)c1cnc2c(OC)cccc2c1NC1CCN(CCCCN2CCN(c3ccccc3OC)CC2)CC1
+58,4,CCC(CC)CN1CCN(c2cccc(N3CCN(CCCOc4cccc(-c5noc(C)n5)c4)CC3)n2)CC1
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+58,6,CCC(CC)Cn1cc(SCC(=O)Nc2cccc(CN3CCN(C)CC3)c2)c2cc(Cl)ccc21
+58,7,CCC(CC)Cn1c(CN2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc2cc(Cl)ccc21
+58,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
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+58,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+58,12,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+58,13,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNc1ccnc3cc(Cl)ccc13)n2C
+58,14,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNc1ccnc3cc(Cl)ccc13)n2C
+58,15,CCC(=O)C(Cc1cccc(OC)c1)Nc1nc2ccccc2n1CCN1CCC(Cc2ccc(Cl)cc2)CC1
+58,16,CCC(=O)C(Cc1cccc(OC)c1)Nc1nc2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1
+58,17,CCC(=O)C(Cc1cccc(OC)c1)Nc1nc2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1
+58,18,CCC(=O)C(Cc1ccc(OC)cc1)NCc1cccc(NCCN(CC)CC)n1
+58,19,CC(=O)CCc1cn(Cc2ccc(Cl)cc2)c2cccc(OCCNCCc3ccccc3)c12
+58,20,CC(=O)CCC(CO)Nc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
+59,0,COc1cccc(NC(=O)Nc2nc3cc(-c4ccc(NCC5CC5)nc4)ccc3s2)c1
+59,1,COc1cccc(NC(=O)Cn2nc(Nc3nc4ccc(Cl)cc4s3)c3ccc(C)nc32)c1
+59,2,COc1ccc(NC(=O)Cn2nc(N=O)c3ccc(-c4ccc(Cl)cc4)nc32)cc1CN1CCN(C)CC1
+59,3,COc1ccc(NC(=O)Cn2nc(N=O)c3ccc(-c4ccc(Cl)cc4)nc32)cc1C(F)(F)F
+59,4,COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)cc1N1CCN(CC2CC2)CC1
+59,5,COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)cc1N1CCN(CC2CC2)CC1
+59,6,COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)cc1NCCN1CCOCC1
+59,7,COc1cc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)ccc1-c1nc2ccccc2s1
+59,8,COc1cc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)oc2=O)ccc1-c1nc2ccccc2s1
+59,9,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+59,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+59,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+59,14,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+59,15,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)c(=O)c1=O
+59,16,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)c(=O)c1=O
+59,17,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)c(=O)c1=O
+59,18,CC(C)NC(=S)Nc1ccc(Cn2nc(-c3ccccc3)oc2=O)cc1
+59,19,CC(C)NC(=S)Nc1ccc(Cn2nc(-c3ccccc3)oc2=O)cc1
+59,20,CC(C)N(CCNc1nc2ccccc2s1)C(=O)c1csc(-c2ccccc2)n1
+60,0,COc1ccccc1NC(S)=NC1CCCC1O
+60,1,COc1ccccc1NC(=NO)NC1CCCC1
+60,2,COc1ccccc1NC(=N)NOC1CCCCO1
+60,3,COc1ccccc1NC(=N)NOC1CCCCO1
+60,4,COc1ccccc1NC(=S)Nc1ccc(O)c2ccccc12
+60,5,COc1ccccc1NC(=S)Nc1ccc(O)c2ccccc12
+60,6,COc1ccccc1NC(=S)Nc1ccc(O)c2ccccc12
+60,7,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+60,8,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+60,9,COc1ccccc1NC(=S)NC1CCOCC1
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,14,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,15,CNC(=O)OCP(=O)(O)O
+60,16,CNC(=O)OCP(=O)(O)O
+60,17,CNC(=O)OCP(=O)(O)O
+60,18,CNC(=O)COc1ccc(O)cc1
+60,19,CNC(=O)COc1ccc(O)cc1
+60,20,CNC(=O)COC1(O)CCOCC1
+61,0,CN1CCN(c2ccc(-c3nn[nH]n3)c(Cl)c2)CC1
+61,1,CN1CCN(c2ccc(-c3nn[nH]n3)c(Cl)c2)CC1
+61,2,CN1CCN(c2ccc(-c3nn[nH]n3)cc2)CC1=O
+61,3,CN1CCN(c2ccc(-c3nn[nH]n3)cc2)CC1=O
+61,4,CN1CCN(c2ccc(-c3nn[nH]n3)cc2)CC1=O
+61,5,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+61,6,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+61,7,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,17,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+61,18,Cn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1
+61,19,Nc1[nH]c(-c2ccccc2)cc(=O)c1Cl
+61,20,Nc1[nH]c(-c2ccccc2)cc(=O)c1Cl
+62,0,N#Cc1c(F)ccc2occc12
+62,1,N#Cc1c(F)ccc2occc12
+62,2,N#Cc1ccc2ccoc2c1Cl
+62,3,N#Cc1ccccc1Cl
+62,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,13,O=C(Oc1ccccc1)c1ccco1
+62,14,O=C(c1ccco1)N1CCOCC1
+62,15,O=C(c1ccco1)N1CCOCC1
+62,16,O=C(c1ccco1)N1CCOCC1
+62,17,O=C(c1ccco1)N1CCOCC1
+62,18,O=C(c1ccco1)N1CCOCC1
+62,19,O=C(c1ccco1)N1CCOCC1
+62,20,O=C(c1ccco1)N1CCOCC1
+63,0,CCNC(=O)CN(C)c1noc(C(C)C)n1
+63,1,CCNC(=O)CN(C)c1noc(C(C)C)n1
+63,2,CCN(CC)CCNC1C(C)(C)CC(C)(C)CC12CCCC1(CCCCC1)C2
+63,3,CCN(CC)CCNC1C(C)(C)CC(C)(C)CC12CCCC1(CCCCC1)C2
+63,4,CCN(CC)CCN(C(=O)c1cccnc1)C1CCc2ccccc2C1
+63,5,CCN(CC)CCN(C(=O)c1cccnc1)C1CCc2ccccc2C1
+63,6,CCN(CC)CCN(C(=O)c1cccnc1)C1CCc2ccccc2C1
+63,7,CCN(CC)CC(O)CNC(=O)Nc1cccnc1
+63,8,CCN(CC)CC(O)CNC(=O)Nc1cccnc1
+63,9,CCC(NCC(N)C(=O)O)c1cnc(O)cn1
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,12,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,13,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,14,CC(CNC(C)(C)C)NC(=O)C1CCCCC1
+63,15,CC(CNC(C)(C)C)NC(=O)C1CCCCC1
+63,16,CC(CNC(C)(C)C)NC(=O)C1CCCCC1
+63,17,CC(C)NCC(C)OC(=O)c1cnccn1
+63,18,CC(C)NCC(C)OC(=O)c1cnccn1
+63,19,CC(C)NCC(C)OC(=O)c1cnccn1
+63,20,CC(C)NCC(C)OC(=O)c1cnccn1
+64,0,CN1CCN(Cc2cn(C)c3c2C(=O)C(c2nc4ccc(C(N)=O)cc4[nH]2)=CC3=O)CC1
+64,1,CN1CCN(Cc2cc3nc(N4CCC(N(C)C)CC4)cc(-c4ccccc4)c3s2)CC1
+64,2,CN1CCN(Cc2cc3c(N4CCN(C(=O)c5ccco5)CC4)cccc3s2)CC1
+64,3,CN1CCN(Cc2cc3c(N4CCC(C(=O)O)CC4)cccc3s2)CC1
+64,4,CN1CCN(Cc2cc3c(N4CCC(C(=O)O)CC4)cccc3s2)CC1
+64,5,CN1CCN(Cc2cc3c(N4CCC(C(=O)O)CC4)cccc3s2)CC1
+64,6,CN1CCN(Cc2cc3c(NC(=O)c4cc5ccccc5[nH]4)cccc3s2)CC1
+64,7,CN1CCN(Cc2cc3c(NC(=O)c4cc5ccccc5[nH]4)cccc3s2)CC1
+64,8,CN1CCN(Cc2cc3c(C(=O)NC4CCCCC4)cccc3s2)CC1
+64,9,CN1CCN(Cc2cc3c(C(=O)NC4CCCCC4)cccc3s2)CC1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,12,CN1CC(=O)N(CCCN2C(=O)c3ccccc3C2=O)c2ccccc21
+64,13,CN1CC(=O)N(CCCN2C(=O)c3ccccc3C2=O)c2ccccc21
+64,14,CN(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2C1=O
+64,15,CN(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2C1=O
+64,16,CN(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2C1=O
+64,17,CN(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2C1=O
+64,18,CN(Cc1cccs1)C(=O)C=Cc1ccc2ccccc2c1
+64,19,CN(Cc1ccccc1)C(=O)C=Cc1c[nH]c2ccccc12
+64,20,CN(C(=O)C=Cc1ccccc1)c1ccccc1-c1nc2ccccc2[nH]1
+65,0,O=C(Nc1nn[nH]n1)Nc1ccccc1S(=O)(=O)c1c(F)cccc1F
+65,1,O=C(Nc1nn[nH]n1)Nc1cc2c(cc1F)CCO2
+65,2,O=C(Nc1nn[nH]n1)Nc1ccccc1F
+65,3,O=C(Nc1nn[nH]n1)Nc1ccccc1F
+65,4,O=C(Nc1nn[nH]n1)Nc1ccccc1[N+](=O)[O-]
+65,5,O=C(Nc1nn[nH]n1)Nc1ccccc1[N+](=O)[O-]
+65,6,O=C(Nc1nn[nH]n1)Nc1ccccc1[N+](=O)[O-]
+65,7,O=C(Nc1nn[nH]n1)Nc1ccccc1[N+](=O)[O-]
+65,8,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+65,9,CNC(=O)Nc1ccccc1F
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,16,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,17,CN(C)C=C[N+](=O)[O-]
+65,18,CN(C)C=C[N+](=O)[O-]
+65,19,CN(C)C=C[N+](=O)[O-]
+65,20,CN(C)C=C[N+](=O)[O-]
+66,0,O=C1CCC(CC2SCCCS2)N1c1ccccc1
+66,1,O=c1oc2ccccc2cc1Cc1nnn[nH]1
+66,2,O=c1oc2ccccc2cc1Cc1nnn[nH]1
+66,3,O=c1oc2ccccc2cc1CC1SCCCS1
+66,4,O=c1oc2ccccc2cc1CC1SCCCS1
+66,5,O=c1oc2ccccc2cc1CC1SCCCS1
+66,6,O=C(C=Cc1ccccc1)C1SCCCS1
+66,7,O=C(C=Cc1ccccc1)C1SCCCS1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+66,13,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+66,14,C[N+]1(C)CCN(CCc2ccccc2)CC1
+66,15,C[N+]1(C)CCN(CCc2ccccc2)CC1
+66,16,C[N+]1(C)CCN(CCc2ccccc2)CC1
+66,17,C[N+]1(C)CCN(CCc2ccccc2)CC1
+66,18,C[N+]1(C)CCN(CCc2ccccc2)CC1
+66,19,C[N+]1(C)CCN(CCc2ccccc2)CC1
+66,20,C[N+]1(C)CCN(CCc2ccccc2)CC1
+67,0,O=C(NCCCn1ccnc1)c1ccc(CS(=O)c2ccccc2Cl)o1
+67,1,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+67,2,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+67,3,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2Cl)o1
+67,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+67,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+67,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+67,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+67,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccoc2)CC1
+67,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+67,13,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+67,14,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+67,15,O=C(Cc1ccccc1Cl)NCc1ccco1
+67,16,O=C(Cc1ccccc1Cl)NCc1ccco1
+67,17,O=C(Cc1ccccc1Cl)NCc1ccco1
+67,18,O=C(Cc1ccccc1Cl)NCc1ccco1
+67,19,O=C(Cc1ccccc1Cl)NCc1ccco1
+67,20,CN(C)CCCCOc1ccccc1Cl
+68,0,CC(C)(C)NC(=O)C1CC2CCCCC2CN1C(=O)c1ccc(F)c(F)c1
+68,1,CC(C)(C)NC(=O)C1CC2CCCCC2CN1C(=O)c1ccc(F)c(F)c1
+68,2,CC(C)(C)NC(=O)C1CC2CCCCC2CN1C(=O)c1ccc(F)c(F)c1
+68,3,CC(C)(C)NC(=O)C1CC2CCCCC2CN1C(=O)c1ccc(F)c(F)c1
+68,4,CC(C)(C)NC(=O)C12CCCC(C1)C(NC(=O)c1ccc(F)cc1)CC2
+68,5,CC(C)(C)NC(=O)C12CCCC(C1)C(NC(=O)c1ccc(F)cc1)CC2
+68,6,CC(C)(C)NC(=O)C12CCCC(C1)C(NC(=O)c1ccc(F)cc1)CC2
+68,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
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+69,4,COc1cc(C=CC(=O)c2ccc[nH]2)cc(OC)c1OC
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+69,7,COc1cc(C=CC(=O)c2cccs2)cc(OC)c1OC
+69,8,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+69,9,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
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+69,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
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+69,14,CC(C)=CCc1coc2ccccc2c1=O
+69,15,CC(C)=CCc1coc2ccccc2c1=O
+69,16,CC(C)=CCc1coc2ccccc2c1=O
+69,17,CC(C)=CCCC1(C)CCc2c(O)cccc2O1
+69,18,CC(C)=CCCC1(C)CCc2c(O)cccc2O1
+69,19,CC(C)=CCCC1(C)OC=Cc2ccccc21
+69,20,CC(C)=CCCC(C)C
+70,0,COc1cccc(OC)c1CN1CCNC(=O)C1CC(=O)NC(C)C
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+71,4,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC1
+71,5,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC1
+71,6,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+71,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,12,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
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+71,14,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
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+71,16,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3ccccc23)c1
+71,17,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3ccccc23)c1
+71,18,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3ccccc23)c1
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+72,0,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+72,1,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+72,2,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+72,3,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+72,4,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+72,5,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+72,6,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+72,7,c1ccc(-c2ccc(Cn3cccn3)s2)cc1
+72,8,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+72,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,13,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+72,14,Clc1cccc(-c2csc(Nc3ccccc3)n2)c1
+72,15,Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
+72,16,Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
+72,17,Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
+72,18,Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
+72,19,Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
+72,20,Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1
+73,0,C=CCNC(=O)C1CCCN(C(=O)c2cccnc2F)CC1
+73,1,C=CCNC(=O)C1CCCN(C(=O)c2cccnc2F)CC1
+73,2,CCCCn1nnnc1C(c1cccnc1)N1CCCC2(CCCO2)CC1
+73,3,CCCCn1nnnc1C(c1cccnc1)N1CCCC2(CCCO2)CC1
+73,4,CCNC(=O)CC1COCCN(C(=O)c2ccco2)C1
+73,5,CCNC(=O)CC1CNC(=O)c2cc(Cl)cn21
+73,6,CCNC(=O)CC(c1cnccc1F)n1cncn1
+73,7,CCN(CC)Cc1nccnc1OC(C)C
+73,8,CCN(CC)Cc1nccnc1OC(C)C
+73,9,CCN(CC)Cc1nccnc1OC(C)C
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,Cc1nonc1CC(=O)NC1CC1
+73,12,CC(C)Cn1nnc(C(=O)O)n1
+73,13,CC(C)Cn1nnc(C(=O)O)n1
+73,14,CC(C)Cn1nnc(C(=O)O)n1
+73,15,CC(C)Cn1nnc(C(=O)O)n1
+73,16,CC(C)CCN1CC(=O)C=C2C=NNC2C1
+73,17,CC(C)CCN(C)C(=O)c1ccccn1
+73,18,CC(C)CCN(C)C(=O)c1ccccn1
+73,19,CC(C)C=CC(=O)N1CCCC1
+73,20,CC(CC(=O)NC1CC1)c1ccccn1
+74,0,CCNC(=O)Oc1cc(Cl)ccc1Cc1[nH]cnc1C
+74,1,CCNC(=O)Oc1cc(Cl)ccc1Cc1[nH]cnc1C
+74,2,CCNC(=O)Oc1ccc(Cl)cc1Cc1nnc(-c2cccnc2)o1
+74,3,CCNC(=O)Oc1ccc(Cl)cc1Cc1nnc(C)o1
+74,4,CCNC(=O)Oc1ccc(Cl)cc1Cc1nnc(C)o1
+74,5,CCNC(=O)Oc1ccc(Cl)cc1Cc1nnc(C)o1
+74,6,CCNS(=O)(=O)c1ccc(Cl)c(C#Cc2ccc(C)nc2)c1
+74,7,CCS(=O)(=O)Nc1cc(Cl)c(-c2nnc(-c3cccnc3)o2)cc1OC
+74,8,CCS(=O)(=O)Nc1cc(Cl)c(-c2nnc(-c3cccnc3)o2)cc1OC
+74,9,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,17,CC(C)(C)c1ccc(C(C)(O)CO)cc1
+74,18,CC(O)(CO)CC(=O)c1ccc(Cl)cc1
+74,19,CC(O)(CO)CC(=O)c1ccc(Cl)cc1
+74,20,CC(O)(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
+75,0,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1SC1CNC(c2ccc(Cl)c(Cl)c2)C1
+75,1,O=C(O)c1[nH]c2cc(Cl)ccc2c1SC1CNC(c2ccc(Cl)c(Cl)c2)C1
+75,2,O=C(O)c1[nH]c2ccccc2c1SC1CNC(c2ccc(Cl)c(Cl)c2)C1
+75,3,O=C(O)c1[nH]c2ccccc2c1SC1CNC(c2ccc(Cl)c(Cl)c2)C1
+75,4,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1SC1CNC(c2ccc(Cl)cc2)C1
+75,5,O=C1CC2(CCN(Cc3[nH]c4ccccc4c3Cl)CC2)Oc2ccc(Br)cc21
+75,6,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+75,7,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+75,8,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+75,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,14,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,15,COC1CCC2(CO)Cc3cnn(-c4ccc(Cl)cc4)c3C=C2C1
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+83,3,O=c1c(NCc2cncn2Cc2ccccc2)nc2ccccc2n1CC1CC1
+83,4,O=c1c(NCC(F)(F)F)nc2ccc(-c3ccccc3)nc2n1Cc1nc2ccccc2[nH]1
+83,5,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,6,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,7,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,12,Cn1cc(C=NNC(=O)Cn2cncn2)c2ccccc21
+83,13,Cn1cc(C(CN)Nc2ncnc3ccccc23)c2ccccc21
+83,14,Cn1cc(C(CN)Nc2ncnc3ccccc23)c2ccccc21
+83,15,S=c1n(Cc2ccccc2)c2cnsc2n1CCCN1CCCC1
+83,16,S=c1n(Cc2ccccc2)c2ncsc2n1CCCN1CCCC1
+83,17,S=c1n(Cc2ccccc2)c2ncsc2n1CCCN1CCCC1
+83,18,S=c1[nH]nc(CN2CCCC2)n1Cc1c(Cl)cccc1Cl
+83,19,S=c1[nH]nc(CN2CCCC2)n1Cc1c(Cl)cccc1Cl
+83,20,S=c1[nH]nc(CN2CCCC2)n1Cc1ccccc1
+84,0,N#Cc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
+84,1,N#Cc1ccccc1NC(=O)c1ccc(-c2ccc(F)cc2)o1
+84,2,N#Cc1ccccc1NC(=O)c1ccc(-c2ccc(F)cc2)o1
+84,3,N#Cc1ccccc1NC(=O)c1ccc(-c2ccc(F)cc2)o1
+84,4,N#Cc1ccccc1NC(=O)c1ccc(-c2ccc(F)cc2)o1
+84,5,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(F)c(F)c1
+84,6,O=C(COc1ccc(F)cc1F)NC1CCCCC1
+84,7,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+84,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,11,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+84,12,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+84,13,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+84,14,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+84,15,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+84,16,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+84,17,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+84,18,O=C(COc1ccc(Cl)cc1)Nc1cccc2c1OCO2
+84,19,O=C(COc1ccc(Cl)cc1)Nc1cccc2c1OCO2
+84,20,O=C(COc1ccc(Cl)cc1)Nc1ccccc1
+85,0,CNCC(=O)Nc1cc2c(cn1)ncn2C1CCCCC1
+85,1,CNC(=O)Cn1cnc(S(=O)(=O)N2CCOCC2)c1
+85,2,CNC(=O)Cn1cnc(S(=O)(=O)N2CCOCC2)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..19b70f9cd668d9090da163a13d61e3b9acedd32f
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_2.csv
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+48,7,COC(=O)C=Cc1cc(O)c(O)c(C(=O)c2c(O)cc(O)cc2O)c1
+48,8,COC(=O)C=Cc1cc(O)c(O)c(C(=O)OC)c1
+48,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,12,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+48,13,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+48,14,COC(=O)CSCC(=O)c1ccccc1O
+48,15,COC(=O)CSCC(=O)c1ccccc1O
+48,16,COC(=O)CSCC(=O)c1ccccc1O
+48,17,COC(=O)CSCC(=O)c1ccccc1O
+48,18,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+48,19,COc1c(O)c(C=O)c2oc(-c3ccccc3)cc(=O)c2c1O
+48,20,COc1c(O)c(C=O)c2c(c1O)C(=O)C(C)(O)CC1(CCC(C)CC1C)C(C)C2
+49,0,O=C(Nc1ccc(Cl)cc1)c1ccc(N(c2ccccc2)c2ccc(Cl)cc2)cc1
+49,1,O=C(Nc1ccc(Cl)cc1)c1ccc(N(c2ccccc2)c2ccc(Cl)cc2)cc1
+49,2,COc1cccc(Cl)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
+49,3,COc1cccc(Cl)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
+49,4,COc1ccccc1N(C)c1ccc(C(N)=O)cc1
+49,5,COc1ccccc1N(Cc1ccc(Cl)cc1)C(S)=Nc1ccccc1
+49,6,COc1ccccc1N(Cc1ccc(Cl)cc1)C(S)=Nc1ccccc1
+49,7,COc1ccccc1N(Cc1ccc(Cl)cc1)C(S)=Nc1ccccc1
+49,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,11,COc1ccccc1N1CCN(C(C)=O)CC1
+49,12,COc1ccccc1N1CCN(C(C)=O)CC1
+49,13,COc1ccccc1-n1cnc(C(F)(F)F)n1
+49,14,COc1ccccc1-n1ncnc1C(F)(F)F
+49,15,COc1ccccc1-n1ncnc1C(F)(F)F
+49,16,COc1ccccc1-n1ncnc1C(F)(F)F
+49,17,COc1ccccc1-n1ncnc1C(F)(F)F
+49,18,COc1ccccc1-n1ncnc1C(F)(F)F
+49,19,Oc1ccccc1NC(c1cccnc1)c1cccc(Cl)c1
+49,20,Oc1ccccc1NC(c1cccnc1)c1cccc(Cl)c1
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+50,1,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NN=Cc1ccc(O)cc1
+50,2,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NN=Cc1ccc(O)cc1
+50,3,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NN=Cc1ccc(O)cc1
+50,4,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,14,O=C(NCCCCCCCCP(=O)(O)O)c1ccccn1
+50,15,O=C(NCCCCCCCCP(=O)(O)O)c1ccccn1
+50,16,O=C(NCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O)c1ccccn1
+50,17,O=C(NCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O)c1ccccn1
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+50,19,N#CNC(=NCCCCCCCCNC(=O)c1ccccn1)NC1CC1
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+51,2,CNC(=O)c1ccc(C=C2Cc3ccc(OCCN4CCC(O)(c5cccc(F)c5)CC4)cc3C2=O)cc1
+51,3,CNC(=O)c1ccc(C=C2Cc3ccc(OCCN4CCC(F)(F)CC4)cc3C2=O)cc1
+51,4,CNC(=O)c1ccc(C=C2Cc3ccc(OCCN4CCC(F)(F)CC4)cc3C2=O)cc1
+51,5,CNC(=O)C1CCCCC1C(=O)NCCNC(=O)c1cccc(F)c1F
+51,6,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+51,7,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2C3CC(C4=C3CCCC4)C2C(=O)Nc2ccc(F)cc2)CC1
+51,8,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+51,9,O=C(Nc1cccc(F)c1)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+51,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+51,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+51,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+51,13,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)C1CCCCC12OCCO2
+51,14,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1nccc2ccccc12
+51,15,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1nccc2ccccc12
+51,16,O=C(NCCc1cn(Cc2cccc(F)c2)c2ccccc12)c1nccc2ccccc12
+51,17,O=C(NCCc1cn(Cc2cccc(F)c2)c2ccccc12)c1nccc2ccccc12
+51,18,O=C(NCCc1cn(Cc2cccc(F)c2)c2ccccc12)c1nccc2ccccc12
+51,19,O=C(NCCc1cn(Cc2ccccc2F)c2ccccc12)c1nccc2ccccc12
+51,20,O=C(NCCc1nc(-c2cnccn2)no1)c1ccccc1F
+52,0,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+52,1,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+52,2,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+52,3,O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+52,4,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+52,5,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,6,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+52,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+52,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+52,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
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+52,20,O=C(NCCS(=O)(=O)c1cccc(F)c1)NC1CCCCC1
+53,0,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+53,1,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
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+54,20,CCC(C)CCN
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+57,2,COC(=O)CCNC(N)=NCC1CCCO1
+57,3,COC(=O)CCNC(N)=NCC1CCCO1
+57,4,COC(=O)CCNC(N)=NO
+57,5,COC(=O)CCNC(N)=NO
+57,6,COC(=O)CCNC(N)=NO
+57,7,COC(=O)CCNC(N)=NO
+57,8,COC(=O)CCNC(N)=NO
+57,9,COC(=O)CCNC(N)=NO
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NO
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+58,13,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OC)c(OC)c3)CC2)n1
+58,14,CCC(CC)Cn1c(CN2CCN(c3cccc(C(=O)O)n3)CC2)cc2cc(Cl)ccc21
+58,15,CCC(CC)CN1CCN(Cc2cccc(OCCOc3ccc(Cl)cc3Cl)n2)CC1
+58,16,CCC(CC)CN1CCN(Cc2cccc(OCCCN3CCOCC3)n2)CC1
+58,17,CCC(CC)CN1CCN(Cc2cccc(OCCCN3CCOCC3)n2)CC1
+58,18,CCC(CC)CN1CCN(Cc2cccc(OCCCN3CCOCC3)n2)CC1
+58,19,CCC(CC)CN1CCN(Cc2ccc3c(Nc4cccc(OCc5cccc(F)c5)c4)ccnc3n2)CC1
+58,20,CCC(CCCN1CCN(c2cccc(C#N)n2)CC1)NC(=O)c1cc(O)nc2ccccc12
+59,0,CN(C)CCN1C(=O)C2(CCCN2C(=O)Nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2)c2ccccc21
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+59,3,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCCC3)c(N)c2)c(=O)c1=O
+59,4,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCCC3)c(N)c2)c(=O)c1=O
+59,5,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCCC3)c(N)c2)c(=O)c1=O
+59,6,CC(C)Nc1c(Nc2ccc(C(=O)N3CCCC3)c(NCCN3CCOCC3)c2)c(=O)c1=O
+59,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,12,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(Cl)ccc21
+59,13,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(Cl)ccc21
+59,14,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cccnc21
+59,15,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cccnc21
+59,16,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cccnc21
+59,17,COC(=O)Cn1nc(NCc2nc3ccccc3s2)c2ccc(C)nc21
+59,18,COC(=O)Cn1nc(NCc2nc3ccccc3s2)c2cccnc21
+59,19,COC(=O)Cn1nc(NCc2nc3ccccc3s2)c2cccnc21
+59,20,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3cccnc3)ncnc21
+60,0,O=C(Nc1cccc2ccccc12)c1ccc(OC(F)(F)F)cc1
+60,1,O=C(Nc1cccc2ccccc12)c1ccc(OC(F)(F)F)cc1
+60,2,O=C(Nc1cccc2ccccc12)c1ccc(OC(F)(F)F)cc1
+60,3,O=C(Nc1cccc2ccccc12)C1(O)c2ccccc2-c2ccccc21
+60,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,12,COc1ccccc1NCP(=O)(O)O
+60,13,COc1ccccc1NCP(=O)(O)O
+60,14,COc1ccccc1NCP(=O)(O)O
+60,15,COc1ccccc1NCP(=O)(O)O
+60,16,COc1ccccc1NCP(=O)(O)O
+60,17,COc1ccccc1NCP(=O)(O)O
+60,18,COc1ccccc1NCP(=O)(O)O
+60,19,COc1ccccc1NCP(=O)(O)O
+60,20,COc1ccccc1NCP(=O)(O)O
+61,0,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+61,1,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+61,2,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+61,3,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+61,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,16,Cn1ccc(-c2ccc(Cl)cc2)c1
+61,17,Cn1ccc(-c2ccc(Cl)cc2)c1
+61,18,Cn1ccc(-c2ccc(Cl)cc2)c1
+61,19,Cn1ccc(-c2ccc(Cl)cc2)c1
+61,20,Cn1ccc(-c2ccc(Cl)cc2)c1
+62,0,O=C(Nc1ccccc1Cl)c1ccc(Br)o1
+62,1,O=C(Nc1ccccc1Cl)c1ccc(Br)o1
+62,2,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1Cl
+62,3,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1Cl
+62,4,O=C(O)c1ccccc1Br
+62,5,O=C(O)c1ccccc1Br
+62,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,16,O=C(OC1CSSC1)c1ccncc1
+62,17,O=C(OC1CSSC1)c1ccncc1
+62,18,O=C(OC1CSSC1)c1ccncc1
+62,19,O=C(OC1CSSC1)c1cccnc1
+62,20,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
+63,0,CC(CNC(=O)NC(C)(C)C)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
+63,1,CC1CCC2(C(C)CNC(=O)NC(C)(C)C)C3C(O)CCC4(C)CCCCC34CCC12C
+63,2,CC1CC2CC3C(O)(CCC(O)C3(C)C)CC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,3,CC1CC2CCC(O)CC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,4,CC1CC2CCC(O)CC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,5,CC1CC2CCC(O)CC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,6,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,7,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,8,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,9,CC1CC2CCCCC2(C(C)CNC(=O)NC(C)(C)C)C1C
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CCC(NCC(N)C(C)C)C1CCCCC1
+63,12,CCC(NCC(N)C(C)C)c1cnccn1
+63,13,CCC(NCC(N)C(C)C)c1cnccn1
+63,14,CCC(NCC(N)C(C)C)c1cnccn1
+63,15,CCCN(CCC)C(=O)Nc1nn[nH]n1
+63,16,CCCN(CCC)C1(n2ncnn2)CCCCC1
+63,17,CCCN(CCC)C1(n2ncnn2)CCCCC1
+63,18,CCCN(CCC)c1nn[nH]n1
+63,19,CCCN(CCC)c1nn[nH]n1
+63,20,CCCN(CCC)c1nn[nH]n1
+64,0,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
+64,1,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
+64,2,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
+64,3,CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
+64,4,CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
+64,5,CN1CC(=O)N(Cc2cccc(C(=O)NC3CCCc4ccccc43)c2)CC1=O
+64,6,CN1CC(=O)N(CCc2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1=O
+64,7,CN1CC(=O)N(CCc2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1=O
+64,8,CN1CC(C)(C)N(CCCN2C(=O)c3ccccc3C2=O)C(=O)C1(C)C
+64,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+64,12,CN1CCN(CCc2cc3cccc(N4CCCC4)c3o2)CC1
+64,13,CN1CCN(CCc2cc3cccc(N4CCCC4)c3o2)CC1
+64,14,CN1CCN(CCc2cc3cccc(N4CCCC4)c3o2)CC1
+64,15,CN1CCN(CCc2cc3cccc(-n4cccc4)c3o2)CC1
+64,16,CN1CCN(CCc2cc3cccc(N)c3o2)CC1
+64,17,CN1CCN(CCc2cc3cccc(N)c3o2)CC1
+64,18,CN1CCN(CCc2cc3ccccc3o2)CC1=O
+64,19,CN1CCN(CCc2cc3ccccc3o2)CC1
+64,20,CN1CCN(CCc2cc3ccccc3o2)CC1
+65,0,CN(C)C=C[N+](=O)[O-]
+65,1,CN(C)C=C[N+](=O)[O-]
+65,2,CNC(=O)Nc1cc2oc3ccccc3c2cc1[N+](=O)[O-]
+65,3,CNC(=O)Nc1cc2c(cc1[N+](=O)[O-])CCO2
+65,4,CNC(=O)Nc1cc2c(cc1[N+](=O)[O-])CCO2
+65,5,CNC(=O)Nc1cc2c(cc1[N+](=O)[O-])CCO2
+65,6,CNC(=O)Nc1c([N+](=O)[O-])ccc2c1OCC2
+65,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1F
+65,12,CNC(=O)Nc1ccccc1F
+65,13,CNC(=O)Nc1ccccc1F
+65,14,CNC(=O)Nc1ccccc1F
+65,15,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+65,16,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+65,17,O=C(Nc1ccccn1)NC1CCCCCCC1
+65,18,O=C(NC1CCCCCCC1)N1CCCCCC1
+65,19,O=C(Nc1nn[nH]n1)c1ccccc1F
+65,20,O=C(Nc1nn[nH]n1)c1ccccc1F
+66,0,C[N+](C)(C)CCC(=O)NCc1ccccc1
+66,1,C[N+](C)(C)CCCC(=O)Nc1ccc2c(c1)OCO2
+66,2,C[N+](C)(C)CCCC(=O)Nc1ccccc1
+66,3,C[N+](C)(C)CCCCNC(=O)c1ccccc1
+66,4,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+66,5,O=C(C=Cc1ccccc1)C1SCCCS1
+66,6,O=C(C=Cc1ccccc1)C1SCCCS1
+66,7,O=C(C=Cc1ccccc1)C1SCCCS1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,O=C(C=Cc1ccccc1)C1SCCCS1
+66,13,O=c1nc(Cc2ccccc2)ss1
+66,14,O=c1nc(CCc2ccccc2)ss1
+66,15,O=c1nc(CCc2ccccc2)ss1
+66,16,O=c1nc(CCc2ccccc2)ss1
+66,17,O=c1nc(CCc2ccccc2)ss1
+66,18,O=c1nc(CCc2ccccc2)ss1
+66,19,O=c1nc(CCc2ccccc2)ss1
+66,20,O=c1nc(CCc2ccccc2)ss1
+67,0,O=C(Cc1ccccc1Cl)NCC1(O)CCN(Cc2ccccc2)CC1
+67,1,O=C(Cc1ccccc1Cl)NCC(O)(c1ccc(Cl)cc1)C1CCNCC1
+67,2,O=C(Cc1ccccc1Cl)NCC(O)(c1ccc(Cl)cc1)C1CCNCC1
+67,3,O=C(Cc1ccccc1Cl)NCC1CCN(C(=O)c2ccco2)CC1
+67,4,O=C(Cc1ccccc1Cl)NCC1CCN(C(=O)c2ccco2)CC1
+67,5,O=C(Cc1ccccc1Cl)NCC1CCN(C(=O)c2ccco2)CC1
+67,6,O=C(Cc1ccccc1Cl)NCC1CCN(C(=O)c2ccco2)CC1
+67,7,O=C(NCCc1ccccc1Cl)C1CCN(C(=O)c2ccco2)CC1
+67,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,9,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,13,O=C(NCCCc1c[nH]cn1)c1ccc(Br)o1
+67,14,O=C(NCCCc1c[nH]cn1)c1ccco1
+67,15,O=C(NCCCc1c[nH]cn1)c1ccco1
+67,16,O=C(NCCCc1c[nH]cn1)c1ccco1
+67,17,O=C(NCCCc1c[nH]cn1)c1ccco1
+67,18,O=C(NCCCc1c[nH]cn1)c1ccco1
+67,19,O=C(NCCCc1c[nH]cn1)c1ccco1
+67,20,O=C(NCCCc1c[nH]cn1)c1ccco1
+68,0,CC(C)(C)C(=O)Nc1ccc(O)c(C(=O)N2CCc3ccccc3C2)c1
+68,1,CC(C)(C)C(=O)Nc1ccc(O)c(C(=O)N2CCc3ccccc3C2)c1
+68,2,CC(C)(C)C(=O)Nc1ccc(O)c(C(=O)N2CCc3ccccc3C2)c1
+68,3,CC(C)(C)C(=O)NC1CCc2cc(O)c(O)cc2C1
+68,4,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C1(C)C
+68,5,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C1(C)C
+68,6,CC(C)(C)C(=O)NC1Cc2ccc(F)cc2CC1C(=O)O
+68,7,CC(C)(C)C(=O)NC1Cc2ccc(F)cc2CC1C(=O)O
+68,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,16,CC(C)(C)NC(=O)c1nc(-c2ccc(F)cc2)no1
+68,17,CC(C)(C)NC(=O)c1nc(-c2ccc(F)cc2)no1
+68,18,CC(C)(C)NC(=O)c1nc(-c2ccncc2)no1
+68,19,CC(C)(C)NC(=O)c1nc(-c2ccncc2)no1
+68,20,CC(C)(C)NC(=O)c1nc(-c2ccccn2)no1
+69,0,CC(C)=CC(=O)c1ccccc1C(=O)O
+69,1,CC(C)=CC(=O)c1ccccc1C(=O)O
+69,2,CC(C)=CC(=O)c1ccccc1C(=O)O
+69,3,CC(C)=CC(=O)c1ccccc1C(=O)O
+69,4,CC(C)=CC(=O)c1ccccc1-c1ccccc1
+69,5,CC(C)=CCc1ccccc1C(=O)O
+69,6,CCOC(=O)C1=C(C)Oc2ccccc2C1c1ccccc1
+69,7,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+69,8,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+69,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+69,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+69,13,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+69,14,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+69,15,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+69,16,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+69,17,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+69,18,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+69,19,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+69,20,CCOC(=O)c1cc(Cc2ccccc2)nc2ccccc12
+70,0,COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1OCCN(C)C
+70,1,COc1ccc(O)c(C(=O)C=Cc2ccccc2N(C)C)c1
+70,2,COc1ccc(OC)c(C(=O)C=Cc2ccccc2N(C)C)c1
+70,3,COc1ccc(OC)c(C(=O)C=Cc2ccccc2N(C)C)c1
+70,4,COc1ccc(OC)c(C(=O)C=CC(=O)Nc2ccccc2N(C)C)c1
+70,5,COc1ccc(OC)c(C=CC(=O)C(=CNc2ccccc2)C(=O)c2ccccc2)c1
+70,6,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+70,7,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+70,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,11,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,15,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,16,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,17,COc1ccc(OCCC(=O)Nc2nncs2)cc1
+70,18,COc1ccc(OCCC(=O)Nc2nncs2)cc1
+70,19,COc1ccc(OCCC(=O)Nc2nncs2)cc1
+70,20,COc1ccc(OCCC(=O)Nc2nncs2)cc1
+71,0,COc1cccc(NC(=O)Nc2ccc(C(=O)N(C)Cc3ccc(OC)c(OC)c3)cc2)c1
+71,1,COc1cccc(NC(=O)Nc2ccc(C(=O)N(C)Cc3ccc4ccccc4c3)cc2)c1
+71,2,COc1ccccc1NC(=O)Nc1ccc(C(=O)N(C)Cc2ccc3ccccc3c2)cc1
+71,3,COc1ccccc1NC(=O)Nc1ccc(C(=O)N(C)Cc2ccc3ccccc3c2)cc1
+71,4,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC(C)(C)C(=O)O)ccc3n2)cc1
+71,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC(C)(C)C)ccc3n2)cc1
+71,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,13,COc1ccccc1NC(=O)Nc1ccc(-c2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc12
+71,14,COc1ccccc1NC(=O)Nc1ccc(-c2cnn(C)c2)c2nc(C)ncc12
+71,15,COc1ccccc1NC(=O)Nc1ccc(-c2cnn(C)c2)c2ncncc12
+71,16,COc1ccccc1NC(=O)Nc1ccc(-c2cnn(C)c2)c2nonc12
+71,17,COc1ccccc1NC(=O)Nc1ccc(-c2cnn(C)c2)c2nonc12
+71,18,COc1ccccc1NC(=O)Nc1ccc(-c2cnn(C)c2)c2nonc12
+71,19,COCCN1CCC(NC(=O)c2nc(O)c3ccccc3n2)CC1
+71,20,COCCN1CCC(NC(=O)c2nc(O)c3ccccc3n2)CC1
+72,0,COc1cccc(-c2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2)c1
+72,1,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+72,2,COc1cccc(-c2ccc(NC(=O)c3cccs3)cc2)c1
+72,3,COc1cccc(-c2csc(NC(=O)c3ccccc3)c2C(N)=O)c1
+72,4,COc1cccc(-c2csc(NC(=O)c3ccccc3)c2)c1
+72,5,COc1cccc(-c2csc(NC(=O)c3ccccc3)c2)c1
+72,6,COc1cccc(-c2csc(NC(=O)c3ccccc3)c2)c1
+72,7,COc1cccc(-c2csc(C(=O)O)c2)c1
+72,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,13,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,14,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,15,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,16,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,17,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,18,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,19,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,20,c1ccc(-c2csc(-c3cccs3)n2)cc1
+73,0,CC(C)CNC(=O)C1C(C)(C)C1(C)C
+73,1,CC(C)CNC(=O)C1C=Cc2cccc(Cl)c2S1
+73,2,CC(C)CNC(=O)C1C=Cc2cccc(Cl)c2S1
+73,3,CC(C)CNC(=O)C12C=COC1=Cc1ccccc1S2
+73,4,CC(C)CNC(=O)C1C=Cc2cccnc2S1
+73,5,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+73,6,CC(C)CNC(=O)C1C=Cc2ncccc2S1
+73,7,CC(C)CNC(=O)C1C(C)(C)C1(C)C
+73,8,CC(C)Cn1nnc(C(=O)N(C)C)n1
+73,9,CCN(CC)Cc1nccnc1OC(C)C
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,13,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,14,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,15,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,16,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,17,CCCCn1nnc(-c2cncc(F)c2)n1
+73,18,CCCCn1nnc(-c2cncc(F)c2)n1
+73,19,CCCCn1nnc(-c2cncc(F)c2)n1
+73,20,CCCCn1nnc(-c2cncc(F)c2)n1
+74,0,Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(C)(C)C)cc1
+74,1,Cc1nn(C)c(C)c1COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
+74,2,Cc1nn(C)c(C)c1COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
+74,3,CCS(=O)(=O)Nc1ccc(Cl)c(C(=O)OCc2ccc(Cl)cc2)c1
+74,4,CCS(=O)(=O)Nc1ccc(Cl)c(C(=O)OCc2ccc(Cl)cc2)c1
+74,5,CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1
+74,6,CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1
+74,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1
+74,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,15,CCS(=O)(=O)NCc1cccc(Cl)c1Cl
+74,16,CCS(=O)(=O)NCc1cccc(Cl)c1Cl
+74,17,CCS(=O)(=O)NCc1cccc(Cl)c1Cl
+74,18,CCS(=O)(=O)NCc1ccc(Cl)nc1
+74,19,CCS(=O)(=O)NCc1ccc(Cl)nc1
+74,20,CCS(=O)(=O)NCc1ccc(Cl)nc1
+75,0,O=C(c1ccoc1)N1CCC2(CC1)CC(=O)N(c1ccc(Br)cc1)C2
+75,1,O=C(c1ccoc1)N1CCC2(CC1)CC(=O)N(c1ccc(Br)cc1)C2
+75,2,O=C(c1ccoc1)N1CCC2CN(c3ccc(Br)cc3C(F)(F)F)CCC21
+75,3,O=C(c1ccoc1)N1CCC2CN(c3ccc(Br)cc3C(F)(F)F)CCC21
+75,4,O=C(c1ccoc1)N1CCC2C(CO)N(Cc3ccc(Br)cc3)CCC21
+75,5,O=C(c1cc(=O)c2ccc(Cl)cc2[nH]1)N1C2CCC1CC(Oc1cccc(Cl)c1)C2
+75,6,O=C(c1cc(=O)c2ccc(Cl)cc2[nH]1)N1CCC(Oc2cccc(Cl)c2)CC1
+75,7,O=C(c1cc(=O)c2ccc(Cl)cc2[nH]1)N1C2CCC1CC(OCc1ccccc1)C2
+75,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+75,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,13,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,14,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,15,COC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)CCC2O
+75,16,COC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)CCC2O
+75,17,COC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)CCC2O
+75,18,COC1CCOC2(CCCN(Cc3ccc4ccccc4n3)C2)C1
+75,19,COC1CCOC2(CCCN(Cc3ccc4ccccc4n3)C2)C1
+75,20,COC1CCOC2(CCCN(Cc3ccc4ccccc4n3)C2)C1
+76,0,COc1ccc2c(c1)NC(=O)C2=Cc1ccc(C(=O)O)cc1
+76,1,COc1cc2c(cc1S(=O)(=O)N1CCc3cc(C(=O)O)ccc31)C(C)(C)CC2
+76,2,COc1cc2c(cc1S(=O)(=O)N1CCc3cc(C(=O)O)ccc31)C(C)(C)CC2
+76,3,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C(=O)O)cc2)C2OCCC21
+76,4,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C(=O)O)cc2)C2OCCC21
+76,5,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C(=O)O)cc2)C2OCCC21
+76,6,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C(=O)O)cc2)C2OCCC21
+76,7,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C2OC(=O)CC21
+76,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,13,COc1ccccc1S(=O)(=O)N1CCCC1c1ccc(C)cc1
+76,14,COc1ccccc1S(=O)(=O)N1CCCC1c1ccc(C)cc1
+76,15,COc1ccccc1Sc1ccc(C(=O)C2CCCC2)c(O)c1
+76,16,CC1NC(C(=O)O)Cc2ccc(-c3ccc(F)cc3)cc21
+76,17,CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
+76,18,CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
+76,19,CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
+76,20,CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
+77,0,COc1c(C=NNC(=O)C(N)Cc2ccc(O)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,1,COc1c(C=NNC(=O)C(N)Cc2ccc(O)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,2,COc1c(C=NNC(=O)C(N)Cc2ccc(O)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,3,COc1c(C=NNC(=O)C(N)Cc2ccc(O)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,4,COc1c(C=NNC(=O)C(N)Cc2ccc(O)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,5,COc1c(C=NNC(=O)C(N)Cc2ccc(O)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,6,COc1ccccc1NC(=S)NN=Cc1ccc(C(=O)O)cc1
+77,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,13,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+77,14,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+77,15,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+77,16,COc1ccccc1NC(=S)NCCCSc1ccccc1
+77,17,COc1ccccc1NC(=S)NCCCSc1ccccc1
+77,18,COc1ccccc1NC(=S)NCCc1cccs1
+77,19,COc1ccccc1NC(=S)NCCc1cccs1
+77,20,COc1ccccc1NC(=S)NCCc1cccs1
+78,0,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccc(O)cc3)CC2)c1
+78,1,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccc(O)cc3)CC2)c1
+78,2,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(C(=O)N2CCC(Cc3ccc(O)cc3)CC2)c1
+78,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
+78,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
+78,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
+78,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
+78,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
+78,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccc(Cl)cc2)c1
+78,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+78,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+78,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+78,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cc(Cl)ccc2Cl)C1
+78,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSCc2cccc(Cl)c2)C1
+78,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSCc2ccccc2Cl)C1
+78,16,O=C(NCCc1cccc(OC(F)(F)F)c1)C1CC(=O)N(c2nc(-c3ccccc3)cs2)C1
+78,17,O=C(NCCc1cccc(OC(F)(F)F)c1)C1CC(=O)N(c2nc(-c3ccccc3)cs2)C1
+78,18,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2nn3cc(-c4cccc(Cl)c4)nc3s2)C1
+78,19,O=C(NCCc1nc(-c2ccccc2F)cs1)C1CC(=O)N(c2ccc(Cl)cc2)C1
+78,20,O=C1CC(C(=O)NCCc2sc(-c3ccccc3F)nc2-c2ccccc2)CN1
+79,0,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(O)c1ccc([N+](=O)[O-])cc1
+79,1,O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c2ccccc21)N(c1ccccc1)c1ccccc1
+79,2,O=C(Cn1c(=O)[nH]c2ccc(Cl)cc21)N(c1ccccc1)c1ccccc1
+79,3,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccc(O)c(O)c1
+79,4,O=c1[nH]c2ccccc2n1CC(O)c1ccc([N+](=O)[O-])cc1
+79,5,O=c1[nH]c2ccccc2n1CC(O)c1ccc(Cl)cc1
+79,6,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+79,7,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+79,8,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+79,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+79,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,13,O=C1NCCN1CC1(c2ccccc2)CC1
+79,14,O=C1NCCN1CC(c1ccccc1)c1ccccc1
+79,15,O=C1NCCN1CC(c1ccccc1)c1ccccc1
+79,16,O=C1NCCN1CC(c1ccccc1)c1ccccc1
+79,17,O=C1NCCN1CC(c1ccccc1)c1ccccc1
+79,18,O=C1NCCN1CC(F)(F)F
+79,19,O=C1NCCN1CC(F)(F)F
+79,20,O=C1NCCN1CC(F)(F)F
+80,0,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC)c(OC)c2)cc1
+80,1,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC)c(OC)c2)cc1
+80,2,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC)c(OC)c2)cc1
+80,3,COc1ccc(S(=O)(=O)N(C(C)C)C(C)c2ccc(O)cc2)cc1
+80,4,COc1ccc(S(=O)(=O)N2CCc3cc(OC)ccc32)cc1
+80,5,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(O)cc3)C2)cc1
+80,6,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+80,7,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+80,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+80,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+80,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+80,11,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+80,12,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+80,13,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+80,14,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+80,15,COc1ccc(OC2(C(=O)O)CCCC2)cc1
+80,16,COc1ccc(OC2(C(=O)O)CCCC2)cc1
+80,17,COc1ccc(OC(c2ccccn2)P(=O)(O)O)cc1
+80,18,COc1ccc(OC(c2ccccn2)P(=O)(O)O)cc1
+80,19,COc1ccc(OC(c2ccccn2)P(=O)(O)O)cc1
+80,20,COc1ccc(OC(c2ccccn2)P(=O)(O)O)cc1
+81,0,N=C(c1ccc(O)c(O)c1)N1CC(C(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(O)C2O)C(=O)O)C1
+81,1,N=C(c1ccc(O)c(O)c1)N1CC(CC(=O)OC(COc2ccc(F)c(F)c2)COP(=O)(O)O)C1
+81,2,N=C(c1ccc(O)c(O)c1)N1CC(CC(=O)OC(COc2ccc(F)c(F)c2)COP(=O)(O)O)C1
+81,3,N=C(N)c1ccc(C(=O)OC2C(O)C(CO)OC(Oc3ccc(C(F)(F)F)cc3C(=O)O)C2O)cc1
+81,4,N=C(N)c1ccc(C(=O)OC2C(O)C(CO)OC(Oc3ccc(C(F)(F)F)c(F)c3)C2O)cc1
+81,5,N=C(N)c1ccc(C(=O)OC2C(CO)OC(Oc3ccc(O)c(C(C(=O)O)C(=O)O)c3)C(O)C2O)cc1
+81,6,N=C(N)c1ccc(C(=O)OC2C(CO)OC(OCC(O)COP(=O)(O)O)C(O)C2O)cc1
+81,7,N=C(N)c1ccc(C2=C(C(O)c3cc4ccccc4cc3Oc3ccc(F)cc3)Cc3cc(O)c(O)cc32)cc1
+81,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3ccccc32)cc1
+81,12,CS(=O)(=O)CC1SCc2nc(O)nc(OCC3OC(O)(CO)CC(O)C3O)c21
+81,13,CS(=O)(=O)CC1SCc2nc(O)nc(OCC3OC(O)(CO)CC(O)C3O)c21
+81,14,CS(=O)(=O)CC1SCc2nc(O)nc(OCC3OC(O)(CO)CC(O)C3O)c21
+81,15,CS(=O)(=O)CC1SCc2nc(O)nc(OCC3OC(O)(CO)CC(O)C3O)c21
+81,16,CS(=O)(=O)CC1SCc2nc(O)nc(OCC3CCCCO3)c21
+81,17,CSC(C#Cc1cnc(O)nc1O)=C1CC[N+](C)(C)C1O
+81,18,CSC(C#Cc1cnc(O)nc1O)=C1CC[N+](C)(C)C1O
+81,19,CSC(C#Cc1cnc(O)nc1O)=C1CC[N+](C)(C)C1O
+81,20,CSC(C#CC#Cc1cnc(OC(C)C)nc1)C1CCCCO1
+82,0,CC(C)C(NC(=O)c1ccc2nc(N3CCC(c4ccccc4)CC3)sc2c1)c1ccc(C(=O)O)cc1
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+82,4,CC(C)C(NC(=O)c1ccc2nc(N3CCC(c4ccccc4)CC3)sc2c1)c1cccc(C(F)(F)F)c1
+82,5,CC(C)C(NC(=O)c1ccc2nc(N3CCC(c4ccccc4)CC3)sc2c1)c1cccc(C(F)(F)F)c1
+82,6,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+82,7,CCC(C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1)n1nccn1
+82,8,CCC(C(=O)Nc1cccc(-c2cccc(-c3ncn(C)n3)c2)c1)n1cccn1
+82,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,11,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+82,12,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1cscn1
+82,13,CCC(Cn1c(-c2cccc(-c3cscn3)c2)n[nH]c1=S)N(C)C
+82,14,CCC(Cn1c(-c2cccc(-c3cscn3)c2)n[nH]c1=S)N(C)C
+82,15,CCC(Cn1c(-c2cccc(-c3cscn3)c2)n[nH]c1=S)N(C)C
+82,16,CCC(Cn1c(-c2cccc(-c3cscn3)c2)n[nH]c1=S)N(C)C
+82,17,CCC(Cn1c(-c2ccccc2C)n[nH]c1=S)NC(=O)c1cscn1
+82,18,CCC(Cn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S)c1ccccc1
+82,19,CCC(Cn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S)c1ccccc1
+82,20,CCC(Cn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S)c1ccccc1
+83,0,Cn1cnc2c(NCc3ccccc3)nc(N3CCCC3C(=O)NCc3ccccc3)nc21
+83,1,Cn1cnc2c(NCc3ccccc3)nc(NC3CCN(C(=O)CC(C)(C)C)C3)nc21
+83,2,Cn1cnc2c(NCc3ccccc3)nc(NCC(N)Cc3ccccc3)nc21
+83,3,Cn1c(C(=O)NC2CCN(Cc3ccccc3)C2)cc2cc(-c3cncnc3)ccc21
+83,4,Cn1c(CN2CCN(CC(N)=O)C2=O)cc2cc(C(=N)N)ccc21
+83,5,Cn1c(CN2CCN(CC(N)=O)C2=O)cc2cc(C(=N)N)ccc21
+83,6,Cn1c(CN2CCN(CC(F)(F)F)C2=O)cc2cc(C(N)=O)ccc21
+83,7,Cn1c(CN2CCN(CC(F)(F)F)C2=O)cc2ccc(C(N)=O)cc21
+83,8,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCn1cncn1)CC2
+83,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+83,12,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+83,13,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+83,14,O=c1cc(N2CCOCC2)ncn1CCCN1CCCC1
+83,15,O=c1c(NCCCN2CCOCC2)nc2ccccc2n1Cc1ccccc1
+83,16,O=c1[nH]c2ccccc2nc1NCCCN1CCOCC1
+83,17,c1ccc2c(NCCCn3ccnc3)nc(N3CCOCC3)nc2c1
+83,18,c1ccc2c(NCCCn3ccnc3)nc(N3CCOCC3)nc2c1
+83,19,c1ccc2c(NCCCn3ccnc3)ncnc2c1
+83,20,c1ccc2c(NCCCn3ccnc3)ncnc2c1
+84,0,O=C(COc1ccc(F)cc1)Nc1ccc2oc3ccccc3c2c1
+84,1,O=C(COc1ccc(F)cc1)Nc1ccc2oc3ccccc3c2c1
+84,2,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)COC2=O
+84,3,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)COC2=O
+84,4,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)COC2=O
+84,5,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)COC2=O
+84,6,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+84,7,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+84,8,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+84,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+84,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,12,O=C(COc1ccc(F)cc1)NC1CCCCC1
+84,13,O=C(COc1ccc(F)cc1)NC1CCCCC1
+84,14,O=C(COc1ccc(F)cc1)NC1CCCCC1
+84,15,O=C(COc1ccc(F)cc1)Nc1cccnc1
+84,16,O=C(COc1ccc(F)cc1)Nc1cccnc1
+84,17,O=C(COc1ccc(F)cc1)Nc1cccnc1
+84,18,O=C(COc1ccc(F)cc1)Nc1cccnc1
+84,19,O=C(COc1cccnc1)Nc1ccc2c(c1)OCO2
+84,20,O=C(OCc1cccnc1)c1cccc2c1OCO2
+85,0,CN(C)CCNc1ncc2c(n1)CC(=O)c1ccccc1-2
+85,1,CN(C)CCNc1ncc2c(n1)CC(=O)c1ccccc1-2
+85,2,CNC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
+85,3,CNC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
+85,4,CNC(=O)c1ccc(NC(=O)c2ccco2)cc1
+85,5,CNC(=O)c1ccc(NC(=O)c2ccco2)cc1
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+85,7,CNC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
+85,8,CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cn1
+85,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,13,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,14,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,15,CNC(=O)c1ccc(OCc2cccnc2)cn1
+85,16,CNC(=O)c1ccc(Oc2cccnc2)cn1
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+85,19,CNC(=O)Cc1ccccn1
+85,20,CNC(=O)Cc1ccccn1
+86,0,CC1CCC(C(=O)Nc2ccc(N(C)C)cc2)C(C(C)(C)C(=O)NCC2CCCO2)C1
+86,1,CC1CCC(C(=O)Nc2ccc(N3CCC(c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1
+86,2,CCOc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(=O)c2ccccc2)c1
+86,3,CCOc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(C)=O)c1
+86,4,CCOc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(C)=O)c1
+86,5,CCOc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(C)=O)c1
+86,6,CCOc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(C)=O)c1
+86,7,CCOc1ccc2c(c1)C(=O)C(=Cc1cccc(NCC(C)C)c1)c1ccccc1O2
+86,8,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+86,9,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+86,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+86,11,CCOc1ccc2c(c1)CCC(CNC(=O)c1ccccc1OC)CO2
+86,12,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1ccco1)CO2
+86,13,CCOc1nc(N2CCCC(COc3ccccc3C)C2)cnc1C
+86,14,CCOc1nc(N2CCCC(COc3ccccc3C)C2)cnc1C
+86,15,CCOC1C2C=CC(C2)C1C(=O)NCc1ccccc1OC
+86,16,CCOC1CCCC1C(=O)NCc1ccccc1OC
+86,17,CCOC1CCCC1c1nc(-c2ccccc2OC)no1
+86,18,CCOC1CCCC1c1nc(-c2ccccc2OC)no1
+86,19,CCOC1CCCC1c1nc(-c2ccccc2OC)no1
+86,20,CCOC1CCCC1c1nc(-c2ccccc2)no1
+87,0,COc1ccc(CC(C(C)=O)(C(=O)O)C(C)c2ccc(Cl)cc2)cc1
+87,1,COc1ccc(CC(C(C)=O)(C(=O)O)C(C)c2ccc(Cl)cc2)cc1
+87,2,COc1ccc(CC(C(C)=O)(C(=O)O)C(C)c2ccc(Cl)cc2)cc1
+87,3,COc1ccc(CC(C(C)=O)C(=O)O)cc1-c1ccc(Cl)c(Cl)c1
+87,4,COc1ccc(CC(C(C)=O)C(=O)O)cc1Cl
+87,5,COc1ccc(CC(C(C)=O)C(=O)O)cc1Cl
+87,6,COc1ccc(CC(C(C)=O)C(=O)O)cc1Cl
+87,7,COc1ccc(CC(C(C)=O)C(=O)O)cc1Cl
+87,8,COc1ccc(CC(C(C)=O)C(=O)O)cc1Cl
+87,9,COc1ccc(CC(C(C)=O)C(=O)O)cc1Cl
+87,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+87,11,COc1cccc(CC(C#N)C(C)(C)C)c1
+87,12,COc1cccc(CC(C#N)C(C)(C)C)c1
+87,13,COc1cccc(CC(C#N)C(C)(C)C)c1
+87,14,COc1cccc(CC(C#N)c2ccccn2)c1
+87,15,COc1cccc(CC(C#N)c2ccccn2)c1
+87,16,COc1cccc(CC(C#N)c2ccccn2)c1
+87,17,COc1cccc(CC(C#N)c2ccccn2)c1
+87,18,COc1cccc(CC(C#N)c2ccccn2)c1
+87,19,COc1cccc(CC(C#N)c2ccccn2)c1
+87,20,COc1cccc(CCC(C)(C)C)c1
+88,0,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,1,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,2,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,3,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,4,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,5,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,6,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,7,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,8,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,9,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,10,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,11,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,12,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,13,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+88,14,CCN(CC)CCCNCC(O)c1ccccc1
+88,15,CCNCCCNCC(O)c1ccccc1
+88,16,CCNCCCNCC(O)c1ccccc1
+88,17,CCNCCCOCCc1ccccc1
+88,18,CCNCCCOCCc1ccccc1
+88,19,CCNCCCOCCc1ccccc1
+88,20,CCNCCCOCCc1ccccc1
+89,0,CC(=O)c1cccc(N(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
+89,1,CC(=O)c1cccc(N(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
+89,2,CC(=O)c1cccc(N(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
+89,3,CC(=O)c1cccc(N(C(=O)c2cc(Cl)ccc2Cl)C(C(=O)NC2CCCC2)c2cccs2)c1
+89,4,CC(=O)c1cccc(N(C(=O)c2cc(Cl)ccc2Cl)C2c3ccccc3CC2N(C)C)c1
+89,5,CC(=O)c1cccc(N(C(=O)c2cc(Cl)ccc2Cl)C2c3ccccc3CC2N(C)C)c1
+89,6,CC(=O)c1cccc(N(C(=O)c2cc3c(=O)oc4ccccc4c3s2)C(C(=O)NC2CCCC2)c2ccccc2Cl)c1
+89,7,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(-c3ccccc3Cl)c2)c1
+89,8,CC(=O)c1cccc(NC(=O)c2ccc3nc4c(Cl)cccc4c(=O)n3c2)c1
+89,9,CC(=O)c1cccc(NC(=O)c2ccc3nc4c(Cl)cccc4c(=O)n3c2)c1
+89,10,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+89,11,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+89,12,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(C)c2)c1
+89,13,CC(=O)Nc1ccccc1-c1ccnc2c(C(=O)O)cnn12
+89,14,CC(=O)Nc1ccccc1-c1ccnc2c(C(=O)O)cnn12
+89,15,CC(=O)Nc1nc2c(s1)CCN(C(=O)c1c(F)cccc1Cl)CC2
+89,16,CC(=O)Nc1nc2c(s1)CCN(C(=O)c1c(F)cccc1Cl)CC2
+89,17,CC(=O)Nc1nc2c(s1)CCN(C(=O)c1c(F)cccc1Cl)CC2
+89,18,CC(=O)Nc1nc2c(s1)CCN(C(=O)Cc1ccccc1F)CC2
+89,19,CC(=O)Nc1nc2c(s1)CCN(C(=O)c1cnccn1)CC2
+89,20,CC(=O)Nc1nc(-c2n[nH]c(=S)n2-c2ccccc2F)cs1
+90,0,CC(=O)Nc1cc(C(=O)N2CC(C(=O)O)C2)ccc1F
+90,1,CCS(=O)(=O)c1cc(C(=O)N2CC(C(=O)N3CCOCC3)C2)ccc1-c1ccc(F)cc1
+90,2,CCS(=O)(=O)c1cc(C(=O)N2CC(C(=O)N3CCOCC3)C2)ccc1-c1ccc(F)cc1
+90,3,CCS(=O)(=O)c1cc(C(=O)N2CC(C(=O)N3CCOCC3)C2)ccc1-c1ccccc1
+90,4,CCS(=O)(=O)c1cc(C(=O)N2CC(C(=O)N3CCOCC3)C2)ccc1-c1ccccc1
+90,5,CCS(=O)(=O)c1cc(C(=O)N2CC(C(=O)N3CCOCC3)C2)ccc1F
+90,6,CCS(=O)(=O)c1cc(C(=O)N2CC(C(=O)N3CCOCC3)C2)ccc1F
+90,7,CCS(=O)(=O)C1C(=O)N2C(C(=O)O)=C(Cc3cccc(F)c3)CSC12
+90,8,CCS(=O)(=O)C1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
+90,9,CCS(=O)(=O)C1CN(C(=O)Cc2ccccc2F)C1
+90,10,CCS(=O)(=O)N1CC(C(=O)c2ccccc2F)C1
+90,11,CCS(=O)(=O)N1CC(C(=O)c2cnccn2)C1
+90,12,CCS(=O)(=O)N1CC(C(=O)c2cnccn2)C1
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+90,14,CCS(=O)(=O)N1CC(C(=O)c2cnccn2)C1
+90,15,CCS(=O)(=O)N1CC(C(=O)c2cnccn2)C1
+90,16,CCS(=O)(=O)N1CC(c2nccnc2C(=O)O)C1
+90,17,CCS(=O)(=O)N1CC(c2nccnc2C(=O)O)C1
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+90,19,CCS(=O)(=O)N1CCCCC(C(=O)c2cnccn2)C1
+90,20,CCS(=O)(=O)N1CCCCC(C(=O)c2cnccn2)C1
+91,0,Cc1cccc(C(=O)NC2CN(C(=O)C3CC3)CC2c2ccccc2)c1
+91,1,Cc1cccc(C(=O)NC2CN(CC(F)(F)F)CC2C2CC2)c1
+91,2,Cc1cccc(C(=O)NC2CN(CC(F)(F)F)CC2C2CC2)c1
+91,3,Cc1cccc(C(=O)NC2CN(CC(F)(F)F)CC2C2CC2)c1
+91,4,Cc1cccc(C(=O)NC2CN(CC(F)(F)F)CC2C2CC2)c1
+91,5,Cc1cccc(C(=O)NC2CCN(CC(F)(F)F)C2)c1
+91,6,Cc1cccc(C(=O)NC2CCN(CC(F)(F)F)C2)c1
+91,7,Cc1cccc(C(=O)NC2CCN(CC(F)(F)F)C2)c1
+91,8,Cc1cccc(C(=O)NC2CN(CC3CC3)C3CCCOC23)c1
+91,9,Cc1cccc(C(=O)NC2CCN(Cc3ccccn3)C2)c1
+91,10,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,11,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,12,Cc1cccc(NC(=S)NCCc2ccccn2)c1
+91,13,Cc1cccc(NC(=S)NCCc2ccccn2)c1
+91,14,Cc1cccc(NC(=S)NCCc2ccccn2)c1
+91,15,Cc1cccc(NC(=S)NCCc2ccccn2)c1
+91,16,Cc1cccc(NC(=S)NCCc2ccccn2)c1
+91,17,Cc1cccc(NC(=S)NCCc2ccccn2)c1
+91,18,Cc1cccc(NC(=S)NCCc2ccccn2)c1
+91,19,Cc1cccc(NC(=S)NCCc2ccccn2)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..eb328bda9c483a02dbc92cd4a010e906a805027b
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_3.csv
@@ -0,0 +1,2101 @@
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+45,14,CC1CCC(C(C)C)C(N2CCN(Cc3c(-c4ccccc4)nc4ccc(Cl)cn34)CC2)C1
+45,15,CC1CCCC2(C1)CC(C)C(CCN1CCN(Cc3nccn3C)CC1)OC21OC(C)(O)OOC1(C)O
+45,16,CC1CCCC2(C1)CC(C)C(Cc1nnnn1Cc1nccn1C)OC21OC(C)(O)OOC1(C)O
+45,17,CC1CCCC2(C1)CC(C)C(Cc1nnnn1Cc1nccn1C)OC21OC(C)(O)OOC1(C)O
+45,18,CCSc1nnc(Cc2cc(C(C)C)sc2NC(C)=O)n1CC
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+46,18,CC(C)CC(NC(=O)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCc1ccccc1
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+47,0,O=C(Cc1cccc(Cl)c1)Nc1ccc2cn[nH]c2n1
+47,1,O=C(Cc1cccc(Cl)c1)Nc1ccc2cn[nH]c2n1
+47,2,O=C(Cc1cccc(Cl)c1)Nc1ccc2cn[nH]c2n1
+47,3,O=C(Cc1cccc(Cl)c1)Nc1ccc2cn[nH]c2n1
+47,4,O=C(Cc1cccc(Cl)c1)Nc1ccc(C(F)(F)F)cn1
+47,5,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,6,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,7,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,8,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,9,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,12,O=S(=O)(Cc1cccc(F)c1)Cc1ccccn1
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+47,14,O=S(=O)(CCc1ccccc1)Nc1ccccn1
+47,15,O=S(=O)(CCc1ccccc1)Nc1ccccn1
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+47,17,CSCCC(C)CO
+47,18,CSCCC(C)CO
+47,19,CSCCC(C)CO
+47,20,CSCCC(C)CO
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+48,1,COC(=O)C=Cc1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)CC2=O
+48,2,COC(=O)C=Cc1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,3,COC(=O)C=Cc1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,4,COC(=O)C=Cc1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,5,COC(=O)C=Cc1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,6,COC(=O)C=CC(=O)c1ccc2occc2c1O
+48,7,COC(=O)C=CC(=O)c1cc2c(C)coc2cc1O
+48,8,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+48,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,14,COC(=O)CSCC(=O)c1cccc(O)c1
+48,15,CON=CCCC(=O)Oc1c(O)cc2oc(C)cc(=O)c2c1O
+48,16,CON=CCCC(=O)Oc1c(O)cc2oc(C)cc(=O)c2c1O
+48,17,CON=CCCC(=O)Oc1c(O)cc2oc(C)cc(=O)c2c1O
+48,18,CNC(=O)OCCCCc1c(O)cc(O)cc1O
+48,19,CNC(=O)OCCCCc1c(O)cc(O)cc1O
+48,20,CNC(=O)OCCCCc1c(O)cc(O)cc1O
+49,0,COc1ccccc1NC(=S)n1nc(C)cc1C
+49,1,COc1ccccc1NC(=S)n1nc(C)cc1C
+49,2,COc1ccccc1NC(=S)n1nc(C)cc1C
+49,3,COc1ccccc1-n1cnc(C(N)=O)n1
+49,4,COc1ccccc1-n1cnc(C(N)=O)n1
+49,5,COc1ccccc1-n1cnc(C(N)=O)n1
+49,6,COc1ccccc1-n1cnc(C(N)=O)n1
+49,7,COc1ccccc1NC(=S)n1nc(C)cc1C
+49,8,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+49,12,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+49,13,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+49,14,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+49,15,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,16,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,17,Oc1ccccc1NC(S)=NCc1ccc(Cl)cc1
+49,18,Oc1ccccc1NC(S)=NCc1ccc(Cl)cc1
+49,19,Oc1ccccc1N=C(S)NCc1ccc(Cl)cc1
+49,20,O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccccc1O
+50,0,O=C(CCCCCC(=O)Nc1ccc(Cl)cc1Cl)NO
+50,1,O=C(CCCCCC(=O)Nc1ccc(Cl)cc1Cl)NO
+50,2,O=C(CCCCCC(=O)Nc1ccc(Cl)cc1Cl)NO
+50,3,O=C(CCCCCC(=O)Nc1ccc(Cl)cc1Cl)NO
+50,4,O=C(CCCCCC(=O)Nc1ccc(Cl)cc1Cl)NO
+50,5,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,12,O=C(CCCCCCCP(=O)(O)O)NCc1ccccc1
+50,13,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+50,14,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+50,15,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+50,16,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+50,17,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+50,18,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+50,19,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+50,20,O=C(NCCCCCCCCP(=O)(O)O)c1ccccc1
+51,0,O=C(CNC(=O)c1ccc2ccc(-c3ccccc3F)nc2n1)Nc1ccc(Cl)c(Cl)c1
+51,1,O=C(CNC(=O)c1ccc2ccc(-c3cccc(F)c3)nc2n1)Nc1cccc(Br)c1
+51,2,O=C(CNC(=O)c1cccc(C(=O)Nc2cccc(F)c2)n1)NC1CCCc2ccccc21
+51,3,O=C(CNC(=O)c1cccc(C(=O)Nc2cccc(F)c2)n1)NC1CCCc2ccccc21
+51,4,O=C(O)c1cn(-c2nc(CCNC(=O)c3c(F)cccc3F)cs2)nc1Nc1cccc(F)c1
+51,5,O=C(O)c1cn(-c2nc(CCNC(=O)c3c(F)cccc3F)cs2)nc1Nc1cccc(F)c1
+51,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
+51,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(N2CCOCC2=O)c1
+51,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+51,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+51,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+51,11,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+51,12,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+51,13,CNC(=O)C1CCCCC1C(=O)NCCNc1ccnc2cc(Cl)ccc12
+51,14,CNC(=O)C1CCCCC1CNC(=O)c1cc2cc(F)ccc2[nH]1
+51,15,CNC(=O)C1CCCCC1CNC(=O)c1cc2cc(F)ccc2[nH]1
+51,16,CNC(=O)C1CCCCC1CNC(=O)c1cc2cc(F)ccc2[nH]1
+51,17,CNC(=O)C1CCCCC1CNC(=O)Cc1c[nH]c2ccc(F)cc12
+51,18,CNC(=O)C1CCCCC1CNC(=O)Cc1c[nH]c2ccc(F)cc12
+51,19,CNC(=O)C1CCCCC1CNC(=O)Cc1c[nH]c2ccc(F)cc12
+51,20,CN1CCC(CCNC(=O)C2CCCC2C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
+52,0,O=C(NCc1cccc(F)c1)N1CCC(Oc2ccc(F)cc2)(C(=O)O)CC1
+52,1,O=C(NCc1cccc(F)c1)N1CCC(Oc2ccc(F)cc2)(C(=O)O)CC1
+52,2,O=C(O)c1ccc(OC2CCN(C(=O)NCc3cccc(F)c3)CC2)cc1
+52,3,O=C(NCc1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
+52,4,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+52,5,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
+52,6,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+52,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+52,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,12,O=C(NCCS(=O)(=O)N1CCCCC1)Nc1ccc(C(F)(F)F)cc1
+52,13,O=C(NCCS(=O)(=O)N1CCCCC1)Nc1ccc(C(F)(F)F)cc1
+52,14,O=C(NCCS(=O)(=O)N1CCCCC1)Nc1ccc(C(F)(F)F)cc1
+52,15,O=C(NCCS(=O)(=O)N1CCCCC1)Nc1ccc(C(F)(F)F)cc1
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+52,17,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(c2ncc[nH]2)C1
+52,18,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(CO)C1
+52,19,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(CO)C1
+52,20,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(CO)C1
+53,0,CCCCCCC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
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+53,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
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+54,1,CCC(C)C(C)(N)C(=O)Nc1ccccc1
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+55,12,CCCCC(=O)NCCc1ccccc1C(C)=O
+55,13,CCCCC(=O)NCCc1ccccc1C(C)=O
+55,14,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,15,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,16,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,17,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,18,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,19,CCCCN(CCCC)C(=O)Cc1ccccc1OC
+55,20,CCOC(=O)CC(CCc1ccccc1)=NNC(=N)N
+56,0,CCOc1ccc(Cn2ncc3c(Nc4ccccc4C)nc(N4CCCC4C(N)=O)nc32)cc1
+56,1,CCOc1ccc(Cn2ncc3c(Nc4ccccc4C)nc(N4CCCC4CO)nc32)cc1
+56,2,CCOc1ccc(Cn2ncc3c(Nc4ccccc4C)nc(N4CCCC4CO)nc32)cc1
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+56,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3ccccc23)cc1
+56,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+56,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+56,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
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+56,16,CCNc1ccnc(N2CC(CO)C(CN3CCN(CC)CC3)C2)n1
+56,17,CCNc1ccnc(N2CC(CO)C(CN3CCN(CC)CC3)C2)n1
+56,18,CCNc1ccnc(N2CC(CO)C(CN3CCN(Cc4ccccc4)CC3)C2)n1
+56,19,CCN1CCCC1CNc1cc(C)nc2nc(Cc3ccccc3OC)nn12
+56,20,CCN1CCCC1CNc1cc(C)nc2nc(Cc3ccccc3OC)nn12
+57,0,COCCCNC(=O)NC(CO)c1ccccc1
+57,1,COCCCNC(=O)NC(CO)c1ccccc1
+57,2,COCCCNC(=O)NC(CO)c1ccccc1
+57,3,COCCCNC(=O)NCC(O)c1ccccc1
+57,4,COCCCNC(=O)NCC(O)c1ccccc1
+57,5,COCCCNC(=O)NCC(O)c1ccccc1
+57,6,COCCCNC(=O)NCC(O)c1ccccc1
+57,7,COCCCNC(=O)NCC(O)c1ccccc1
+57,8,COC(=O)CCNC(N)=NO
+57,9,COC(=O)CCNC(N)=NO
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NO
+57,12,COC(=O)CCNC(N)=NO
+57,13,COC(=O)CCNC(N)=NO
+57,14,COC(=O)CNCC(O)COCc1ccccc1
+57,15,COC(=O)CNCC(O)COCc1ccccc1
+57,16,COC(=O)CNCC(O)COCc1ccccc1
+57,17,COC(=O)CNCC(O)COCc1ccccc1
+57,18,COC(=O)CNCCOCCO
+57,19,COC(=O)CNCCOCCO
+57,20,COC(=O)CNCCOCCO
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+58,1,CCC(CC)C(=O)Nc1ccc2nc(-c3ccc(Cn4cnc5ccc(Cl)cc54)o3)[nH]c2c1
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+58,3,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+58,4,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+58,5,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+58,6,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCC(=O)O)c(Cl)c3)CC2)n1
+58,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+58,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
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+58,11,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+58,12,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+58,13,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+58,14,CCC(CC)c1nccn1CCNC(=O)c1cccc(OCCN(C)C)c1
+58,15,CCC(CC)c1nccn1CCNC(=O)c1cccc(OCCN(C)C)c1
+58,16,CCCCCCCCCCCCCCCCCCCCN1CCN(CCOc2ccc(Cn3c(C(CC)CC)nc4ccccc43)cc2)CC1
+58,17,CCCCCCCCCCCCCCCCCCCCN1CCN(CCOc2ccc(Cn3c(C(CC)CC)nc4cccnc43)cc2)CC1
+58,18,CCCCCCCCCCCCCCCCCCCCN1CCN(CCOc2ccc(Cn3c(C(CC)CC)nc4cccnc43)cc2)CC1
+58,19,CCC(CC)n1c(CN2CCN(CCOc3ccc(CC(=O)O)cc3)CC2)nc2cc(Cl)c(Cl)cc21
+58,20,COc1ccc(CNCCCCCCNCCSSCCNCCCNCCSc2nc(C)cc(C)n2)cc1
+59,0,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1
+59,1,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1
+59,2,COC(=O)Cn1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2cc(Cl)ccc21
+59,3,COC(=O)Cn1nc(C(=O)Nc2nc3ccccc3s2)c2cc(N3CCOCC3)ccc21
+59,4,COC(=O)Cn1nc(Cn2nc(-c3ccccc3)oc2=O)c2cc(N3CCOCC3)ccc21
+59,5,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+59,6,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+59,7,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+59,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+59,12,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1
+59,13,CC(NCCNc1nc2ccccc2s1)c1nc(C(=O)Nc2nc3ccccc3s2)cs1
+59,14,CN(C)CCNc1c(NCc2ccc(NC(=O)c3cccnc3)cc2)c(=O)c1=O
+59,15,CN(C)CCNc1c(NCc2ccc(NC(=O)c3cccnc3)cc2)c(=O)c1=O
+59,16,CN(C)CCNc1c(NCc2ccc(CN3CCOCC3)cc2)c(=O)c1=O
+59,17,CN(C)CCNc1c(NCc2ccc(CN3CCOCC3)cc2)c(=O)c1=O
+59,18,CN(C)CCNc1c(NCCN2CCOCC2)c(=O)c1=O
+59,19,CN1CCN(CCCNc2c(Nc3ccc(N4CCOCC4)cc3)c(=O)c2=O)CC1
+59,20,CN1CCN(CCCNc2c(Nc3ccc(N4CCOCC4)cc3)c(=O)c2=O)CC1
+60,0,COc1ccccc1NC(=S)NC1CCOCC1
+60,1,COc1ccccc1NC(=S)NC1CCOCC1
+60,2,COc1ccccc1NC(=S)NC1CCOCC1
+60,3,COc1ccccc1NC(=S)NC1CCOCC1
+60,4,COc1ccccc1NC(=S)NC1CCOCC1
+60,5,COc1ccccc1NC(=S)NC1CCOCC1
+60,6,COc1ccccc1NC(=S)NC1CCOCC1
+60,7,COc1ccccc1NC(=S)NC1CCOCC1
+60,8,COc1ccccc1NC(=S)NC1CCOCC1
+60,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,COc1cccc(NCP(=O)(O)O)c1OC
+60,12,COc1cccc(NCP(=O)(O)O)c1OC
+60,13,COc1cccc(NCP(=O)(O)O)c1OC
+60,14,COc1cccc(NCP(=O)(O)O)c1OC
+60,15,COc1cccc(NCP(=O)(O)O)c1OC
+60,16,COC(=O)NC1=CC(O)=CC(O)C1
+60,17,COC(=O)NC1=CC=CC(O)C1
+60,18,COC(=O)NC1=CC=CC(O)C1
+60,19,COC(=O)NC1=CC=CC(O)C1
+60,20,O=P(O)(O)CNC(O)CO
+61,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,17,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,18,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,19,Cn1c(-c2ccc(F)cc2)cn2ccnc12
+61,20,CN1C=C(c2ccc(Cl)cc2)NCC1=O
+62,0,N#CC(=O)Nc1ccccc1Cl
+62,1,N#CC(=O)Nc1ccccc1Cl
+62,2,O=C(O)c1ccccc1Cl
+62,3,O=C(O)c1ccccc1Cl
+62,4,O=C(O)c1ccccc1Cl
+62,5,O=C(O)c1ccccc1Br
+62,6,O=C(O)c1ccccc1Br
+62,7,O=C(O)c1ccccc1Br
+62,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,15,O=C(Oc1ccccc1)c1ccco1
+62,16,O=C(Oc1ccccc1)c1ccco1
+62,17,O=C(Oc1ccccc1)c1ccco1
+62,18,O=C(Oc1ccccc1)c1ccco1
+62,19,O=C(OCc1ccccc1)P(=O)(O)O
+62,20,O=C(OCc1ccccc1)P(=O)(O)O
+63,0,CCC(C)NC(=S)Nc1cc(C)nn1C
+63,1,CCC(C)NC(=S)Nc1cc(C)nn1C
+63,2,CCC(C)NC(=S)Nc1cc(C)nn1C
+63,3,CCC(CNC(C)=O)NC(=O)Nc1ccc(F)cn1
+63,4,CCC(CNC(C)=O)NC(=O)Nc1ccc(F)cn1
+63,5,CCC(CNC(C)=O)NC(=O)Nc1ccc(F)cn1
+63,6,CCC(NCC(N)C(=O)O)C(=O)O
+63,7,CCC(NCC(N)C(=O)O)C(=O)O
+63,8,CCC(NCC(N)C(=O)O)C(=O)O
+63,9,CCC(NCC(N)C(=O)O)c1cnccn1
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,12,CC(CNCC(F)(F)F)NC(=O)OC(C)(C)C
+63,13,CC(CNCC(F)(F)F)NC(=O)OCc1ccccc1
+63,14,CC(CNCC(F)(F)F)NC(=O)OCc1ccccc1
+63,15,CC(CNCC(F)(F)F)NC(=O)OCc1ccccc1
+63,16,CC(CNCC(F)(F)F)NC(=O)OCc1ccccc1
+63,17,CC(CNCC(F)(F)F)NC(=O)OCc1ccccc1
+63,18,CC(CNCC(F)(F)F)OCC(N)=O
+63,19,CC(CNCC(F)(F)F)OCCn1ccnc1
+63,20,CC(=O)OC(Cn1ccnc1)C(C)NCCO
+64,0,CN(C)C=Cc1n[nH]c2ccc(C(=O)N3CCc4ccccc4C3)cc12
+64,1,CN(C)C=Cc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12
+64,2,CN(C)C=Cc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12
+64,3,CN(C)C=Cc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12
+64,4,CN1CCN(Cc2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)CC1
+64,5,CN1CCN(Cc2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)CC1
+64,6,CN1CCN(Cc2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)CC1
+64,7,CN1CCN(CCC(=O)Nc2ccc3ccn(C)c3c2)CC1
+64,8,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+64,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,14,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+64,15,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+64,16,CN1CCN(CCc2cc3cccc(-n4cnnc4)c3o2)CC1
+64,17,CN1CCN(CCc2cc3cccc(-n4cnnc4)c3o2)CC1
+64,18,CN1CCN(CCc2csc3ccccc23)C(COC(=O)N2CCCC2)C1
+64,19,CN1CCN(CCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
+64,20,CN1CCN(CCCSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)CC1
+65,0,O=C(NC(=O)c1ccccc1F)Nc1cccc(Cl)n1
+65,1,O=C(NC(=O)c1ccccc1F)Nc1cccc(Cl)n1
+65,2,O=C(Nc1nc2c(F)cccc2s1)Oc1c(Cl)cccc1Cl
+65,3,O=C(Nc1nc2c(F)cccc2s1)Oc1c(Cl)cccc1Cl
+65,4,O=C(Nc1nc2c(F)cccc2s1)Oc1c(Cl)cccc1Cl
+65,5,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+65,6,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+65,7,O=C(Nc1nc2c(F)cccc2s1)Oc1c(F)cccc1F
+65,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1I
+65,12,CNC(=O)Nc1ccccc1I
+65,13,CNC(=O)NC1CCS(=O)(=O)C1
+65,14,CNC(=O)NC1CCS(=O)(=O)C1
+65,15,CNC(=O)N=C1CCCCCCC1
+65,16,CNC(=O)N=C1CCCCCCC1
+65,17,CNC(=O)N=C1CCCCCCC1
+65,18,CNC(=O)N=C1CCCCCCC1
+65,19,CN=C(S)Nc1nsc2ccccc12
+65,20,CN=C(S)Nc1nsc2ccccc12
+66,0,O=C(C=Cc1ccccc1)c1n[nH]c(=S)o1
+66,1,O=C(C=Cc1ccccc1)c1n[nH]c(=S)o1
+66,2,O=C(C=Cc1ccccc1)c1cc2ccccc2oc1=O
+66,3,O=C(C=Cc1ccccc1)c1cc2ccccc2oc1=O
+66,4,O=C(C=Cc1ccccc1)c1cc2ccccc2oc1=O
+66,5,O=C(C=Cc1ccccc1)C1SCCCS1
+66,6,O=C(C=Cc1ccccc1)C1SCCCS1
+66,7,O=C(C=Cc1ccccc1)C1SCCCS1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,O=c1nc(CCc2ccccc2)ss1
+66,13,O=c1nc(CCc2ccccc2)ss1
+66,14,[N-]=[N+]=CCCCc1ccccc1
+66,15,[N-]=[N+]=CCCCc1ccccc1
+66,16,[N-]=[N+]=CCCCc1ccccc1
+66,17,[N-]=[N+]=CCCCc1ccccc1
+66,18,[N-]=[N+]=CCCCc1ccccc1
+66,19,[N-]=[N+]=CCCCc1ccccc1
+66,20,[N-]=[N+]=CCCCc1ccccc1
+67,0,O=C(CCN1CCC(O)(c2ccccc2Cl)CC1)c1cccs1
+67,1,O=C(CCN1CCC(O)(c2ccccc2Cl)CC1)c1cccs1
+67,2,O=C(CCN1CCC(O)(c2ccccc2Cl)CC1)c1cccs1
+67,3,O=C(CCN1CCC(O)(c2ccccc2Cl)CC1)c1cccs1
+67,4,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+67,5,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+67,6,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+67,7,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+67,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,13,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,14,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,15,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,16,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,17,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,18,O=C(NCCCSc1ccccc1)c1cc(-c2ccccc2)co1
+67,19,O=C(NCCCSc1ccccc1)c1cc(-c2ccccc2)co1
+67,20,O=C(NCCCSc1ccccc1)c1ccco1
+68,0,CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)O
+68,1,CC(C)(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
+68,2,CC(C)(C)C(=O)NC1CCc2ccc(Cl)cc2C12CCC(N1CCOCC1)CC2
+68,3,CC(C)(C)C(=O)NC1CCc2ccc(Cl)cc2C12CCC(N1CCOCC1)CC2
+68,4,CC(C)(C)C(=O)NC1CCc2cc(Cl)ccc2C12CCC(NCc1ccncc1)CC2
+68,5,CC(C)(C)C(=O)NC1CCc2ccc(Cl)cc2C12CCC(N)CC2
+68,6,CC(C)(C)C(=O)NC1CCc2ccc(C(F)(F)F)cc2C12CCC(N)CC2
+68,7,CC(C)(C)C(=O)NC1CCC(c2ccccc2)(c2ccc(Cl)cc2)CC12CCC(N)CC2
+68,8,CC(C)(C)C(=O)NC1C(C)(Cl)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
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+68,19,CC(C)(CO)NCC(=O)NCc1ccc(F)cc1
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+69,0,CCOC(=O)c1sc(-c2ccccc2)nc1C
+69,1,CCOC(=O)c1sc(-c2ccccc2)nc1C
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+69,4,CCOC(=O)c1sc(Cc2ccccc2)nc1C
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+69,7,CCOC(=O)c1csc(Cc2ccccc2)n1
+69,8,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+69,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+69,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+69,13,CCOC(=O)C1=C(Cc2ccccc2)Cc2ccccc2O1
+69,14,CCS(=O)(=O)CCc1csc(-c2ccccc2)n1
+69,15,CCS(=O)(=O)CCc1csc(-c2ccccc2)n1
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+69,20,CCSC(CCc1ccccc1)C(=O)O
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+71,2,COCCNC(=O)N1CCc2ccc(Nc3nccc(-c4ccccn4)n3)cc21
+71,3,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccccn4)n3)ccc21
+71,4,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccccn4)n3)ccc21
+71,5,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccccn4)n3)ccc21
+71,6,COCCNC(=O)N1CCc2cc(Nc3nccc(-c4ccccn4)n3)ccc21
+71,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+71,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+71,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,13,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,14,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,15,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
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+71,17,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,18,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,19,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,20,COc1ccccc1NC=NNC(=O)c1ccc(-c2nc(OC)c3ccccc3n2)cc1
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+72,2,COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1
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+72,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
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+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
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+72,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
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+72,18,c1ccc(-c2ccsc2Cn2ccnc2)cc1
+72,19,c1ccc(-c2ccsc2Cn2ccnc2)cc1
+72,20,C(=Nc1ccccc1)c1sccc1-c1ccccc1
+73,0,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,1,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,2,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,3,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,4,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,5,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,6,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,7,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,8,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
+73,9,CCCc1nnc(NC(=O)c2cnccc2Cl)s1
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+73,11,Cc1nonc1CC(=O)NC1CC1
+73,12,Cc1nonc1CC(=O)NC1CC1
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+73,14,CCN(CCC#N)C(=O)c1cnccn1
+73,15,CCN(CCC#N)C(=O)c1cnccn1
+73,16,CCN(CCCS(C)(=O)=O)c1cnc2ccccc2n1
+73,17,CCN(CCCS(C)(=O)=O)c1cnccn1
+73,18,Cc1nnc(SCCC(=O)NC2CCCC2)s1
+73,19,Cc1nnc(SCCC(=O)NC2CCCC2)s1
+73,20,Cc1nnc(SCCC(=O)NC2CCCC2)s1
+74,0,CCOC(=O)Nc1cc(Cl)ccc1C(=O)OCC
+74,1,CCOC(=O)Nc1cc(Cl)ccc1C(=O)OCC
+74,2,CCOC(=O)Nc1cc(Cl)ccc1C(=O)OCC
+74,3,CCNC(=O)Oc1cccc(Cl)c1CC(C)C
+74,4,CCNC(=O)Oc1cccc(Cl)c1CC(C)C
+74,5,CCNC(=O)Oc1ccc(Cl)cc1Cc1cccc(Cl)c1
+74,6,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2Cl)cc1C
+74,7,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2Cl)cc1C
+74,8,CCS(=O)(=O)Nc1cc(Cl)ccc1CC(=O)O
+74,9,CCS(=O)(=O)Nc1cc(Cl)c(CC(=O)O)cc1Cl
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,15,CCS(=O)(=O)NCc1ccc(Cl)cc1C
+74,16,CCS(=O)(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+74,17,CCS(=O)(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+74,18,CCS(=O)(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
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+74,20,CCS(=O)(=O)NCc1ccc(C(F)(F)F)cc1
+75,0,COC1OC(c2[nH]c3cc(Br)cc(Br)c3c2Cl)C(O)C(O)C1O
+75,1,COC1OC(c2[nH]c3cc(Br)cc(Br)c3c2Cl)C(O)C(O)C1O
+75,2,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+75,3,O=C(O)c1cc2cc(Br)cc(Br)c2[nH]1
+75,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+75,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+75,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+75,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+75,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+75,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,13,O=C(c1c(O)[nH]c2cc(Cl)ccc2c1=O)c1c[nH]c2ccccc12
+75,14,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CC(CO)C(c2ccccn2)C1
+75,15,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CC(CO)C(c2ccccn2)C1
+75,16,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CC(COc2ccccn2)C2COCC21
+75,17,O=C(c1c(O)[nH]c2ccccc2c1=O)N1CC(COc2ccccn2)C2COCC21
+75,18,O=c1c(SCc2cccc3ccccc23)c(Oc2ccc(Cl)cc2)cnn1Cc1ccccc1
+75,19,O=c1c(SCc2cccc3ccccc23)c(Oc2ccc(Cl)cc2)cnn1Cc1ccccc1
+75,20,O=c1c(SCc2cccc3ccccc23)c(Oc2ccc(Cl)cc2)cnn1Cc1ccccc1
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+76,2,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
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+76,4,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,5,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,6,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,7,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,12,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,13,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+76,14,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+76,15,CC1CC(C(=O)O)N2C(CO)C(c3ccc(-c4ccccc4)cc3)C2C1
+76,16,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1
+76,17,Cc1nc2cc(C(F)(F)F)ccn2c1C(=O)c1ccc(Oc2ccccc2)cc1
+76,18,Cc1nc2n(C)c3ccccc3n2c1C(=O)c1ccc(OCc2ccccc2)cc1
+76,19,CN1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2CC1C(=O)O
+76,20,CN1CCCCC1CS(=O)(=O)c1ccc(-c2ccccc2)cc1
+77,0,COc1ccccc1CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
+77,1,COc1ccccc1CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
+77,2,COc1ccccc1CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
+77,3,COc1ccccc1C=NNC(=S)NC(=O)c1ccc(Cl)cc1
+77,4,COc1ccccc1C=NNC(=S)NC(=O)c1ccc(C)cc1
+77,5,COc1ccccc1C=NNC(=S)NC(=O)c1ccc(C)cc1
+77,6,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+77,7,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+77,8,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,13,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+77,14,COc1ccccc1N=C(S)NCCCN(C)C
+77,15,COc1ccccc1N=C(S)NCCCN(C)C
+77,16,O=C(NN=CC=Cc1ccccc1)C(=NO)NCc1ccccc1
+77,17,O=C(NN=CC=Cc1ccccc1)C(=NO)NCc1ccccc1
+77,18,O=C(NN=CC=Cc1ccccc1)C(=NO)NCc1ccccc1
+77,19,O=C(NN=CC=Cc1ccccc1)C(=NO)NCc1ccccc1
+77,20,O=C(NN=CC=Cc1ccccc1)C(=NO)NCc1ccccc1
+78,0,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2noc3cc(Cl)c(Cl)cc23)c1
+78,1,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2noc3cc(C(F)(F)F)ccc23)c1
+78,2,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2noc3cc(C(F)(F)F)ccc23)c1
+78,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C2=NOC(c3ccccc3Cl)C2)c1
+78,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C2=NOC(c3ccccc3Cl)C2)c1
+78,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cccc(C(F)(F)F)c3o2)c1
+78,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+78,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1
+78,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1
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+84,7,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
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+89,1,CC(=O)c1cccc(NC(=O)c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)c1
+89,2,CC(=O)c1cccc(NC(=O)c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)c1
+89,3,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(-c3ccccc3Cl)c2)c1
+89,4,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(-c3ccccc3Cl)c2)c1
+89,5,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(-c3ccccc3Cl)c2)c1
+89,6,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(-c3ccccc3Cl)c2)c1
+89,7,CC(=O)c1cccc(NC(=O)c2ccc(=O)n(-c3ccccc3Cl)c2)c1
+89,8,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+89,9,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+89,10,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+89,11,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+89,12,CC(=O)Nc1cccc(-c2ccnc3c(NC(=O)c4cccs4)cnn23)c1
+89,13,CC(=O)Nc1cccc(-c2ccnc3c(C(=O)N4CCN(C)CC4)cnn23)c1
+89,14,CC(=O)Nc1cccc(-c2nc(=O)c3c([nH]2)CCN(C(=O)c2ccco2)CC3)c1
+89,15,CC(=O)Nc1cccc(-c2nc(=O)c3c([nH]2)CCN(C(=O)c2ccco2)CC3)c1
+89,16,CC(=O)N1CCCC1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
+89,17,CC(=O)N1CCCC1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
+89,18,CC(=O)N1CCCC1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
+89,19,CC(=O)N1CCCC1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
+89,20,CC(=O)N1CCc2[nH]c3ccccc3c2C1C(=O)NC1CCS(=O)(=O)C1
+90,0,CCN(C(=O)Cc1cc2c(cc1F)[nH]c(=O)c1sccc12)C1CCCC1
+90,1,CCN(C(=O)Cc1cc2c(cc1F)[nH]c(=O)c1sccc12)C1CCCC1
+90,2,CCS(=O)(=O)c1ccccc1C(=O)N1CCOC(Cc2ccccc2F)C1
+90,3,CCS(=O)(=O)c1ccccc1C(=O)N1CCOC(Cc2ccccc2F)C1
+90,4,CCS(=O)(=O)c1ccccc1C(=O)N1CCOC(Cc2ccccc2F)C1
+90,5,CCS(=O)(=O)c1ccccc1C(=O)N1CCOC(Cc2ccccc2)C1
+90,6,CCS(=O)(=O)c1ccccc1C(=O)N1CCOC(Cc2ccccc2)C1
+90,7,CCS(=O)(=O)c1ccccc1C(=O)N1CCOC(Cc2ccccc2)C1
+90,8,CCS(=O)(=O)C1CN(C(=O)Cc2ccccc2F)C1
+90,9,CCS(=O)(=O)C1CN(C(=O)Cc2ccccc2F)C1
+90,10,CCS(=O)(=O)N1CC(C(=O)c2ccccc2F)C1
+90,11,CCS(=O)(=O)N1CC(C(=O)c2cnccn2)C1
+90,12,CCS(=O)(=O)N1CC(C(=O)c2cnccn2)C1
+90,13,CCS(=O)(=O)N1CC(C(=O)CC2CCCC2)C1
+90,14,CCS(=O)(=O)N1CC(C(=O)CC2CCCC2)C1
+90,15,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)ccc2F)C1
+90,16,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)ccc2F)C1
+90,17,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)ccc2F)C1
+90,18,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)ccc2F)C1
+90,19,CCS(=O)(=O)N1CC(C(=O)NCCc2cc(F)ccc2F)C1
+90,20,CCS(=O)(=O)N1CC(C(=O)NCCc2ccccc2)C1
+91,0,Cc1cccc(C(=O)NC2CN(C(=O)c3ccccn3)C3CCCOC23)c1
+91,1,Cc1cccc(C(=O)NC2CN(Cc3ccccn3)C3CCCOC23)c1
+91,2,Cc1cccc(C(=O)NC2CN(Cc3ccccn3)C3CCCOC23)c1
+91,3,Cc1cccc(C(=O)NC2CN(Cc3ccccn3)C3CCCOC23)c1
+91,4,Cc1cccc(C(=O)NC2CN(Cc3ccccn3)C3CCCOC23)c1
+91,5,Cc1cccc(C(=O)NC2CCN(Cc3ccccn3)C2)c1
+91,6,Cc1cccc(C(=O)NC2CCN(Cc3ccccn3)C2)c1
+91,7,Cc1cccc(C(=O)NC2CCN(Cc3ccccn3)C2)c1
+91,8,Cc1cccc(C(=O)NC2CCN(Cc3ccccn3)C2)c1
+91,9,Cc1cccc(C(=O)NC2CCN(Cc3ccccn3)C2)c1
+91,10,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,11,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,12,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,13,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,14,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,15,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,16,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,17,Cc1cccc(NC(=S)NCCC2=CCCCC2)c1
+91,18,CC1CCCN1CCC(=O)NCC1CCCO1
+91,19,CC1CCCN1CCC(=O)NCC1CCCO1
+91,20,CC1CCCN1CCC(=O)NCC1CCCO1
+92,0,CCCCCCCC(=O)NCC(=O)Nc1cc(N)c(Cl)nc1Cl
+92,1,CCCCCCCC(=O)NCC(=O)Nc1cccnc1
+92,2,CCCCCCCC(=O)NCC(=O)Nc1cccnc1
+92,3,CCCCCCCC(=O)NCC(=O)Nc1cccnc1
+92,4,CCCCCCCC(=O)NCC(=O)Nc1cccnc1
+92,5,CCCCCC(=O)NCC(=O)NCc1ccncc1
+92,6,CCCCCC(=O)NCC(=O)NCc1ccncc1
+92,7,CC(C)(C)CC(=O)NCC(=O)Nc1ccc(N)nc1
+92,8,CC(C)(C)CC(=O)NCCNC(=O)c1ccncc1
+92,9,CC(C)(C)CNC(=O)CCn1ccccc1=O
+92,10,CC(C)CCNC(=O)CCn1ccccc1=O
+92,11,CC(C)CCNC(=O)CCn1ccccc1=O
+92,12,CC(C)CCNC(=O)CCn1ccccc1=O
+92,13,CC(C)CCNC(=O)CCn1ccccc1=O
+92,14,CC(C)CCNC(=O)CCn1ccccc1=O
+92,15,Cc1oncc1S(=O)(=O)NCCC(=O)NCCC(C)C
+92,16,Cc1oncc1S(=O)(=O)NCCC(=O)NCCC(C)C
+92,17,Cc1oncc1S(=O)(=O)NCCC(=O)NCCC(C)C
+92,18,Cc1oncc1S(=O)(=O)NCCC(=O)NCCC(C)C
+92,19,Cc1oncc1S(=O)(=O)NCCC(=O)NCCC(C)C
+92,20,CC(C)CNC(=O)CCCNS(=O)(=O)c1cccs1
+93,0,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1O
+93,1,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1O
+93,2,O=C(CC(=O)Oc1ccccc1)Nc1ccccc1O
+93,3,O=C(CC(=O)OCC(=O)N1CCCCC1)Nc1ccccc1O
+93,4,O=C(CCNC(=O)c1ccccc1O)Nc1ccc(O)cc1
+93,5,O=C(CCNC(=O)c1ccccc1O)Nc1ccc(O)cc1
+93,6,O=C(CCNC(=O)c1ccccc1O)Nc1ccc(O)cc1
+93,7,O=C(CCNC(=O)c1ccccc1O)Nc1ccc(O)cc1
+93,8,O=C(CCNC(=O)c1ccccc1O)Nc1ccc(O)cc1
+93,9,O=C(CCNC(=O)c1ccccc1O)Nc1ccccc1
+93,10,O=C(CCNC(=O)c1ccc(O)cc1)Oc1ccccc1
+93,11,O=C(CCNC(=O)c1ccc(O)cc1)OCc1ccccc1
+93,12,O=C(CCNC(=O)c1ccc(O)cc1)Nc1ccccc1
+93,13,O=C(CCNC(=O)c1ccc(O)cc1)Nc1ccccc1
+93,14,O=C(CCNC(=O)c1ccc(O)cc1)Nc1ccccc1
+93,15,O=C(CCNC(=O)c1ccc(O)cc1)NC1CCCCC1
+93,16,O=C(CCNC(=O)c1ccc(O)cc1)NC1CCCCC1
+93,17,O=C(CCNC(=O)c1ccc(O)cc1)NC1CCCCC1
+93,18,O=C(CCNC(=O)c1ccc(O)cc1)NC1CCCCC1
+93,19,O=C(COC(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+93,20,O=C(COC(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+94,0,NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)c2ccc(-c3ccccc3)o2)c2ccccc2)cc1
+94,1,NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)c2ccc(-c3ccccc3)o2)c2ccccc2)cc1
+94,2,NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)CC(O)C2(O)CCCC3(CCCCC3)C2)c2ccccc2)cc1
+94,3,NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)CC(O)(Cc2ccccc2)c2ccccc2)c2ccccc2)cc1
+94,4,NS(=O)(=O)c1ccc(NC(=O)C(OCC(=O)NCc2ccco2)c2ccccc2)cc1
+94,5,NS(=O)(=O)c1ccc(NC(=O)C(OCC(=O)NCc2ccco2)c2ccccc2)cc1
+94,6,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,7,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,8,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,9,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,10,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,11,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,12,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,13,NS(=O)(=O)c1ccc(NC(=O)C(OCCCn2ccnc2)c2ccccc2)cc1
+94,14,NS(=O)(=O)c1ccc(NC(=O)C(OCCCc2c[nH]cn2)c2ccccc2)cc1
+94,15,NS(=O)(=O)c1ccc(NC(=O)C(OCCCc2c[nH]cn2)c2ccccc2)cc1
+94,16,NS(=O)(=O)c1ccc(NC(=O)C(OCCCc2c[nH]cn2)c2ccccc2)cc1
+94,17,NS(=O)(=O)c1ccc(NC(=O)C(OCCCc2c[nH]cn2)c2ccccc2)cc1
+94,18,NS(=O)(=O)c1ccc(NC(=O)C(OCCCc2c[nH]cn2)c2ccccc2)cc1
+94,19,NS(=O)(=O)c1ccc(NC(=O)C(OCCCc2ccccc2)c2ccccc2)cc1
+94,20,NS(=O)(=O)c1ccc(NC(S)=NCCCCCOc2ccccc2)cc1
+95,0,c1ccc(Nc2n[nH]c(-c3ccccn3)n2)cc1
+95,1,c1ccc(Nc2n[nH]c(-c3ccccn3)n2)cc1
+95,2,c1ccc(Nc2n[nH]c(-c3ccccn3)n2)cc1
+95,3,c1ccc(Nc2ccc3[nH]c(-c4cccnc4)nc3n2)cc1
+95,4,c1ccc(Nc2ccc3[nH]c(-c4cccnc4)nc3n2)cc1
+95,5,c1ccc(Nc2ccc3[nH]c(-c4cccnc4)nc3n2)cc1
+95,6,c1ccc(Nc2nc3ccncc3[nH]2)cc1
+95,7,c1ccc(N2CCN(c3cccc(-c4ccccn4)n3)CC2)cc1
+95,8,c1ccc(N2CCN(c3cccc(-c4ccccn4)n3)CC2)cc1
+95,9,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,10,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,11,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,12,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,13,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,14,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,15,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,16,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,17,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,18,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,19,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+95,20,c1ccc(N2CCN(Cc3ccccn3)CC2)cc1
+96,0,CCOC(=O)c1ccccc1Oc1cc2c(n1C)NC(=O)CC2c1cccc([N+](=O)[O-])c1
+96,1,CCOC(=O)c1ccccc1Oc1cc2c(n1C)NC(=O)CC2c1cccc([N+](=O)[O-])c1
+96,2,CCOC(=O)c1ccccc1Oc1[nH]c2ccc3ccccc3c2c1C(N)=O
+96,3,CCOC(=O)c1ccccc1Oc1[nH]c2ccc3ccccc3c2c1C(N)=O
+96,4,CCOC(=O)c1ccccc1Oc1[nH]c2ccc3ccccc3c2c1C(N)=O
+96,5,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,6,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,7,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,8,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,9,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,10,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,11,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,12,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,13,CCOC(=O)C1CCC2(CC1)OOC1(CC(C)(C)Cc3cc(OC)ccc31)OO2
+96,14,CCOC(=O)C1CCC2(CC1)OOC1(CCC(C)(C)CC1Oc1cccc(N)c1)OO2
+96,15,CCOC(=O)C1CC2CC3C(=O)CC(c4ccccc4)C3CC2CC1=NNC(N)=O
+96,16,CCOC(=O)C1CC2CC3C(=O)CC(c4ccccc4)C3CC2CC1=NNC(N)=O
+96,17,CCOC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1C
+96,18,CCOC(=O)c1cc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cn1C
+96,19,CCOC(=O)c1cc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cn1C
+96,20,CCOC(=O)c1cc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cn1C
+97,0,CNCc1c(Cl)cncc1Cl
+97,1,CNCc1c(Cl)cncc1Cl
+97,2,CNCc1c(Cl)cncc1Cl
+97,3,CNCc1ccncc1Cl
+97,4,CNCC1C2CNCC12
+97,5,CNCC1C2CNCC12
+97,6,CNCC1C2CNCC12
+97,7,CNCC1CC1
+97,8,CNCC1CC1
+97,9,CNCC1CC1
+97,10,CNCC1CC1
+97,11,CNCC1CC1
+97,12,CNCC1CC1
+97,13,CNCC1CC1
+97,14,CNCCN1CCCCCC1
+97,15,CNCC1CNC1
+97,16,CNCC1CNC1
+97,17,CNCC1CNC1
+97,18,CNCC1CNC1
+97,19,CNCC1CNC1
+97,20,CNCC1CNC1
+98,0,O=C(c1cccc(Br)c1)N1CCC(n2cncn2)CC1
+98,1,O=C(c1cccc(Br)c1)N1CCC(n2cncn2)CC1
+98,2,O=C(c1ccc(Br)cc1)N1CCN(c2ncccc2Cl)CC1
+98,3,O=C(c1ccc(Br)cc1)N1CCN(c2ncccc2Cl)CC1
+98,4,O=C(c1ccc(Br)cc1)N1CCN(c2ncccc2Cl)CC1
+98,5,O=C(c1ccc(Br)cc1)N1CCN(c2ncccc2Cl)CC1
+98,6,O=C(c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
+98,7,O=C(c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
+98,8,O=C(c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
+98,9,O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCN(c2ccccc2)CC1
+98,10,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,11,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,12,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,13,O=C(NN=CN1CCOCC1)c1ccc(Br)s1
+98,14,O=C(NN=CN1CCOCC1)c1ccc(Br)s1
+98,15,O=C(NN=C1CCc2ccccc21)c1cccnc1
+98,16,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
+98,17,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
+98,18,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
+98,19,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
+98,20,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
+99,0,CCCCC1(O)c2cc(O)c(O)c(O)c2Cc2c(O)cc3c(c21)C=CC(C)(C)O3
+99,1,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,2,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,3,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,4,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,5,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,6,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,7,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,8,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,9,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,10,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,11,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,12,CC(C)(C)C1CCCc2c(O)c3c(c(O)c21)C(=O)C(O)=C(c1ccc(O)cc1)C3=O
+99,13,CC(C)(C)C1CCCc2c(O)c3c(c(O)c21)C(=O)C(O)=C(c1ccc(O)cc1)C3=O
+99,14,CC(C)(C)C1CCC(O)C2CC=CCC3C=C(O)C(O)=C(C(=O)O)C3C21
+99,15,CC(C)(C)C1CCC(O)C2CC=CCC3C=C(O)C(O)=C(C(=O)O)C3C21
+99,16,CC(C)(C)C1CCC(=NO)c2c1cc1c(c2O)C(=O)c2c(O)cccc2C1=O
+99,17,CC(C)(C)C1CCC(=NO)c2c1cc1c(c2O)C(=O)c2c(O)cccc2C1=O
+99,18,CC(C)(C)C1CC(c2ccc(O)cc2)C(=NO)c2c(O)cc(O)cc21
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f735a3dd74d88ba4d263509cdc9bc36a4119642a
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_4.csv
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+51,19,O=C(CNC(=O)c1ccc(F)cn1)NCc1ccc2c(c1)OCO2
+51,20,O=C(CNC(=O)c1ccc(F)cn1)NCc1ccc2c(c1)OCO2
+52,0,O=C1NCC(=O)N(CCOc2ccc(-c3ccccc3)cc2)C1Cc1ccc(O)cc1
+52,1,O=C1NC2(CCC(C(F)(F)F)CC2)CN(CCOc2ccc(-c3ccccc3)cc2)C1=O
+52,2,O=C1NC2(CCCCC2)CN(CCOc2ccc(-c3ccccc3)cc2)C1=O
+52,3,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCC1C(=O)Nc1ccccc1
+52,4,O=C(Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1)NC1CCCCC1
+52,5,O=C(COC1CCN(C(=O)NCc2ccc(F)cc2)CC1)NC1CCCCC1
+52,6,O=C(COC1CCN(C(=O)NCc2ccc(F)cc2)CC1)N1CCCCCC1
+52,7,O=C(NCc1ccc(F)cc1)N1CCCCC1COc1ccc(F)cc1
+52,8,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+52,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+52,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,12,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,13,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,14,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,15,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
+52,16,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
+52,17,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
+52,18,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
+52,19,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
+52,20,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
+53,0,CCCC(C)CC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
+53,1,CCCC(C)CC(=O)Nc1ccc(C(=O)OCC)cc1
+53,2,CCCCC(=O)CC(NC(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
+53,3,CCCCC(C)CC(=O)Nc1ccc(OCC(=O)O)cc1
+53,4,CCCCC(C)CC(=O)Nc1ccc(OCC(=O)O)cc1
+53,5,CCCCCCCC(=O)Nc1ccc(C(=O)O)cc1
+53,6,CCCCCCCC(=O)Nc1ccc(C(=O)O)cc1
+53,7,CCCCCCCC(=O)Nc1ccc(C(=O)O)cc1
+53,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,15,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,16,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,17,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,18,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,19,CCCCCCC(=O)c1ccc(Cl)c(Cl)c1
+53,20,CCCCCCC(=O)c1ccc(Cl)c(Cl)c1
+54,0,CC(=O)CCNCc1ccccc1
+54,1,CC(=O)CCNCc1ccccc1
+54,2,CC(=O)CCNCc1ccccc1
+54,3,CC(=O)CCNCc1ccccc1
+54,4,CC(=O)CCNCc1ccccc1
+54,5,CC(=O)CCNCc1ccccc1
+54,6,CC(=O)CCNCc1ccccc1
+54,7,CCC(C)C(N)Cc1ccccc1
+54,8,CCC(C)C(N)Cc1ccccc1
+54,9,CCC(C)C(N)Cc1ccccc1
+54,10,CCC(C)C(N)Cc1ccccc1
+54,11,CCC(C)C(C)(N)Cc1ccccc1
+54,12,CCC(C)C(C)N
+54,13,CCC(C)C(C)N
+54,14,CCC(C)(Nc1ccccc1)C(C)C
+54,15,CCC(C)(Nc1ccccc1)C(C)C
+54,16,CCC(C)(Nc1ccccc1)C(C)C
+54,17,CCC(C)(Nc1ccccc1)C(C)C
+54,18,CCC(C)(c1ccccc1)C(C)C
+54,19,CCC(C)(CC)C(N)=O
+54,20,CCC(C)(CC)C(N)=O
+55,0,CCCN(CCC)C(=O)c1ccccc1Cc1nnc(O)c2ccccc12
+55,1,CCCCN(CCCC)C(=O)c1ccccc1C(=O)OCc1ccccc1
+55,2,CCCCN(CCCC)C(=O)c1ccccc1C(=O)OCC
+55,3,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,4,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,5,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,6,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,7,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,8,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,14,CCCCCC(=O)NC(Cc1ccccc1)P(=O)(O)O
+55,15,CCCCCC(=O)NC(Cc1ccccc1)P(=O)(O)O
+55,16,CCCCCC(=O)NC(Cc1ccccc1)P(=O)(O)O
+55,17,CCCCCC(=O)NC(Cc1ccccc1)P(=O)(O)O
+55,18,CCCCCC(=O)NC(c1ccccc1)c1ccccc1
+55,19,CCCCCC(=O)c1ccccc1C(F)(F)F
+55,20,CCCCCC(=O)c1ccccc1Cl
+56,0,CCC(C)c1cn(C2CC(C(=O)NCc3ccccc3OC)N(Cc3cccn3CC)C2)nn1
+56,1,CCN1CCC(Cn2cc(CNc3nc(-c4ccccc4OC)nc4ccccc34)nn2)CC1
+56,2,CCN1CCC(Cn2cc(CNc3nc(-c4ccccc4OC)nc4ccccc34)nn2)CC1
+56,3,CCNc1c(CN2CCCC2CNC(=O)c2ccccc2C(F)(F)F)c(C)nc2ncnn12
+56,4,CCNc1c(CN2CCCC2CNC(=O)c2ccccc2C(F)(F)F)c(C)nc2ncnn12
+56,5,CCNc1c(CN2CCCC2CNC(=O)c2ccccc2OC)c(C)nc2ncnn12
+56,6,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+56,7,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+56,8,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+56,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+56,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+56,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1Cl
+56,12,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccccc23)cc1
+56,13,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(C4CC4)s3)nc3ccccc23)cc1
+56,14,CCOc1ccc(CN2CC(NC(=O)Cc3ccccc3Cl)C(C3CC3)C2)cc1OC
+56,15,COc1ccc(CNc2nc(=S)[nH]c3c(C)cc(C)cc23)cc1
+56,16,COc1ccc(CNc2nc(=S)[nH]c3c(C)cc(C)cc23)cc1
+56,17,COc1ccc(CNC2=C(C#N)C(c3ccccc3Cl)N(C)C(=O)N2C)cc1
+56,18,COc1ccc(CNC2=C(C#N)C(c3ccccc3Cl)N(C)C(=O)N2C)cc1
+56,19,COc1ccc(CNC2=C(C#N)C(c3ccccc3Cl)N(C)C(=O)N2C)cc1
+56,20,COc1ccc(CNC2=C(C#N)C(c3ccccc3Cl)N(C)C(=O)N2C)cc1
+57,0,COC(=O)CNCC(O)COCC1CCCO1
+57,1,COC(=O)CNCC(O)COCC1CCCO1
+57,2,COC(=O)CNCC(O)COCc1ccccc1
+57,3,COC(=O)CNCC(O)COCc1ccccc1
+57,4,COC(=O)CNCC(O)COCc1ccccc1
+57,5,COC(=O)CNCC(O)COCc1ccccc1
+57,6,COC(=O)CNCC(O)COCc1ccccc1
+57,7,COC(=O)CNCC(O)COCc1ccccc1
+57,8,COC(=O)CCNC(N)=NCC1CCOC1
+57,9,COC(=O)CCNC(N)=NO
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NO
+57,12,COCCCNC(=O)NCCO
+57,13,COCCCNC(=O)NCCO
+57,14,COCCCNC(=O)NCC(O)c1ccccc1
+57,15,O=C(O)CNCC(O)CO
+57,16,O=C(O)CNCC(O)CO
+57,17,O=C(O)CCNC(=S)NCC1CCCO1
+57,18,O=C(O)CCNC(=S)NCC1CCCO1
+57,19,O=C(O)CCNC(=S)NCC1CCCO1
+57,20,O=C(O)CCNC(=S)NCC1CCCO1
+58,0,CCC(=O)c1cn(CCCN2CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC2)c2cc(OCc3ccccc3)ccc12
+58,1,CCC(=O)c1cn(CCCN2CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC2)c2cc(OCc3ccccc3)ccc12
+58,2,CCC(=O)c1cn(CCCN2CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC2)c2cc(OCc3ccccc3)ccc12
+58,3,CCC(CC)n1cc(C=NNC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c2cc(Br)ccc21
+58,4,CCC(CC)c1cc2cc(OCCNCCNC(=O)c3cccc(C(F)(F)F)c3)ccc2[nH]1
+58,5,CCC(CC)c1cc2cc(Cl)ccc2n1Cc1ccc(N2CCN(CCOC(=O)c3c(C)cc(C)cc3C)CC2)cc1
+58,6,CCC(CC)c1nccn1Cc1ccc(NC(=O)COc2ccccc2-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
+58,7,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+58,8,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C4CC4)nc4c(C(F)(F)F)cc(Cl)nc43)c2)CC1
+58,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C4CC4)nc4cc(Cl)cnc43)c2)CC1
+58,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,12,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCCC4)nc3)c(Cl)c2[nH]1
+58,13,CCC(CC)C(=O)Nc1nc2c(Cl)cc(-c3ccc(OCCN(C)C)nc3)cc2[nH]1
+58,14,CCC(CC)C(=O)Nc1nc2c(Cl)cc(-c3ccc(OCCN(C)C)nc3)cc2[nH]1
+58,15,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN(C)C)nc3)cc2[nH]1
+58,16,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN(C)C)nc3)cc2[nH]1
+58,17,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN(C)C)nc3)cc2[nH]1
+58,18,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN(C)C)nc3)cc2[nH]1
+58,19,CCC(CC)CC(=O)Nc1nc2cc(C#N)ccc2n1-c1cccc(Cl)c1
+58,20,CCC(CC)CC(=O)Nc1nc2cc(Cl)c(Cl)cc2n1-c1cccc(Cl)c1
+59,0,CC1CN(C(C)CO)C(=O)c2cc(NC(=O)Nc3nc4ccccc4s3)ccc2OC1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
+59,1,CC(Nc1c(Nc2ccc(CNC(=O)C=CCN3CCCCC3)cc2)c(=O)c1=O)c1ccccc1
+59,2,CC(Nc1nc2ccccc2s1)C(=O)NCc1csc(C2=NOC3(C2)CC(CN2CCCC2)N(C)C3)n1
+59,3,CC(Nc1nc2ccccc2s1)C(=O)NCc1csc(C2=NOC3(CNC(CN)C3)C2)n1
+59,4,CC(Nc1nc2ccccc2s1)C(=O)NCc1csc(C2=NOC3(C2)CC(c2ccccc2)N(C)C3)n1
+59,5,CC(Nc1nc2ccccc2s1)C(=O)NCc1csc(C2=NOC3(C2)CC(c2ccccc2)N(C)C3)n1
+59,6,CC(Nc1nc2ccccc2s1)C(=O)NCCNc1nc(-c2ccc(Cl)cc2)cs1
+59,7,CC(NCCn1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)oc1=O)c1nccs1
+59,8,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(N2CCCC2=O)cc1
+59,9,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+59,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+59,13,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)cc3)ncnc21
+59,14,COC(=O)CNc1c(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)c1=O
+59,15,O=C(NCCN1CCOCC1)c1ccc2nc(Nc3nc4ccccc4s3)sc2c1
+59,16,O=C(NCCN1CCOCC1)c1ccc2nc(Nc3nc4ccccc4s3)sc2c1
+59,17,O=C(NCCN1CCOCC1)c1ccc2nc(NC3=NCCS3)sc2c1
+59,18,O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc2ccc(Cl)cc2s1
+59,19,O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc2ccc(Cl)cc2s1
+59,20,O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc2ccc(Cl)cc2s1
+60,0,CC(NC=C1COc2ccccc2C1O)C(O)c1ccccc1
+60,1,CCN(CCOc1ccc(OC(F)(F)F)cc1)C1CCOCC1
+60,2,CCN(CCOc1ccc(OC(F)(F)F)cc1)C1CCOCC1
+60,3,CCN(CCOC(=O)N(C)c1ccccc1)C1CCOCC1
+60,4,COc1ccccc1NC(=O)NC1CCOCC1O
+60,5,COc1ccccc1NC(=S)NC1CCOCC1O
+60,6,COc1ccccc1NC(=S)NC1CCOCC1O
+60,7,COc1ccccc1NC(=S)NC1CCOCC1
+60,8,COc1ccccc1NC(=S)NC1CCOCC1
+60,9,COc1ccccc1NC(=S)NC1CCOCC1
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,13,O=C(Nc1cccc2ccccc12)P(=O)(O)O
+60,14,O=C(Nc1cccc2ccccc12)P(=O)(O)O
+60,15,O=C(Nc1cccc2ccccc12)P(=O)(O)O
+60,16,O=C(NCP(=O)(O)O)c1ccc(O)cc1
+60,17,O=C(NCP(=O)(O)O)c1ccccc1
+60,18,O=C(NCP(=O)(O)O)c1ccccc1
+60,19,O=C(NCP(=O)(O)O)C1(O)CCCN1
+60,20,O=C(NCP(=O)(O)O)C(F)(F)F
+61,0,Cn1c(-c2ccc(Cl)cc2)ccc1-c1ccc(Nc2ccccc2)cc1
+61,1,Cn1c(-c2ccc(Cl)cc2)ccc1-c1ccc(Nc2ccccc2)cc1
+61,2,Cn1c(-c2ccc(Cl)cc2)ccc1-c1ccc(Nc2ccccc2)cc1
+61,3,Cn1c(-c2ccc(N)cc2)ccc1-c1ccc(Cl)cc1
+61,4,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+61,5,Cn1c(-c2ccccc2)ccc1-c1ccc(Cl)cc1
+61,6,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+61,7,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,16,Cn1c(-c2ccc(Cl)cc2)csc1=O
+61,17,Cn1c(-c2ccc(Cl)cc2)csc1=O
+61,18,CN1C=CSC1c1ccc(Cl)cc1
+61,19,Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
+61,20,Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
+62,0,COc1c(OC(=O)c2ccco2)ccc2c1OCC2
+62,1,COc1ccc2oc(=O)ccc2c1OC
+62,2,COc1c(O)ccc2oc(=O)ccc12
+62,3,COc1c(O)ccc2oc(=O)ccc12
+62,4,COc1c(O)ccc2oc(=O)ccc12
+62,5,COc1c(O)c(Br)c(OC)c(OC)c1Br
+62,6,COc1c(O)c(Br)c(OC)c(OC)c1Br
+62,7,COc1cc(OC)c(OC)c(Br)c1O
+62,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(O)c1ccccc1Cl
+62,13,O=C(O)c1ccccc1Cl
+62,14,O=C(O)c1ccccc1Cl
+62,15,O=C(O)c1ccccc1Cl
+62,16,O=C(O)c1ccccc1Cl
+62,17,O=C(O)c1ccccc1Cl
+62,18,O=C(O)c1ccccc1Cl
+62,19,O=C(O)c1ccccc1Cl
+62,20,O=C(O)c1ccccc1Cl
+63,0,CCC(NCC1CCCCC1)C(=O)NC(C)c1noc(C)n1
+63,1,CCC(NCC1CCCCC1)C(=O)NC(C)c1noc(C)n1
+63,2,CCC(NCC1CCCCC1)C(=O)NC(C)c1noc(C)n1
+63,3,CCC1(NCC(O)COC(C)C)CC(n2cccn2)c2ccccc21
+63,4,CCC1(NCC(O)COC(C)C)CC(n2cccn2)c2ccccc21
+63,5,CCC(NCC(N)CO)C1CCC(C)CC1
+63,6,CCC(NCC(N)CO)C1CC(C)C2CCC3(C)C(O)CCC3C21
+63,7,CCC(NCC(N)C(=O)O)C1CCCC(N)C1
+63,8,CCC(NCC(N)C(=O)O)C(=O)O
+63,9,CCC(NCC(N)C(=O)O)C(=O)O
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
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+63,12,CC(C)NCC(O)CN1CCOCC1
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+66,15,O=C(C=Cc1ccccc1)C1SCCCS1
+66,16,O=C(C=Cc1ccccc1)C1SCCCS1
+66,17,O=C(C=Cc1ccccc1)C1SCCCS1
+66,18,O=C(CC1SCCCS1)c1ccccc1
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+67,0,COC(=O)CN1CCC(CCSC(=N)Nc2ccccc2C)CC1
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+67,3,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,7,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
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+67,13,O=C(NCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
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+67,19,O=C(CCc1ccccc1Cl)N1CCN(c2cccnc2)CC1
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+68,0,CC(C)(CO)NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
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+74,4,CCS(=O)(=O)Nc1cc(Cl)ccc1-c1nc(-c2ccc(C)cc2)no1
+74,5,CCS(=O)(=O)Nc1cc(Cl)ccc1-c1nc(-c2ccc(C)cc2)no1
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+74,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
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+74,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
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+74,13,CCNC(=O)Oc1cc(C)c(Cl)cc1C
+74,14,CCNC(=O)Oc1cc(C)c(Cl)cc1C
+74,15,CCNC(=O)OCc1ccc(Cl)cc1Cl
+74,16,CCNC(=O)OCc1ccc(Cl)cc1Cl
+74,17,CCNC(=O)C(C)Sc1ccc(Cl)cc1
+74,18,CCNC(=O)C(C)(C)c1ccc(Cl)cc1Cl
+74,19,CCNC(=O)C(C)(C)c1ccc(Cl)cc1
+74,20,CCNC(=O)C(C)(Cl)Cl
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+75,1,COC1CCOC2(CC(c3c[nH]c4cc(OCc5ccc6ccccc6n5)ccc34)=NO2)C1
+75,2,COC1CCOC2CCN(Cc3cc4cc(OCc5ccccn5)ccc4o3)CC12
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+75,4,COC1CCOC2CCN(Cc3cc4cc(Cl)ccc4o3)C3(C(=O)Nc4ccccc43)C12
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+78,8,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccc(OCc2cccc(Br)c2)cc1
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+78,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
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+78,15,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)O)c1
+78,16,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(F)(F)F)c1
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+79,0,CN1CCN(C(C=Cc2cccc(O)c2)CC(C)(C)C)CC1
+79,1,CN1CCN(C(C=Cc2cccc(O)c2)CC(C)(C)C)CC1
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+79,4,O=C1NCCN1CC(O)c1cccc(C(F)(F)F)c1
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+79,6,O=C1NCCN1CC(O)c1cccc(C(F)(F)F)c1
+79,7,O=C1NCCN1CC(O)c1cccc(C(F)(F)F)c1
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+79,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
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+81,0,N=C(N)c1sc(C2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1O
+81,1,N=C(N)c1sc(C2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1O
+81,2,N=C(N)c1sc(C2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1O
+81,3,N=C(N)c1sc(C2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1O
+81,4,N=C(N)c1ccc(C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)s1
+81,5,N=C(N)c1ccc(C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)s1
+81,6,N=C(N)c1ccc(OCC#CC(O)(C#Cc2ccc3cc(F)ccc3c2)C(F)(F)F)cc1
+81,7,N=C(N)c1ccc(OCC#CC(O)(C#Cc2ccc3cc(F)ccc3c2)C(F)(F)F)cc1
+81,8,N=C(N)c1ccc(OCC(COP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)c(F)c1
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+82,3,CCC(C(=O)Nc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)n1cccn1
+82,4,CCC(C(=O)Nc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)n1cccn1
+82,5,CCC(C(=O)Nc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)n1cccn1
+82,6,CCC(C(=O)Nc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1)n1cncn1
+82,7,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1c(C)nc(C)c1C
+82,8,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1ccnc1
+82,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,12,CCC(C(=O)Nc1cccc(-c2cc(N3CCOCC3)nc(C)n2)c1)n1cncn1
+82,13,CCC(C(=O)Nc1cccc(-c2cc(N3CCOCC3)ncn2)c1)n1cncn1
+82,14,CC(C)Cn1c(-c2cccc(NC(=O)c3ccccc3Cl)c2)n[nH]c1=S
+82,15,CC(C)Cn1c(-c2cccc(NC(=O)c3ccccc3Cl)c2)n[nH]c1=S
+82,16,CC(C)Cc1nn(-c2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)[nH]1
+82,17,CC(C)Cc1nn(-c2cccc(N3CCOCC3)c2)c(=O)n1Cc1ccccc1
+82,18,CC(C)Cc1nn(-c2cccc(N3CCOCC3)c2)c(=O)n1Cc1ccccc1
+82,19,CC(C)Cc1nn(-c2cccc(N3CCOCC3)c2)c(=O)n1-c1ccccc1
+82,20,CC(C)CC(NC(=O)c1ccc2ncsc2c1)c1nccn1C
+83,0,Cn1c(CN2CCN(C(=O)CCn3cccn3)CC2)cc2cc(C(N)=O)ccc21
+83,1,Cn1c(CN2CCN(C(=O)CCn3cccn3)CC2)cc2cc(C(N)=O)ccc21
+83,2,Cn1c(CN2CCN(C(=O)CCn3cccn3)CC2)cc2ccccc21
+83,3,Cn1c(CN2CCN(C(=O)CCn3cccn3)CC2)cc2ccccc21
+83,4,Cn1cc(CN2CCN(c3nc(C(c4ccccc4)c4ccccc4)nc4ccccc34)CC2)c2ccccc21
+83,5,Cn1cc(CN2CCN(c3nc(C(c4ccccc4)c4ccccc4)nc4ccccc34)CC2)c2ccccc21
+83,6,Cn1cc(CN2CCN(CC(=O)NCc3ccccc3)CC2)c2ccccc21
+83,7,Cn1cc(CN2CCN(CC(=O)NCc3ccccc3)CC2)c2ccccc21
+83,8,Cn1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2C(=O)O)c2ccccc21
+83,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+83,12,O=c1cc(N2CCCC2)ncn1CCCN1CCOCC1
+83,13,O=c1cc(N2CCCC2)ncn1CCCN1CCOCC1
+83,14,O=c1cc(N2CCCC2)ncn1CCCN1CCOCC1
+83,15,O=c1cc(N2CCCC2)ncn1CCCN1CCOCC1
+83,16,O=c1cc(N2CCCC2)ncn1CCc1ccccn1
+83,17,O=c1cc(N2CCCC2)ncn1CCc1ccccn1
+83,18,O=c1cc(N2CCCC2)ncn1CCc1ccccn1
+83,19,O=c1cc(N2CCCC2)ncn1CCc1ccccn1
+83,20,O=c1cc(N2CCCC2)ncn1CCc1ccccn1
+84,0,COc1ccc(NC(=O)c2coc(COc3ccccc3OC)n2)cc1
+84,1,COc1ccc(NC(=O)c2coc(COc3ccccc3OC)n2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5a95d3b88dcdaf5dd9f5ef37be751242c50cf7ea
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_5.csv
@@ -0,0 +1,2101 @@
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+13,17,O=S(=O)(c1ccccc1)N1CCCC(CO)C1
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+14,1,COC(=O)c1cc(C(=O)OC(C)C(=O)c2ccccc2Br)c[nH]1
+14,2,COC(=O)c1cc(C(=O)OC(C)C(=O)c2ccccc2Cl)c[nH]1
+14,3,CN(C(=O)c1ccc(-c2c(F)cccc2F)o1)C(C#N)c1cccc2ccccc12
+14,4,CN(C(=O)c1ccc(-c2c(F)cccc2F)o1)C(C#N)c1cccc2ccccc12
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+14,9,CN(Cc1ccc(C(=O)O)o1)c1ccccc1C(=O)O
+14,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
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+14,12,CN1CC(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)O)C1
+14,13,CN1CC(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)O)C1
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+14,15,CN1CC(C(=O)O)CC(c2ccccc2Cl)C1
+14,16,CN1CC(C(=O)O)CC(c2ccccc2Cl)C1
+14,17,CN1CC(C(=O)O)CC(c2ccccc2Cl)C1
+14,18,CN1CC(C(=O)O)CC(c2ccccc2Cl)C1
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+14,20,O=C(NN=Cc1c(F)cccc1Cl)c1ccc(Br)o1
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+15,3,CC(C)COC(=O)N1Cc2cnn(-c3ccccc3Cl)c2C1
+15,4,CC(C)COC(=O)N1Cc2cnn(-c3ccccc3Cl)c2C1
+15,5,CC(C)COC(=O)N1Cc2cnn(-c3ccccc3Cl)c2C1
+15,6,CC(C)COC(=O)N1Cc2cnn(-c3ccccc3Cl)c2C1
+15,7,CC(C)COC(=O)Nc1ccc2ccccc2n1
+15,8,CC(C)CNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1
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+47,0,O=C(CC(=O)c1cccc(O)c1)Nc1ccccn1
+47,1,O=C(CCC(=O)Nc1ccccn1)Nc1ccc2ncccc2c1
+47,2,O=C(CCC(=O)Nc1ccccn1)Nc1ccc2ncccc2c1
+47,3,O=C(CCC(=O)Nc1ccccn1)Nc1cc(F)cc(F)c1
+47,4,O=C(CCC(=O)Nc1ccccn1)Nc1ccc(F)cc1
+47,5,O=C(CCC(=O)Nc1ccccn1)Nc1ccc(F)cc1
+47,6,O=C(CCC(=O)Nc1ccccn1)Nc1ccc(Cl)cc1
+47,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,12,O=S(=O)(Cc1cccc(Cl)c1)Cc1ccccn1
+47,13,O=S(=O)(Cc1ccc(Cl)cc1)Cc1ccccn1
+47,14,O=S(=O)(Cc1ccc(Cl)cc1)Cc1ccccn1
+47,15,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccn1
+47,16,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+47,17,O=S(=O)(Cc1ccccc1)c1cccc(C(F)(F)F)n1
+47,18,O=S(=O)(Cc1ccccn1)c1cccc(C(F)(F)F)c1
+47,19,O=S(=O)(Cc1ccccn1)c1cccc(C(F)(F)F)c1
+47,20,O=S(=O)(Cc1ccccn1)c1ccc(Cl)cc1
+48,0,COC(=O)COC(=O)c1oc2cc(O)cc(O)c2c(=O)c1C(=O)OC
+48,1,COC(=O)COC(=O)C1=CC(=O)CC(c2cc(OC)c(O)c(OC)c2)O1
+48,2,COC(=O)COC(=O)C1=CC(=O)CC(c2cc(OC)c(O)c(OC)c2)O1
+48,3,COC(=O)COc1c(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c2c1=O
+48,4,COC(=O)COc1c(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c2c1=O
+48,5,COC(=O)COc1c(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c2c1=O
+48,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,11,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+48,12,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+48,13,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
+48,14,COc1c(O)c(C=O)c(O)c(C=O)c1O
+48,15,O=C(NCCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+48,16,O=C(NCCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+48,17,O=C(NCCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
+48,18,O=C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
+48,19,O=C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
+48,20,O=C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
+49,0,COc1c(NC(=O)c2ccc(Cl)cc2Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c(N(C(C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1OC
+49,1,COc1ccc(N(C(C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c(NC(=O)c2ccc(Cl)cc2Cl)c1
+49,2,COc1cccc(N(C(C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
+49,3,COc1cccc(N(C(C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
+49,4,COc1cccc(N(C(C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
+49,5,COc1cccc(N(C(C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
+49,6,COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
+49,7,COc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
+49,8,COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(C)(=O)=O
+49,9,COc1ccccc1N(Cc1ccc(Cl)cc1)C(C)=O
+49,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,11,COc1ccccc1N1CCN(C(C)=O)CC1
+49,12,COc1ccccc1N1CCN(C(C)=O)CC1
+49,13,COc1ccccc1N1CCN(C(C)=O)CC1
+49,14,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,15,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,16,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,17,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,18,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,19,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,20,Oc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+50,0,COC(=O)CCCCCCC(NC(=O)CCC(N)C(=O)O)P(=O)(O)O
+50,1,COC(=O)CCCCCCC(NC(=O)CCC(N)C(=O)O)P(=O)(O)O
+50,2,COC(=O)CCCCCCC(NC(=O)CCC(N)C(=O)O)P(=O)(O)O
+50,3,COC(=O)CCCCCCC(NC(=O)CC(C)C)C(=O)OC
+50,4,COC(=O)CCCCCCCN=C(N)CCC(N)C(=O)O
+50,5,O=C(CCCCCCC(=O)NC1=CC=CCC1[N+](=O)[O-])NO
+50,6,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,15,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,16,O=C(CCCCCCCN=C(Nc1ccccc1)c1ccccn1)NO
+50,17,O=C(CCCCCCCN=C(Nc1ccccc1)c1ccccn1)NO
+50,18,O=C(CCCCCCCn1ccnc1)NO
+50,19,O=C(CCCCCCCn1ccnc1)NO
+50,20,O=C(CCCCCCCn1ccnc1)NO
+51,0,COC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1C(=O)C=Cc1cn(Cc2ccc3c(N)nccc3c2)c2ccccc12
+51,1,COC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1C(=O)C=Cc1cn(Cc2cccc(F)c2)c2ccccc12
+51,2,O=C(CNC(=O)C1CCCC1C(=O)Nc1cccc(Br)c1)Nc1ccnc2cc(C(F)(F)F)ccc12
+51,3,O=C(CNC(=O)c1cccc(F)c1)NC1CCC(CCNC(=O)c2cccc(F)c2F)CC1
+51,4,O=C(Nc1nc(CCNC(=O)C23CCC(CC2)C3)cs1)c1cccc(F)c1F
+51,5,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2CCCC2C(=O)Nc2cccc(F)c2)CC1
+51,6,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)Nc2ccccn2)CC1
+51,7,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)O)CC1
+51,8,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2C3CCC(C3)C2C(=O)O)CC1
+51,9,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+51,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(F)ccc21
+51,12,CNC(=O)C1CCCCC1CNC(=O)c1cccc(F)c1F
+51,13,CNC(=O)CC1CCC(NC(=O)c2cc3cc(F)ccc3[nH]2)CC1
+51,14,CNC(=O)CC1CCC(NC(=O)c2cc(F)ccc2NS(=O)(=O)c2ccccn2)CC1
+51,15,CNC(=O)CC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+51,16,CNC(=O)CC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+51,17,CNC(=O)CC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+51,18,CNCC1CCCCC1CNC(=O)c1cccc(F)c1F
+51,19,CSCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc(F)c2)CC1
+51,20,CSCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc(F)c2)CC1
+52,0,O=C(NCC(=O)N1CCC(Oc2ccc(F)cc2)CC1)c1ccc(-c2ccccc2)cc1
+52,1,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,2,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,3,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,4,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,5,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,6,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1
+52,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+52,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+52,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,11,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+52,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+52,13,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+52,14,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+52,15,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,16,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,17,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,18,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,19,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,20,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+53,0,CCCCCCCC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
+53,1,CCCCCCCC(=O)C(=O)Nc1ccc(OC)c(OC)c1
+53,2,CCCCCCCC(=O)C(=O)Nc1ccc(OC)c(OC)c1
+53,3,CCCCCCCC(=O)C(=O)Nc1ccc(OC)c(OC)c1
+53,4,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+53,5,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+53,6,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1ccc(Cl)cc1
+53,7,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1ccc(Cl)cc1
+53,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,12,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,13,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,14,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,15,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+53,16,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+53,17,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+53,18,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+53,19,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+53,20,CCCCCCCC(=O)Nc1ccc(Cl)cc1
+54,0,CCC(C)C(=O)NCc1ccccc1
+54,1,CCC(C)C(=O)NCc1ccccc1
+54,2,CCC(C)C(=O)NCc1ccccc1
+54,3,CCC(C)C(=O)NCc1ccccc1
+54,4,CCC(C)C(=O)NCc1ccccc1
+54,5,CCC(C)C(N)C(=O)NCc1ccccc1
+54,6,CCC(C)C(N)Cc1ccccc1
+54,7,CCC(C)C(N)Cc1ccccc1
+54,8,CCC(C)C(N)Cc1ccccc1
+54,9,CCC(C)C(N)Cc1ccccc1
+54,10,CCC(C)C(N)Cc1ccccc1
+54,11,CCC(C)C(N)Cc1ccccc1
+54,12,CCC(C)C(N)Cc1ccccc1
+54,13,CCC(C)(CCN)c1ccccc1
+54,14,CCC(C)(CCN)c1ccccc1
+54,15,CCC(C)(CCN)c1ccccc1
+54,16,CCC(C)(CCN)c1ccccc1
+54,17,CCC(CC)(CN)c1ccccc1
+54,18,CCC(CC)(CN)c1ccccc1
+54,19,CCC(CC)(CN)c1ccccc1
+54,20,CCC(CC)(CN)c1ccccc1
+55,0,CCCCC(=O)NC(CC(=O)O)c1ccccc1-c1ccccc1
+55,1,CCCCC(=O)NC(Cc1ccccc1C(C)=O)C(=O)O
+55,2,CCCCC(=O)NC(Cc1ccccc1C(C)=O)C(=O)O
+55,3,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C(=O)O
+55,4,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C(=O)O
+55,5,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,6,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,11,CCCCC(=O)NCCc1ccccc1C
+55,12,CCCCC(=O)NCCc1ccccc1C
+55,13,CCCCC(=O)NCCc1ccccc1C
+55,14,CCCCC(=O)NCCc1ccccc1C
+55,15,CCCCC(=O)NCCc1ccccc1C
+55,16,CCCCC(=O)NCCc1ccccc1C
+55,17,CCCCC(=O)NCCc1ccccc1C
+55,18,CCCCCNC(=O)Cc1ccccc1C
+55,19,CCCCCc1ccccc1C(=O)O
+55,20,CCCCCc1ccccc1C(=O)O
+56,0,CCOc1ccc(N(CC(=O)NCCn2nc3ccccc3n2)C(=O)c2csc(-c3ccccc3C)n2)cc1
+56,1,CCOc1ccc(N(CC(=O)NCCN2CCOCC2)C(=O)c2csc(-c3ccccc3C)n2)cc1
+56,2,CCOc1ccc(N(CC(=O)NCCN2CCOCC2)C(=O)c2csc(-c3ccccc3C)n2)cc1
+56,3,CCOc1ccc(N(CC(=O)NCCN2CCOCC2)C(=O)c2csc(-c3ccccc3C)n2)cc1
+56,4,CCOc1ccc(N(CC(=O)NCCN2CCOCC2)c2cc(-c3cc4cccc(C)c4oc3=O)ncn2)cc1
+56,5,CCOc1ccc(NC(=S)NCc2csc(-c3ccccc3CN3CCCC3)n2)cc1
+56,6,CCOc1ccc(NC(=S)NCCc2csc(N3CCCC3c3ccccc3)n2)cc1
+56,7,CCOc1ccc(NC(=S)NCCc2csc(N3CCCC3c3ccccc3)n2)cc1
+56,8,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)C)s3)nc3ccccc23)cc1
+56,9,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC(C)C)s3)nc3ccccc23)cc1
+56,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+56,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+56,12,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+56,13,CCOc1ccc(N2CCC(CNC(=O)C=Cc3ccccc3C)C2)cc1
+56,14,CCOc1ccc(N2CCC(CNC(=O)C=Cc3c(Cl)cccc3Cl)C2)cc1
+56,15,CCNc1nccc(-c2cn(C3CCN(Cc4ccccc4C)C3)nn2)n1
+56,16,CCNc1ncc(CN2CC3ON=C(c4ccccc4C)C3C2)cn1
+56,17,CCNc1ncc(CN2CC3ON=C(c4ccccc4C)C3C2)cn1
+56,18,CCNc1ncc(CN2CC3ON=C(c4ccccc4C)C3C2)cn1
+56,19,c1ccc(Nc2nc(NCCN3CCN(c4ccccc4)CC3)cc(C3CC3)n2)cc1
+56,20,c1ccc(Nc2nnc(CN3CCC(c4nc5ccccc5[nH]4)CC3)s2)cc1
+57,0,COC(=O)CCNC(=O)NCC(O)CO
+57,1,COC(=O)CCNC(=O)NCC(O)CO
+57,2,COC(=O)CCNC(=O)NCC(O)CO
+57,3,COC(=O)CCNC(=O)NCC(O)CO
+57,4,COC(=O)CCNC(NCCO)C(=O)O
+57,5,COC(=O)CCNC(N)=NCC1CCOC1
+57,6,COC(=O)CCNC(N)=NCC1CCOC1
+57,7,COC(=O)CCNC(N)=NCC1CCOC1
+57,8,COC(=O)CCNC(N)=NCC1CCOC1
+57,9,COC(=O)CCNC(N)=NCC1CCOC1
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NO
+57,12,COC(=O)CCNC(N)=NO
+57,13,COCC(C)NCCN(C)C
+57,14,COCCCNC(=O)NCC1CCCO1
+57,15,COCCCNC(=S)NCC1CCCO1
+57,16,COCCCNC(=S)NCC1CCCO1
+57,17,COCCNCC(O)COCc1ccccc1
+57,18,O=C(O)CNCCOCc1ccccc1
+57,19,O=C(O)CNCCO
+57,20,O=C(O)CNCCO
+58,0,CCCCCCCCCCNC(=O)C1CCN(CCCOc2ccc3c(Nc4ccc(N5CCN(C(=O)C(CC)CC)CC5)c(Cl)c4)c(C#N)cnc3c2)CC1
+58,1,CCC(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc(C(=O)N5CCC(CN6CCN(CCOCCOCCOCCOc7cc8c(cc7OC)OCO8)CC6)CC5)ccc34)cc2Cl)CC1
+58,2,CCC(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc(C(=O)N5CCC(CN6CCN(CCOCCOC)CC6)CC5)ccc34)cc2Cl)CC1
+58,3,CCC(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc(C(=O)N5CCC(CN6CCN(CCOCCOC)CC6)CC5)ccc34)cc2Cl)CC1
+58,4,CCC(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc(C(=O)N5CCC(CN6CCN(CCOCCOC)CC6)CC5)ccc34)cc2Cl)CC1
+58,5,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCOC)c3)c(Cl)cc2[nH]1
+58,6,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCOC)c3)c(Cl)cc2[nH]1
+58,7,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCOC)c3)c(Cl)cc2[nH]1
+58,8,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCOCCF)c3)c(Cl)cc2[nH]1
+58,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+58,12,CCC(CC)c1nc2c(C)cc(C)nc2n1Cc1ccc(OCCN2CCN(Cc3cccc(Cl)c3)CC2)cc1
+58,13,CCC(CC)c1nc2cc(NC(=O)NCCC3CCN(C(C)C)CC3)ccc2n1Cc1ccc(Cl)cc1Cl
+58,14,CCC(CC)c1cccc(NCC2CCN(Cc3cccc(OCCO)c3)CC2)n1
+58,15,CCC(CC)Cn1c(SCc2cccc(Cl)c2)nc2cc(NC(=O)NCCc3ccccc3)ncc21
+58,16,CCC(CC)Cn1ccnc1CN1CCC(n2c(O)nc3ccc(C(F)(F)F)cc32)CC1
+58,17,CCC(CC)Cn1ccnc1CN1CCC(n2c(O)nc3ccc(C(F)(F)F)cc32)CC1
+58,18,CCC(CC)Cn1ccnc1CN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1
+58,19,Cc1ccc2c(C(=O)O)c[nH]c2c1CCCN1CCN(c2cc3nc[nH]c3c(NCc3ccc(Cl)cc3)n2)CC1
+58,20,Cc1ccc2c(C(=O)O)c[nH]c2c1CCCN1CCN(c2cc3nc[nH]c3c(NCc3ccc(Cl)cc3)n2)CC1
+59,0,CC(C)NC(=O)Nc1c(Nc2ccc(-c3nn(CCN4CCCC4)c(=O)o3)cc2)c(=O)c1=O
+59,1,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC4C#N)sc3cc2s1
+59,2,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC4C#N)sc3cc2s1
+59,3,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC4C#N)sc3cc2s1
+59,4,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC4C#N)sc3cc2s1
+59,5,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC4)sc3cc2s1
+59,6,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,12,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)c1=O
+59,13,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)c1=O
+59,14,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+59,15,CN(C)CCNc1nc2ccc(-n3nc(-c4ccccc4)oc3=O)cc2s1
+59,16,CNC(=O)Cn1nc(-c2ccc(NC(C)=O)cc2)c2c(N)ncnc21
+59,17,CNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2cnc(Nc3ccccc3)nc21
+59,18,CNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2cnc(Nc3ccccc3)nc21
+59,19,CNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2cnc(Nc3ccccc3)nc21
+59,20,CNC(=O)Cn1c(NCc2ccc(Cl)cc2)nc2ccccc21
+60,0,CC(C)NC(=O)NC1CCOC2(CCOCC2)C1
+60,1,CC(C)NC(=O)NC1CCOC2(CCOCC2)C1
+60,2,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,3,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,4,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,5,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,6,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,7,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,8,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,13,COc1cccc(NCP(=O)(O)O)c1OC
+60,14,COc1cccc(NCP(=O)(O)O)c1OC
+60,15,O=C(N(CO)CCO)P(=O)(O)O
+60,16,OCCN(CO)c1ccccc1
+60,17,O=P(O)(O)C(NCCO)P(=O)(O)O
+60,18,O=P(O)(O)C(NCCO)P(=O)(O)O
+60,19,O=P(O)(O)C(NCCO)P(=O)(O)O
+60,20,OCCNC(S)=Nc1ccccc1
+61,0,Cn1nc(-c2ccc(Nc3ccc(Cl)cc3)cc2)c2ccccc2c1=O
+61,1,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+61,2,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+61,3,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+61,4,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+61,5,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+61,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+61,13,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1
+61,15,Cn1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1
+61,16,Cn1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)c1Cl
+61,17,Cn1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)c1Cl
+61,18,Cn1ccnc1-c1ccc(Cl)cc1
+61,19,Cn1ccnc1-c1ccc(Cl)cc1
+61,20,Cn1c(Cl)cnc1-c1ccccc1
+62,0,COC(=O)COC(=O)c1ccccc1Cl
+62,1,COC(=O)c1ccccc1OC(=O)Cl
+62,2,COc1ccccc1OC
+62,3,O=C(Oc1ccccc1Cl)c1ccco1
+62,4,O=C(OC1CSSC1)c1ccccc1
+62,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(O)c1ccccc1Br
+62,13,O=C(O)c1ccccc1Cl
+62,14,O=C(O)c1ccccc1Cl
+62,15,O=C(O)c1ccccc1Cl
+62,16,O=Cc1ccco1
+62,17,O=Cc1ccco1
+62,18,O=Cc1ccccc1Cl
+62,19,O=Cc1ccccc1Cl
+62,20,O=Cc1ccccc1Cl
+63,0,CCC(NC(=O)C(N)CC(=O)O)c1nc(-c2cnccn2)no1
+63,1,CCC(NC(=O)C(N)CC(=O)O)c1nc(-c2cnccn2)no1
+63,2,CCC(NC(=O)C(N)CC(=O)O)c1nc(-c2cnccn2)no1
+63,3,CCC(NC(=O)CNC(C)=O)C(=O)OC1CCCC1(C)C
+63,4,CCC(NC(=O)c1cnccn1)C(O)CNC(C)(C)C
+63,5,CCC(NC(=O)c1cnccn1)C(O)(Cn1cncn1)c1ccc(F)cc1F
+63,6,CCC(NC(=O)Cn1nnc(-c2ccco2)n1)C(C)C
+63,7,CCC(NC(=O)Cn1nnc(C(C)C)n1)c1ccnn1C
+63,8,CCC(NCC(N)C(=O)O)C(=O)O
+63,9,CCC(NCC(N)C(=O)O)C(=O)O
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,12,CCN(CC)CC(O)CNC(C)C
+63,13,CCN(CC)CC(O)CNC(C)C
+63,14,CCN(CC)CC(O)CNC(C)C
+63,15,CCN(CC)CCNC1CC(C)(C)CC2(CCCCC2)C1
+63,16,CCN(CC)CCNC1CC(C)(C)CC2(CCCCC2)C1
+63,17,CCN(CC)CCNC(C)c1ccncc1
+63,18,CCN(CC)CCNC(C)c1ccncc1
+63,19,CCN(CC)CCNC(C)c1ccncc1
+63,20,CCN(CC)CCNC(C)C
+64,0,CN(C)C(=O)n1cc(C=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc21
+64,1,CN(C)C1CCCC1NC(=O)c1csc(-c2ccc3ccccc3c2)n1
+64,2,CN(C)C1CCCC1NC(=O)c1cc2ccc(C(F)(F)F)cc2s1
+64,3,CN(C)C1CCCC1NC(=O)c1cc2ccc(C(F)(F)F)cc2s1
+64,4,CN(C)C1CCCC1NC(=O)c1cc2ccc(C(F)(F)F)cc2s1
+64,5,CN(C)c1cccc2c(S(=O)(=O)NCc3csc(-c4ccccc4)n3)cccc12
+64,6,CN(C)c1cccc2c(S(=O)(=O)NCc3csc(-c4ccccc4)n3)cccc12
+64,7,CN1CCN(C(=O)C=Cc2cn(Cc3ccccc3)c3ccccc23)CC1
+64,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCc3ccccc32)C1
+64,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+64,12,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+64,13,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+64,14,CN1CCN(Cc2cc3ccccc3s2)C(CCO)C1
+64,15,CN1CCN(CCc2c[nH]c3ccccc23)C2(CCN(C(=O)c3cccs3)CC2)C1=O
+64,16,CN1CCN(CCc2c[nH]c3ccccc23)C2(CCN(C(=O)c3cccs3)CC2)C1=O
+64,17,CN1CCN(CCc2c[nH]c3ccccc23)C2(CCN(C(=O)c3cccs3)CC2)C1=O
+64,18,CN1CCN(CCc2c[nH]c3ccccc23)C2(CCN(C(=O)c3cccs3)CC2)C1=O
+64,19,CN1CCN(CCc2c[nH]c3ccccc23)C2(CCN(C(=O)c3cccs3)CC2)C1=O
+64,20,CN1CCN(CCc2c[nH]c3ccccc23)C2(CCN(C(=O)c3ccccc3)CC2)C1=O
+65,0,COC(=O)Nc1coc2c(OC)cccc2c1=O
+65,1,COC(=O)Nc1coc2c(OC)cccc2c1=O
+65,2,CN(C)C=c1sc2nc(-c3c(F)cccc3F)nn2c1=O
+65,3,CN(C)C=c1sc2nc(-c3c(F)cccc3F)nn2c1=O
+65,4,CN(C)C=c1sc2nc(-c3c(F)cccc3F)nn2c1=O
+65,5,CN(C)C=c1sc2ncnn2c1=O
+65,6,CNC(=O)OC1CSS(=O)(=O)C1
+65,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1F
+65,12,CNC(=O)Nc1ccccc1F
+65,13,CNC(=O)Nc1ccccc1F
+65,14,CNC(=O)Nc1ccccc1F
+65,15,CNC(=O)Nc1ccccc1F
+65,16,CNC(=O)Nc1ccccc1F
+65,17,CNC(=O)Nc1ccccc1F
+65,18,CNC(=O)Nc1ccccc1F
+65,19,CNC(=O)Nc1ccccc1F
+65,20,CNC(=O)Nc1ccccc1F
+66,0,O=C(C1=C(c2ccccc2)SCC(c2ccccc2)O1)N1CCCC1
+66,1,O=C(C1=C(c2ccccc2)SCC(c2ccccc2)O1)N1CCCC1
+66,2,O=C(C1=C(c2ccccc2)SCC(c2ccccc2)O1)N1CCCC1
+66,3,O=C(NCc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCO1
+66,4,O=C(NCc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCO1
+66,5,O=C(C=Cc1ccccc1)C1SCCCS1
+66,6,O=C(C=Cc1ccccc1)C1SCCCS1
+66,7,O=C(C=Cc1ccccc1)C1SCCCS1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,[N-]=[N+]=CCCc1ccccc1
+66,13,[N-]=[N+]=CCCc1ccccc1
+66,14,[N-]=[N+]=CCCc1ccccc1
+66,15,[N-]=[N+]=CCCc1ccccc1
+66,16,[N-]=[N+]=CCCc1ccccc1
+66,17,[N-]=[N+]=CCCc1ccccc1
+66,18,[N-]=[N+]=CCCc1ccccc1
+66,19,[N-]=[N+]=CCCc1ccccc1
+66,20,NOCCCc1ccccc1
+67,0,COC(=O)CCC(NC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)OC
+67,1,COC(=O)CCN(Cc1ccc(C)o1)C(S)=Nc1ccccc1Cl
+67,2,COC(=O)CCN(Cc1ccc(C)o1)C(S)=Nc1ccccc1Cl
+67,3,O=C(COC(=O)Cc1ccccc1Cl)NCc1cccs1
+67,4,O=C(COC(=O)Cc1ccccc1Cl)NCc1cccs1
+67,5,O=C(NCCC(O)c1ccccc1Cl)c1ccc(Cl)s1
+67,6,O=C(NCCC(O)c1ccccc1Cl)c1ccc(Cl)s1
+67,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,13,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,14,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,15,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+67,16,O=C(NCCc1ccccc1Cl)C1CCn2cncc2C1
+67,17,O=C(NCCc1ccccc1Cl)C1CCn2cncc2C1
+67,18,O=C(NCCc1ccccc1Cl)C1CCNCC1
+67,19,O=C(NCCCc1ccccc1)c1cccnc1Cl
+67,20,O=C(NCCCc1ccccc1)c1cccnc1Cl
+68,0,CC(C)(C)C(=O)NC(CO)C(=O)Nc1ccc2cnccc2c1
+68,1,CC(C)(C)C(=O)NC(CO)C(=O)Nc1ccc2cnccc2c1
+68,2,CC(C)(C)C(=O)NC(CO)C(=O)Nc1ccc2cnccc2c1
+68,3,CC(C)(C)C(=O)NC(CO)C1Cc2ccccc2C1
+68,4,CC(C)(C)C(=O)NC(CO)c1ccc(F)c(F)c1
+68,5,CC(C)(C)C(=O)NC1C2(CCCC(c3ccc(F)cc3)C2)CC(C(=O)O)C(c2ccccc2)(c2ccccc2)C12CCC(NCc1ccncc1)CC2
+68,6,CC(C)(C)C(=O)NC1CC(C(=O)O)C(O)C(N)C1O
+68,7,CC(C)(C)C(=O)NC1CC(C(=O)O)C(O)C(N)C1O
+68,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,16,CC(C)(C)NC(=O)C1CCc2ccc(F)cc2C1
+68,17,CC(C)(C)NC(=O)C1CCc2ccccc2C1
+68,18,CC(C)(C)NCC(O)c1ccc(F)cc1
+68,19,CC(C)(C)NCC(O)c1ccc(F)cc1
+68,20,CC(C)(CNCc1ccco1)c1ccc(F)cc1
+69,0,CCOC(=O)C(C(=O)C=Cc1ccccc1)c1nc2ccccc2n2cccc12
+69,1,CCOC(=O)c1c(-c2csc(-c3ccccc3)n2)oc2ccccc2c1=O
+69,2,CCOC(=O)c1c(-c2csc(-c3ccccc3)n2)oc2ccccc2c1=O
+69,3,CCOC(=O)c1c(-c2csc(-c3ccccc3)n2)oc2ccccc2c1=O
+69,4,CCOC(=O)c1c(-c2cscn2)oc2ccccc2c1=O
+69,5,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+69,6,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+69,7,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+69,8,CCOC(=O)c1c(-c2ccccc2)oc2ccccc2c1=O
+69,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,12,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+69,13,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+69,14,CC=C(C)Cc1nc2ccccc2n2cccc12
+69,15,CC=C(C)Cc1nc2ccccc2n2cccc12
+69,16,CC=CC(=O)Cc1ccccc1
+69,17,CC=CC(=O)Cc1ccccc1
+69,18,CC=CC(Cc1ccccc1)Sc1ccccn1
+69,19,CC=CCc1cccs1
+69,20,CC=CCc1cccs1
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+71,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3ccccc3n2)cc1
+71,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3ccccc3n2)cc1
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+71,19,COc1ccccc1NC1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1
+71,20,COc1ccccc1NC1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1
+72,0,COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1
+72,1,COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1
+72,2,COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1
+72,3,COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1
+72,4,COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1
+72,5,COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1
+72,6,COc1cccc(-c2csc(NC(=N)N)n2)c1
+72,7,COc1cccc(-c2csc(NC(=N)N)n2)c1
+72,8,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+72,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,13,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,14,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,15,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,16,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,17,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,18,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,19,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
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+73,0,CC(C)CNC(=O)C(C#N)=C1C=CC=N1
+73,1,CC(C)CNC(=O)C(C#N)=C1C=CC=N1
+73,2,CC(C)CNC(=O)c1c2c(nc3ncnn13)CCCC2
+73,3,CC(C)CNC(=O)c1c2c(nc3ncnn13)CCCC2
+73,4,CC(C)CNC(=O)c1c2c(nc3ncnn13)CCC2
+73,5,CC(C)CNC(=O)c1nccnc1Cl
+73,6,CC(C)CNC(=O)c1nccnc1Cl
+73,7,CC(C)Cn1nnc(C(=O)N2CCC(C)(C)C2)n1
+73,8,Cc1nonc1CC(=O)NC1CC1
+73,9,Cc1nonc1CC(=O)NC1CC1
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,CCN(CC)Cc1nccnc1Cl
+73,12,CCN(CC)Cc1nccnc1Cl
+73,13,CCN(CC)Cc1nccnc1Cl
+73,14,CC=CCC(=O)N1CCN(c2ccccn2)CC1
+73,15,CCN(CC)CC1=NCC(O)N=C1
+73,16,CCNC(=O)CC1NCC(=O)n2cccc21
+73,17,CCNC(=O)CC1NCC(=O)n2cccc21
+73,18,CCNC(=O)CC1NCC(=O)n2cccc21
+73,19,NCCCN1CCCC(F)(F)CC1
+73,20,NCCCN1CCCCCC1
+74,0,CCOC(=O)NC(=O)c1cc(Cl)c(-c2nnc(C(C)(C)C)o2)cc1O
+74,1,CCOC(=O)NC(c1ccc(Cl)cc1)c1c(O)cc(CC)oc1=O
+74,2,CCOC(=O)NC(c1ccc(Cl)cc1)c1c(O)cc(CC)oc1=O
+74,3,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cccc(Cl)c2)c1
+74,4,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cccc(Cl)c2)c1
+74,5,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
+74,6,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+74,7,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+74,8,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+74,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,17,CCSCC(N)c1ccc(Cl)cc1Cl
+74,18,CCSCC(N)c1ccc(Cl)cc1Cl
+74,19,CCSCc1cccc(Cl)c1
+74,20,CCSCc1cccc(Cl)c1
+75,0,COC1=CC(OC)C(=O)C2=C1OC1COC3(CCC(OC)CO3)C1C2COC(=O)c1ccc2ccccc2n1
+75,1,COC1=CC2=C(C(=O)C1)C(COc1ccc(C(F)(F)F)cn1)C1C(COC13CCC(OC)CO3)O2
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+75,3,COC1COCC2C1CC(=O)N2Cc1ccc(-c2cccc(Cl)c2)o1
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+75,6,COC1COCC2(C1)CN(Cc1ccc(C)o1)CC1COc3cc(Cl)c(Cl)cc3C12
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+75,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
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+75,11,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+75,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+75,13,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
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+75,15,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+75,16,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+75,17,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Cl)cc21
+75,18,O=C1CC2(CCN(Cc3ccc(Cl)cc3)CC2)Oc2ccc(Br)cc21
+75,19,O=C1CC2(CCN(Cc3ccc(Cl)cc3)CC2)Oc2ccc(Br)cc21
+75,20,O=C1CC(c2c[nH]c3ncccc23)CN1Oc1ccc(Cl)cc1
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+76,4,CC1Cc2cc(C(=O)c3ccc(O)c(O)c3)c(O)cc2O1
+76,5,CC1Cc2cc(C(=O)c3ccc(O)c(O)c3)c(O)cc2O1
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+76,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,12,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)c(O)c1
+76,13,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)c(O)c1
+76,14,COc1ccccc1Sc1ccc(C(=O)c2ccc(F)cc2)cc1
+76,15,CN1CCC2(CCNCC2)C(C)(C)C1c1ccc(S(=O)(=O)c2ccccc2)cc1
+76,16,CN1CCc2cc(O)ccc2C1c1ccc(S(C)(=O)=O)cc1
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+76,18,CN1CCc2cc(O)ccc2C1c1ccc(S(C)(=O)=O)cc1
+76,19,CN1CCc2cc(O)ccc2C1c1ccc(S(C)(=O)=O)cc1
+76,20,CN1CCc2ccccc2C1c1ccc(S(C)(=O)=O)cc1
+77,0,COC(CNC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1ccccc1
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+77,5,COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CSC3(C)CCC(=O)N23)c1
+77,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,13,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+77,14,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+77,15,O=C(NCCSCc1ccccc1)C(=S)Nc1ccccc1
+77,16,O=C(NCCSCc1ccccc1)c1ccc([N+](=O)[O-])cc1
+77,17,O=C(NCCSCc1ccccc1)c1ccc([N+](=O)[O-])cc1
+77,18,O=C(NCCSCc1ccccc1)c1ccc([N+](=O)[O-])cc1
+77,19,O=C[n+]1ccc2ccccc2c1NCCc1ccccc1
+77,20,O=C[n+]1ccc2ccccc2c1NCCc1ccccc1
+78,0,O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3OCC(=O)N3CCOCC3)ccc21)NCc1ccc(OC(F)(F)F)cc1
+78,1,O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3O)ccc21)NCC(c1ccc(Cl)c(Cl)c1)N1C(=O)CCC1=O
+78,2,O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3O)ccc21)NCC(c1ccc(Cl)c(Cl)c1)N1CCCC1
+78,3,O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3O)ccc21)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
+78,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c1
+78,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccco2)c1
+78,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccco2)c1
+78,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+78,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+78,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cc(Cl)ccc2Cl)C1
+78,13,O=C(NCc1cccc(Cl)c1)C1CC(=O)N(CC2COc3cc(C(F)(F)F)ccc3O2)C1
+78,14,O=C(c1ccc(Cl)cc1)c1cc(CC2CC(=O)N(CCN3CCN(c4ccccc4)CC3)C2=O)cc(O)c1O
+78,15,O=C1CC(Cc2cc(O)c(O)c(CN3CCN(c4cccc(Cl)c4)CC3)c2)C(=O)N1
+78,16,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC1(N2CCN(c3cccc(Cl)c3)CC2)CCCCC1
+78,17,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC1(N2CCN(c3cccc(Cl)c3)CC2)CCCCC1
+78,18,[N-]=[N+]=NCC(=O)N1CCCCC1c1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
+78,19,[N-]=[N+]=NCc1cccc(C(=O)N2CC(C(=O)O)(c3nnn[nH]3)CC(c3cccc(Cl)c3)C2C(=O)O)c1
+78,20,[N-]=[N+]=NCc1cccc(C2c3cc(C(=O)O)ccc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)c1
+79,0,O=C(O)C(c1cccc(O)c1)N1C(=O)CNC1=S
+79,1,O=C(O)C(c1cccc(O)c1)N1C(=O)CNC1=S
+79,2,O=C1CNC(=S)N1C(c1ccccc1)c1cccc(O)c1
+79,3,O=C1CNC(=S)N1C(c1ccccc1)c1cccc(O)c1
+79,4,O=C1CNC(=S)N1CC(O)c1ccccc1F
+79,5,O=C1CNC(=S)N1Cc1cccc(OC(F)(F)F)c1
+79,6,O=C1CNC(=S)N1Cc1ccccc1OC(F)(F)F
+79,7,O=C1CNC(=S)N1Cc1ccccc1O
+79,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+79,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+79,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,12,O=c1[nH]c2ccccc2n1Cc1ccccc1C(F)(F)F
+79,13,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+79,14,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+79,15,O=C1CN(Cc2ccccc2F)c2ccccc2N1
+79,16,O=C1CN(Cc2ccccc2F)c2ccccc2N1
+79,17,O=C1CN(Cc2ccccc2F)c2ccccc2N1
+79,18,O=C1CN(Cc2ccccc2F)c2ccccc2N1
+79,19,O=C1CN(Cc2ccccc2F)c2ccccc2N1
+79,20,O=C1CN(Cc2ccccc2F)c2ccccc2N1
+80,0,COc1ccc(OP(=O)(OC(C)C(=O)O)OC2OC(CO)C(O)C(O)C2O)cc1
+80,1,COC(=O)c1ccc(OP(=O)(Oc2ccc(OC)cc2)OC(C)C)cc1
+80,2,COC(=O)c1ccc(OP(=O)(Oc2ccc(OC)cc2)OC(C)C)cc1
+80,3,COc1ccc(OP(=O)(Oc2ccc(C(=O)O)cc2)OC(C)C)cc1
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+81,4,CS(=O)(=O)c1c(C(F)(F)F)oc2cc(OCc3cc(-c4ccc(OC(F)(F)F)cc4)on3)ccc2c1=O
+81,5,CS(=O)(=O)c1c(C(F)(F)F)oc2cc(OCc3cc(-c4ccc(OC(F)(F)F)cc4)on3)ccc2c1=O
+81,6,CS(=O)(=O)c1c(C(F)(F)F)oc2cc(OCc3cc(-c4ccc(F)cc4)on3)ccc2c1=O
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+82,18,Cc1ccccc1Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S
+82,19,Cc1ccccc1Cn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S
+82,20,Cc1ccccc1CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
+83,0,COc1cc(N2CC3=C(C2)NCN(CC(=O)NCc2ccccc2)C3)nc(C)n1
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+83,2,COc1cc(N2CC(C(=O)NCc3csc(C)n3)CC2=O)ncn1
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+83,4,COc1ncc2nc(NCCN(C)C)c(=O)n(CCC(C)C)c2n1
+83,5,COc1ccc2nc(NCC(C)C)nc(NCCN(C)C)c2c1
+83,6,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+83,7,O=c1ccsn1Cc1nnc(Cn2cccn2)n1C1CC1
+83,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCOc1ccccc1)CC2
+83,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+83,12,O=c1[nH]c(N2CCCC2)nc2c1ncn2CCCc1ccccc1
+83,13,O=c1[nH]c(N2CCCC2)nc2c1ncn2CCCc1ccccc1
+83,14,O=c1[nH]c(N2CCCC2)nc2c1ncn2CCCc1ccccc1
+83,15,O=c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2n1Cc1ccccc1
+83,16,O=c1c(CN2CCN(Cc3ccccc3)CC2)nc2cncnc2n1C1CC1
+83,17,Cn1c(CN2CCN(Cc3ccccc3)C(CCO)C2)nc2ccccc21
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+84,0,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccc(F)c(Cl)c1
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+84,2,O=C(COc1ccc2c(c1)OCO2)NC(c1ccc(F)cc1)C1CC1
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+84,7,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+84,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
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+89,14,CC(=O)Nc1cccc(-c2ccnc3c([N+](=O)[O-])cnn23)c1
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+89,19,CC(=O)Nc1cccc(-c2cnc3ccc(Cl)nn23)c1
+89,20,CC(=O)Nc1cccc(-c2cnc3c(Br)cccn23)c1
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+90,6,CCS(=O)(=O)C1CN(C(=O)CCc2ccccc2F)C1
+90,7,CCS(=O)(=O)C1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
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+96,12,CCOC(=O)C12CCCC(C)(O)C1Cc1cc(N3CCN(C)CC3)ccc1C2=NO
+96,13,CCOC(=O)C12CCCC(C)(O)C1Cc1cc(N3CCN(C)CC3)ccc1C2=NO
+96,14,CCOC(=O)C12CCCC(C)(O)C1Cc1cc(N3CCN(C)CC3)ccc1C2=NO
+96,15,CCOC(=O)C12CCCC(C)(O)C1Cc1cc(N3CCN(C)CC3)ccc1C2=NO
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+98,2,O=C(c1cn(-c2cccc(Br)c2)nc1-c1cccs1)N1CCCC1
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+98,4,O=C(c1cn(-c2cccc(Br)c2)nc1-c1cccs1)N1CCCC1
+98,5,O=C(c1cn(-c2cccc(Br)c2)nc1-c1cccs1)N1CCCC1
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+98,7,O=C(Nc1ccc(Br)cc1Cl)C1CCCN1c1nccs1
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+98,9,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,10,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,11,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,12,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
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+99,8,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,9,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,10,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,11,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,12,CCCCC1(O)C=CCc2c(O)c3c(c(O)c21)C(=O)c1ccc(N(C)C)cc1C3=O
+99,13,CCCCC1=C(O)c2cc3c(cc2C2C1CCCN2C(=O)c1ccccc1F)OCO3
+99,14,CCCCC1=C(O)c2cc3c(cc2C2C1c1cc(O)c(O)cc1CN2C)OCO3
+99,15,CCCCc1cc(O)cc2c1-c1cc(O)c(O)cc1C2
+99,16,CCCCc1cc(O)cc2c1-c1cc(O)c(O)cc1C2
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+99,20,N#Cc1c(C2CC2)cc2c(c1O)NCc1cc3c(cc1-2)OCO3
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..05d41d301a7aa05871080c0c8e917f4ec08431de
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_6.csv
@@ -0,0 +1,2101 @@
+data_idx,step_idx,smiles
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+0,2,NC(CCCCC(Br)C1CC1)C(=O)O
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+0,11,NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
+0,12,CC(C)CCCC(C)C(O)C=CC(C)(C)O
+0,13,CC(C)CCCC(C)C(O)C=CC(C)(C)O
+0,14,CC(C)CCCC(C)C(O)C=CC(C)(C)O
+0,15,CC(C)CCCC(C)C(O)C=CC(C)(C)O
+0,16,CC(C)CCCC(C)C(O)C=CC(C)(C)O
+0,17,CC(C)CCCC(C)C(O)C(C)C=CC(=O)O
+0,18,CC(C)CCCC(C)C(O)C(C)C=CC(=O)O
+0,19,CC(C)CCCC(C)C(O)C(C)C=CC(=O)O
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+2,2,O=C(Cc1ccccc1)ON=C1CCCC1
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+6,7,Cc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
+6,8,CCOc1ccccc1-c1c2c(nn1C)CC(C)(C)CC2=O
+6,9,CCOc1ccccc1-c1nn(-c2c(F)cccc2F)cc1C=O
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+6,14,CCOc1ccccc1C(=O)n1nc(C)cc1Br
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+7,0,N=C(N)NC(=O)CCCCCCCCc1ccc(F)cc1
+7,1,CN(C)C(=O)CCCCCCCN1CC(=O)CC1=O
+7,2,CN(C)C(=O)CCCCCCCNCc1ccc(F)cc1
+7,3,CN(C)C(=O)CCCCCCCNCc1ccc(F)cc1
+7,4,CN(C)C(=O)CCCCCCCNCc1ccc(F)cc1
+7,5,CN(C)CCCCCCCCCNC(=O)c1ccc(Cl)cc1
+7,6,CN(C)CCCCCCCCCNC(=O)c1ccc(Cl)cc1
+7,7,CN(C)CCCCCCCCCNC(=O)c1ccc(Cl)cc1
+7,8,CN(C)CCCCCCCCC(=O)Nc1ccc(F)cc1
+7,9,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
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+7,11,CN(C)CCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
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+7,13,CN(C)CCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1
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+8,0,O=C1NC(=O)C(c2ccc3c(c2)-c2ccc(CN4CCNCC4)cc2C3=NO)=C1I
+8,1,O=C1NC(=O)C(c2ccc3c(c2)-c2ccc(CN4CCNCC4)cc2C3=NO)=C1I
+8,2,O=C1NC(=O)C(c2ccc3c(c2)-c2ccc(CN4CCNCC4)cc2C3=NO)=C1I
+8,3,O=C1NC(=O)C(c2ccc3c(c2)-c2ccc(CN4CCNCC4)cc2C3=NO)=C1I
+8,4,O=C1NC(=O)C(c2ccc(I)cc2)=C1Nc1ccc(C(=O)N2CCN(CCO)CC2)cc1
+8,5,O=C1NC(=O)C(c2ccc(I)cc2)=C1Nc1ccc(C(=O)N2CCN(CCO)CC2)cc1
+8,6,O=C1NC(=O)C(c2ccc(I)cc2)=C1Nc1ccc(C(=O)N2CCN(CCO)CC2)cc1
+8,7,O=C1NC(=O)C(c2ccc(I)cc2)=C1Nc1ccc(C(=O)N2CCN(CCO)CC2)cc1
+8,8,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2CCCC2)c(F)c1
+8,9,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2CCCCCCC2)cc1
+8,10,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+8,11,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
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+8,13,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+8,14,COc1ccc(C=CC(=O)c2cccc3c2C(=O)c2ccc(N4CCN(C)CC4)cc2S3(=O)=O)c(OC)c1
+8,15,COc1ccc(C=CC(=O)c2cccc3c2C(=O)c2ccc(N4CCN(C)CC4)cc2S3(=O)=O)c(OC)c1
+8,16,COc1ccc(C=CC(=O)Nc2cccc3sc4cc(C)cc(C)c4c(=O)c23)cc1OC
+8,17,COc1ccc(C=CC(=O)Nc2cccc3sc4cc(C)cc(C)c4c(=O)c23)cc1OC
+8,18,COc1ccc(C=CC(=O)Nc2cccc3sc4cc(C)cc(C)c4c(=O)c23)cc1OC
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+8,20,COc1ccc(C=CC(=O)Nc2cccc3sc4cc(C)cc(C)c4c(=O)c23)cc1OC
+9,0,O=C(NC1CCCN2C(=O)C=CCCC12)c1ccco1
+9,1,O=C1c2cnn(CC3CC3)c2CCCN1C1CN(S(=O)(=O)c2ccc(Cl)cc2)CC(O)C12CCC1(CCC(=CC3CC3)CN1)NC2
+9,2,O=C1C(N2CCC(N3CCCC3)CC2)=C(C2CC2)c2cc(F)ccc21
+9,3,COc1ncc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)cc1Cl
+9,4,COc1ncc(NS(=O)(=O)c2ccc(OCC3CC3)cc2)cc1C(F)(F)F
+9,5,COc1ncc(NS(=O)(=O)c2ccc(C3CCOC3)s2)cc1F
+9,6,COc1ncc(NS(=O)(=O)c2ccc(C(C)C)s2)cc1F
+9,7,COc1cnc(OC)c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1
+9,8,COc1ccc(N2CCN(C(=O)c3cc(OC)cnc3OC)CC2)cc1
+9,9,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+9,10,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+9,11,COc1cc(OC)cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1
+9,12,COc1cc(OC)cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1
+9,13,COc1cc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1Cl
+9,14,COc1cc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1Cl
+9,15,CCOC(=O)C1CCCN(C(=O)Nc2ccc(SC)cc2)C1
+9,16,CCOC(=O)C1CCN(C(=O)Nc2sc(C)c3c2CCC(C)(C)C3)CC1
+9,17,CCOC(=O)c1sc(NC(=O)N2CCC(O)C(O)C2)c(C#N)c1C
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+9,19,CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)CC1
+9,20,CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)CC1
+10,0,CSc1nc2ccc(Br)cc2c2c1CCCC2
+10,1,CSc1c2ccccc2nc2ccc(Br)cc12
+10,2,CSc1c2ccccc2nc2ccc(Br)cc12
+10,3,CSC1OC(c2ccc(Cl)cc2)C(O)C(O)C1O
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+10,7,O=C1C2=C(OCC2)C(=O)c2ccc(Cl)cc21
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+10,9,O=C1C=CC(=O)c2cc(Cl)ccc21
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+11,7,NC(=O)c1ccccc1C1CC(C=NO)C=CC1CO
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+44,2,Cn1cc(-c2ccc(Oc3ccc(N4CCNCC4=O)cn3)cc2)cn1
+44,3,COc1ccc(C(=O)N2CCC3C(CCCC3NS(C)(=O)=O)C2)cc1Cl
+44,4,COc1ccc(C(=O)N2CCC3C(CCCC3NS(C)(=O)=O)C2)cc1Cl
+44,5,COc1ccc(C(=O)N2CCC3C(CCCC3NS(C)(=O)=O)C2)cc1OC
+44,6,COc1ccc(C(=O)N2CCC3C(CCCC3NS(C)(=O)=O)C2)cc1OC
+44,7,COc1ccc(C(=O)N2CCC3C(CCCC3NS(C)(=O)=O)C2)cc1OC
+44,8,COc1ccc(C(=O)N2CCC3C(CCCC3NS(C)(=O)=O)C2)cc1OC
+44,9,COc1ccc(C(=O)N2CCC3CC(NS(C)(=O)=O)CCC3C2)cc1OC
+44,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,11,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+44,12,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1OC
+44,13,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1OC
+44,14,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1
+44,15,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1
+44,16,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(O)(c4ccccn4)CC3)cc2)cc1
+44,17,Cc1ccc(C)c(Oc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cn3)cc2Cl)c1
+44,18,Cc1ccc(C)c(OC(=O)Nc2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)c1
+44,19,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc3[nH]nc(N)c3cn2)cc1
+44,20,CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
+45,0,c1ccc(-c2nnc(-c3cccc(-c4nnc5n4N=C(c4ccc(-c6cnco6)cn4)CS5)c3)[nH]2)nc1
+45,1,COc1ncccc1-c1nc(C2CC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
+45,2,COc1ncccc1-c1nc(C2CC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
+45,3,COc1ncccc1-c1nc(C2CC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
+45,4,CC1CCCC2(C1)C1(COOC(C)O1)C(C)C1(OC(C)OOC1(C)O)N(Cc1ccc[n+](CCc3ccccc3)c1)C21OC(C)(O)OOC1C
+45,5,CC1CCCC2(C1)C1(COOC(C)O1)C(C)C(O)(C(F)(F)F)N(Cc1ccc[n+](CCc3ccccc3)c1)C21OC(C)(O)OOC1(C)O
+45,6,CC1CCCC2(C1)C1(COOC(C)O1)C(C)C(O)(C(F)(F)F)N(Cc1ccc[n+](CCc3ccccc3)c1)C21OC(C)(O)OOC1(C)O
+45,7,CC1CCC(C(C)C)C(N2CCN(C(=O)CC3Sc4ccccc4-c4sccc43)CC2)C1
+45,8,CC1CCC(C(C)C)C(N2CCN(C(=O)Cc3cc[n+]([O-])cc3)CC2)C1
+45,9,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+45,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+45,11,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+45,12,CCOC(=O)c1[nH]c(C)c(-c2nc3cc(C(F)(F)F)ccc3n2C(C)C)c1C
+45,13,CCOC(=O)c1[nH]c(C)c(-c2nc3cc(C(F)(F)F)ccc3n2C(C)C)c1C
+45,14,CCOC(=O)c1[nH]c(C)c(-c2nc3cc(C(F)(F)F)ccc3n2C(C)C)c1C
+45,15,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+45,16,CCOC(=O)c1nc(C(C)C)n2ccnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c12
+45,17,CCOC(=O)c1nc(C(C)C)n2ccnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c12
+45,18,CCOC(=O)c1nc(C(C)C)n2ccnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c12
+45,19,CCCCS(=O)(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cnc3ccc(C)cn3c2=O)CC1
+45,20,CCCCS(=O)(=O)N1CCN(C(c2cccc(C(F)(F)F)c2)c2nc(-c3ccc(C)cc3)c[nH]2)CC1
+46,0,O=C(Cc1nc2ccccc2o1)NCCc1sc(-c2ccc(F)cc2)nc1-c1ccccc1
+46,1,O=C(Cc1nc2ccccc2o1)NCCc1sc(-c2ccc(F)cc2)nc1-c1ccccc1
+46,2,O=C(CCN1CCOCC1)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+46,3,O=C(CCN1CCOCC1)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+46,4,O=C(CCN1CCOCC1)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+46,5,COC(=O)CC(Cn1ncnn1)(c1ccc(OC)cc1OC)C(c1ccccc1)c1ccc(OC)cc1
+46,6,COC(=O)CC1(Cc2ccccc2)N=C(NC(=O)Cc2ccccc2)OC1=O
+46,7,CC(C)CC(NC(=O)C(C)(C)N)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
+46,8,CC(C)(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
+46,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,11,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,12,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+46,13,CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
+46,14,CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+46,15,CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+46,16,CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+46,17,CC(C)(C)CC(NC(=O)C(C)(C)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+46,18,CC(C)(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+46,19,CC(C)(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+46,20,CC(C)(C)CC(=O)NC(Cc1ccccc1)C(O)CNC(C)(C)c1ccccc1O
+47,0,O=S(=O)(Cc1ccccn1)N1CCCC1c1ccccc1
+47,1,O=S(=O)(Cc1ccccn1)c1ccc(-c2ccccn2)cc1
+47,2,O=S(=O)(Cc1ccc(F)cc1)c1ccc(-c2ccccn2)cn1
+47,3,O=S(=O)(Cc1ccc(F)cc1)c1ccc(-c2ccccn2)cn1
+47,4,O=S(=O)(Cc1ccc(F)cc1)c1ccc(-c2ccccn2)cn1
+47,5,O=S(=O)(Cc1ccc(F)cc1)c1ccc(-c2ccccc2)cn1
+47,6,O=S(=O)(Cc1ccc(F)cc1)c1ccc(-c2ccccc2)cn1
+47,7,O=S(=O)(Cc1cccc(F)c1)c1ccc(-c2ccccc2)cn1
+47,8,O=S(=O)(Cc1cccc(F)c1)c1ccc(-c2ccccc2)cn1
+47,9,O=S(=O)(Cc1ccc(Cl)cc1)Cc1ccccn1
+47,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+47,11,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,12,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,13,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
+47,14,O=C(CCc1cccc(O)c1)Nc1ccccn1
+47,15,O=C(CCc1c(O)cccc1O)Nc1ccccn1
+47,16,O=C(CCc1c(O)cccc1O)Nc1ccccn1
+47,17,O=C(CCC(=O)Nc1ccccc1Cl)Nc1ccccn1
+47,18,O=C(CCC(=O)Nc1ccccc1Cl)Nc1ccccn1
+47,19,O=C(CCC(=O)Nc1ccccc1Cl)Nc1ccccn1
+47,20,O=C(CCC(=O)Nc1ccccc1Cl)Nc1ccccn1
+48,0,O=C1NC(=O)N(OCc2ccccc2)C1CCO
+48,1,O=C(CC1=C(Cc2ccccc2)C(O)C(O)C(=O)O1)NO
+48,2,O=C(CC1=C(c2ccccc2)C(O)C(O)C(=O)O1)NO
+48,3,O=C(CCC(=O)Oc1c(I)cc(I)cc1I)NO
+48,4,O=C(NCCc1ccccc1)Oc1c(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c2c1=O
+48,5,O=C(NCCc1ccccc1)Oc1c(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c2c1=O
+48,6,O=C(NCCc1ccccc1)Oc1cccc([N+](=O)[O-])c1
+48,7,O=C(NCCc1ccccc1)Oc1cccc([N+](=O)[O-])c1
+48,8,O=C(NCCc1ccccc1)Oc1cccc([N+](=O)[O-])c1
+48,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,14,COC(=O)COc1c(C)c(C)c2oc(-c3ccccc3O)cc(=O)c2c1C
+48,15,COC(=O)COc1c(C)c(C)c2oc(-c3ccccc3O)cc(=O)c2c1C
+48,16,COC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
+48,17,COC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
+48,18,COC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
+48,19,COC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
+48,20,COC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
+49,0,CSc1n[nH]c(-c2ccc(O)cc2)n1
+49,1,Oc1cccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
+49,2,Oc1cccc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
+49,3,Oc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,4,Oc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,5,Oc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,6,Oc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,7,Oc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,8,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,11,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,12,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,13,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,14,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,15,COc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,16,COc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,17,COc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,18,COc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,19,COc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+49,20,CCOC(=O)c1cccc(NC(S)=Nc2ccc(Cl)cc2)c1
+50,0,O=C(CCCCCCP(=O)(O)O)NCc1ccco1
+50,1,O=C(CCCCCCP(=O)(O)O)NCc1ccco1
+50,2,O=C(CCCCCCP(=O)(O)O)NCc1ccco1
+50,3,O=C(CCCCCCP(=O)(O)O)NCc1ccco1
+50,4,O=C(CCCCCCP(=O)(O)O)NCc1ccco1
+50,5,O=C(CCCCCCP(=O)(O)O)NCc1ccc(Cl)cc1
+50,6,O=C(CCCCCCP(=O)(O)O)NCc1ccc(Cl)cc1
+50,7,O=C(CCCCCCP(=O)(O)O)NCc1ccc(Cl)cc1
+50,8,O=C(CCCCCCCP(=O)(O)O)NCc1ccc(Cl)cc1
+50,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,14,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+50,15,CCCCCCCCCCCCCCP(=O)(O)CC(N)C(C)C
+50,16,CCCCCCCCCCCCCCP(=O)(O)CC(N)C(C)C
+50,17,CCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
+50,18,CCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
+50,19,CCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
+50,20,CCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
+51,0,CSc1cnc(C(=O)NCC2CCC(CNS(=O)(=O)c3ccc(F)cc3)CC2)cn1
+51,1,CSc1cnc(C(=O)NCC2CCC(CNS(=O)(=O)c3ccc(F)cc3)CC2)cn1
+51,2,CSc1cnc(C(=O)NCC2CCC(CNS(=O)(=O)c3ccc(F)cc3)CC2)cn1
+51,3,CSCc1noc(CNC(=O)C2C3CCC(C3)C2C(=O)O)n1
+51,4,CSCc1noc(CNC(=O)C2C3CCC(C3)C2C(=O)O)n1
+51,5,CSCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1
+51,6,CSCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1
+51,7,O=C(NCC1CCC(C(=O)NC2CC3CCC2C3)CC1)c1cccc(Cl)c1
+51,8,O=C(NCC1CCC(C(=O)NC2CC3CCC2C3)CC1)c1cccc(Cl)c1
+51,9,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+51,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+51,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
+51,12,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC2CCCC2)c1
+51,13,O=C(NCCc1cn(C(=O)c2cccc(F)c2)c2ccccc12)c1cccc(OC(F)(F)F)c1
+51,14,COc1ccc(C(=O)NCCCNC(=O)c2cccc(F)c2F)cc1OC1CCCC1
+51,15,COc1ccc(C(=O)NCC(=O)NCc2cccc(F)c2F)cc1OC
+51,16,COc1ccc(C(=O)NCC(=O)NCc2cccc(F)c2F)cc1OC
+51,17,COc1ccc(C(=O)NCC(=O)NCc2cccc(F)c2F)cc1OC
+51,18,COc1ccc(C(=O)NCC(=O)NCc2cccc(F)c2F)cc1OC
+51,19,COc1ccc(C(=O)NCC(=O)NCc2cccc(F)c2F)cc1OC
+51,20,COc1cccc(C(=O)NCC(=O)NCc2cccc(F)c2F)c1
+52,0,COc1ccc(CN2CC(CSC)n3nc(-c4ccccc4)cc3C2=O)cc1
+52,1,COc1ccc(CN2CC(CSC)n3nc(-c4ccccc4)cc3C2=O)cc1
+52,2,CSCC1CCCN(C(=O)COc2ccc(F)cc2)C1
+52,3,CSCCNS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1
+52,4,O=C(NCc1ccc(F)cc1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
+52,5,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+52,6,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+52,7,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+52,8,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1
+52,9,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+52,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+52,13,O=C(CSc1ccc(F)cc1)NC(=O)NCc1ccc(F)cc1
+52,14,O=C(CSc1ccc(F)cc1)NC(=O)NCc1ccc(F)cc1
+52,15,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,16,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,17,O=C(NCCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+52,18,O=C(CNC(=O)c1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,19,COc1ccccc1NC(=O)CSCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+52,20,COc1ccccc1NC(=O)CSCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,0,CC(C)Cc1ccc(C(=O)NCc2ccco2)cc1
+53,1,CC(C)CCC(=O)Nc1ccc(C(F)(F)F)cc1
+53,2,CC(C)CCC(=O)Nc1ccc(C(F)(F)F)cc1
+53,3,CC(C)CCC(=O)Nc1ccc(C(F)(F)F)cc1
+53,4,CC(C)(C)c1ccc(C(=O)NCC(F)(F)F)cc1
+53,5,CC(C)(C)c1ccc(C(=O)NCC(F)(F)F)cc1
+53,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,13,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,14,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,15,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,16,CCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,17,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+53,18,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+53,19,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+53,20,CCCCCCCC(=O)Nc1ccc(OC(F)(F)F)cc1
+54,0,CC(=O)CCCN1CCOCC1
+54,1,CC(=O)CCN=O
+54,2,CC(=O)CCN=O
+54,3,CC(=O)CCN=O
+54,4,CC(=O)CCN=O
+54,5,CC(=O)CCNCc1ccccc1
+54,6,CC(=O)CCCN1CCOCC1
+54,7,CC(=O)CCCN1CCOCC1
+54,8,CC(=O)CCCN1CCOCC1
+54,9,CCC(C)C(N)Cc1ccccc1
+54,10,CCC(C)C(N)Cc1ccccc1
+54,11,CCC(C)C(N)Cc1ccccc1
+54,12,CCC(C)C(N)Cc1ccccc1
+54,13,CCC(C)C(N)Cc1ccccc1
+54,14,CCC(C)C(N)Cc1ccccc1
+54,15,CCC(C)C(N)Cc1ccccc1
+54,16,CCC(C)C(N)Cc1ccccc1
+54,17,CCC(C)C(N)Cc1ccccc1
+54,18,CCC(C)(CC)C(=O)Nc1ccccc1
+54,19,CCC(C)(CC)C(=O)Nc1ccccc1
+54,20,CCC(C)(C)C(=O)NCc1ccccc1
+55,0,Cc1cc(C)cc(C(=O)NCCc2ccccc2)c1
+55,1,Cc1cc(C)cc(C(=O)NCCc2ccccc2)c1
+55,2,CCOC(=O)C(CC(=O)NCc1ccccc1)Cc1ccccc1
+55,3,CCOC(=O)C(CC(=O)Nc1ccccc1C)Cc1ccccc1
+55,4,CCOC(=O)CC(Cc1ccccc1)C(=O)Nc1ccccc1
+55,5,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1
+55,6,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1
+55,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+55,14,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,15,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,16,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,17,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,18,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,19,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,20,CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
+56,0,c1ccc(-n2ncc(CN3CCCC3Cn3cncn3)n2)c(-c2cnn[nH]2)c1
+56,1,c1ccc(-n2ncc(CN3CCCC3Cn3cncn3)n2)c(-c2cnn[nH]2)c1
+56,2,COc1ccc(N2CCC(Cn3nnn(CCc4ccccc4)c3=O)C2=O)cc1
+56,3,COc1ccc(N2CCC(Cn3nnn(CCc4ccccc4)c3=O)C2=O)cc1
+56,4,COc1ccc(N2CCC(Cn3nnn(CCc4ccccc4)c3=O)C2=O)cc1
+56,5,COc1ccc(N2CCC(CNc3cc(C)nc4nc(C)nn34)C2)cc1
+56,6,COc1ccc(N2CCC(CNc3cc(C)nc4nc(C)nn34)C2=O)cc1
+56,7,COc1ccc(Nc2c(NCCCN(C)C)c(=O)c2=O)cc1
+56,8,COc1ccc(Nc2c(NCCCN(C)C)c(=O)c2=O)cc1
+56,9,CCOc1ccc(N2CCC(CNC(=O)c3sc(-c4ccccc4C)nc3C)C2)cc1
+56,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+56,11,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+56,12,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+56,13,CCOc1ccc(NC(=S)NCCc2csc(N3CCc4ccccc43)n2)cc1
+56,14,CCOc1ccc(NC(=S)NCCc2csc(N3CCc4ccccc43)n2)cc1
+56,15,CCOc1ccc(NC(=S)NCCc2csc(N3CCc4ccccc43)n2)cc1
+56,16,CCOc1ccc(NC(=O)Cn2c(-c3c(Cl)cccc3Cl)nc3c(cnn3CC(C)(C)C)c2=O)cc1
+56,17,CCOc1ccc(NC(=O)Cn2c(-c3c(Cl)cccc3Cl)nc3c(cnn3CC(C)(C)C)c2=O)cc1
+56,18,CCOc1ccc(NC(=O)Cn2c(-c3c(Cl)cccc3Cl)nc3c(cnn3CC(C)(C)C)c2=O)cc1
+56,19,CCOc1ccc(NC(=O)Cn2c(-c3c(Cl)cccc3Cl)nc3c(cnn3CC(C)(C)C)c2=O)cc1
+56,20,CCOc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)cc1
+57,0,O=C(NCCCNC(=S)OCc1ccccc1)OC1CCCCC1
+57,1,O=C(NCCCNC(=S)OCc1ccccc1)OC1CCCCC1
+57,2,O=C(O)CNCC(O)COCc1ccccc1
+57,3,O=C(O)CNCC(O)COCc1ccccc1
+57,4,O=C(O)CNCC(O)COCc1ccccc1
+57,5,O=C(O)CNCC(O)COCc1ccccc1
+57,6,O=C(O)CNCC(O)COCc1ccccc1
+57,7,COC(=O)CCNC(=S)NCC1CCCO1
+57,8,COC(=O)CCNC(N)=NO
+57,9,COC(=O)CCNC(N)=NO
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NCCO
+57,12,COCC(C)NCC(O)COC(C)C
+57,13,COCCCNC(=O)NCCO
+57,14,COCCCNC(=O)NCC(O)c1ccccc1
+57,15,COCCCNC(=O)NCC(O)c1ccccc1
+57,16,COCCCNC(=O)NCC(O)c1ccccc1
+57,17,COCCCNC(=O)NCC(O)c1ccccc1
+57,18,CC(C)(C)OCCNC(=O)NCC(O)c1ccccc1
+57,19,CC(C)(C)OCCNC(=O)NCC(O)c1ccccc1
+57,20,CCCCCCNC(=O)OCC(N)=O
+58,0,CC(Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1
+58,1,CC(Cc1c[nH]c2ccccc12)C(=O)NCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
+58,2,CC(Cc1c[nH]c2ccccc12)C(=O)NCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
+58,3,CC(Cc1c[nH]c2ccccc12)C(=O)NCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
+58,4,CC(Cc1c[nH]c2ccccc12)C(=O)NCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
+58,5,CC(Cc1c[nH]c2ccccc12)C(=O)NCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
+58,6,CCC(CC)c1cc2c(Cl)cc(Cl)cc2n1CCN1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
+58,7,CCC(CC)c1cc2cc(C(=O)NCCC(=O)O)ccc2n1CCN1CCN(c2cccc(Cl)c2)CC1
+58,8,CCC(CC)c1cc2cc(Cl)c(Cl)cc2n1CCN1CCN(c2cccc(OCC(=O)O)c2)CC1
+58,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(C)nc4ccncc43)c2)CC1O
+58,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4c(C)cc(C)nc43)c2)CC1
+58,13,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4c(C)cc(C)nc43)c2)CC1
+58,14,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNC(=O)OCc1ccccc1Cl)n2Cc1ccc(Cl)cc1Cl
+58,15,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCNC(=O)OCc1ccccc1Cl)n2Cc1ccc(Cl)cc1Cl
+58,16,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3cccc(OCCOC)n3)CC2)c1C
+58,17,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3cccc(OCCOC)n3)CC2)c1C
+58,18,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3cccc(OCCOC)n3)CC2)c1C
+58,19,CCC(CC)COc1cc(NC(=O)c2cccc(Nc3nc4cccnc4n3-c3ccc(C(F)(F)F)cc3)c2)c(Cl)cc1Cl
+58,20,CCCC(=O)c1c(O)c(CNCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(O)c(C(c2ccc(C(=O)O)cc2)c2c(O)cc(O)c(C(=O)OC)c2C(=O)O)c1O
+59,0,O=c1c2cc(Nc3nc4ccc(Cl)cc4s3)ccc2[nH]n1CCN1CCOCC1
+59,1,O=c1c2cc(Nc3nc4ccc(Cl)cc4s3)ccc2[nH]n1CCN1CCOCC1
+59,2,O=C(Nc1nc2ccccc2s1)c1csc(-n2c(Cc3ccc(Cl)cc3)noc2=O)n1
+59,3,O=C(Nc1nc2ccccc2s1)c1csc(-n2c(Cc3ccc(Cl)cc3)noc2=O)n1
+59,4,O=C(Nc1nc2ccccc2s1)c1csc(-n2c(Cc3ccc(Cl)cc3)noc2=O)n1
+59,5,CN(C)CCn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+59,6,CN(C)CCn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)ccc21
+59,7,CN(C)CCn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cnc(Nc3ccc(Cl)cc3)nc21
+59,8,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+59,9,CC(NCCn1nc(-c2ccc(Cl)cc2)oc1=O)C(=O)Nc1nc2ccccc2s1
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,13,CC(C)NC(=O)Nc1nc2ccc(-c3cnc(N4CCOCC4)nc3)cc2s1
+59,14,CC(C)NC(=O)Nc1nc2ccc(-c3cnc(N4CCOCC4)nc3)cc2s1
+59,15,CC(C)NC(=O)Nc1nc2cc3nc(NCCN4CCOCC4)sc3cc2s1
+59,16,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1
+59,17,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1
+59,18,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1
+59,19,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1
+59,20,CC(C)NC(=O)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1
+60,0,O=C(Nc1cccc2ccccc12)C1CCOCC1
+60,1,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,2,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,3,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,4,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,5,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,12,COc1ccccc1NC(=S)NC1CCOCC1
+60,13,COc1ccccc1NC(=S)Nc1cccc2ccccc12
+60,14,COc1ccccc1NC(=O)NC(O)c1ccccc1
+60,15,CCN(CC)C(=O)Nc1cccc2ccccc12
+60,16,CCOC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,17,CCOC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,18,CCOC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,19,CCOC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,20,CCOC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+61,0,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,1,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,2,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,3,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,4,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,5,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,6,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,7,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,15,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,16,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,17,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,18,CC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+61,19,CC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+61,20,CC(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1
+62,0,O=c1oc2ccccc2cc1O
+62,1,O=c1oc2ccccc2cc1O
+62,2,O=c1oc2ccccc2cc1O
+62,3,O=C(c1ccco1)N1CCOCC1
+62,4,O=C(c1ccco1)N1CCOCC1
+62,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(O)c1ccccc1Br
+62,13,COc1cc(O)c(Cl)cc1O
+62,14,COc1cc(O)c(Cl)cc1O
+62,15,COc1cc(O)c(Cl)cc1O
+62,16,COc1cc(O)c(Cl)cc1O
+62,17,COc1c(O)c(Cl)c(O)c2occc12
+62,18,COc1c(O)cc(O)c(Cl)c1O
+62,19,CCOC(=O)c1ccccc1O
+62,20,CCOC(=O)c1ccccc1O
+63,0,CC1(CNC2CCCC2)CCCN(CC(F)(F)F)C1
+63,1,CC(CNC1CCCC1)NC(=O)C1(c2cccnc2)CCCC1
+63,2,CC(CNC1CCCC1)NC(=O)C1(c2cccnc2)CCCC1
+63,3,CC(CNC1CCCC1)NC(=O)C1(c2cccnc2)CCCC1
+63,4,CC(CNC1CCCC1)NC(=O)C(c1cccnc1)N(C)C
+63,5,CC(CNC1CCCC1)NC(=O)C(c1cccnc1)N(C)C
+63,6,CC(CNC1CCCC1)NC(=O)C(c1cccnc1)N(C)C
+63,7,CC(CNC1CCCC1)NC(=O)C(c1cccnc1)N(C)C
+63,8,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+63,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+63,12,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+63,13,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+63,14,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+63,15,CCC(N)CNC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
+63,16,CCC(C)NC(=O)NC(C)C(C)C
+63,17,CCCN(CCC)C(=O)NC(C)c1cnn(C)c1
+63,18,CCCN(CCC)C(=O)NC(C)c1cnn(C)c1
+63,19,CCCN(CC)C(=O)CNC(C)=O
+63,20,CCCN(CC)C(=O)CNC(C)=O
+64,0,N=C1NC(=Cc2c[nH]c3ccccc23)C(=O)N1CCCN1CCCCC1
+64,1,Cn1cnc2cc(-c3ccccc3)nc(NCC3CCCO3)c2c1=O
+64,2,Cn1cnc2cc(CN3CCCC3)nc(NCC3CCCO3)c2c1=O
+64,3,Cn1cnc2cc(CN3CCCC3)nc(NCC3CCCO3)c2c1=O
+64,4,CN1CCN(Cc2cc3ccccc3c(-c3nn(C)c(=O)c4ccccc34)c2-c2ccccc2)CC1
+64,5,CN1CCN(Cc2cc3ccccc3c(-c3nn(C)c(=O)c4ccccc34)c2-c2ccccc2)CC1
+64,6,CN1CCN(Cc2cc3ccccc3c(C(=O)Nc3ccc4c(c3)OCCO4)c2O)CC1
+64,7,CN1CCN(Cc2cc3ccc(C(=O)N4CCCC4)cc3s2)CC1
+64,8,CN1CCN(C(=O)Cc2c[nH]c3ccccc23)C(CN2CCc3ccccc32)C1
+64,9,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+64,12,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+64,13,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+64,14,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+64,15,CN1CCN(CCC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)CC1
+64,16,CN1CCN(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)CC1
+64,17,CC(N)=C(C#N)C(=O)CSc1nc2c(C)cccc2[nH]1
+64,18,CC(N)C(=O)NCc1ccc2cc(C(=O)O)sc2c1
+64,19,CC(N)C(=O)NCc1ccc2cc(C(=O)O)sc2c1
+64,20,CC(N)C(=O)NCc1ccc2cc(C(=O)O)sc2c1
+65,0,N=C(N)NN=C1CCc2ccccc21
+65,1,N=C(N)NN=C1CCc2ccccc21
+65,2,N=C(N)NN=C1CCc2ccccc21
+65,3,N=C(N)NN=C1CCc2ccccc21
+65,4,N=C(N)NN=C1CCc2ccccc21
+65,5,CNC(=O)NC1CCCCCCC1
+65,6,CNC(=O)Nc1ccccc1I
+65,7,CNC(=O)Nc1ccccc1I
+65,8,CNC(=O)Nc1ccccc1I
+65,9,CNC(=O)Nc1ccccc1I
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,15,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,16,COC(=O)Nc1nnc(S(N)(=O)=O)s1
+65,17,COC(=O)Nc1nnc(S(N)(=O)=O)s1
+65,18,COC(=O)Nc1nnc(S(N)(=O)=O)s1
+65,19,COC(=O)Nc1nnc(S(N)(=O)=O)s1
+65,20,COC(=O)Nc1nnc(S(N)(=O)=O)s1
+66,0,[N-]=[N+]=CC1SCCCS1
+66,1,[N-]=[N+]=CC1SCCCS1
+66,2,[N-]=[N+]=CC1SCCCS1
+66,3,[N-]=[N+]=CC1SCCCS1
+66,4,[N-]=[N+]=CC1SCCCS1
+66,5,[N-]=[N+]=CC1SCCCS1
+66,6,[N-]=[N+]=CC1SCCCS1
+66,7,[N-]=[N+]=CCCc1ccccc1
+66,8,[N-]=[N+]=CCCc1ccccc1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,O=C(C=Cc1ccccc1)C1SCCCS1
+66,13,O=C(C=Cc1ccccc1)C1SCCCS1
+66,14,O=C(C=Cc1ccccc1)C1SCCCS1
+66,15,O=C(C=Cc1ccccc1)C1SCCCS1
+66,16,COc1c(C)c(C=CC(=O)c2ccccc2)c(OC)c(OC)c1C
+66,17,COc1c(C)c(C=CC(=O)c2ccccc2)c(OC)c(OC)c1C
+66,18,COc1c(C)c(C=CC(=O)c2ccccc2)c(OC)c2c1OCCCO2
+66,19,COc1c(C)c(C)c(OC)c(C=CC(=O)c2ccccc2)c1C
+66,20,COc1c(C)c(C)c(OC)c(C=CC(=O)c2ccccc2)c1C
+67,0,O=C(CSCc1ccccc1Cl)N1CCCC(c2cccnc2)C1
+67,1,O=C(NCCc1cnc[nH]1)C1Cc2ccccc2O1
+67,2,O=C(NCCc1c[nH]cn1)c1ccc(-c2ccccc2Cl)o1
+67,3,O=C(NCCc1c[nH]cn1)c1ccc(-c2ccccc2Cl)o1
+67,4,O=C(NCCc1c[nH]cn1)c1ccc(-c2ccccc2Cl)o1
+67,5,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+67,6,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+67,7,O=C(NCCc1ccccc1Cl)C1CCCN(Cc2ccco2)C1
+67,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,13,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,14,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,15,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,16,COC(=O)CCCNC(S)=Nc1ccccc1Cl
+67,17,COC(=O)CCCNC(S)=Nc1ccccc1Cl
+67,18,COC(=O)CCCNC(S)=Nc1ccccc1Cl
+67,19,COC(=O)CCCNC(S)=Nc1ccccc1Cl
+67,20,COC(=O)CCCNC(S)=Nc1ccccc1Cl
+68,0,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5C(C)C(C)CC(C)C5CCC43C)C12
+68,1,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5C(C)C(C)CC(C)C5CCC43C)C12
+68,2,C=C(C)CN1C(=O)OC(CO)C1c1ccc(F)cc1
+68,3,C=C(C)CN1C(=O)OC(CO)C1c1ccc(F)cc1
+68,4,CC(C)CN(Cc1ccco1)C(=O)c1ccc(F)cc1
+68,5,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,12,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,13,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,14,CC(C)(C)C(=O)NC1CC(C(=O)O)CCC1O
+68,15,CC(C)(C)C(=O)NC1CCC(O)(c2ccc(F)cc2)CC1
+68,16,CC(C)(C)C(=O)NC1CCC(O)(c2ccc(F)cc2)CC1
+68,17,CCC(C)(C)NC(=O)COc1ccc(F)cc1
+68,18,CCC(C)(C)NC(=O)COc1ccc(F)cc1
+68,19,CCC(C)(C)C(=O)Nc1ccc(OC(F)(F)F)cc1
+68,20,CCC(C)(C)C(=O)Nc1ccc(OC(F)(F)F)cc1
+69,0,S=c1[nH]c(CC2CCCCC2)c(-c2ccccc2)[nH]1
+69,1,S=c1oc(CC2CCCCC2)nn1Cc1ccccc1
+69,2,S=c1oc(CC2CCCCC2)nn1Cc1ccccc1
+69,3,S=c1oc(CC2CCCCC2)nn1Cc1ccccc1
+69,4,S=C(Nc1nccs1)SCCc1ccccc1
+69,5,Cc1c(Cc2nccs2)oc2ccccc12
+69,6,Cc1c(CCC(=O)O)oc2ccccc12
+69,7,Cc1c(CCC(=O)O)oc2ccccc12
+69,8,CC1=C(C(=O)C=Cc2ccccc2)C(C)CO1
+69,9,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+69,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+69,14,CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
+69,15,CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
+69,16,CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
+69,17,CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
+69,18,CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
+69,19,CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
+69,20,CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
+70,0,O=C1CC(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCN1CCOCC1
+70,1,O=C1CC(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCN1CCOCC1
+70,2,O=C1C=C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCOCC1
+70,3,O=C1C=C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCOCC1
+70,4,O=C1CC(Cc2ccccc2)(c2ccccc2)CC(=O)C1C(=O)NCc1ccccc1
+70,5,O=C1CC(Cc2ccccc2)(c2ccccc2)CC(=O)C1C(=O)NCc1ccccc1
+70,6,COc1ccc(Br)cc1C(=O)NCCCN(C)C
+70,7,COc1ccc(Br)cc1C(=O)NCCCN(C)C
+70,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,15,COc1ccc(OC)c(C=CC(=O)C(=O)Nc2nncs2)c1
+70,16,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+70,17,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+70,18,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+70,19,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+70,20,COc1ccc(OC)c(CC(=O)NC(C)C(=O)O)c1
+71,0,O=C1C(Nc2ncnc3ccc(-c4cncnc4)cc23)CCN1C1CCN(Cc2ccccc2)CC1
+71,1,COc1cccc(Nc2ncnc3cc(OCC(N)Cc4c[nH]c5ccccc45)c(OC)cc23)c1
+71,2,COc1ccccc1Nc1ncnc2cc(OCC(N)Cc3c[nH]c4ccccc34)c(OC)cc12
+71,3,COc1ccccc1Nc1ncnc2cc(OCC(N)Cc3c[nH]c4ccccc34)c(OC)cc12
+71,4,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(OC)c(OC)c1
+71,5,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(OC)c(OC)c1
+71,6,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(OC)c(OC)c1
+71,7,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(OC)c(OC)c1
+71,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+71,9,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+71,13,COCCNC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
+71,14,COCCNC(=O)Nc1ccc2ncnc(Nc3cccc(S(=O)(=O)N(C)C)c3)c2c1
+71,15,COCCNC(=O)Nc1cccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)c1
+71,16,CCOc1ccccc1NC(=O)Nc1ccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)cc1
+71,17,CCOc1ccccc1NC(=O)Nc1ccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)cc1
+71,18,CCOc1ccccc1NC(=O)NCC(c1ccc(OC)cc1)N(C)C(C)C
+71,19,CCOc1ccccc1NC(=O)NCC(c1ccc(OC)cc1)N(C)C(C)C
+71,20,CCOc1ccccc1NC(=O)NCC(=O)N(C)c1cccc(C(=N)N)c1
+72,0,c1ccc(CNc2nc(-c3cccs3)cs2)cc1
+72,1,c1cnc2c(c1)ccc1cc(Cn3ccnc3)ccc12
+72,2,c1cnc2c(c1)ccc1cc(Cn3ccnc3)ccc12
+72,3,c1ccc(Nc2nc(-c3cccnc3)cs2)cc1
+72,4,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,5,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,7,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,8,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+72,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,13,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+72,14,Clc1cccc(Oc2ccc(Cn3ccnc3)cc2)c1
+72,15,COc1cccc(-c2cc(C(N)=O)cs2)c1
+72,16,COc1cccc(-c2cc(C(N)=O)cs2)c1
+72,17,COc1cccc(-c2cccc(NC(=O)c3cccs3)c2)c1
+72,18,COc1cccc(-c2cccc(NC(=O)c3cccs3)c2)c1
+72,19,COc1cccc(-c2cccc(NC(=O)c3cccs3)c2)c1
+72,20,COc1cccc(-c2cccc(NC(=O)c3cccs3)c2)c1
+73,0,C=Cc1nnc(C2CCN(C(=O)C3CCC3)C2)o1
+73,1,C=Cc1nnc(C2CCN(C(=O)C3CCC3)C2)o1
+73,2,C=Cc1nnc(C2CCN(C(=O)C3CCC3)C2)o1
+73,3,C=Cc1nnc(C(=O)N2CCC3(CCC3)C2)o1
+73,4,C=Cc1nnc(C(=O)N2CCC3(CCC3)C2)o1
+73,5,C=CC(=O)N1CCC(c2nn[nH]n2)C1
+73,6,Cc1nonc1CC(=O)N1Cc2cccnc2C1
+73,7,Cc1nonc1CC(=O)NC1CC1
+73,8,Cc1nonc1CC(=O)NC1CC1
+73,9,Cc1nonc1CC(=O)NC1CC1
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,12,CCCc1nnc(NC(=O)c2cnccc2F)s1
+73,13,CCCc1nnc(NC(=O)c2cnccc2O)s1
+73,14,CCCc1nnc(NC(=O)C2(C)CCC2)s1
+73,15,CCCCN(CC(=O)N1CCCCCC1)C(=O)c1ccco1
+73,16,CCCCN(CC(=O)N1CCCCCC1)C(=O)c1ccco1
+73,17,CCCCNC(=O)C(C)Sc1nc[nH]n1
+73,18,CCCCNC(=O)C(C)Sc1nc2ncccn2n1
+73,19,CCCCNC(=O)C(C)Sc1nc2ncccn2n1
+73,20,CCCCNC(=O)C(C)Sc1nc2ncccn2n1
+74,0,CC1CN(Cc2ccco2)C(C)CN1Cc1ccc(Cl)cc1
+74,1,CC1CN(Cc2ccco2)C(C)CN1Cc1ccc(Cl)cc1
+74,2,CC1CN(Cc2ccco2)C(C)CN1Cc1ccc(Cl)cc1
+74,3,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+74,4,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+74,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,14,CCOC(=O)Nc1cc(Cl)ccc1C(=O)OCC
+74,15,CCOC(=O)NC(C)c1ccc(Cl)cc1Cl
+74,16,CCOC(=O)NC(C)c1ccc(Cl)cc1Cl
+74,17,CCOC(=O)NC(C)c1cc(Cl)ccc1OCc1ccccc1
+74,18,CCOC(=O)NC(C)c1cc(Cl)ccc1OCc1ccccc1
+74,19,CCOC(=O)NC(C)c1cc(Cl)ccc1OCc1ccccc1
+74,20,CCOC(=O)NC(C)c1cc(Cl)ccc1OCC(C)C
+75,0,O=c1nc2c(c[nH]1)CNC1(CCNC(c3c[nH]c4ncccc34)C1Cl)O2
+75,1,O=C1CN=C(c2c(Br)[nH]c3ccccc23)c2cc(Br)ccc2N1
+75,2,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc2N1
+75,3,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc2N1
+75,4,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc2N1
+75,5,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2cc(Br)ccc2N1
+75,6,O=C1CCOC2(C1)CC1(CCN(Cc3ccco3)CC1)NC2COc1ccccn1
+75,7,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccccc21
+75,8,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccccc21
+75,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+75,12,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+75,13,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+75,14,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+75,15,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+75,16,COC1OC(COc2ccc3c(c2)c(Cl)cn3C)C(O)C(O)C1O
+75,17,COc1cc(OC)cc(C2=NCC(=O)Nc3cc4oc(C)cc4cc32)c1
+75,18,COc1cc(OC)cc(C2=NCC(=O)Nc3cc4oc(C)cc4cc32)c1
+75,19,COc1cc(OC)cc(C(=O)Oc2cccc3ccc(C)nc23)c1
+75,20,COc1cc(OC)cc(C(=O)Oc2cccc3ccc(C)nc23)c1
+76,0,CN1CCC2(C=C(c3ccc(C(=O)O)cc3)c3ccccc32)CC1
+76,1,CN1CCc2ccccc2C1C1Cc2ccc(C(=O)O)c(O)c2C1
+76,2,CN1CCc2ccc(O)cc2C1c1cccc2c1-c1ccccc1C2=O
+76,3,CN1CCc2ccc(O)cc2C1c1cccc2c1-c1ccccc1C2=O
+76,4,CN1CCc2ccc(O)cc2C1c1cccc2c1-c1ccccc1C2=O
+76,5,CN1CCc2ccc(O)cc2C1c1cccc2c1-c1ccccc1C2=O
+76,6,CN1c2ccc(-c3ccc(F)cc3)cc2CCC1C(=O)O
+76,7,CN1CCC2CCCC2(C(=O)c2ccc(Oc3ccccc3)cc2)C1
+76,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,12,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+76,13,CCSc1ccccc1C(=O)N1CCC1c1ccc(OC)cc1
+76,14,CCSc1ccccc1C(=O)N1C(c2ccc(OC)cc2)C(C(=O)O)C12CN(S(C)(=O)=O)C2
+76,15,CCSc1ccccc1C(=O)N1CCC1(C)C(=O)O
+76,16,CCSc1ccccc1C(=O)N1CCC1(C)C(=O)O
+76,17,CCSc1ccccc1C(=O)N1CCC1(C)C(=O)O
+76,18,CCSc1ccccc1C(=O)N(C)c1ccc(C)c(C)c1
+76,19,CCSc1ccccc1C(=O)N(C)c1ccc(C)c(C)c1
+76,20,CCSc1ccccc1C(=O)N(C)c1ccc(C)c(C)c1
+77,0,O=c1c2ccccc2[nH]c(=S)n1CCCOc1ccccc1
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+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
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+77,17,COc1c(C)cccc1NC(=O)C(=NNCc1ccccc1)C(C)=O
+77,18,COc1c(C)cccc1NC(=O)C(=NNCc1ccccc1)C(C)=O
+77,19,CCOC(=O)CN=C(S)NCC(C)c1ccccc1
+77,20,CCOC(=O)CN=C(S)NCC(C)c1ccccc1
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+78,2,O=C1NC(=O)C(=Cc2ccc(C(F)(F)F)cc2OCCCN2CCC3(CC2)OCCO3)C(=O)N1
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+79,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
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+79,14,O=C(NN=Cc1ccccc1O)Nc1ccc(Cl)cc1
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+82,9,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+82,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,12,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
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+82,14,CCC(C)C(NC(=O)c1cccc(-n2cc(-c3ccccc3)[nH]c2=O)c1)C(=O)O
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+83,1,C1=Cc2cn3c(nc2NC1)nc1nc(NCC2CCCC2)ncc13
+83,2,O=c1c2cnn(Cc3ccccc3)c2sn1CC1CCCN1Cc1cccnc1
+83,3,O=c1c2cnn(-c3ccccc3)c2sn1CC1CCCN1Cc1cccnc1
+83,4,O=c1c2cnn(-c3ccccc3)c2sn1CC1CCCN1Cc1cccnc1
+83,5,O=c1ccsn1Cc1nnc(CN2CCCC2)n1C1CC1
+83,6,O=c1ccsn1Cc1nnc(CN2CCOCC2)n1-c1ccccc1
+83,7,O=c1ccsn1Cc1nnc(CN2CCOCC2)n1-c1ccccc1
+83,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,11,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
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+83,13,COc1ccc2nc(NCC(C)C)c(NCCN(C)C)nc2c1
+83,14,COc1ccc2nc(NC(=O)CCn3ccnc3C)sc2c1
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+84,0,O=C1OC(CN2CCOCC2)c2ccc(O)cc21
+84,1,O=C(CN1CCC2(CC1)OCCO2)c1ccc2c(c1)OCO2
+84,2,O=C(CN1CCC2(CC1)OCCO2)c1ccc2c(c1)OCO2
+84,3,O=C(CN1CCC2(CC1)OCCO2)c1ccc2c(c1)OCO2
+84,4,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+84,5,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+84,6,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+84,7,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+84,8,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+84,9,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+84,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,11,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+84,12,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1
+84,13,O=C(COc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
+84,14,N#CC(=Cc1ccc(O)c(O)c1)C(N)=O
+84,15,N#CC(=Cc1ccc(O)c(O)c1)C(N)=O
+84,16,N#CC(=Cc1ccc(O)c(O)c1)C(N)=O
+84,17,N#CC(=Cc1ccc(O)c(O)c1)C(N)=O
+84,18,N#CC(=Cc1cc(O)cc(O)c1)C(N)=O
+84,19,N#CC(=Cc1cc(O)cc(O)c1)C(N)=O
+84,20,CC(C)(C)OC(=O)NC(C#N)COc1ccc(F)cc1
+85,0,CN(Cc1cccc2cccnc12)C1CCCc2ccccc21
+85,1,CN(Cc1cccc2cccnc12)C1CCCc2ccccc21
+85,2,CNC(=O)c1cncc(Oc2ccccc2)n1
+85,3,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,4,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,5,CNC(=O)c1ccc(OCc2ccccc2)cn1
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+85,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
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+85,12,CNC(=O)CCn1cc(OC)cn1
+85,13,CNC(=O)CCn1cc(OC)cn1
+85,14,CC(C)CNc1nc(O)c2sccc2n1
+85,15,CC(C)CNC(=O)c1cc(O)ccn1
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+86,1,c1ccc2c(c1)N=C(c1ccc(OCCN3CCCCC3)cc1)OC21CCCCC1
+86,2,c1cc(OCCN2CCCCC2)cc(C2=Nc3ccccc3C3(CCCCC3)O2)c1
+86,3,c1ccc2c(c1)-c1cc3c(cc1C2OCCCN1CCCCC1)OCO3
+86,4,c1ccc2c(c1)-c1cc3c(cc1C2OCCCN1CCCCC1)OCO3
+86,5,CC1CCC2(CC1)C(CNC(=O)c1ccccc1)CC1(CCC(O)C1)C2(O)c1cccc(O)c1
+86,6,CC1CCC2(CN3CCN(Cc4ccccc4)C3=O)CCC3(C)C(=CCC4C5C(C)C(C)C(C)C(O)C5CCC43C)C2C1C
+86,7,CC1CCC(C(NC2CCCC2)c2cccc(C#N)c2)C2CC(=O)C=C12
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+86,9,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
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+86,11,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+86,12,CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3OC)N(C)C2=O)cc1
+86,13,CCOc1ccc(-n2nnnc2C(c2ccccc2)N2CCC(OCc3ccccc3)CC2)cc1
+86,14,CCOc1ccc(-n2nnnc2C(c2ccccc2)N2CCC(OCc3ccccc3)CC2)cc1
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+97,2,C=NNc1cnccn1
+97,3,C=NNc1cnccn1
+97,4,C=NNc1cnccn1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..0f21f69f8834da6c118b61088152b3d150d36ccf
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_7.csv
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+12,11,CN=C(S)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)cc1
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+12,15,CN=C(S)Nc1ccc(C(=O)NC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)O)cc1
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+13,0,O=C(OCc1c[nH]cn1)OC(c1ccccc1)c1ccccc1
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+13,2,O=C(OC(c1ccccc1)c1ccccc1)c1c(Cl)nc(-c2ccccc2)c(O)c1S
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+13,4,O=C(OC(c1ccccc1)c1ccccc1)c1c(Cl)nc(-c2ccccc2)c(O)c1S
+13,5,O=C(Oc1ccccc1)C(CS)Cc1ccccc1
+13,6,O=C(Oc1ccccc1)C(CS)Cc1ccccc1
+13,7,O=C(Oc1ccccc1)C(CS)Cc1ccccc1
+13,8,O=C(Oc1ccccc1)C(CS)Cc1ccccc1
+13,9,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+13,10,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
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+14,0,CC(OC(=O)C1=COCCO1)C(=O)c1ccccc1Cl
+14,1,CON=C(C(=O)OC)c1ccccc1COc1ccccn1
+14,2,CON=C(C(=O)OC)c1ccccc1COc1ccccn1
+14,3,CON=C(C(=O)OC)c1ccccc1COc1ccccn1
+14,4,CON=C(C(=O)OC)c1ccccc1COc1cccc(Cl)n1
+14,5,CN1CCN(C(=O)c2ccc(-c3c(Cl)cccc3Cl)o2)CC1
+14,6,CN1CCN(C(=O)c2ccc(-c3c(Cl)cccc3Cl)o2)CC1
+14,7,CN1CCN(C(=O)c2ccc(-c3c(Cl)cccc3Cl)o2)CC1
+14,8,CN1CCN(C(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)CC1
+14,9,CN1CCN(C(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)CC1
+14,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+14,11,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1ccco1
+14,12,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C1CC2(CCCCC2)CC2(CCCCC2)C1
+14,13,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C(=O)N1CCOCC1
+14,14,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C(=O)N1CCOCC1
+14,15,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)C(=O)N1CCOCC1
+14,16,CSc1nc(C(=O)NN=Cc2ccc3c(c2)OCO3)cs1
+14,17,CSc1nc(C(=O)NN=Cc2ccc3c(c2)OCO3)cs1
+14,18,CSc1nc(C(=O)NN=Cc2ccc3c(c2)OCO3)cs1
+14,19,CSc1nc(C(=O)NN=Cc2ccc3c(c2)OCO3)cs1
+14,20,CSc1nc(C(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])s1
+15,0,CCOC(=O)c1cnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)nc1OC
+15,1,CCOC(=O)c1cnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)nc1OCC
+15,2,CCOC(=O)c1nc(Nc2ccccc2Cl)c2ccccc2n1
+15,3,CCOC(=O)c1nc(Nc2ccccc2Cl)c2ccccc2n1
+15,4,CC(C)(C)n1nc2c(c1NC(=O)c1ccco1)CS(=O)(=O)C2
+15,5,CC(C)COc1nc(N)nc2c1ncn2C1CCCO1
+15,6,CC(C)CNS(=O)(=O)c1ccccc1-n1cccn1
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+15,12,CC(C)CNC(=O)c1cnc2ccccc2c1O
+15,13,CC(C)CN1C(=O)C(O)=C(C(=O)O)C1c1ccncc1
+15,14,COc1ccc(C(=O)CN2C3(C=CS2(=O)=O)CCCC(O)C3O)c(OC)c1
+15,15,COc1ccc(C(=O)CN2C3(C=CS2(=O)=O)CCCC(O)C3O)c(OC)c1
+15,16,COc1ccc(C(=O)CN2C3(C=CS2(=O)=O)CCCC(O)C3O)c(OC)c1
+15,17,O=C(C=Cc1ccccc1F)Nc1c(-c2ccncc2)[nH][nH]c1=O
+15,18,O=C(Cc1c(F)cccc1Cl)Nc1ccc2c[nH]nc2c1
+15,19,O=C(Cc1c(F)cccc1Cl)Nc1ccc2c[nH]nc2c1
+15,20,O=C(Cc1c(F)cccc1Cl)Nc1ccc2c[nH]nc2c1
+16,0,CCCCCOC(C)CS(=O)(=O)O
+16,1,CCCCCCOC(=O)c1cccs1
+16,2,CCCCCCOC(=O)c1cccs1
+16,3,CCCCCCOC(=O)c1cccs1
+16,4,CCCCCCOC(=O)c1cccs1
+16,5,CCCCCCOC(=O)Cc1cccs1
+16,6,CCCCCCCOC(=O)c1ccco1
+16,7,CCCCCCCOC(=O)c1ccco1
+16,8,CCCCCCCOC(=O)c1ccco1
+16,9,CCCCCCCCOS(C)(=O)=O
+16,10,CCCCCCCCOS(C)(=O)=O
+16,11,CCCCCCCCOC(=O)c1ccco1
+16,12,CCCCCCCCOC(=O)C1CCCS1(=O)=O
+16,13,CCCCCCCCOC(=O)C1CCCS1(=O)=O
+16,14,CCCCCCCCOC(=O)C1CCCS1(=O)=O
+16,15,CCCCCCCCCOC(=O)c1ccco1
+16,16,CCCCCCCCCCOS(C)(=O)=O
+16,17,CCCCCCCCCCOS(C)(=O)=O
+16,18,CCCCCCCCCCOS(C)(=O)=O
+16,19,CCCCCCCCCCOC(=O)C1CCCCCCC1
+16,20,CCCCCCCCCC(=O)OCc1cc2ccccc2o1
+17,0,CCCCOc1ncnc2c1ncn2Cc1ccc(C)c(C)c1
+17,1,CCCCOc1ncnc2c1ncn2Cc1ccc(C)c(C)c1
+17,2,CCCc1nc(-c2ccc(N(C)c3ncncc3C)cc2)no1
+17,3,CCCc1nc(-c2ccc(N(C)c3ncncc3C)cc2)no1
+17,4,CCCc1nc(-c2ccc(N(C)c3ncncc3C)cc2)no1
+17,5,CCCc1nc(-c2ccc(N(C)c3ncncc3C)cc2)no1
+17,6,CCCCc1nnc2n1-c1nc(-c3ccc(Cl)cc3)ncc1CC2
+17,7,CCCCc1nnc(-c2nn(C)c(C)c2Cl)n1Cc1ccccc1
+17,8,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+17,9,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+17,10,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
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+47,6,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+47,7,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+47,8,O=C(Cc1cccc(Cl)c1)Nc1ccccn1
+47,9,O=C(CCc1cccc(Cl)c1)Nc1ccccn1
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+59,2,CC(N)CNc1c(Nc2ccc(-c3nc[nH]n3)c(Cl)c2)c(=O)c1=O
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+59,12,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+59,13,CN(C)CCNc1c(Nc2ccc(-c3n[nH]c(=S)o3)cc2)c(=O)c1=O
+59,14,CN(C)CCNc1c(Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
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+60,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
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+61,3,Cc1csc2nc(-c3ccc(Cl)cc3)cn12
+61,4,Cc1csc2nc(-c3ccc(Cl)cc3)cn12
+61,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O
+61,15,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,16,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,17,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,18,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,19,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,20,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+62,0,CCOC(=O)Oc1c(Cl)cccc1Cl
+62,1,CCOC(=O)c1ccco1
+62,2,COc1cc(O)c(Cl)cc1O
+62,3,COc1cc(O)c(Cl)cc1O
+62,4,COc1cc(O)c(Cl)cc1O
+62,5,COc1cc(O)c(Cl)cc1O
+62,6,COc1cc(O)c(Cl)cc1O
+62,7,COc1cc(O)c(Cl)cc1O
+62,8,COc1cc(O)c(Cl)cc1O
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,13,O=C(c1ccco1)N1CCOCC1
+62,14,O=C(c1ccco1)N1CCOCC1
+62,15,O=C(c1ccccc1Cl)N1CCOCC1
+62,16,O=C(c1ccccc1Cl)N1CCOCC1
+62,17,O=C(c1ccccc1Cl)N1CCOCC1
+62,18,O=C(c1ccccc1Br)N1CCOCC1
+62,19,O=C(c1ccccc1Br)N1CCOCC1
+62,20,O=C(c1ccccc1Br)N1CCOCC1
+63,0,CCC(N)C(O)CNC(C)(C)C
+63,1,CCC(N)C(O)CNC(C)(C)C
+63,2,CCC(N)C(O)CNC(C)(C)C
+63,3,CCC(N)C(O)CNC(C)(C)C
+63,4,CCC(N)C(O)CNC(C)(C)C
+63,5,CCC(N)CNC(c1cccnc1)C(F)(F)F
+63,6,CCC(N)CNC(c1cccnc1)C(F)(F)F
+63,7,CCC(N)CNC(c1cccnc1)C(F)(F)F
+63,8,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+63,9,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+63,12,CC1CCC2CCCCC12C(C)CNC(=O)NCC(F)(F)F
+63,13,CC(CNCC(F)(F)F)NC(=O)c1[nH]nc2c1CCC2
+63,14,CC(CNCC(F)(F)F)NC(=O)c1[nH]nc2c1CCC2
+63,15,CC(CNCC(F)(F)F)NC(=O)C1CCCc2ccccc21
+63,16,CC(CNC1CCCC1)NC(=O)C1(C#N)CCCCC1
+63,17,CC(CNCC(F)(F)F)NC(=O)C1CCCC2(CCCC2)C1
+63,18,CC(CNCC(F)(F)F)NC(=O)C1Cc2ccccc2C1
+63,19,CC(CNCC(F)(F)F)NC(=O)C1CC2CCC1C2
+63,20,NCCCNC(=O)NCC(F)(F)F
+64,0,CC(N)=NNc1nc(-c2cccc(C(F)(F)F)c2)cs1
+64,1,CC1CN(CC(=O)Nc2ccc3c(c2)OCCO3)CC(C)N1
+64,2,CC1CN(CC(=O)Nc2ccc3c(c2)OCCO3)CC(C)N1Cc1ccccn1
+64,3,CC1CN(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN1C1CCCCC1
+64,4,CC1CN(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN1C1CCCCC1
+64,5,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+64,6,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+64,7,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+64,8,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
+64,9,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+64,12,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+64,13,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+64,14,CN1C2CCC1C(=O)N(CCCNc1c3ccccc3nc3ccccc13)C2
+64,15,CN1C2CCC1C(=O)N(CCCNc1c3ccccc3nc3ccccc13)C2
+64,16,CN1CCNC(=O)C1CC(=O)NC1c2ccccc2-c2ccccc21
+64,17,CN1CCNC(=O)C1CC(=O)NC1c2ccccc2-c2ccccc21
+64,18,CN1CCNC(=O)C1CC(=O)NC1c2ccccc2-c2ccccc21
+64,19,CN1CCNC(=O)C1CC(=O)NC1c2ccccc2-c2ccccc21
+64,20,NNC(=O)c1oc2ccccc2c1CN1CCCC1CN1CCCCC1
+65,0,COC(=O)Nc1ccccc1[N+](=O)[O-]
+65,1,COC(=O)Nc1ccccc1[N+](=O)[O-]
+65,2,COC(=O)Nc1ccccc1[N+](=O)[O-]
+65,3,CNC(=O)Oc1ccccc1[N+](=O)[O-]
+65,4,CNC(=O)Oc1ccccc1[N+](=O)[O-]
+65,5,CNC(=O)Oc1ccccc1[N+](=O)[O-]
+65,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1I
+65,12,CNC(=O)Nc1ccccc1I
+65,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+65,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+65,15,O=C(NC1CCCCCCC1)c1ccccc1F
+65,16,O=C(Nc1nc2c(F)cccc2s1)c1cc2ccccc2o1
+65,17,O=C(Nc1nc2c(F)cccc2s1)c1cc2ccccc2o1
+65,18,N=C(N)Nc1nsc2c(F)cccc12
+65,19,N=C(N)Nc1nsc2c(F)cccc12
+65,20,N=C(N)Nc1nsc2c(F)cccc12
+66,0,S=C(NCCc1ccccc1)NCc1ccccc1
+66,1,S=C(NCCc1ccccc1)NCc1ccccc1
+66,2,S=C(NCCc1ccccc1)NCc1ccccc1
+66,3,S=C(NCCc1ccccc1)NCc1ccccc1
+66,4,S=C(NCCc1ccccc1)NCc1ccccc1
+66,5,S=C(NCCc1ccccc1)NCc1ccccc1
+66,6,S=C(NCCc1ccccc1)NCc1ccccc1
+66,7,C=C(C=CCC(C)C)c1ccccc1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,O=C(C=Cc1ccccc1)C1SCCCS1
+66,13,O=C(C=Cc1ccccc1)C1SCCCS1
+66,14,O=C1CC(CCc2ccccc2)=C1NO
+66,15,O=C1CC(CCc2ccccc2)=C1NO
+66,16,O=c1oc2ccccc2cc1CCc1ccccc1
+66,17,O=c1oc2ccccc2cc1CCc1ccccc1
+66,18,O=c1oc2ccccc2cc1CCc1ccccc1
+66,19,N=c1oc2ccccc2cc1CCCc1ccccc1
+66,20,N=c1oc2ccccc2cc1CCCCN
+67,0,COC(=O)CCN1CCN(C(C)C)CC1
+67,1,COC(=O)CCN1CCN(C(C)C)CC1
+67,2,COC(=O)CCN1CCN(C(C)C)CC1
+67,3,COC(=O)CCN1CCN(C(C)C)CC1
+67,4,COC(=O)CCN1CCN(Cc2ccccc2Cl)CC1
+67,5,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,6,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+67,7,CS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+67,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+67,13,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,14,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,15,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,16,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,17,O=C(CCc1ccccc1Cl)NCc1ccco1
+67,18,O=C(CCc1ccccc1Cl)NCCSc1nc2ccccc2o1
+67,19,O=C(CCc1ccccc1Cl)NCCSc1nc2ccccc2o1
+67,20,O=C(CCc1ccccc1Cl)NCC1COc2ccccc2O1
+68,0,CCC(C)(O)C(=O)Nc1ccc(C(F)(F)F)cc1
+68,1,CCC(C)(O)C(=O)Nc1ccc(C(F)(F)F)cc1
+68,2,CCC(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,3,CCC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,13,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,14,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,15,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,16,CC(C)(C)C(=O)NC1CC(C(=O)O)CC(N)C1O
+68,17,CC(C)(C)C(=O)NC1CC(C(=O)O)CC(N)C1O
+68,18,C=C(C)COC(=O)CNC(=O)c1ccc(F)cc1
+68,19,C=C(C)COC(=O)CNC(=O)c1ccc(F)cc1
+68,20,C=C(C)CC(=O)NC1CCC2(C)C3CCC4C(=O)C(C)CC4C3CCC2(O)C1
+69,0,CCOC(=O)c1sc(-c2ccccc2)nc1C
+69,1,CCOC(=O)c1sc(-c2ccccc2)nc1C
+69,2,CCOC(=O)c1sc(-c2ccccc2)nc1C
+69,3,CCOC(=O)c1sc(-c2ccccc2)nc1C
+69,4,CCOC(=O)c1sc(-c2ccccc2)nc1C
+69,5,CCOC(=O)c1sc(Cc2ccccc2)nc1C
+69,6,CCOC(=O)c1c(CC)sc2ccccc12
+69,7,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+69,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+69,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+69,13,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,14,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,15,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,16,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,17,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,18,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,19,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,20,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+70,0,COc1cccc(OC)c1C(=O)Nc1nnc(C(C)C)s1
+70,1,COc1cccc(OC)c1C(=O)Nc1nnc(C(C)C)s1
+70,2,COc1cccc(OC)c1C(=O)Nc1nnc(C(C)C)s1
+70,3,COc1cccc(OC)c1C(=O)Nc1nnc(C(C)C)s1
+70,4,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+70,5,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+70,6,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+70,7,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+70,8,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+70,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,13,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2N(C)C)c1
+70,14,COc1ccc(C=CC(=O)C=C(O)C=Cc2ccccc2)c(OC)c1
+70,15,O=C(NCc1ccccc1C(=O)O)c1cn(Cc2ccccc2)nn1
+70,16,O=C(NCc1ccccc1C(=O)O)c1cn(Cc2ccccc2)nn1
+70,17,O=C(NCc1ccccc1C(=O)O)c1cn(Cc2ccccc2)nn1
+70,18,O=C(NCc1ccccc1C(=O)O)c1cn(Cc2ccccc2)nn1
+70,19,O=C(C=Cc1ccccc1)NCCC1C(=O)CCCC1=O
+70,20,O=C(NCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
+71,0,CCOc1ccccc1NC(=O)N(Cc1ccc(Cl)cc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
+71,1,CCOc1ccccc1NC(=O)N(Cc1ccc(Cl)cc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
+71,2,CCOc1ccccc1NC(=O)N(Cc1ccc(C)cc1)C1CCN(C(C)C)CC1
+71,3,CCOc1ccccc1NC(=O)N(Cc1ccc(C)cc1)C1CCN(C(C)C)CC1
+71,4,CCOc1ccccc1NC(=O)N(Cc1ccc(C)cc1)C1CCN(C(C)C)CC1
+71,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ncccn2)C3)cc1
+71,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ncccn2)C3)cc1
+71,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(c2ncccn2)C3)cc1
+71,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+71,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+71,12,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+71,13,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+71,14,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+71,15,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)c1
+71,16,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)c1
+71,17,COc1ccc(NC(=O)c2cc(=O)n(CC(=O)Nc3cccc(OC)c3)c3ccccc23)cc1
+71,18,COc1cccc(NC(=O)Cn2c3c(c4cc(NC(=O)C(C)C)ccc42)CC(O)CC3)c1
+71,19,COc1ccc(CNC(=O)C2(C)C=CC(=O)N2CC(=O)Nc2cccc(OC)c2)cc1
+71,20,COc1ccc(CNC(=O)C2(C)C=CC(=O)N2CC(=O)Nc2cccc(OC)c2)cc1
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+72,1,c1ccc(SC(c2ccccc2)c2ccccc2)cc1
+72,2,Clc1ccccc1Oc1ccc(-c2cccs2)cc1
+72,3,Clc1ccccc1Oc1ccc(-c2cccs2)cc1
+72,4,Clc1ccccc1Oc1ccc(-c2cccs2)cc1
+72,5,Clc1cccc(-n2cc(-c3ccccc3)cn2)c1
+72,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,9,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+72,12,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+72,13,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+72,14,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+72,15,O=C1C=C(c2ccc(-n3ccnc3)cc2)c2ccccc2C1=O
+72,16,O=C1C=C(c2ccc(Nc3ccccc3)cc2)c2ccccc2C1=O
+72,17,O=C1C=C(c2ccc(Nc3ccccc3)cc2)c2ccccc2C1=O
+72,18,O=C1C=C(c2ccc(Nc3ccccc3)cc2)c2ccccc2C1=O
+72,19,c1ccc(CNc2nc(-c3cccs3)cs2)cc1
+72,20,c1ccc(CNc2nc(-c3cccs3)cs2)cc1
+73,0,CCCN(Cc1nnc(C)o1)S(C)(=O)=O
+73,1,CCCN(Cc1nnc(C)o1)S(C)(=O)=O
+73,2,CCCN(Cc1nnc(C)o1)S(C)(=O)=O
+73,3,CCCN(Cc1nnc(C)o1)S(C)(=O)=O
+73,4,CCCC(=O)Nc1cc(Cl)nc(C)n1
+73,5,CCCC(=O)Nc1nnc(S(C)(=O)=O)s1
+73,6,CCCC(=O)Nc1nnc(C(F)(F)F)s1
+73,7,CCCC(=O)Nc1nnc(C(F)(F)F)s1
+73,8,CCCc1nnc(NC(=O)c2c(Cl)nc3ccccc3c2O)s1
+73,9,Cc1nonc1CC(=O)NC1CC1
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,CCN(CC)Cc1nccnc1OC(C)C
+73,12,CCN(CC)Cc1nccnc1OC(C)C
+73,13,CC(C)Cn1nnc(C(=O)N2CCCC2F)n1
+73,14,CC1=NOC2=CCCN(CCC(C)C)C(=O)C21
+73,15,C=CC(=O)NCC1CC(C)(C)C(C)(C)C1(C)C
+73,16,C=CC(=O)NCC1CC(C)(C)C(C)(CCl)C1(C)C
+73,17,C=CC(=O)NCc1nccnc1Cl
+73,18,NCCCCN(C(=O)c1cnccn1)C1CC1
+73,19,NCCCCNC(=O)c1cnc(Cl)cn1
+73,20,NCCCCNC(=O)c1cnc(Cl)cn1
+74,0,CCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
+74,1,CCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
+74,2,CCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
+74,3,CCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
+74,4,CCS(=O)(=O)Nc1cc(Cl)c(C(C)C)cc1Cl
+74,5,CCS(=O)(=O)Nc1cc(Cl)c(C(C)C)cc1Cl
+74,6,CCS(=O)(=O)Nc1cc(Cl)c(C(C)C)cc1OC
+74,7,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+74,8,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+74,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,12,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,13,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,14,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,15,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,16,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,17,CCS(=O)(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+74,18,CCS(=O)(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+74,19,CCS(=O)(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+74,20,CCS(=O)(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
+75,0,COC1CCCOC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2CO
+75,1,COC1CCCOC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2Cc1ccccc1
+75,2,COC1CCCOC12CCN(S(=O)(=O)c1ccc(C)cc1Cl)CC2
+75,3,COC1CCCOC12CCN(Cc1ccc(C)o1)CC2
+75,4,COC1CCCOC12CCN(Cc1ccc(C)o1)CC2
+75,5,COC1CCCOC12CCN(Cc1ccc(C)o1)CC2
+75,6,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+75,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,9,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccc(Br)cc21
+75,12,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccc(Br)cc21
+75,13,O=C1CC2(CCN(Cc3cc4cc(Cl)ccc4o3)CC2)Oc2ccc(Br)cc21
+75,14,O=C1CCOC2(C1)CC1(CCN(Cc3ccco3)CC1)NC2COc1ccccn1
+75,15,O=C1CC(c2[nH]c3ccccc3c2Br)Oc2cc(O)cc(O)c21
+75,16,O=C1CC(c2[nH]c3ccccc3c2Br)Oc2cc(O)cc(O)c21
+75,17,O=C1CC(c2[nH]c3ccccc3c2Br)Oc2cc(O)cc(O)c21
+75,18,O=C1c2cc(Cl)ccc2OC2OC(c3c[nH]c4ccccc34)=CC(c3c[nH]c4ccc(Br)cc34)C12
+75,19,O=C1c2ccc(O)cc2OC2OC(c3c[nH]c4ccccc34)=CC(c3c[nH]c4ccc(Br)cc34)C12
+75,20,O=C1c2ccc(O)cc2OC2OC(c3c[nH]c4ccccc34)=CC(c3c[nH]c4ccc(Br)cc34)C12
+76,0,CCS(=O)(=O)c1ccc2c(c1)NC1C=CCC1C2c1ccc(OC)cc1
+76,1,CCS(=O)(=O)c1ccc2c(c1)NC1C=CCC1C2c1ccc(OC)cc1
+76,2,CCS(=O)(=O)c1ccc2c(c1)NC1C=CCC1C2c1ccc(OC)cc1
+76,3,CCS(=O)(=O)c1ccc2c(c1)NC1C=CCC1C2c1ccc(OC)cc1
+76,4,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,5,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,6,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,7,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,8,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)O)cc1
+76,9,CC1Cc2cc3c(cc2C(C)N1)C(=O)c1c(cnn1Cc1ccccc1)C3=O
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,15,CN1c2ccc(-c3ccc(F)cc3)cc2CCC1C(=O)O
+76,16,CN1c2ccc(-c3ccc(F)cc3)cc2CCC1C(=O)O
+76,17,CN1CCc2cc(O)c(O)cc2C1c1ccc(C(=O)O)cc1
+76,18,CN1CCc2cc(O)c(O)cc2C1c1ccc(C(=O)O)cc1
+76,19,Cn1c(-c2ccc(C(=O)O)cc2)cc2cc(O)ccc21
+76,20,Cn1c(-c2ccc(C(=O)O)cc2)c(C=O)c2cc(O)ccc21
+77,0,CCOC(=O)C=NNC(=S)Nc1ccc(C)cc1
+77,1,CCOC(=O)C=NNC(=S)Nc1ccc(C)cc1
+77,2,COc1ccccc1N=C(S)NNC(=S)NCc1ccccc1
+77,3,COc1ccccc1N=C(S)NNC(=S)NCc1ccccc1
+77,4,COc1ccccc1N=C(S)NNC(=O)Cc1ccc(Cl)cc1
+77,5,COc1ccccc1NC(=S)NN=Cc1ccc(C(C)C)cc1
+77,6,COc1ccccc1NC(=S)NN=Cc1ccc(C(C)C)cc1
+77,7,COc1ccccc1NC(=S)NN=Cc1ccc(C(C)C)cc1
+77,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,12,O=C(NCCc1nncn1-c1ccccc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
+77,13,O=C(NCCCN1CCN(c2ccccc2)CC1)C(=Cc1ccccc1)c1ccccc1
+77,14,O=C(CN=C(S)NCCc1ccccc1)NN=Cc1ccc(Cl)cc1
+77,15,O=C(CN1CCCC1C(=O)O)NN=Cc1ccc([N+](=O)[O-])cc1
+77,16,O=c1cc(CNCC(O)c2ccccc2)c2cc([N+](=O)[O-])ccc2o1
+77,17,O=c1cc(CNCC(O)c2ccccc2)c2cc([N+](=O)[O-])ccc2o1
+77,18,O=c1cc(CNCC(O)c2ccccc2)c2cc([N+](=O)[O-])ccc2o1
+77,19,O=c1cc(CNCC(O)c2ccccc2)c2cc([N+](=O)[O-])ccc2o1
+77,20,O=c1cc(CNCC(O)c2ccccc2)c2cc([N+](=O)[O-])ccc2o1
+78,0,COc1ccccc1CN(C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1)C1CCN(Cc2ccccc2)CC1
+78,1,COc1ccccc1CN(C(=O)c1cccc(C(F)(F)F)c1)C1CCN(Cc2ccc(Br)cc2)CC1
+78,2,COc1ccc(Nc2ncc3c(n2)n(Cc2ccccc2OC)c(=O)n3Cc2cccc(C(C)(C)C)c2)c(OC)c1
+78,3,COc1ccc(Nc2ncc3c(n2)n(Cc2ccccc2OC)c(=O)n3Cc2cccc(C(C)(C)C)c2)c(OC)c1
+78,4,COc1ccccc1CN1C(=O)N(Cc2cccc(C(=O)O)c2)C(=O)C1(C)c1ccc(C(F)(F)F)cc1
+78,5,COc1ccccc1CN1C(=O)N(Cc2cccc(C(=O)O)c2)C(=O)C1(C)c1ccc(C(F)(F)F)cc1
+78,6,COc1ccccc1CN1C(=O)N(Cc2cccc(C(=O)O)c2)C(=O)C1C(C)c1ccc(Cl)cc1Cl
+78,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1
+78,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1
+78,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+78,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+78,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCCOc2cccc(-c3nc4ccccc4[nH]3)c2)C1
+78,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCCOc2cccc(-c3nc4ccccc4[nH]3)c2)C1
+78,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCCOc2cccc(-c3nc4ccccc4[nH]3)c2)C1
+78,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCCOc2cccc(-c3nc4ccccc4[nH]3)c2)C1
+78,16,O=C(CC1CC(=O)N(CCCN2CCC(O)(c3ccc(F)cc3)CC2)C1=O)Nc1cccc(Br)c1
+78,17,CSCCC(NC(=O)c1cccc(C(=O)O)c1)C(=O)N1CCCC1C(=O)NCc1cccc(C(=N)N)c1
+78,18,CSCCC(NC(=O)c1cccc(C(=O)O)c1)C(=O)N1CCCC1C(=O)NCc1cccc(C(=N)N)c1
+78,19,CSCCC(NC(=O)c1cccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCCN3CCOCC3)C2=O)c1)C(=O)O
+78,20,CSCCC(NC(=O)c1cccc(C=C2Sc3ccccc3NC2=O)c1)C(=O)N1CC2CC2C1C(=O)O
+79,0,CON=C(NC(C)c1ccccc1Cl)c1ccc(C)cc1
+79,1,CON=C(NC(C)c1ccccc1Cl)c1ccc(C)cc1
+79,2,CON=C(NC(C)c1ccccc1Cl)c1ccc(C)cc1
+79,3,CON=C(NC(C)c1ccccc1Cl)c1ccc(C)cc1
+79,4,O=C1CNC(=S)N1c1ccccc1C(F)(F)F
+79,5,O=C1CNC(=S)N1c1ccccc1C(F)(F)F
+79,6,O=C1CNC(=S)N1c1ccccc1C(F)(F)F
+79,7,O=C1CNC(=S)N1Cc1ccccc1Cl
+79,8,O=C1CNC(=S)N1Cc1ccccc1F
+79,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+79,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,12,O=C1NCCN1CC(c1ccccc1)c1c(F)cc(F)cc1F
+79,13,O=C1NCCN1CC(c1ccccc1)c1ccccc1F
+79,14,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+79,15,O=C(Cn1c(=O)[nH]c2ccccc21)c1cccc(F)c1
+79,16,O=C(Cn1c(=O)[nH]c2ccccc21)c1cccc(F)c1
+79,17,O=C(Cn1c(=O)[nH]c2ccccc21)c1cccc(F)c1
+79,18,CSC(=NCC(=O)c1cccc(F)c1)NCC1CCCO1
+79,19,CSC(=NCC(=O)c1cccc(F)c1)NCC1CCCO1
+79,20,CSC(=NCC(=O)c1cccc(F)c1)NCC1CCCO1
+80,0,CCOC(=NS(=O)(=O)c1ccc(C)cc1)C(C)C
+80,1,CCOC(=NS(=O)(=O)c1ccc(C)cc1)C(C)C
+80,2,CCOC(=NS(=O)(=O)c1ccc(C)cc1)C(C)C
+80,3,CCOC(=NS(=O)(=O)c1ccc(C)cc1)C(C)C
+80,4,CCOC(=O)N1CCC(c2ccc(O)cc2)(P(=O)(OC)OC)CC1
+80,5,CCOC(=O)N1C2(CCC(O)(c3ccccc3)CC2)C2(CCC(OC)CC2)C2(CCC(c3ccccc3)CC2)C12CCc1cc(O)ccc1C2
+80,6,COc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
+80,7,COc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
+80,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+80,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+80,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+80,11,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+80,12,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+80,13,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+80,14,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+80,15,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+80,16,COc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
+80,17,COc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
+80,18,COc1ccc2cc(OC(=O)c3ccc(F)cc3)ccc2c1
+80,19,COc1ccc2cc(OC(=O)c3ccc(F)cc3)ccc2c1
+80,20,O=C1NC(=O)c2cc(O)c(O)cc21
+81,0,COC(=O)C1CC2=C(OC(C)(C)C(c3ccc(OC(C)=O)c(OC(C)=O)c3)C2)C2(C(COC(C)=O)C(OC(C)=O)CCC2(C)c2ccc(OC)c(OC)c2)C1(C)O
+81,1,CC(Sc1nc(O)c(Br)c(C#CCN(C)C)n1)c1ccc(F)cc1
+81,2,CN(C)CC#Cc1nc(OC2CCOCC2)nc2sc(-c3ccc(F)c(F)c3)cc12
+81,3,CN(C)CC#Cc1nc(OC2CCOCC2)nc(-c2ccc(F)c(Cl)c2)c1-c1ccc(F)cc1
+81,4,O=C(C1CCC1)N1CCCC1c1nc(O)c2c(n1)sc1cc(O)ccc12
+81,5,O=C(C1CCC1)N1CCCC1c1nc(O)c2c(n1)sc1cc(O)ccc12
+81,6,O=C(C1CCC1)N1CCCC1c1nc(O)c2c(n1)sc1cc(O)ccc12
+81,7,N=C(N)c1ccc(OCC2(CO)OC3C(C(c4ccoc4)c4ccc(O)c[n+]43)C(O)C2O)cc1
+81,8,N=C(N)c1ccc(OCC2(CO)OC3C(C(O)C2O)C(c2ccoc2)C2c4cc5c(cc4CC[NH+]32)OCO5)cc1
+81,9,N=C(N)c1ccc(OCC(C#CP(=O)(O)O)OC2OC(CO)C(O)C(O)C2O)cc1
+81,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,12,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+81,13,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+81,14,CS(=O)(=O)c1cc(C#CC(O)c2cc3ccccc3cc2OCC(F)(F)F)ccc1F
+81,15,C[S+]([O-])CC1OC(OC2C(CO)OC(OC3C(CO)OC(Oc4ccc(F)c(F)c4)C(O)C3O)C(O)C2O)C(O)C(O)C1O
+81,16,C[S+]([O-])CC1OC(OC2C(CO)OC(OC3C(CO)OC(Oc4ccc(F)c(F)c4)C(O)C3O)C(O)C2O)C(O)C(O)C1O
+81,17,C[S+]([O-])CC1OC(OC2C(CO)OC(OC3C(CO)OC(Oc4ccc(F)c(F)c4)C(O)C3O)C(O)C2O)C(O)C(O)C1O
+81,18,C[S+]([O-])CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC(C(=O)O)C(C(=O)O)c4ccc(O)cc4)C(O)C3O)C(O)C2O)C(O)C(O)C1O
+81,19,C[S+]([O-])CC1OC(OC2C(CO)OC(OC3C(CO)OC(OCC(O)C(O)C(O)C(O)CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O
+81,20,C[S+]([O-])CC1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
+82,0,CCC(NC(=O)c1cccc(-c2nnc3cnc(C)cn23)c1)c1ccccc1
+82,1,CCC(NC(=O)c1cccc(-c2nnc3cnc(C)cn23)c1)c1ccccc1
+82,2,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C)c3)c2)n[nH]c1=S
+82,3,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C)c3)c2)n[nH]c1=S
+82,4,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C)c3)c2)n[nH]c1=S
+82,5,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C)c3)c2)n[nH]c1=S
+82,6,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C)c3)c2)n[nH]c1=S
+82,7,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+82,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,11,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+82,12,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..070bbacbc7ee0dfe966e28eb6aebcf70c7fa2c38
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_8.csv
@@ -0,0 +1,2101 @@
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+4,16,CNC(=S)NCc1cccc2ccccc12
+4,17,CNC(=S)NCc1cccc2ccccc12
+4,18,CNc1nc(C)nc(N2CCCC2)n1
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+5,3,COC(=O)CCCC(=O)NCc1nc2ccccc2n1C
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+9,7,COc1cc(S(=O)(=O)N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Cl
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+9,9,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
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+9,11,COc1cc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)ccc1Cl
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+9,13,COc1cc(OC2CCCN(C(=O)c3ccc(Cl)s3)C2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
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+10,5,O=C(Oc1cccc2cccnc12)c1ccc(Cl)cc1
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+10,7,O=C(Oc1cccc2cccnc12)c1ccc(Cl)cc1
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+12,8,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)Cc1ccccc1
+12,9,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)c1ccccc1
+12,10,CN=C(S)NC(CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN)c1ccccc1
+12,11,CN=C(S)Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)cc1
+12,12,CN=c1sc(C(=O)NCC(O)CNC(=O)c2ccc(C(=N)NCC(C)C)cc2)c(N)n1Cc1ccc(C(=O)O)cc1
+12,13,CN=c1sc(C(=O)NCC(O)CNC(=O)c2ccc(C(=N)NCC(C)C)cc2)c(N)n1Cc1ccc(C(=O)O)cc1
+12,14,CN=C(S)Nc1ccc(NC(=O)C(CCC(=O)O)CC(=O)CCc2ccc(OCCCOC)cc2)cc1
+12,15,CN=C(S)Nc1ccc(NC(=O)C(CCC(=O)O)CC(=O)CCc2ccc(OCCCOC)cc2)cc1
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+48,4,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+48,5,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+48,6,COC(=O)C=CC(=O)c1cc2ccc(=O)oc2cc1O
+48,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)CC2=O
+48,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+48,13,COc1c(O)c(C=O)c2oc(-c3ccccc3O)cc(=O)c2c1O
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+49,9,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
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+49,12,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+49,13,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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+49,16,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
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+49,20,Oc1ccc(NC(=S)Nc2ccccc2O)cc1
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+51,4,O=C(NCCc1csc(N2C(=O)CC3(CCCC3)CC2=O)n1)c1cccc(F)c1
+51,5,O=C(NCCc1csc(N2C(=O)CC3(CCCC3)CC2=O)n1)c1cccc(F)c1F
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+53,0,CCCCCCCC(=O)C(=O)Nc1ccc(Cl)cn1
+53,1,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,2,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,3,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,4,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,5,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
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+54,2,CCC(C)C(C)CN
+54,3,CCC(C)C(C)CN
+54,4,CCC(C)C(C)CN
+54,5,CCC(C)C(C)CN
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+54,7,CCC(C)C(C)CN
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+58,2,CCC(CC)C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN(C)C)ccc3[nH]2)ccn1
+58,3,CCC(CC)C(=O)Nc1cc(-c2nc3cc(NC(=O)Cc4cccc(Cl)c4)ccc3[nH]2)ccn1
+58,4,CCC(CC)C(=O)Nc1cc(-c2nc3cc(NC(=O)Cc4cccc(Cl)c4)ccc3[nH]2)ccn1
+58,5,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(F)(F)F)c(OC)c3)CC2)n1
+58,6,CCC(CC)C(=O)Nc1cccc(N2CCN(CCc3ccc(OCC(F)(F)F)c(OC)c3)CC2)n1
+58,7,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+58,8,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+58,9,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+58,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,13,CCC(CC)c1nc2ccccc2n1Cc1ccc(OCCN2CCC(NC(=O)c3ccccc3Cl)CC2)cc1
+58,14,CCC(CC)c1nc2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1Cc1cccc(OCCN2CCN(C)CC2)c1
+58,15,CCC(CC)c1nc2cc(NC(=O)Nc3cccc(Cl)c3)ccc2n1Cc1cccc(OCCN2CCN(C)CC2)c1
+58,16,CCC(CC)c1nc2ccccc2n1Cc1cccc(OCCN2CCC(NC(=O)c3ccc(Cl)cc3)CC2)c1
+58,17,CCC(CC)n1c(NCc2cc(OC)c(OC)c(OC)c2)nc2cc(C=CC(=O)NO)ccc21
+58,18,CCC(CC)n1c(NCc2cc(OC)c(OC)c(OC)c2)nc2cc(C=CC(=O)NO)ccc21
+58,19,CCc1nc(NCCCN2CCN(c3cccc(OC)c3)CC2)c2cnn(Cc3cccc(Cl)c3)c2n1
+58,20,CCCCCCCCOc1cccc(COCCCn2cnc3c(NCc4cccc(OC)c4)nc(CC)nc32)c1
+59,0,CC(C)NC(=O)Cn1ncc2c(N3CCCC3)nc(Nc3ccc(Cl)cc3)nc21
+59,1,CC(C)NC(=O)Cn1ncc2c(N3CCCC3)nc(Nc3ccc(Cl)cc3)nc21
+59,2,CC(C)NC(=O)Cn1ncc2c(N3CCCC3)nc(Nc3ccc(Cl)cc3)nc21
+59,3,CC(C)NC(=O)Cn1ncc2c(N3CCCC3)nc(Nc3ccc(Cl)cc3)nc21
+59,4,CC(C)NC(=O)Nc1nc2ccc(-c3cnc4[nH]nc(N)c4c3)cc2s1
+59,5,CC(C)NC(=O)Nc1nc2ccc(-c3cnc4[nH]nc(N)c4c3)cc2s1
+59,6,CC(C)NC(=O)Nc1nc2ccc(-c3ccc(N4CCCC4)nc3)cc2s1
+59,7,CC(C)Nc1c(NCCNC(=O)c2ccc3[nH]ncc3c2)c(=O)c1=O
+59,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(NCCn1nc(-c2ccc(N3CCOCC3)cc2)oc1=O)c1ccc(Cl)cc1Cl
+59,12,COC(=O)Cn1nc(Nc2nc3ccc(C)cc3s2)c2cc(NC(C)=O)ccc21
+59,13,COc1cc(NC(=S)NCCN2CCOCC2)ccc1Nc1ncnc2ccc(C(=O)N3CCCC3)cc12
+59,14,COc1cc(NC(=S)NCCN2CCOCC2)ccc1Nc1ncnc2ccc(C(=O)N3CCCC3)cc12
+59,15,COc1cc(NC(=S)NCCN2CCOCC2)ccc1Nc1ncnc2ccc(Br)cc12
+59,16,COc1cc(NC(=S)Nc2nc3ccccc3s2)ccc1NC(=O)C=Cc1ccc(Cl)cc1Cl
+59,17,COc1cc(NC(=S)Nc2nc3ccccc3s2)ccc1NC(=O)C=Cc1ccc(Cl)cc1Cl
+59,18,COc1cc(NC(=S)Nc2nc3ccccc3s2)ccc1NC(=O)C=Cc1ccc(Cl)cc1Cl
+59,19,COc1cc(-c2nn(CCN3CCOCC3)c(=S)o2)cc(NC(=O)Nc2nc3ccccc3s2)c1OC
+59,20,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(NC(=S)Nc2ccc(Nc3nc4ccccc4s3)cc2)c1OC
+60,0,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+60,1,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+60,2,COC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
+60,3,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,4,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,5,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,6,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,7,COC(=O)CNC(P(=O)(O)O)P(=O)(O)O
+60,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,13,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+60,14,O=C(Oc1cccc2ccccc12)N(CCO)c1ccccc1
+60,15,O=C(Oc1cccc2ccccc12)N(CCO)c1ccccc1
+60,16,O=C(Oc1ccccc1)N(CCO)c1cccc2ccccc12
+60,17,O=P(O)(O)C(NCCO)P(=O)(O)O
+60,18,O=P(O)(O)C(NCCO)P(=O)(O)O
+60,19,O=P(O)(O)C(NCCO)P(=O)(O)O
+60,20,O=P(O)(O)C(NCCO)P(=O)(O)O
+61,0,Cn1c(-c2ccc(Cl)cc2)csc1=O
+61,1,Cn1c(-c2ccc(Cl)cc2)csc1=O
+61,2,Cn1c(-c2ccc(Cl)cc2)csc1=O
+61,3,Cn1c(-c2ccc(Cl)cc2)csc1=O
+61,4,Cn1c(-c2ccc(Cl)cc2)csc1=O
+61,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,15,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,16,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+61,17,Cn1c(-c2ccccc2)cn2cc(-c3ccc(Cl)cc3)nc12
+61,18,Cn1c(-c2ccccc2)c[nH]c1=Nc1ccc(Cl)cc1
+61,19,Cn1c(-c2ccccc2)c[nH]c1=Nc1ccc(Cl)cc1
+61,20,Cn1c(-c2ccccc2)cn(-c2ccc(Cl)cc2)c1=O
+62,0,COc1c(C)cccc1Br
+62,1,O=C(c1ccco1)N1CCOCC1
+62,2,O=C(c1ccco1)N1CCOCC1
+62,3,O=C(c1ccco1)N1CCOCC1
+62,4,O=C(c1ccco1)N1CCOCC1
+62,5,O=C(c1ccco1)N1CCOCC1
+62,6,O=C(c1ccco1)N1CCOCC1
+62,7,O=C(O)c1ccccc1Br
+62,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,17,O=C(Oc1ccccc1)c1ccco1
+62,18,O=C(Nc1ccccc1Cl)c1ccco1
+62,19,O=C(Nc1ccccc1Cl)c1ccco1
+62,20,O=Cc1ccccc1O
+63,0,CCC(CNC(C)=O)NC(=O)c1cnccn1
+63,1,CCC(CNC(C)=O)NC(=O)c1cnccn1
+63,2,CCC(CNC(C)=O)NC(=O)c1cnccn1
+63,3,CCC(CNC(C)=O)NC(=O)c1cnccn1
+63,4,CC(C)NC(=O)CN1CCCC(O)(c2cccnc2)C12CCCC1(CCCCC1)C2
+63,5,CC(CNC(=O)C1CCC1)N1CCCC(C(N)=O)C1
+63,6,CC(CNC(=O)C1CCC1)NC(=O)c1ccccn1
+63,7,CC(CNC(=O)C1CCC1)NC(C)c1ccccn1
+63,8,CC(CNC(=O)C1CCC1)NC(C)C1CCCC1
+63,9,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CC(CNC(C)(C)C)NC(=O)OCC1Cc2ccccc2C1
+63,12,CCN(CC)C(=S)NCC1(O)CCCCC1
+63,13,CCN(CC)C(=S)NCC1(O)CCCCC1
+63,14,CCN(CC)CC(O)(CNC(C)C)CNC1CCCC2(CCCCC2)C1
+63,15,CCN(CCO)CC(O)(Cn1cncn1)c1ccc(F)cc1F
+63,16,CCN(CCO)CC(O)(Cn1cncn1)c1ccc(F)cc1F
+63,17,CCN(CCO)CC(O)(Cn1cncn1)c1ccc(F)cc1F
+63,18,CCN(CCNC(C)=O)C(C)COc1ccccc1
+63,19,CCN(CCNC(C)=O)C(C)COc1ccccc1
+63,20,CCN(CCNC(C)=O)C(C)COc1ccccc1
+64,0,CN(C)C1CCC(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)CC1
+64,1,CN(C)C1CCC(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)CC1
+64,2,CN(C)C1CCC(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)CC1
+64,3,CN(C)C1CCC(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)CC1
+64,4,CN(C)C1CCC(=O)N(CC(=O)NCc2ccc3ccccc3c2)CC1
+64,5,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+64,12,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,13,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,14,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,15,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,16,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,17,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,18,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,19,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+64,20,CN1CCN(Cc2c3ccccc3cc3c(NC(=O)c4ccccc4)cccc23)CC1
+65,0,CN(C)C=C1CNC(=O)CC(=O)C1
+65,1,CN(C)C=C1CCSc2ccccc21
+65,2,CN(C)C=C1CC(=O)C(=O)C1
+65,3,CN(C)C=C1CC(=O)C(=O)C1
+65,4,CN(C)C=C1CC(=O)C(=O)C1
+65,5,CN(C)C=C1CC(=O)C(=O)C1
+65,6,CNC(=O)Nc1ccccc1F
+65,7,CNC(=O)Nc1ccccc1F
+65,8,CNC(=O)Nc1ccccc1F
+65,9,CNC(=O)Nc1ccccc1F
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,14,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+65,15,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+65,16,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+65,17,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+65,18,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+65,19,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+65,20,O=C(Nc1c(F)cccc1F)Nc1c(Br)cccc1[N+](=O)[O-]
+66,0,O=C(CCc1ccccc1)N1CCCCCCC1
+66,1,O=C(CCc1ccccc1)N1CCCCCCC1
+66,2,O=C(C=Cc1ccccc1)CC1SCCCS1
+66,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+66,4,O=C(C=Cc1ccccc1)CC1SCCCS1
+66,5,O=C(C=Cc1ccccc1)C1SCCCS1
+66,6,O=C(C=Cc1ccccc1)C1SCCCS1
+66,7,O=C(C=Cc1ccccc1)C1SCCCS1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,[N-]=[N+]=CCCc1ccccc1
+66,13,[N-]=[N+]=CC=CCc1ccccc1
+66,14,[N-]=[N+]=CC=CCc1ccccc1
+66,15,[N-]=[N+]=CC=Cc1ccccc1
+66,16,[N-]=[N+]=CC=Cc1ccccc1
+66,17,[N-]=[N+]=CC=Cc1ccccc1
+66,18,[N-]=[N+]=CC=Cc1ccccc1
+66,19,[N-]=[N+]=CC=Cc1ccccc1
+66,20,[N-]=[N+]=CC=Cc1ccccc1
+67,0,COC(=O)CCCc1cn2c(n1)CNCC2
+67,1,COC(=O)CCCc1cn2c(Cl)csc2n1
+67,2,O=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(c2ccccn2)CC1
+67,3,O=C(CCCSc1ccccc1Cl)N1CCN(c2ccncc2)CC1
+67,4,O=C(CCCSc1ccccc1Cl)N1CCN(c2ccccn2)CC1
+67,5,O=C(NCCCc1c[nH]cn1)c1ccc(Br)o1
+67,6,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,7,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,8,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,14,NS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+67,15,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,16,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,17,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,18,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,19,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,20,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+68,0,CC(C)(C)C(=O)NCc1c[nH]nc1-c1ccc(F)cc1
+68,1,CC(C)(C)C(=O)NCc1c[nH]nc1-c1ccc(F)cc1
+68,2,CC(C)(C)C(=O)NCc1cnn(-c2ccc(F)cc2)c1
+68,3,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+68,4,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+68,5,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+68,6,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+68,7,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+68,8,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+68,17,CC(C)(C)NC(=O)c1ccc(-c2ccc(O)cc2)o1
+68,18,CC(C)(C)NC(=O)c1ccc(-c2ccc(O)cc2)o1
+68,19,CC(C)(C)NC(=O)c1ccc(-c2ccc(O)cc2)o1
+68,20,CC(C)(C)NC(=O)c1ccc(OCc2ccccc2)cc1O
+69,0,CC(C)Cc1cc(C=O)c[nH]1
+69,1,CC(C)Cc1cc(C=O)c[nH]1
+69,2,CC(C)CS(=O)(=O)Cc1csc(-c2ccccc2)n1
+69,3,CC(C)CS(=O)(=O)Cc1csc(-c2ccccc2)n1
+69,4,CC(C)c1sc2ccccc2c1C(=O)c1ccccc1
+69,5,CC(C)c1sc2ccccc2c1C(=O)c1ccccc1
+69,6,CCOC(=O)C(Cc1ccccc1)C1=NC(=O)CNC1=O
+69,7,CCOC(=O)C(Cc1ccccc1)C1=NC(=O)CNC1=O
+69,8,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+69,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,13,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,14,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,15,CC1=C(C(=O)C=Cc2ccccc2)C(C)CO1
+69,16,CC1=C(C(=O)c2ccccc2)C2(C)CCCCC2O1
+69,17,Cc1oc2c(C=CC(=O)O)cccc2c1C
+69,18,COc1cc(C=CC(=O)c2ccccc2)ccc1O
+69,19,COc1cc(C=CC(=O)c2ccccc2)ccc1O
+69,20,COc1cc(C=Cc2ccccc2)cc(C(=O)O)c1O
+70,0,COc1ccc(C(=O)NCC(=O)c2cccs2)c(OC)c1
+70,1,COc1ccc(C(=O)NCC(=O)NCc2cccs2)cc1
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+70,13,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
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+70,16,COc1ccc(OC)c(C=CC(=O)C=C(O)C=Cc2ccccc2)c1
+70,17,COc1cccc(OC)c1C=CC(=O)Nc1nnc(C(C)C)s1
+70,18,COc1cccc(OC)c1C=CC(=O)Nc1nnc(C(C)C)s1
+70,19,COc1cccc(OC)c1C=CC(=O)Nc1nnc(C(C)C)s1
+70,20,COc1cc2oc(=O)ccc2c(OC)c1C=CC(=O)NC(C)c1ccccc1
+71,0,COc1cccc(NC(=O)CN(c2ccc(C#N)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
+71,1,COc1cccc(NC(=O)CN(c2ccc(C#N)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
+71,2,COc1cccc(NC(=O)CN(c2ccc(C#N)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
+71,3,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
+71,4,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
+71,5,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CNC4)cc2)c1
+71,6,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CNC4)cc2)c1
+71,7,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+71,8,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+71,9,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1ccc(Nc2nc(-c3ccc(N(C)C)cc3)c3cccc(NC(=O)Nc4ccccc4OC)c3n2)cc1
+71,12,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+71,13,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+71,14,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+71,15,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+71,16,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+71,17,COc1ccccc1NC(=O)Nc1cccc2c(Nc3cccc(C(N)=O)c3)ncnc12
+71,18,COc1ccccc1NC(=O)Nc1cccc2c(Nc3cccc(C(N)=O)c3)ncnc12
+71,19,COc1ccccc1NC(=O)Nc1cccc2c(Nc3cccc(C(N)=O)c3)ncnc12
+71,20,COc1ccc(Nc2ncnc3c(NC(=O)Nc4ccccc4OC)cccc23)cc1
+72,0,COc1ccc(-c2csc(NC(=O)c3cccs3)n2)cc1
+72,1,Clc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1
+72,2,Clc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1
+72,3,Clc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1
+72,4,Clc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1
+72,5,Clc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1
+72,6,COc1ccc(-c2csc(NC(=O)c3cccs3)n2)cc1
+72,7,COc1cccc(-c2csc(NC(=O)c3cccs3)n2)c1
+72,8,c1ccc(-c2csc(-c3cccs3)n2)cc1
+72,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,15,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,16,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,17,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,18,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+72,19,c1ccc(COc2cccc(-c3ccccc3)c2)cc1
+72,20,c1ccc(-c2ccccc2OCCn2ccnc2)cc1
+73,0,CC(C)CCN1CC(=O)Nc2nccnc21
+73,1,CC(C)CCN1CC(=O)Nc2nccnc21
+73,2,CC(C)CCN1CC(=O)Nc2nccnc21
+73,3,CC(C)CCN1CC(=O)Nc2nccnc21
+73,4,CC(C)CCN1CC(=O)Nc2nccnc21
+73,5,CC(C)CCN1CC(=O)Nc2nccnc21
+73,6,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+73,7,CC(C)Cn1nnc(C(=O)N2CCCC2)n1
+73,8,CC(C)Cn1nnc(C(=O)N2Cc3cccnc3C2)n1
+73,9,Cc1nonc1CC(=O)NC1CC1
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,CCN(CC)Cc1nccnc1OC(C)C
+73,12,CC=CC(=O)NCC1(c2cccnc2)CCCC1
+73,13,CC=CC(=O)NCc1cc(O)ncn1
+73,14,CC=CC(CN(C)C)C(=O)OC
+73,15,CC=CC(CN(C)C)C(=O)OC
+73,16,CC=Cc1nc(NC(C)(C)C)nc(OC)n1
+73,17,CC=Cc1nc(NC(C)(C)C)nc(OC)n1
+73,18,C=CCN(CC=C)C(=O)c1cnccc1F
+73,19,C=CCN(CC=C)C(=S)Nc1ncccc1C
+73,20,C=CCN(CC=C)C(=S)Nc1ncccc1C
+74,0,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,1,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,2,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,3,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,4,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+74,12,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+74,13,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+74,14,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+74,15,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)cc1OC
+74,16,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)cc1OC
+74,17,CCSC(N)=NCc1cccc(Cl)c1Cl
+74,18,CCNC(=O)Oc1cccc(Cl)c1Cc1ccc(Cl)cc1
+74,19,CCNC(=O)Oc1cccc(Cl)c1Cc1ccc(Cl)cc1
+74,20,CCNC(=O)Oc1cccc(Cl)c1Cc1ccc(Cl)cc1
+75,0,COC(c1[nH]c2ccccc2c1-c1[nH]c2ccccc2c1Cl)c1c[nH]c2ccc(Br)cc12
+75,1,COC(c1[nH]c2ccccc2c1-c1[nH]c2ccccc2c1Cl)c1c[nH]c2ccc(Br)cc12
+75,2,COC1(c2[nH]c3ccc(Br)cc3c2-c2[nH]c3ccccc3c2Cl)CC(=O)CO1
+75,3,COC1(c2[nH]c3ccc(Br)cc3c2-c2[nH]c3ccccc3c2Cl)CC(=O)CO1
+75,4,COC1CC(C)(C)OC2(CCN(Cc3[nH]c4ccccc4c3Cl)CC2)C1
+75,5,COC1CC(C)(C)OC2(CCN(Cc3[nH]c4ccccc4c3Cl)CC2)C1
+75,6,COC1CC(C)(C)OC2(CCN(Cc3[nH]c4ccccc4c3Cl)CC2)C1
+75,7,COC1CCOC2C(O)CN(Cc3ccc4ccccc4n3)CC12
+75,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+75,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+75,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+75,14,O=C1CC2(CCN(Cc3ccco3)CC2)Oc2ccc(Br)cc21
+75,15,O=C1CC2(CCN(Cc3cccc(Br)c3)CC2)Oc2ccc(Br)cc21
+75,16,O=C1CC2(CCN(Cc3cccc(Br)c3)CC2)Oc2ccc(Br)cc21
+75,17,O=C1CC2(CCN(Cc3cccc(Br)c3)CC2)Oc2ccc(Br)cc21
+75,18,O=C1CC2(CCN(Cc3cccc(Br)c3)CC2)Oc2ccc(Br)cc21
+75,19,O=C1CC2(CCN(Cc3cccc(Br)c3)CC2)Oc2ccc(Br)cc21
+75,20,O=C1CC2(CCN(Cc3cccc(Br)c3)CC2)Oc2ccc(Br)cc21
+76,0,Cc1ccc(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
+76,1,Cc1ccc(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
+76,2,Cc1ccc(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
+76,3,Cc1ccc(C(=O)c2cccc3c2-c2ccccc2C3=O)s1
+76,4,COc1ccccc1S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1
+76,5,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+76,6,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+76,7,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+76,8,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+76,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,12,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+76,13,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+76,14,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+76,15,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+76,16,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+76,17,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+76,18,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+76,19,COc1ccccc1Sc1ccc(C(C)(O)C(=O)O)cc1OC
+76,20,COc1ccccc1Sc1ccc(C(C)(O)C(=O)O)cc1OC
+77,0,COc1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1
+77,1,COc1ccc(C(=O)NCC(c2ccccc2)N2CCN(C)CC2)cc1
+77,2,COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2)c(OC)c1Br
+77,3,COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2)cc1OC
+77,4,COc1cc(C=NNC(=O)CC(=O)Nc2ccccc2)c(O)c(OC)c1
+77,5,COc1cc2ccccc2cc1C=NNC(=O)CC(N)=O
+77,6,COc1cc2ccccc2cc1C=NNC(=O)CC(N)=O
+77,7,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CNC(=O)c1ccccc1
+77,8,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)CNC(C)=O
+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,13,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+77,14,COc1ccccc1N=C(S)NCCCN(C)C
+77,15,COc1cc2ccc(=O)oc2cc1N=C(S)NCCCN(C)C
+77,16,COc1c(NC(CC=C(C)C)c2ccc(O)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,17,COc1c(NC(CC=C(C)C)c2ccc(O)cc2)cccc1[N+](=O)[O-]
+77,18,O=C[N+]1(CCNCc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
+77,19,O=C[N+]1(CCNCc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
+77,20,O=C[N+]1(CCNCc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
+78,0,O=C(CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2
+78,1,O=C(CN1C(=O)c2ccc(C(=O)c3cccn3Cc3cccc(Cl)c3)cc2C1=O)NCc1ccc(F)cc1
+78,2,O=C(CN1C(=O)c2ccc(C(=O)c3cccn3Cc3cccc(Cl)c3)cc2C1=O)NCc1ccc(F)cc1
+78,3,O=C(CN1C(=O)c2ccc(C(=O)c3cccn3Cc3cccc(Cl)c3)cc2C1=O)NCc1ccc(F)cc1
+78,4,O=C(CN1C(=O)c2ccc(C(=O)c3cccn3Cc3cccc(Cl)c3)cc2C1=O)NCc1ccc(F)cc1
+78,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(Cl)cc1Cl
+78,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(Cl)cc1Cl
+78,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(Cl)cc3)o2)c1
+78,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(Cl)cc3)o2)c1
+78,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+78,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,15,O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccc(OCc3ccccc3C(F)(F)F)cc2)C1
+78,16,O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccc(OCc3ccccc3C(F)(F)F)cc2)C1
+78,17,O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccc(OCc3ccccc3C(F)(F)F)cc2)C1
+78,18,O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccc(OCc3ccccc3C(F)(F)F)cc2)C1
+78,19,O=C1CC(c2cccc(O)c2)C(=O)N1CC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
+78,20,[N-]=[N+]=NC(CO)c1cccc(-c2ccc(NC(=O)C(CC(=O)O)c3cccc(Br)c3)cc2)c1
+79,0,O=C1NC(=O)C(Cc2ccc(F)cc2)(c2ccccc2)N1
+79,1,O=C1NC(=O)C(Cc2ccc(F)cc2)(c2ccccc2)N1
+79,2,O=C1NC(=O)C(Cc2ccc(F)cc2)(c2ccccc2)N1
+79,3,O=C1NC(=O)C(Cc2ccc(F)cc2)(c2ccccc2)N1
+79,4,O=C(CN1CCNC1=O)c1ccc(F)cc1
+79,5,O=C(CN1CCNC1=O)c1cccc(F)c1
+79,6,O=C1NCCN1CC1(c2cccc(F)c2)CC1
+79,7,O=C1NCCN1CC1(c2cccc(F)c2)CC1
+79,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,11,O=C1NCCN1CC(O)c1ccccc1Cl
+79,12,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1Cl
+79,13,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1Cl
+79,14,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1Cl
+79,15,O=c1[nH]c2c(Cl)cccc2n1Cc1ccccc1O
+79,16,O=c1[nH]c2c(Cl)cccc2n1Cc1ccccc1O
+79,17,O=c1[nH]c2c([N+](=O)[O-])cccc2n1Cc1ccccc1O
+79,18,O=c1[nH]c2c([N+](=O)[O-])cccc2n1Cc1ccccc1O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..7d55e60d57285953b972c4d94534186c5ae0ecd5
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/manipulated_data/direction_9.csv
@@ -0,0 +1,2101 @@
+data_idx,step_idx,smiles
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+48,5,COC(=O)COC(=O)Cc1cccc([N+](=O)[O-])c1
+48,6,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+48,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+48,12,COC(=O)C=CC(=O)c1cc2ccoc2cc1O
+48,13,COC(=O)C=Cc1cc(O)c(O)c(O)c1C=O
+48,14,COC(=O)C=Cc1cc(O)c(O)c(O)c1C=O
+48,15,COC(=O)C=Cc1cc(O)c(O)c(O)c1C=O
+48,16,CNC(=O)OCC(=O)c1cccc(O)c1O
+48,17,CNC(=O)OCc1coc2cc(O)cc(O)c2c1=O
+48,18,CNC(=O)OCc1coc2cc(O)cc(O)c2c1=O
+48,19,CNC(=O)COC(=O)c1cc(=O)c2ccccc2o1
+48,20,CNC(=O)COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O
+49,0,O=C(Nc1ccc(Cl)cc1Cl)C(c1ccccc1)c1ccccc1
+49,1,O=C(Nc1ccc(Cl)cc1Cl)C1(c2ccccc2)CCC1
+49,2,O=C(Nc1ccc(Cl)cc1Cl)C1(c2ccccc2)CCC1
+49,3,O=C(Nc1ccc(Cl)cc1Cl)C1(c2ccccc2)CCC1
+49,4,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1
+49,5,COc1ccccc1NC(c1ccc(Cl)cc1)c1c[nH]cn1
+49,6,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,7,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,8,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,9,COc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+49,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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+49,14,COc1ccccc1-n1cnc(C(N)=O)n1
+49,15,COc1cccc(-n2ncnc2C(N)=O)c1OC
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+49,19,Oc1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1
+49,20,Oc1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1
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+50,1,O=C(O)CCCCCCCCCCP(=O)(O)O
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+50,4,O=C(CCCCCCCCCCP(=O)(O)O)Nc1ccc(Cl)cc1
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+50,7,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+50,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
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+50,15,O=C(CCCCCNc1nc(Cl)nc(Cl)n1)NCc1ccccc1
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+50,20,O=C(CCCNc1nc(Cl)nc(Cl)n1)NCCc1ccccc1
+51,0,O=CC1C(C(=O)O)CC=C2C1CCC1(C(=O)NCCCC(=O)Nc3cccc(F)c3F)CCCCC21
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+51,3,O=CC1C(C(=O)O)CC=C2C1CCC1(C(=O)NCCCC(=O)Nc3cccc(F)c3F)CCCCC21
+51,4,O=C(NCCCCN1C(=O)CC(C(=O)O)(c2cccc(F)c2)CC1=O)c1cccc(F)c1
+51,5,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCC1CCC2(CC1)OCCO2
+51,6,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCC1CCC2(CC1)OCCO2
+51,7,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCC1CCC2(CC1)OCCO2
+51,8,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+51,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NCCN1CCOCC1
+51,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+51,11,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+51,12,CNC(=O)C1CCC(NC(=O)Cc2c[nH]c3ccc(F)cc23)CC1
+51,13,CNC(=O)C1CCC(NC(=O)Cc2cn(-c3cccc(F)c3)c3cc(F)ccc23)CC1
+51,14,CNC(=O)C1CCC(NC(=O)Cc2cn(-c3cccc(F)c3)c3cc(F)ccc23)CC1
+51,15,CNC(=O)C1CCC(NC(=O)Cn2ccc3ccc(-c4cnccn4)cc32)CC1
+51,16,CNC(=O)C1CCC(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
+51,17,CNC(=O)C1CCC(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
+51,18,CNC(=O)C1CCC(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
+51,19,CNC(=O)C1CCC(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
+51,20,CNC(=O)c1cc2cc(F)ccc2n1CCn1ncc2ccccc2c1=O
+52,0,O=C(NCCc1ccc(F)cc1)OCC(=O)N1CCc2ccccc2C1
+52,1,O=C(NCCc1ccc(F)cc1)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,2,O=C(NCCc1ccc(F)cc1)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1
+52,3,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
+52,4,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
+52,5,O=C(NCCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
+52,6,O=C(NCCS(=O)(=O)c1ccc(F)cc1)N1CCCCC1c1ccccc1
+52,7,O=C(NCC(=O)OCc1ccc(F)cc1)NCc1ccc(F)cc1
+52,8,O=C(NCC(=O)OCc1ccc(F)cc1)NCc1ccc(F)cc1
+52,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+52,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+52,13,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+52,14,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+52,15,O=C(NCc1ccc(F)cc1)N1CCC(OCc2ccccc2)CC1
+52,16,O=C(NC1CCC(O)Cn2ccnc21)c1ccc(C(=O)N2CCCCC2)cc1
+52,17,O=C(NC1CCC(O)Cn2ccnc21)c1ccc(C(=O)N2CCCCC2)cc1
+52,18,O=C(NC1c2nccn2CCCC1O)c1ccc(C(=O)N2CCCCC2)cc1
+52,19,O=C(NC1c2nccn2CCCC1O)c1ccc(C(=O)N2CCCCC2)cc1
+52,20,O=C(NC1c2nccn2CCCC1O)c1ccc(C(=O)N2CCCCC2)cc1
+53,0,CCCCCCCCCC(=O)c1ccc(O)c(O)c1
+53,1,CCCCCCCCCC(=O)c1ccc(O)c(O)c1
+53,2,CCCCCCCCCC(=O)c1ccc(O)c(O)c1
+53,3,CCCCCCCCCC(=O)c1ccc(O)c(O)c1
+53,4,CCCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,5,CCCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,6,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,7,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+53,8,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+53,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+53,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+53,13,CCCCCC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
+53,14,CCCCC(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,15,CCCCC(CC)C(=O)Nc1ccc(OC)cc1
+53,16,CCCCC(CC)C(=O)Nc1ccc(OC)cc1
+53,17,CCCCC(CC)C(=O)Nc1ccc(OC)cc1
+53,18,CCCC(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
+53,19,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+53,20,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+54,0,CCC(C)(CC)C(=O)NCc1ccccc1
+54,1,CCC(C)(CC)C(=O)NCc1ccccc1
+54,2,CCC(C)(CC)C(=O)NCc1ccccc1
+54,3,CCC(C)(CC)C(=O)NCc1ccccc1
+54,4,CCC(C)C(C)(Cc1ccccc1)Nc1ccccc1
+54,5,CCC(C)C(C)(Cc1ccccc1)Nc1ccccc1
+54,6,CCC(C)C(C)(Cc1ccccc1)Nc1ccccc1
+54,7,CCC(C)C(C)CN
+54,8,CCC(C)C(C)(N)Cc1ccccc1
+54,9,CCC(C)C(C)(N)Cc1ccccc1
+54,10,CCC(C)C(N)Cc1ccccc1
+54,11,CCC(C)C(N)Cc1ccccc1
+54,12,CCC(C)C(N)Cc1ccccc1
+54,13,CCC(C)C(N)Cc1ccccc1
+54,14,CCC(C)C(N)Cc1ccccc1
+54,15,CCC(C)C(N)Cc1ccccc1
+54,16,CC(=O)CCNc1ccccc1
+54,17,CC(=O)CCNc1ccccc1
+54,18,CC(=O)CCNc1ccccc1
+54,19,CC(=O)CCNc1ccccc1
+54,20,CC(=O)CCNc1ccccc1
+55,0,CCOC(=O)CCCC(=O)c1ccccc1C(C)C
+55,1,CCOC(=O)CCCC(=O)c1ccccc1C(C)C
+55,2,CCCCCC(=O)CC(c1ccccc1)c1ccccc1O
+55,3,CCCCCC(=O)CC(c1ccccc1)c1ccccc1O
+55,4,CCCCCC(=O)CC(c1ccccc1)c1ccccc1O
+55,5,CCCCCC(=O)c1ccccc1C(=O)O
+55,6,CCCCCC(=O)c1ccccc1C(=O)O
+55,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+55,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+55,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+55,13,CCCCN(CCCC)C(=O)c1ccccc1C(=O)O
+55,14,CCCCN(CCCC)C(=O)c1ccc2ccccc2c1
+55,15,CCCCN(CCC(C)C)C(=O)c1ccc2ccccc2c1
+55,16,CCCCN(CCc1ccccc1)C(=O)c1nc(C)c2ccccc2n1
+55,17,CCCC(=O)Nc1nnc(Cc2ccccc2)s1
+55,18,CCCC(=O)Nc1nnc(Cc2ccccc2)s1
+55,19,CCCC(=O)Nc1nnc(Cc2ccccc2)s1
+55,20,CCCC(=O)Nc1nnc(Cc2ccccc2)s1
+56,0,COCCN1CCC(C(=O)Nc2ccccc2-c2cc(NC3CC3)nc(C)n2)C1
+56,1,COc1ccc(CNc2cc(C)nc3nc(Cc4ccccc4OC)nn23)cc1
+56,2,COc1ccc(CNc2cc(C)nc3nc(Cc4ccccc4OC)nn23)cc1
+56,3,CCOc1ccc(CN(Cc2csc(-c3ccccc3Cl)n2)Cc2nnnn2C(C)(C)C)cc1
+56,4,CCOc1ccc(NC(=O)Cc2c(C)nc3c(C)cnn3c2Nc2ccccc2C)cc1
+56,5,CCOc1ccc(NC(=O)Cc2c(C)nc3ncnn3c2Nc2ccccc2C)cc1
+56,6,CCOc1ccc(NC(=O)Cc2c(C)nc3cc(-c4ccccc4Cl)nn3c2N)cc1
+56,7,CCOc1ccc(Nc2cc(C3CC3)nc(NCCCN(C)C)n2)cc1
+56,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+56,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+56,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+56,11,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+56,12,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+56,13,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+56,14,CCOc1ccc2nc(Nc3c(NCCC(C)C)c(=O)c3=O)sc2c1
+56,15,CCNc1ccnc(N2CC(n3cc(CCC(=O)O)nn3)CC2C(=O)O)n1
+56,16,CCNc1ccnc(N2CC(n3cc(CCC(=O)O)nn3)CC2C(=O)O)n1
+56,17,CCN1CCCC1CNc1cc(NCc2ccccc2C)nc2ncnn12
+56,18,CCN1CCCC1CNc1cc(NCc2ccc3c(c2)OCCO3)nc2ncnn12
+56,19,CCN1CC2CC1CN2CCNc1nncc(-c2c(C)cc(C)cc2C)n1
+56,20,CCN1CC2CC1CN2CCNc1nncc(-c2c(C)cc(C)cc2C)n1
+57,0,O=C(O)COCCCNC(=O)OCc1ccccc1
+57,1,O=C(O)COCCCNC(=S)Nc1ccccc1
+57,2,O=C(O)COCCCNC(=S)Nc1ccccc1
+57,3,O=C(O)CCNCC(O)COc1ccccc1
+57,4,COCCCNC(=O)COCC(C)C
+57,5,COCCCNC(=O)NCC(O)c1ccccc1
+57,6,COCCCNC(=O)NCC(O)c1ccccc1
+57,7,COCC(C)NCC(O)COCc1ccccc1
+57,8,COC(=O)CCNC(N)=NO
+57,9,COC(=O)CCNC(N)=NO
+57,10,COC(=O)CCNC(N)=NO
+57,11,COC(=O)CCNC(N)=NO
+57,12,COC(=O)CCNC(N)=NO
+57,13,COC(=O)CCNC(N)=NO
+57,14,COC(=O)CNCCN(C(C)=O)C1CCCCC1
+57,15,COC(=O)CNCCN(C(C)=O)C1CCCCC1
+57,16,COC(=O)CNCCN(C(C)C)C1CCCCC1
+57,17,COC(=O)CNCCN(C(C)C)C1CCCCC1
+57,18,COC(=O)CNCCN(C1CCCCC1)C1CCCCC1
+57,19,COC(=O)CNCN(CCO)Cc1ccccc1
+57,20,COC(=O)CNCN(CCO)Cc1ccccc1
+58,0,CCC(CC)(CC(=O)Nc1cccc(-c2ccnc(-c3cccc(OCCN(C)C)c3)c2)c1F)C(=O)O
+58,1,CCC(CC)(CC(=O)Nc1cccc(-c2ccnc(-c3cccc(OCCN(C)C)c3)c2)c1F)C(=O)O
+58,2,CCC(CC)CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(C(=O)OC)cc3S(=O)(=O)NC(C)(C)C)c2)c1
+58,3,CCC(CC)C(=O)Nc1cc(-c2cccc(OCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)ccn1
+58,4,CCC(CC)C(=O)Nc1cc(-c2cccc(OCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)ccn1
+58,5,CCC(CC)C(=O)Nc1cc(-c2nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3[nH]2)c(OC)cn1
+58,6,CCC(CC)C(=O)Nc1cc(-c2nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3[nH]2)c(OC)cn1
+58,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+58,8,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNC(=O)c1cccc(Cl)c1Cl
+58,9,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+58,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+58,11,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+58,12,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCN4CCOCC4)c3)c(-c3ccco3)cc2[nH]1
+58,13,CCC(CC)C(=O)Nc1nc2cc(-c3cnn(CCN4CCOCC4)c3)c(-c3ccco3)cc2[nH]1
+58,14,CCC(CC)c1nc2cc(Cl)ccc2n1C1CCN(CCNC(=O)c2cccc(OC(F)(F)F)c2)CC1
+58,15,CCC(CC)c1nc2cc(Cl)ccc2n1C1CCN(CCNC(=O)c2cccc(OC(F)(F)F)c2)CC1
+58,16,CCC(CC)c1nc2ccccc2n1C1CCN(CCNC(=O)c2cccc(OC(F)(F)F)c2)CC1
+58,17,CCC(CC)c1nc2cc(Cl)ccc2n1C1CCN(CCNC(=O)c2ccc(OC)c(OC)c2)CC1
+58,18,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCN(CCCN(C)C)CC2)cc1
+58,19,CCC(=O)c1nc2cc(C(=O)OC)ccc2n1CCN1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
+58,20,CCC(=O)c1nc2cc(C(=O)OC)ccc2n1CCN1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
+59,0,COC(=O)CNc1c(Nc2ccc(C(C)(C)C)cc2Cl)c(=O)c1=O
+59,1,COC(=O)CNc1c(Nc2ccc(C(C)(C)C)cc2Cl)c(=O)c1=O
+59,2,COC(=O)CNc1c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,3,COC(=O)CNc1c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,4,COC(=O)Cn1nc(-c2nc3ccc(NC(=O)c4ccccc4)cc3s2)c2c(N)ncnc21
+59,5,COC(=O)Cn1nc(-c2nc3ccc(NC(=O)c4ccccc4)cc3s2)c2c(N)ncnc21
+59,6,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)c(Cl)c3)ncnc21
+59,7,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)c(Cl)c3)ncnc21
+59,8,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Cl)c(Cl)c3)ncnc21
+59,9,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(N4CCOCC4)cc3)ncnc21
+59,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+59,12,CC(C)Nc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+59,13,CC(Nc1nc2ccccc2s1)C(=O)NCCn1nc(-c2ccc(Cl)cc2)oc1=O
+59,14,CC(Nc1nc2ccccc2s1)C(=O)NCCn1nc(-c2ccc(Cl)cc2)oc1=O
+59,15,CC(Nc1nc2ccccc2s1)C(=O)Nc1nc2cc3nc(NCc4cccnc4)sc3cc2s1
+59,16,CC(Nc1nc2ccccc2s1)C(=O)Nc1nc2cc3nc(NCc4cccnc4)sc3cc2s1
+59,17,CC(Nc1nc2ccccc2s1)C(=O)Nc1nc2cc3nc(NCc4cccnc4)sc3cc2s1
+59,18,CC(Nc1nc2ccccc2s1)C(=O)Nc1nc2cc3nc(NCCN4CCOCC4)sc3cc2s1
+59,19,CC(Nc1nc2ccccc2s1)C(=O)Nc1nc2cc3nc(NCCN4CCOCC4)sc3cc2s1
+59,20,CC(Nc1nc2ccccc2s1)C(=O)Nc1nc2cc3nc(NCCN4CCOCC4)sc3cc2s1
+60,0,O=C(NCCOc1ccc(F)cc1)P(=O)(O)O
+60,1,O=C(NCCOc1ccc(F)cc1)P(=O)(O)O
+60,2,O=C(NCCOc1ccc(F)cc1)P(=O)(O)O
+60,3,O=C(NCCOc1ccc(F)cc1)P(=O)(O)O
+60,4,O=C(NCCOc1ccc(F)cc1)P(=O)(O)O
+60,5,O=C(NCCOc1ccc(F)cc1)P(=O)(O)O
+60,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+60,11,COc1ccccc1NC(=S)NC1CCOCC1
+60,12,COc1ccccc1NC(=S)NC1CCOCC1
+60,13,COc1ccccc1NC(=S)NC1CCOCC1
+60,14,COc1ccccc1NC(=S)NC1CCOCC1
+60,15,O=C(NC1CCOCC1)NC(CO)P(=O)(O)O
+60,16,Oc1ccccc1NC(=S)Nc1cccc2ccccc12
+60,17,Oc1ccccc1NC(=S)Nc1cccc2ccccc12
+60,18,O=P(O)(O)C(O)Nc1ccccc1O
+60,19,S=C(Nc1cccc2ccccc12)NC1CCOCC1
+60,20,CC(Nc1cc(O)cc2ccccc12)P(=O)(O)O
+61,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+61,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+61,14,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,15,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+61,16,Cn1c(-c2ccc(Cl)cc2)cn2c3ccccc3nc12
+61,17,Cn1c(-c2ccc(Cl)cc2)cn2c3ccccc3nc12
+61,18,Cn1c(-c2ccc(N)cc2)cn2ccnc12
+61,19,Cn1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1=O
+61,20,Cn1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1=O
+62,0,O=C(O)c1ccccc1Cl
+62,1,O=C(O)c1ccccc1Cl
+62,2,O=C(O)c1ccccc1Cl
+62,3,O=C(O)c1ccccc1Cl
+62,4,O=C(O)c1ccccc1Cl
+62,5,O=C(O)c1ccccc1Cl
+62,6,O=C(O)c1ccccc1Cl
+62,7,O=C(O)c1ccccc1Cl
+62,8,O=C(O)c1ccccc1Cl
+62,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+62,13,O=C(Nc1ccccc1Cl)c1ccco1
+62,14,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+62,15,COc1c(Br)c(Br)c(OC)c(OC)c1Br
+62,16,COc1c(Br)c(Br)c(OC)c(Br)c1Br
+62,17,COc1c(Br)c(Br)c(OC)c(Br)c1Br
+62,18,COc1c(Br)c(Br)c(OC)c(Br)c1Br
+62,19,COc1c(Br)c(Br)c(OC)c(Br)c1Br
+62,20,COc1c(Br)c(Br)c(OC)c(Br)c1Br
+63,0,CCN(CC)CC(O)CNC(C)(C)C
+63,1,CCN(CC)CC(O)CNC(C)(C)C
+63,2,CCN(CC)CC(O)CNC(C)(C)C
+63,3,CCN(CC)CC(O)CNC(C)(C)C
+63,4,CCN(CC)CC(O)CNC(C)(C)C
+63,5,CCN(CC)CC(O)CNC(C)(C)C
+63,6,CCN(CC)CC(O)CNC(C)(C)C
+63,7,CCN(CC)CC(O)CNC(C)(C)C
+63,8,CCN(CC)C(=O)CNC(C)c1ccco1
+63,9,CC(C)NCC(O)Cn1ccc(F)n1
+63,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+63,11,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+63,12,CCC(NCC(N)C(=O)O)c1cnccn1
+63,13,CCC(NCC(N)C(=O)O)c1cnccn1
+63,14,CCC(NCC(N)C(=O)O)c1cnccn1
+63,15,CCC(NCC(N)C(=O)O)c1cnccn1
+63,16,CCC(NCC(N)C(=O)O)c1cnccn1
+63,17,CCC(NCC(N)C(=O)O)c1cnccn1
+63,18,CCC(NC(=O)NCc1cccnc1)C1(C)CCCCC1(F)F
+63,19,Cc1nc(NC(C)CN2CCOCC2)nc(NC2CCCCC2)n1
+63,20,Cc1nc(NC(C)CN2CCOCC2)nc(NC2CCCCC2)n1
+64,0,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2C(=O)O)CC1
+64,1,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2C2CCCCC2)CC1
+64,2,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2C2CCCCC2)CC1
+64,3,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)CC1
+64,4,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)CC1
+64,5,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+64,6,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+64,7,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+64,8,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+64,9,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+64,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+64,11,CN1CCN(Cc2cc3ccc(C(=O)NC4CCOC4)cc3s2)CC1
+64,12,CN1CCN(Cc2cc3c(NC(=O)c4ccccc4)cccc3s2)CC1
+64,13,CN1CCN(Cc2cc3ccccc3s2)C(C(=O)N2CCc3ccccc32)C1
+64,14,CN1CCN(Cc2cc3ccccc3s2)C(C(=O)N2CCc3ccccc32)C1
+64,15,CN1CCN(Cc2cc3ccccc3s2)C(CN2C(=O)c3ccccc3C2=O)C1
+64,16,CN1CCN(Cc2cc3ccccc3s2)C(CN2C(=O)c3ccccc3C2=O)C1
+64,17,CN1C(=O)C2C(c3ccccc3)NN(c3ccccc3)C2N=C1NCC1CCCO1
+64,18,Cn1c(NNc2nc(-c3ccccc3)c3ccccc3n2)nc2ccccc2c1=O
+64,19,Cn1c(NNc2nc(-c3ccccc3)c3ccccc3n2)nc2ccccc2c1=O
+64,20,Cn1c(NNc2ncnc3ccccc23)nc2cc(-c3ccc[nH]3)ccc2c1=O
+65,0,O=C(NCc1ccco1)Nc1ccccc1F
+65,1,O=C(NCc1ccco1)Nc1ccccc1F
+65,2,O=C(NCc1ccco1)Nc1ccccc1F
+65,3,O=C(NCc1ccco1)Nc1ccccc1F
+65,4,O=C(NCc1ccccc1F)Oc1ccccc1[N+](=O)[O-]
+65,5,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+65,6,O=C(NC1CCS(=O)(=O)C1)c1ccccc1F
+65,7,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+65,8,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+65,9,CNC(=O)Nc1ccccc1F
+65,10,CNC(=O)Nc1ccccc1F
+65,11,CNC(=O)Nc1ccccc1I
+65,12,CNC(=O)Nc1ccccc1I
+65,13,CNC(=O)Nc1ccccc1I
+65,14,CNC(=O)Nc1ccccc1I
+65,15,CNC(=O)Nc1ccccc1I
+65,16,CNC(=O)Nc1ccccc1I
+65,17,CNC(=O)Nc1ccccc1I
+65,18,CNC(=O)Nc1ccccc1I
+65,19,CNC(=O)NC1CCCCCCC1
+65,20,CNC(=O)NC1CCCCCCC1
+66,0,O=C(C=CCCc1ccccc1)c1ccccc1F
+66,1,O=C(C=CCCc1ccccc1)c1ccccc1F
+66,2,O=C(C=Cc1ccccc1)CCc1ccccc1
+66,3,O=C(C=Cc1ccccc1)CC1SCCCS1
+66,4,O=C(C=Cc1ccccc1)CC1SCCCS1
+66,5,O=C(C=Cc1ccccc1)CC1SCCCS1
+66,6,O=C(C=Cc1ccccc1)CC1SCCCS1
+66,7,O=C(C=Cc1ccccc1)C1SCCCS1
+66,8,O=C(C=Cc1ccccc1)C1SCCCS1
+66,9,O=C(C=Cc1ccccc1)C1SCCCS1
+66,10,O=C(C=Cc1ccccc1)C1SCCCS1
+66,11,O=C(C=Cc1ccccc1)C1SCCCS1
+66,12,C[n+]1noc([O-])c1CCc1ccccc1
+66,13,C[n+]1noc([O-])c1CCc1ccccc1
+66,14,C[n+]1noc([O-])c1CCc1ccccc1
+66,15,C[n+]1noc([O-])c1Cc1ccccc1
+66,16,C[n+]1noc([O-])c1Cc1ccccc1
+66,17,C[n+]1noc([O-])c1Cc1ccccc1
+66,18,C[n+]1noc([O-])c1Cc1ccccc1
+66,19,C[n+]1noc([O-])c1Cc1ccccc1
+66,20,C[n+]1noc([O-])c1Cc1ccccc1
+67,0,O=C(O)CCCc1ccc(Cl)cc1Cl
+67,1,O=C(O)CCCc1ccc(Cl)cc1Cl
+67,2,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,3,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,4,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,5,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,6,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,7,O=C(NCCCc1ccccc1Cl)c1occc1[N+](=O)[O-]
+67,8,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,9,O=C(NCCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+67,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+67,12,O=C(NCCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccs2)C1
+67,13,O=C(NCCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccs2)C1
+67,14,O=C(NCCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccs2)C1
+67,15,O=C(CN1CCCCC1c1ccco1)NN=Cc1ccccc1Cl
+67,16,O=C(CN1CCCCC1c1ccco1)NN=Cc1ccccc1Cl
+67,17,O=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccco1
+67,18,O=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccco1
+67,19,O=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccco1
+67,20,O=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccco1
+68,0,CC(C)(C)C(=O)OCC1(c2ccc(F)cc2)CCCCC1
+68,1,CC(C)(C)C(=O)NCc1ccc(O)c(C(F)(F)F)c1
+68,2,CC(C)(C)C(=O)NCc1ccc(O)c(C(F)(F)F)c1
+68,3,CC(C)(C)C(=O)NCc1ccc(O)c(C(F)(F)F)c1
+68,4,CC(C)(C)C(=O)NCc1ccc(O)c(F)c1
+68,5,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,6,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,7,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+68,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+68,12,CC(C)(C)NC(=O)C1C(N)C(O)CC2(CCC(=O)CN2)C1O
+68,13,CC(C)(C)NC(=O)C1C(N)C(O)CC2(CCC(=O)CN2)C1O
+68,14,CC(C)(C)NC(=O)C1CCC(NC(=O)c2ccc(F)cc2)CC1
+68,15,CC(C)(C)NC(=O)C1CCC(NC(=O)c2ccc(F)cc2)CC1
+68,16,CC(C)(CNC(=O)c1ccc(-c2ccc(F)cc2)o1)Cn1cccn1
+68,17,CC(C)CN(Cc1ccco1)C(=O)c1ccc(F)cc1
+68,18,CC(C)CN(Cc1ccco1)C(=O)Nc1ccc(F)cc1
+68,19,CC(C)CN(Cc1ccco1)C(=O)Nc1ccc(F)cc1
+68,20,CC(C)CN(Cc1ccco1)C(=O)Nc1ccc(F)cc1
+69,0,COc1cc(OC)c(OC)c(C(=O)CCc2ccccc2)c1
+69,1,COc1cc(OC)c(OC)c(C(=O)CCc2ccccc2)c1
+69,2,COc1cc(OC)c(OC)c(C(=O)CCc2ccccc2)c1
+69,3,COc1cc(OC)c(OC)c(C(=O)CCc2ccccc2)c1
+69,4,COc1cc(OC)c(OC)c(C(=O)CCc2ccccc2)c1
+69,5,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,6,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+69,7,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+69,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+69,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+69,13,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+69,14,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+69,15,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+69,16,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+69,17,Cc1c(C(=O)NCc2ccccc2)oc2ccccc12
+69,18,Cc1c(C(=O)NCc2cccs2)oc2ccccc12
+69,19,Cc1c(C(=O)NCc2cccs2)oc2ccccc12
+69,20,Cc1c(C(=O)NCc2cccs2)oc2ccccc12
+70,0,O=C(O)c1ccc(C=CC(=O)c2c(O)cc(O)cc2O)cc1
+70,1,COc1ccc(OC)c(CC(=O)NCC(=O)O)c1
+70,2,COc1ccc(OC)c(CC(=O)NCC(=O)O)c1
+70,3,COc1ccc(OC)c(CC(=O)NCC(=O)O)c1
+70,4,COc1ccc(OC)c(CC(=O)NCC(=O)O)c1
+70,5,COc1ccc(OC)c(CC(=O)Nc2nnc(C(C)C)s2)c1
+70,6,COc1ccc(OC)c(C=CC(=O)C=Cc2c(OC)cccc2OC)c1
+70,7,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,8,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+70,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+70,14,COc1ccc(NC(=O)C=CC(=O)c2cccs2)c(OC)c1
+70,15,COc1ccc(NC(=O)C=Cc2nc(=O)c(C)c(C)[nH]2)cc1
+70,16,COc1ccc(NC(=O)C=Cc2nc(=O)c(C)c(C)[nH]2)c(OC)c1
+70,17,COc1ccc(NC(=O)C=Cc2nc(=O)c(C)c(C)[nH]2)c(OC)c1
+70,18,COc1ccc(NC(=O)C=Cc2cccs2)cc1NC(=O)c1ccco1
+70,19,COc1ccc(NC(=O)C=Cc2cccs2)cc1NC(=O)C1CCCO1
+70,20,COc1ccc(NC(=O)C=Cc2cc(=O)nc[nH]2)cc1OC
+71,0,COCCNC(=O)c1cccc(N(Cc2ccc(Cl)cc2)C(=O)C(C)C)c1
+71,1,COCCNC(=O)c1cccc(N(Cc2ccc(Cl)cc2)C(=O)C(C)C)c1
+71,2,COCCNC(=O)c1cccc(N(Cc2ccc(Cl)cc2)C(=O)C(C)C)c1
+71,3,COCCNC(=O)Nc1cccc(-c2nccc(N(C)c3ccccc3)n2)c1
+71,4,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+71,5,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+71,6,COCCNC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
+71,7,COCCNC(=O)N1CCc2c([nH]c3ccc(C(N)=O)cc23)C1c1ccc(OC)cc1
+71,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+71,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N(C)C)n2)CCN(C(C)=O)C3)cc1
+71,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+71,11,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+71,12,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+71,13,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+71,14,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+71,15,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+71,16,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+71,17,COc1cccc(NC(=O)N2CCC(N(C)Cc3ccc4ccccc4c3)C2)c1
+71,18,COc1cccc(NC(=O)N2CCC(N(C)Cc3ccc4ccccc4c3)C2)c1
+71,19,COc1cccc(NC(=O)N2CCC(N(C)Cc3ccc4ccccc4c3)C2)c1
+71,20,COc1cccc(NC(=O)N2CCC(N(C)Cc3ccc4ccccc4c3)C2)c1
+72,0,N#Cc1cccc(-c2ccc(-c3ccccc3)s2)c1
+72,1,N#Cc1cccc(-c2cscc2-c2ccccc2)c1
+72,2,COc1cccc(-c2ccc(C(=O)O)s2)c1
+72,3,COc1cccc(-c2ccc(C(=O)O)s2)c1
+72,4,COc1cccc(-c2ccc(C(=O)O)s2)c1
+72,5,COc1cccc(-c2ccc(C(=O)O)s2)c1
+72,6,COc1cccc(-c2ccc(C(=O)O)s2)c1
+72,7,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+72,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,9,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+72,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+72,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+73,0,CCN(CC)CCC(=O)c1c(O)nc(Cl)c(Cl)c1Cl
+73,1,CCN(CC)CCC(=O)Nc1c(Cl)cc(C)nc1Cl
+73,2,CCN(CC)CCC(=O)Nc1c(Cl)nc(Cl)c(Cl)c1Cl
+73,3,CCN(CC)CCC(=O)Nc1c(Cl)nc(Cl)c(Cl)c1Cl
+73,4,CCN(CC)CCC(=O)Nc1c(Cl)nc(Cl)c(Cl)c1Cl
+73,5,CCN(CC)CCC(=O)N1CCCC(C)(C)C2(CCCC3(CCCC(F)(F)C3)C2)C1
+73,6,CCN(CC)CCC(=O)N1CCCC(C)(O)C2(CCCC3(CCCC(F)(F)C3)C2)C1
+73,7,CCN(CC)CCC(=O)N1CCC=Cc2ncccc21
+73,8,CCN(CC)Cc1nccnc1Cl
+73,9,CCN(CC)Cc1nccnc1OC(C)C
+73,10,Cc1nonc1CC(=O)NC1CC1
+73,11,Cc1nonc1CC(=O)NC1CC1
+73,12,Cc1nonc1CNC(=O)C1CC1
+73,13,Cc1nonc1CNC(=O)C1CC1
+73,14,Cc1nonc1CNC(=O)C1CC1
+73,15,CCc1nnc(NC(=O)c2cnccn2)s1
+73,16,CCc1nnc(NC(=O)c2cnccn2)s1
+73,17,CCc1nnc(NC(=O)c2cnccn2)s1
+73,18,Cc1nc(NCC(=O)O)nc(N2CCOCC2)n1
+73,19,Cc1nc(NCC(=O)N2CCCOCC2)nc(NCC2CCCC3(CCCCC3)C23CCCCC3(F)F)n1
+73,20,Cc1nc(NCC(=O)N2CCCOCC2)nc(NCC2CCCC3(CCCCC3)C23CCCCC3(F)F)n1
+74,0,CCOC(=O)NC(C)(C)Cc1cccc(Cl)c1Cl
+74,1,CCOC(=O)NC(C)Cc1cccc(Cl)c1Cl
+74,2,CCOC(=O)NC(C)(Cc1cccc(Cl)c1)C(=O)OCC
+74,3,CCOC(=O)NC(C)(Cc1cccc(Cl)c1)C(=O)OCC
+74,4,CCS(=O)(=O)NCc1cccc(Cl)c1Cl
+74,5,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,6,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,7,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+74,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+74,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+74,12,CCS(=O)(=O)Nc1ccc(Cl)cc1-c1nnc(-c2cccnc2)o1
+74,13,CCS(=O)(=O)Nc1ccc(Cl)cc1-c1nnc(-c2cccnc2)o1
+74,14,CCS(=O)(=O)Nc1ccc(Cl)cc1-c1nnc(C)o1
+74,15,CCS(=O)(=O)Nc1ccc(Cl)cc1-c1nnc(C)o1
+74,16,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+74,17,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+74,18,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+74,19,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nnc(-c3cccnc3)o2)c1
+74,20,CCS(=O)(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
+75,0,O=C(O)c1c2c(nc3ccc(Cl)c(Cl)c13)COC2CO
+75,1,O=C(O)c1c2c(nc3ccc(Cl)c(Cl)c13)COC2CO
+75,2,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccc(Br)o1
+75,3,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccc(Br)o1
+75,4,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccc(Br)o1
+75,5,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccc(Br)o1
+75,6,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccc(Br)o1
+75,7,O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1-c1ccc(Br)o1
+75,8,O=C(O)c1[nH]c2ccc(Br)cc2c1-c1ccc(Br)o1
+75,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+75,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+75,11,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,12,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+75,13,COC1CCOC2CC3CCC(C12)N3Cc1ccc(Br)o1
+75,14,COC1CCOC2CCN(Cc3cc4cc(Cl)ccc4o3)CC12
+75,15,COC1CCOC2CCN(Cc3cc4cc(Cl)ccc4o3)CC12
+75,16,COc1ccc2c(c1)C(C1CCCCCC1)=NC(O)C1c3[nH]c4ccc(Br)cc4c3CCN21
+75,17,COc1ccc2c(c1)C(C1CCCCCC1)=NC(O)C1c3[nH]c4ccc(Br)cc4c3CCN21
+75,18,COc1ccc2c(c1)C(C1CCCCCC1)=NC(O)C1(C(=O)N(C)c3ccccc31)N2C
+75,19,COc1ccc2c(c1)C(C1CCCCCC1)=NC(O)C1(C(=O)N(C)c3ccccc31)N2C
+75,20,COc1ccc2c(c1)C(C1CCCCCC1)=NC(O)C1(C(=O)N(C)c3ccccc31)N2C
+76,0,COc1ccccc1S(=O)(=O)c1ccc(C(=O)c2ccc(F)cc2)cc1
+76,1,COc1ccccc1S(=O)(=O)c1ccc(C(=O)c2ccc(F)cc2)cc1
+76,2,COc1ccccc1S(=O)(=O)c1ccc(C(=O)c2ccc(F)cc2)cc1
+76,3,COc1ccccc1S(=O)(=O)c1ccc(C(=O)c2ccc(F)cc2)cc1
+76,4,COc1ccccc1S(=O)(=O)c1ccc(C(=O)c2ccc(F)cc2)cc1
+76,5,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)c(C)c1
+76,6,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)c(C)c1
+76,7,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+76,8,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+76,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+76,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+76,11,CC1Cc2cc3c(cc2C(C)N1)C(=O)c1c(cnn1Cc1ccccc1)C3=O
+76,12,CC1CC(C(=O)O)N2C(=O)C(Cn3cnc4ccccc43)C2C1
+76,13,CC1CC(C(=O)O)N2C(=O)C(Cn3cnc4ccccc43)C2C1
+76,14,Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccc(O)cc1
+76,15,Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccc(O)cc1
+76,16,Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccc(O)cc1
+76,17,Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccc(O)cc1
+76,18,Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccc(O)cc1
+76,19,Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccc(O)cc1
+76,20,Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccc(O)cc1
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+77,1,O=C(NCCC(O)c1ccccc1)c1ccc([N+](=O)[O-])c(Cl)c1
+77,2,O=C(NCCC(O)c1ccccc1)c1ccc([N+](=O)[O-])c(Cl)c1
+77,3,O=C(NCCC(O)c1ccccc1)c1ccc([N+](=O)[O-])c(Cl)c1
+77,4,COc1c(C)cccc1NC(=O)CC(=N)NO
+77,5,COc1c(NC(=O)CCC(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+77,6,COc1c(NC(=O)CC(C)=NNC(N)=S)c(OC)c2occc2c1[N+](=O)[O-]
+77,7,COc1c(NC(=O)CC(C)=NNC(N)=S)c(OC)c2occc2c1[N+](=O)[O-]
+77,8,COc1ccccc1NC(=S)NN=CCC(=O)c1ccc(O)cc1
+77,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+77,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+77,14,COc1ccccc1N=C(S)NCCCN(C)C
+77,15,COc1ccccc1N=C(S)NCCCN(C)C
+77,16,COc1ccccc1N=C(S)NCCCN(C)C
+77,17,COc1ccccc1N=C(S)NCCn1c(=O)sc2ccccc21
+77,18,COc1ccccc1N=C(S)NCCn1c(=O)sc2ccccc21
+77,19,S=C(Nc1ccccc1)Nc1ccc(C=NNC(=S)NC2CCCCC2)cc1
+77,20,S=C(NCc1ccccc1)NN=c1sc2ccccc2n1Cc1ccccc1
+78,0,O=C(O)CC1c2ccccc2C(=O)N1Cc1cccc(C(=O)c2cc(OCc3ccc(Cl)cc3Cl)ccc2O)c1
+78,1,O=C(NCCc1cccc(C(F)(F)F)c1)c1cccc(Br)c1C(=O)N1Cc2ccccc2CC1COc1ccc(Cl)cc1
+78,2,O=C(CN1C(=O)C(CC(=O)N2CCC(c3cccc(Cl)c3)CC2)CC2(C(=O)OCc3ccccc3)COC(C(c3ccccc3)c3ccccc3)C(c3ccc(F)cc3)=C12)Nc1ccccc1F
+78,3,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(=O)c2ccc(Cl)cc2Cl)c1
+78,4,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)OCc1cccc(C(=O)c2ccc(Cl)cc2Cl)c1
+78,5,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OC(F)(F)F)cc1
+78,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)OCc2ccccc2Cl)c1
+78,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+78,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+78,9,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+78,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+78,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+78,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+78,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+78,14,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCOc2ccc(-c3nc4ccccc4[nH]3)cc2)C1
+78,15,N=C(c1ccc2[nH]cc(CCN3CC(C(=O)Nc4cccc(Br)c4)CC3=O)c2c1)N1CCOCC1
+78,16,N=C(c1ccc2[nH]cc(CCN3CC(C(=O)Nc4cccc(Br)c4)CC3=O)c2c1)N1CCOCC1
+78,17,N=C(c1ccc2[nH]cc(CCN3CC(C(=O)Nc4cccc(Br)c4)CC3=O)c2c1)N1CCOCC1
+78,18,O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)Cc4cc(O)c(O)cc4Br)CC3)cc2)C(=O)N1
+78,19,O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)Cc4cc(O)c(O)cc4Br)CC3)cc2)C(=O)N1
+78,20,O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)Cc4ccc(O)cc4)CC3)cc2)C(=O)N1
+79,0,O=C(NN=CC(Cl)=Cc1ccccc1F)c1ccccc1F
+79,1,O=C(NN=Cc1ccccc1Cl)C(c1ccccc1)c1ccc(F)cc1
+79,2,O=C(NN=Cc1ccccc1O)C(F)(F)F
+79,3,O=C(NN=Cc1ccccc1O)C(F)(F)F
+79,4,O=C1NC(=S)NC1=Cc1ccccc1C(F)(F)F
+79,5,O=C1NC(=S)NC1=Cc1ccccc1C(F)(F)F
+79,6,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+79,7,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+79,8,O=C1NC(=S)NC1=Cc1c(C(F)(F)F)cc(O)c(O)c1O
+79,9,O=C1CNC(=S)N1Cc1ccccc1F
+79,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+79,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+79,12,O=C1NCCN1CC(O)c1cccc(F)c1
+79,13,O=C1NCCN1CC(O)c1cccc(F)c1
+79,14,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+79,15,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+79,16,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+79,17,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+79,18,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+79,19,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+79,20,O=c1[nH]c2ccccc2n1CC(O)c1ccccc1
+80,0,COc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
+80,1,COc1cccc(OC(=O)c2ccc(Cl)cc2O)c1
+80,2,COc1cccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1
+80,3,COc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
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+80,5,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
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+80,15,COc1ccc(N(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1
+80,16,COc1ccc(N(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1
+80,17,COc1ccc(N(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1
+80,18,COc1ccc(N(NC(=O)c2ccco2)C2=NS(=O)(=O)c3ccccc32)cc1
+80,19,COc1ccc(N(NC(=O)c2ccco2)C2=NS(=O)(=O)c3ccccc32)cc1
+80,20,Cc1ccc(N(NC(=O)c2ccco2)C2=NS(=O)(=O)c3ccccc32)cc1
+81,0,CS(=O)(=O)CC#Cc1ccc(C(F)(F)F)c(C2(O)CC(=O)c3cc(O)c(O)cc3O2)c1
+81,1,CS(=O)(=O)CC#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1
+81,2,CS(=O)(=O)CC#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1
+81,3,CS(=O)(=O)CC#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1
+81,4,CS(=O)(=O)CC#Cc1ccc(C2(O)OC(CO)C(O)C(O)C2O)cc1F
+81,5,CS(=O)(=O)CC#Cc1ccc(C2(O)OC(CO)C(O)C(O)C2O)cc1F
+81,6,CS(=O)(=O)CC#Cc1ccc(F)c(C(O)c2cc3ccccc3cc2O)c1
+81,7,CS(=O)(=O)CC#Cc1ccc(F)c(C(O)c2cc3ccccc3cc2O)c1
+81,8,CS(=O)(=O)CC#Cc1ccc(F)c(C2(O)c3ccc(O)cc3OC(=N)C2C#N)c1
+81,9,CS(=O)(=O)CC#Cc1ccc(F)c(OC(CO)C(O)CO)c1
+81,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+81,12,N=C(N)c1ccc(C2=C(O)C(=CC3=CC=CC(CO)(C(=O)O)C3)c3cc(F)ccc32)cc1
+81,13,N=C(N)c1ccc(OCC(O)COc2cccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1
+81,14,C[n+]1cccc2cccc(OCC(O)COc3ccc(C(=N)N)cc3F)c21
+81,15,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+81,16,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+81,17,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+81,18,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+81,19,N=C(CSC1OC(CO)C(O)C(O)C1O)N1CCCC1C(=O)O
+81,20,N=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NCCOC(c1ccccc1)c1ccccc1
+82,0,CC(C)CC(NC(=O)c1cccc(-c2cccc(-c3cccnc3)c2)c1)C(=O)O
+82,1,CC(C)CNC(=O)c1cccc(-c2ccnc3c(-c4cccc(C(F)(F)F)c4)cnn23)c1
+82,2,CC(C)CN(Cc1cccc(-c2cccc(C(F)(F)F)c2)c1)C(=O)c1nccs1
+82,3,CC(C)CN(Cc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1)C(=O)c1cscn1
+82,4,CC(C)CN(Cc1cccc(-c2cccc(C(F)(F)F)c2)c1)C(=O)c1cscn1
+82,5,CC(C)CN(Cc1cccc(-c2csc(C(C)C)n2)c1)C(=O)Nc1ccccc1F
+82,6,CCC(C)c1nn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(=O)n1C1CCCCC1
+82,7,CCC(C)c1nn(-c2cccc(C(=O)Nc3nccs3)c2)c(=O)n1-c1ccccc1
+82,8,CCC(C(=O)NCc1ccc2cnn(-c3ccccc3)c2c1)n1ccnc1
+82,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+82,13,CCC(C(=O)Nc1cccc(Cn2cncn2)c1)n1c(=O)c(-c2ccccc2)nc2ccccc21
+82,14,CCC(C(=O)Nc1ccc2nc(CN3CCCCC3)sc2c1)n1ccnc1
+82,15,CCC(C(=O)Nc1ccc2nc(CN3CCCCC3)sc2c1)n1ccnc1
+82,16,CCC(Cn1nc(-c2cccc(-n3cccn3)c2)n(Cc2ccccc2)c1=S)N1CCCC1
+82,17,CCC(Cn1nc(-c2cccc(NC(C)=O)c2)n(C2CCCCC2)c1=O)N1CCCC1
+82,18,CCC(Cn1nc(-c2ccccc2)n(-c2ccc(-n3ccnn3)cc2)c1=O)N(O)C(C)=O
+82,19,Cc1cc(Nc2ncnc3ccc(-c4cn(Cc5ccccc5)nn4)cc23)nc(C)n1
+82,20,Cc1cc(Nc2ncnc3ccc(-c4cn(Cc5ccccc5)nn4)cc23)nc(C)n1
+83,0,O=c1cc(CN2CCN(Cc3ccccc3Cl)CC2)oc(C(F)(F)F)c1
+83,1,O=c1cc(CN2CCN(c3ncccn3)CC2)oc(-c2ccccc2Cl)c1O
+83,2,O=c1cc(CN2CCN(c3ncccn3)CC2)oc(-c2ccccc2Cl)c1O
+83,3,O=c1c2sc(-c3ccccc3F)cc2nc(NCc2cccnc2)n1CCc1ccccc1
+83,4,O=c1c2sc(-c3ccccc3F)cc2nc(NCc2cccnc2)n1CCc1ccccc1
+83,5,O=c1[nH]c(N2CCOCC2)ncc1CCCN1CCc2ccccc2C1
+83,6,O=c1[nH]c(N2CCOCC2)ncc1CCNc1ccnc2cc(Cl)ccc12
+83,7,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+83,8,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+83,9,O=c1[nH]c(N2CCOCC2)ncc1CCNc1c2ccccc2nc2ccccc12
+83,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+83,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+83,12,Cn1cc(CN2CCCN(Cc3cccnc3)C2c2ccccc2)c2ccccc21
+83,13,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+83,14,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+83,15,Cn1cnc2c(NCCN3CCCC3)nc(C#N)nc21
+83,16,Cc1c(-c2nc(NCCN3CCCC3)c3ncn(C)c3n2)c(=O)n(-c2ccccc2)n1C
+83,17,Cc1c(-c2nc(NCCN3CCCC3)c3ncn(C)c3n2)c(=O)n(-c2ccccc2)n1C
+83,18,Brc1ccc2nc(NC3=NCCN3)nc(NCCCN3CCOCC3)c2c1
+83,19,Brc1ccc2nc(NC3=NCNCN3)nc(NCCN3CCCCC3)c2c1
+83,20,Brc1ccc2nc(NC3=NCNCN3)nc(NCCN3CCCCC3)c2c1
+84,0,O=C(O)Cc1cc(Cl)c(O)c(Oc2ccc(Cl)cc2)c1
+84,1,O=C(O)Cc1cc(Cl)c(O)c(Oc2ccc(Cl)cc2)c1
+84,2,O=C(O)Cc1cc(Cl)c(O)c(Oc2ccc(F)cc2)c1
+84,3,O=C(O)Cc1cc(Cl)c(O)c(Oc2ccc(F)cc2)c1
+84,4,O=C(O)c1cccnc1Oc1ccc(C(F)(F)F)cc1
+84,5,O=C(COc1ccc(F)cc1Cl)NCc1ccco1
+84,6,O=C(COc1ccc(F)cc1Cl)NCc1ccco1
+84,7,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+84,8,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+84,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+84,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+84,12,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+84,13,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
+84,14,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
+84,15,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
+84,16,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
+84,17,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
+84,18,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
+84,19,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
+84,20,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Oc2ccccc2)cc1
+85,0,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,1,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,2,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,3,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,4,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,5,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,6,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,7,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,8,CNC(=O)Cc1ccc(Oc2ccccn2)cc1
+85,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+85,12,CNC(=O)c1ccc(Oc2ccccc2)cn1
+85,13,NCCNc1nccc(Oc2ccccc2)n1
+85,14,NCCNc1nccc(Oc2ccccc2)n1
+85,15,NCCNc1nccc(Oc2ccccc2)n1
+85,16,NCCNc1nccc(Oc2ccccc2)n1
+85,17,NCCNc1nccc(Oc2ccccc2)n1
+85,18,NCCNc1nccc(Oc2ccccc2)n1
+85,19,NCCNc1nncc2ccccc12
+85,20,NCCNc1nncc2ccccc12
+86,0,CCOc1cc(-c2noc(-c3cc(OC)c(OC)c(OC)c3)n2)ccc1OCC(=O)N(C)C
+86,1,CCOc1cc(-c2noc(-c3cc(OC)c(OC)c(OC)c3)n2)ccc1OCC(=O)N(C)C
+86,2,CCOc1cc(C=NNC(=O)c2ccccc2C(=O)O)ccc1O
+86,3,CCOc1cc(C2=NOC(C(=O)Nc3ccccc3OC)C2)ccc1OCc1ccccc1
+86,4,CCOc1cc(C2=NOC(C(=O)Nc3ccccc3OC)C2)ccc1OCc1ccccc1
+86,5,CCOc1ccc(S(=O)(=O)NCCc2ccccc2OC)cc1-c1cnco1
+86,6,CCOc1ccc(S(=O)(=O)N2CCCC2CCO)cc1C(=O)O
+86,7,CCOc1ccc(S(=O)(=O)N2CCCC2CCO)cc1C(=O)O
+86,8,CCOc1ccc(S(=O)(=O)N2CCCC2CNC(C)=O)cc1
+86,9,CCOc1ccc2c(c1)-c1ccccc1C(CNC(=O)c1ccccc1OC)CO2
+86,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+86,11,CCOc1ccc2c(c1)C(NCc1nc(-c3ccccc3)no1)CCCO2
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+97,13,CNc1nnc(N)s1
+97,14,CNc1nnc(N)s1
+97,15,CNc1nnc(N)s1
+97,16,CNc1nnc(N)s1
+97,17,CNc1nnc(N)s1
+97,18,CNc1nccnc1N
+97,19,CNc1nccnc1N
+97,20,CNc1nccnc1N
+98,0,O=C(CSc1cccc(Cl)c1)NC1CC1
+98,1,O=C(CSc1ccc(Cl)cc1Cl)Nc1nccs1
+98,2,O=C(c1ccc(Br)s1)N1CCC(N2CCOCC2)CC1
+98,3,O=C(c1ccc(Br)s1)N1CCC(N2CCOCC2)CC1
+98,4,O=C(c1ccc(Br)s1)N1CCc2ccccc21
+98,5,O=C(c1ccc(Br)s1)N1CCc2ccccc21
+98,6,O=C(c1ccc(Br)s1)N1CCc2ccccc21
+98,7,O=C(c1ccc(Br)s1)N1CCC(N2CCOCC2)C1
+98,8,O=C(C1CCN(C(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2)CC1
+98,9,O=C(C1CCN(C(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2)CC1
+98,10,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,11,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,12,O=C(Nc1ccc(Br)cc1Cl)c1ccsc1
+98,13,O=C(Nc1ccc(Br)cc1)C1CCCN1c1cccnc1
+98,14,O=C(Nc1ccc(Br)cc1)C1CCCN1c1cccnc1
+98,15,O=C(Nc1ccc(Br)cc1)C1CCCN1c1cccnc1
+98,16,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)[nH]1
+98,17,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)[nH]1
+98,18,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)[nH]1
+98,19,O=c1cc(N2CCN(C3CCCCCC3)CC2)[nH]c(=O)[nH]1
+98,20,O=c1cc(N2CCN(C3CCCCCC3)CC2)[nH]c(=O)[nH]1
+99,0,CCCCCC(C)(O)c1cc2c(c(OC)c1)C1C(OC)=C(OC)C(OC)=CC1C=C2
+99,1,CCCCCC(C)(O)c1cc2c(c(OC)c1)C1C(OC)=C(OC)C(OC)=CC1C=C2
+99,2,CCCCCC1(O)C=CCC2C3=C(C(=O)c4c(O)cc(O)cc4C3=O)C(O)=CC21
+99,3,CCCCCC1(O)C=CCC2C3=C(C(=O)c4c(O)cc(O)cc4C3=O)C(O)=CC21
+99,4,CCCCCC1(O)C=CCC2C3=C(C(=O)c4c(O)cc(O)cc4C3=O)C(O)=CC21
+99,5,CCCCCC1(O)C=CCC2C3=C(C(=O)c4c(O)cc(O)cc4C3=O)C(O)=CC21
+99,6,CCCCC(C)(O)c1cc(OC)c2c[n+](C)ccc2c1
+99,7,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1c(O)cccc1C3=O
+99,8,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,9,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,10,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,11,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,12,CC(C)(C)C1c2c(O)c3c(c(O)c2CCC1(C)O)C(=O)c1cc(N)ccc1C3=O
+99,13,CC(C)(C)C1CCCc2c(O)cc(N=Nc3ccc([N+](=O)[O-])cc3)cc21
+99,14,CCCCC1(O)c2cc(O)ccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
+99,15,CCCCC1(O)c2cc(O)ccc2-c2ccc(N=Nc3c(O)ccc(C)c3Cl)cc21
+99,16,CCCCC1(O)c2cc(O)ccc2-c2ccc(N=Nc3c(O)ccc(C)c3Cl)cc21
+99,17,CCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
+99,18,CCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
+99,19,CCCC1Oc2ccc(OC)cc2-c2ccc3c(cc(N)c(=O)n3C)c21
+99,20,CCCC1Oc2ccc(OC)cc2C2C1=C1C(=O)N(c3ccccc3)C(=O)C1n1c(=O)n(C)c(=O)n12
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..69a0c460a54defdf7d1c3e72d1bc69874306e0ff
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_random/10_100/output.txt
@@ -0,0 +1,572 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=none --contrastive_SSL=contrastive_SSL_random --alpha_step_option=first_last --alpha_01=1 --alpha_02=0 --alpha_03=0 --output_folder=results_manipulation/chembl/contrastive_SSL_random/10_100
+Fri Aug 26 19:17:07 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1, alpha=3.0, alpha_01=1.0, alpha_02=0.0, alpha_03=0.0, alpha_split_num=21, alpha_step_option='first_last', alpha_step_option_random_num=20, atom_vocab=<hgraph.vocab.Vocab object at 0x2b16c92dbb50>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_random', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='none', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_random/10_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_random/10_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_random/10_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 22.53 seconds, Data: Fri Aug 26 19:19:32 2022
+Loading from results_manipulation/chembl/contrastive_SSL_random/10_100/generated_latent_z.npy.
+valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
+invalid count: 0
+(2, 0)	tanimoto	direction-0	success ratio: 1.0
+(2, 0.2)	tanimoto	direction-0	success ratio: 17.0
+(3, 0)	tanimoto	direction-0	success ratio: 1.0
+(3, 0.2)	tanimoto	direction-0	success ratio: 17.0
+(4, 0)	tanimoto	direction-0	success ratio: 1.0
+(4, 0.2)	tanimoto	direction-0	success ratio: 17.0
+(5, 0)	tanimoto	direction-0	success ratio: 1.0
+(5, 0.2)	tanimoto	direction-0	success ratio: 17.0
+invalid count: 0
+(2, 0)	tanimoto	direction-1	success ratio: 8.0
+(2, 0.2)	tanimoto	direction-1	success ratio: 32.0
+(3, 0)	tanimoto	direction-1	success ratio: 8.0
+(3, 0.2)	tanimoto	direction-1	success ratio: 32.0
+(4, 0)	tanimoto	direction-1	success ratio: 8.0
+(4, 0.2)	tanimoto	direction-1	success ratio: 32.0
+(5, 0)	tanimoto	direction-1	success ratio: 7.0
+(5, 0.2)	tanimoto	direction-1	success ratio: 31.0
+invalid count: 0
+(2, 0)	tanimoto	direction-2	success ratio: 14.0
+(2, 0.2)	tanimoto	direction-2	success ratio: 42.0
+(3, 0)	tanimoto	direction-2	success ratio: 14.0
+(3, 0.2)	tanimoto	direction-2	success ratio: 42.0
+(4, 0)	tanimoto	direction-2	success ratio: 14.0
+(4, 0.2)	tanimoto	direction-2	success ratio: 42.0
+(5, 0)	tanimoto	direction-2	success ratio: 11.0
+(5, 0.2)	tanimoto	direction-2	success ratio: 39.0
+invalid count: 0
+(2, 0)	tanimoto	direction-3	success ratio: 8.0
+(2, 0.2)	tanimoto	direction-3	success ratio: 45.0
+(3, 0)	tanimoto	direction-3	success ratio: 8.0
+(3, 0.2)	tanimoto	direction-3	success ratio: 45.0
+(4, 0)	tanimoto	direction-3	success ratio: 6.0
+(4, 0.2)	tanimoto	direction-3	success ratio: 43.0
+(5, 0)	tanimoto	direction-3	success ratio: 5.0
+(5, 0.2)	tanimoto	direction-3	success ratio: 42.0
+invalid count: 0
+(2, 0)	tanimoto	direction-4	success ratio: 5.0
+(2, 0.2)	tanimoto	direction-4	success ratio: 34.0
+(3, 0)	tanimoto	direction-4	success ratio: 5.0
+(3, 0.2)	tanimoto	direction-4	success ratio: 34.0
+(4, 0)	tanimoto	direction-4	success ratio: 5.0
+(4, 0.2)	tanimoto	direction-4	success ratio: 34.0
+(5, 0)	tanimoto	direction-4	success ratio: 5.0
+(5, 0.2)	tanimoto	direction-4	success ratio: 34.0
+invalid count: 0
+(2, 0)	tanimoto	direction-5	success ratio: 1.0
+(2, 0.2)	tanimoto	direction-5	success ratio: 29.0
+(3, 0)	tanimoto	direction-5	success ratio: 1.0
+(3, 0.2)	tanimoto	direction-5	success ratio: 29.0
+(4, 0)	tanimoto	direction-5	success ratio: 1.0
+(4, 0.2)	tanimoto	direction-5	success ratio: 29.0
+(5, 0)	tanimoto	direction-5	success ratio: 1.0
+(5, 0.2)	tanimoto	direction-5	success ratio: 29.0
+invalid count: 0
+(2, 0)	tanimoto	direction-6	success ratio: 4.0
+(2, 0.2)	tanimoto	direction-6	success ratio: 30.0
+(3, 0)	tanimoto	direction-6	success ratio: 4.0
+(3, 0.2)	tanimoto	direction-6	success ratio: 30.0
+(4, 0)	tanimoto	direction-6	success ratio: 4.0
+(4, 0.2)	tanimoto	direction-6	success ratio: 30.0
+(5, 0)	tanimoto	direction-6	success ratio: 3.0
+(5, 0.2)	tanimoto	direction-6	success ratio: 29.0
+invalid count: 0
+(2, 0)	tanimoto	direction-7	success ratio: 5.0
+(2, 0.2)	tanimoto	direction-7	success ratio: 32.0
+(3, 0)	tanimoto	direction-7	success ratio: 5.0
+(3, 0.2)	tanimoto	direction-7	success ratio: 32.0
+(4, 0)	tanimoto	direction-7	success ratio: 4.0
+(4, 0.2)	tanimoto	direction-7	success ratio: 31.0
+(5, 0)	tanimoto	direction-7	success ratio: 3.0
+(5, 0.2)	tanimoto	direction-7	success ratio: 30.0
+invalid count: 0
+(2, 0)	tanimoto	direction-8	success ratio: 5.0
+(2, 0.2)	tanimoto	direction-8	success ratio: 35.0
+(3, 0)	tanimoto	direction-8	success ratio: 4.0
+(3, 0.2)	tanimoto	direction-8	success ratio: 34.0
+(4, 0)	tanimoto	direction-8	success ratio: 4.0
+(4, 0.2)	tanimoto	direction-8	success ratio: 34.0
+(5, 0)	tanimoto	direction-8	success ratio: 4.0
+(5, 0.2)	tanimoto	direction-8	success ratio: 34.0
+invalid count: 0
+(2, 0)	tanimoto	direction-9	success ratio: 5.0
+(2, 0.2)	tanimoto	direction-9	success ratio: 40.0
+(3, 0)	tanimoto	direction-9	success ratio: 5.0
+(3, 0.2)	tanimoto	direction-9	success ratio: 40.0
+(4, 0)	tanimoto	direction-9	success ratio: 5.0
+(4, 0.2)	tanimoto	direction-9	success ratio: 40.0
+(5, 0)	tanimoto	direction-9	success ratio: 5.0
+(5, 0.2)	tanimoto	direction-9	success ratio: 40.0
+invalid count: 0
+(2, 0)	MolLogP	direction-0	success ratio: 1.0
+(2, 0.2)	MolLogP	direction-0	success ratio: 3.0
+(3, 0)	MolLogP	direction-0	success ratio: 1.0
+(3, 0.2)	MolLogP	direction-0	success ratio: 3.0
+(4, 0)	MolLogP	direction-0	success ratio: 1.0
+(4, 0.2)	MolLogP	direction-0	success ratio: 3.0
+(5, 0)	MolLogP	direction-0	success ratio: 1.0
+(5, 0.2)	MolLogP	direction-0	success ratio: 3.0
+invalid count: 0
+(2, 0)	MolLogP	direction-1	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-1	success ratio: 7.0
+(3, 0)	MolLogP	direction-1	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-1	success ratio: 7.0
+(4, 0)	MolLogP	direction-1	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-1	success ratio: 7.0
+(5, 0)	MolLogP	direction-1	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-1	success ratio: 7.0
+invalid count: 0
+(2, 0)	MolLogP	direction-2	success ratio: 2.0
+(2, 0.2)	MolLogP	direction-2	success ratio: 8.0
+(3, 0)	MolLogP	direction-2	success ratio: 2.0
+(3, 0.2)	MolLogP	direction-2	success ratio: 8.0
+(4, 0)	MolLogP	direction-2	success ratio: 2.0
+(4, 0.2)	MolLogP	direction-2	success ratio: 8.0
+(5, 0)	MolLogP	direction-2	success ratio: 1.0
+(5, 0.2)	MolLogP	direction-2	success ratio: 7.0
+invalid count: 0
+(2, 0)	MolLogP	direction-3	success ratio: 3.0
+(2, 0.2)	MolLogP	direction-3	success ratio: 12.0
+(3, 0)	MolLogP	direction-3	success ratio: 3.0
+(3, 0.2)	MolLogP	direction-3	success ratio: 12.0
+(4, 0)	MolLogP	direction-3	success ratio: 1.0
+(4, 0.2)	MolLogP	direction-3	success ratio: 10.0
+(5, 0)	MolLogP	direction-3	success ratio: 1.0
+(5, 0.2)	MolLogP	direction-3	success ratio: 10.0
+invalid count: 0
+(2, 0)	MolLogP	direction-4	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-4	success ratio: 3.0
+(3, 0)	MolLogP	direction-4	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-4	success ratio: 3.0
+(4, 0)	MolLogP	direction-4	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-4	success ratio: 3.0
+(5, 0)	MolLogP	direction-4	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-4	success ratio: 3.0
+invalid count: 0
+(2, 0)	MolLogP	direction-5	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-5	success ratio: 5.0
+(3, 0)	MolLogP	direction-5	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-5	success ratio: 5.0
+(4, 0)	MolLogP	direction-5	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-5	success ratio: 5.0
+(5, 0)	MolLogP	direction-5	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-5	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolLogP	direction-6	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-6	success ratio: 7.0
+(3, 0)	MolLogP	direction-6	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-6	success ratio: 7.0
+(4, 0)	MolLogP	direction-6	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-6	success ratio: 7.0
+(5, 0)	MolLogP	direction-6	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-6	success ratio: 7.0
+invalid count: 0
+(2, 0)	MolLogP	direction-7	success ratio: 0.0
+(2, 0.2)	MolLogP	direction-7	success ratio: 4.0
+(3, 0)	MolLogP	direction-7	success ratio: 0.0
+(3, 0.2)	MolLogP	direction-7	success ratio: 4.0
+(4, 0)	MolLogP	direction-7	success ratio: 0.0
+(4, 0.2)	MolLogP	direction-7	success ratio: 4.0
+(5, 0)	MolLogP	direction-7	success ratio: 0.0
+(5, 0.2)	MolLogP	direction-7	success ratio: 4.0
+invalid count: 0
+(2, 0)	MolLogP	direction-8	success ratio: 2.0
+(2, 0.2)	MolLogP	direction-8	success ratio: 8.0
+(3, 0)	MolLogP	direction-8	success ratio: 1.0
+(3, 0.2)	MolLogP	direction-8	success ratio: 7.0
+(4, 0)	MolLogP	direction-8	success ratio: 1.0
+(4, 0.2)	MolLogP	direction-8	success ratio: 7.0
+(5, 0)	MolLogP	direction-8	success ratio: 1.0
+(5, 0.2)	MolLogP	direction-8	success ratio: 7.0
+invalid count: 0
+(2, 0)	MolLogP	direction-9	success ratio: 1.0
+(2, 0.2)	MolLogP	direction-9	success ratio: 5.0
+(3, 0)	MolLogP	direction-9	success ratio: 1.0
+(3, 0.2)	MolLogP	direction-9	success ratio: 5.0
+(4, 0)	MolLogP	direction-9	success ratio: 1.0
+(4, 0.2)	MolLogP	direction-9	success ratio: 5.0
+(5, 0)	MolLogP	direction-9	success ratio: 1.0
+(5, 0.2)	MolLogP	direction-9	success ratio: 5.0
+invalid count: 0
+(2, 0)	TPSA	direction-0	success ratio: 1.0
+(2, 0.2)	TPSA	direction-0	success ratio: 8.0
+(3, 0)	TPSA	direction-0	success ratio: 1.0
+(3, 0.2)	TPSA	direction-0	success ratio: 8.0
+(4, 0)	TPSA	direction-0	success ratio: 1.0
+(4, 0.2)	TPSA	direction-0	success ratio: 8.0
+(5, 0)	TPSA	direction-0	success ratio: 1.0
+(5, 0.2)	TPSA	direction-0	success ratio: 8.0
+invalid count: 0
+(2, 0)	TPSA	direction-1	success ratio: 2.0
+(2, 0.2)	TPSA	direction-1	success ratio: 12.0
+(3, 0)	TPSA	direction-1	success ratio: 2.0
+(3, 0.2)	TPSA	direction-1	success ratio: 12.0
+(4, 0)	TPSA	direction-1	success ratio: 2.0
+(4, 0.2)	TPSA	direction-1	success ratio: 12.0
+(5, 0)	TPSA	direction-1	success ratio: 1.0
+(5, 0.2)	TPSA	direction-1	success ratio: 11.0
+invalid count: 0
+(2, 0)	TPSA	direction-2	success ratio: 3.0
+(2, 0.2)	TPSA	direction-2	success ratio: 7.0
+(3, 0)	TPSA	direction-2	success ratio: 3.0
+(3, 0.2)	TPSA	direction-2	success ratio: 7.0
+(4, 0)	TPSA	direction-2	success ratio: 3.0
+(4, 0.2)	TPSA	direction-2	success ratio: 7.0
+(5, 0)	TPSA	direction-2	success ratio: 2.0
+(5, 0.2)	TPSA	direction-2	success ratio: 6.0
+invalid count: 0
+(2, 0)	TPSA	direction-3	success ratio: 5.0
+(2, 0.2)	TPSA	direction-3	success ratio: 9.0
+(3, 0)	TPSA	direction-3	success ratio: 5.0
+(3, 0.2)	TPSA	direction-3	success ratio: 9.0
+(4, 0)	TPSA	direction-3	success ratio: 4.0
+(4, 0.2)	TPSA	direction-3	success ratio: 8.0
+(5, 0)	TPSA	direction-3	success ratio: 4.0
+(5, 0.2)	TPSA	direction-3	success ratio: 8.0
+invalid count: 0
+(2, 0)	TPSA	direction-4	success ratio: 1.0
+(2, 0.2)	TPSA	direction-4	success ratio: 8.0
+(3, 0)	TPSA	direction-4	success ratio: 1.0
+(3, 0.2)	TPSA	direction-4	success ratio: 8.0
+(4, 0)	TPSA	direction-4	success ratio: 1.0
+(4, 0.2)	TPSA	direction-4	success ratio: 8.0
+(5, 0)	TPSA	direction-4	success ratio: 1.0
+(5, 0.2)	TPSA	direction-4	success ratio: 8.0
+invalid count: 0
+(2, 0)	TPSA	direction-5	success ratio: 1.0
+(2, 0.2)	TPSA	direction-5	success ratio: 14.0
+(3, 0)	TPSA	direction-5	success ratio: 1.0
+(3, 0.2)	TPSA	direction-5	success ratio: 14.0
+(4, 0)	TPSA	direction-5	success ratio: 1.0
+(4, 0.2)	TPSA	direction-5	success ratio: 14.0
+(5, 0)	TPSA	direction-5	success ratio: 1.0
+(5, 0.2)	TPSA	direction-5	success ratio: 14.0
+invalid count: 0
+(2, 0)	TPSA	direction-6	success ratio: 0.0
+(2, 0.2)	TPSA	direction-6	success ratio: 3.0
+(3, 0)	TPSA	direction-6	success ratio: 0.0
+(3, 0.2)	TPSA	direction-6	success ratio: 3.0
+(4, 0)	TPSA	direction-6	success ratio: 0.0
+(4, 0.2)	TPSA	direction-6	success ratio: 3.0
+(5, 0)	TPSA	direction-6	success ratio: 0.0
+(5, 0.2)	TPSA	direction-6	success ratio: 3.0
+invalid count: 0
+(2, 0)	TPSA	direction-7	success ratio: 1.0
+(2, 0.2)	TPSA	direction-7	success ratio: 4.0
+(3, 0)	TPSA	direction-7	success ratio: 1.0
+(3, 0.2)	TPSA	direction-7	success ratio: 4.0
+(4, 0)	TPSA	direction-7	success ratio: 0.0
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+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 17.0, ('tanimoto', 0, 3, 0.2): 17.0, ('tanimoto', 0, 4, 0.2): 17.0, ('tanimoto', 0, 5, 0.2): 17.0, ('tanimoto', 0, 2, 0): 1.0, ('tanimoto', 0, 3, 0): 1.0, ('tanimoto', 0, 4, 0): 1.0, ('tanimoto', 0, 5, 0): 1.0, ('tanimoto', 1, 2, 0.2): 32.0, ('tanimoto', 1, 3, 0.2): 32.0, ('tanimoto', 1, 4, 0.2): 32.0, ('tanimoto', 1, 5, 0.2): 31.0, ('tanimoto', 1, 2, 0): 8.0, ('tanimoto', 1, 3, 0): 8.0, ('tanimoto', 1, 4, 0): 8.0, ('tanimoto', 1, 5, 0): 7.0, ('tanimoto', 2, 2, 0.2): 42.0, ('tanimoto', 2, 3, 0.2): 42.0, ('tanimoto', 2, 4, 0.2): 42.0, ('tanimoto', 2, 5, 0.2): 39.0, ('tanimoto', 2, 2, 0): 14.0, ('tanimoto', 2, 3, 0): 14.0, ('tanimoto', 2, 4, 0): 14.0, ('tanimoto', 2, 5, 0): 11.0, ('tanimoto', 3, 2, 0.2): 45.0, ('tanimoto', 3, 3, 0.2): 45.0, ('tanimoto', 3, 4, 0.2): 43.0, ('tanimoto', 3, 5, 0.2): 42.0, ('tanimoto', 3, 2, 0): 8.0, ('tanimoto', 3, 3, 0): 8.0, ('tanimoto', 3, 4, 0): 6.0, ('tanimoto', 3, 5, 0): 5.0, ('tanimoto', 4, 2, 0): 5.0, ('tanimoto', 4, 2, 0.2): 34.0, ('tanimoto', 4, 3, 0): 5.0, ('tanimoto', 4, 3, 0.2): 34.0, ('tanimoto', 4, 4, 0): 5.0, ('tanimoto', 4, 4, 0.2): 34.0, ('tanimoto', 4, 5, 0): 5.0, ('tanimoto', 4, 5, 0.2): 34.0, ('tanimoto', 5, 2, 0.2): 29.0, ('tanimoto', 5, 3, 0.2): 29.0, ('tanimoto', 5, 4, 0.2): 29.0, ('tanimoto', 5, 5, 0.2): 29.0, ('tanimoto', 5, 2, 0): 1.0, ('tanimoto', 5, 3, 0): 1.0, ('tanimoto', 5, 4, 0): 1.0, ('tanimoto', 5, 5, 0): 1.0, ('tanimoto', 6, 2, 0.2): 30.0, ('tanimoto', 6, 3, 0.2): 30.0, ('tanimoto', 6, 4, 0.2): 30.0, ('tanimoto', 6, 5, 0.2): 29.0, ('tanimoto', 6, 2, 0): 4.0, ('tanimoto', 6, 3, 0): 4.0, ('tanimoto', 6, 4, 0): 4.0, ('tanimoto', 6, 5, 0): 3.0, ('tanimoto', 7, 2, 0): 5.0, ('tanimoto', 7, 2, 0.2): 32.0, ('tanimoto', 7, 3, 0): 5.0, ('tanimoto', 7, 3, 0.2): 32.0, ('tanimoto', 7, 4, 0.2): 31.0, ('tanimoto', 7, 5, 0.2): 30.0, ('tanimoto', 7, 4, 0): 4.0, ('tanimoto', 7, 5, 0): 3.0, ('tanimoto', 8, 2, 0.2): 35.0, ('tanimoto', 8, 3, 0.2): 34.0, ('tanimoto', 8, 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3, 0): 2.0, ('MolLogP', 2, 4, 0): 2.0, ('MolLogP', 2, 5, 0): 1.0, ('MolLogP', 3, 2, 0): 3.0, ('MolLogP', 3, 2, 0.2): 12.0, ('MolLogP', 3, 3, 0): 3.0, ('MolLogP', 3, 3, 0.2): 12.0, ('MolLogP', 3, 4, 0.2): 10.0, ('MolLogP', 3, 5, 0.2): 10.0, ('MolLogP', 3, 4, 0): 1.0, ('MolLogP', 3, 5, 0): 1.0, ('MolLogP', 4, 2, 0.2): 3.0, ('MolLogP', 4, 3, 0.2): 3.0, ('MolLogP', 4, 4, 0.2): 3.0, ('MolLogP', 4, 5, 0.2): 3.0, ('MolLogP', 4, 2, 0): 0.0, ('MolLogP', 4, 3, 0): 0.0, ('MolLogP', 4, 4, 0): 0.0, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0.2): 5.0, ('MolLogP', 5, 3, 0.2): 5.0, ('MolLogP', 5, 4, 0.2): 5.0, ('MolLogP', 5, 5, 0.2): 5.0, ('MolLogP', 5, 2, 0): 0.0, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0.2): 7.0, ('MolLogP', 6, 3, 0.2): 7.0, ('MolLogP', 6, 4, 0.2): 7.0, ('MolLogP', 6, 5, 0.2): 7.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 7, 2, 0.2): 4.0, ('MolLogP', 7, 3, 0.2): 4.0, ('MolLogP', 7, 4, 0.2): 4.0, ('MolLogP', 7, 5, 0.2): 4.0, ('MolLogP', 7, 2, 0): 0.0, ('MolLogP', 7, 3, 0): 0.0, ('MolLogP', 7, 4, 0): 0.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0.2): 8.0, ('MolLogP', 8, 3, 0.2): 7.0, ('MolLogP', 8, 4, 0.2): 7.0, ('MolLogP', 8, 5, 0.2): 7.0, ('MolLogP', 8, 2, 0): 2.0, ('MolLogP', 8, 3, 0): 1.0, ('MolLogP', 8, 4, 0): 1.0, ('MolLogP', 8, 5, 0): 1.0, ('MolLogP', 9, 2, 0.2): 5.0, ('MolLogP', 9, 3, 0.2): 5.0, ('MolLogP', 9, 4, 0.2): 5.0, ('MolLogP', 9, 5, 0.2): 5.0, ('MolLogP', 9, 2, 0): 1.0, ('MolLogP', 9, 3, 0): 1.0, ('MolLogP', 9, 4, 0): 1.0, ('MolLogP', 9, 5, 0): 1.0, ('TPSA', 0, 2, 0.2): 8.0, ('TPSA', 0, 3, 0.2): 8.0, ('TPSA', 0, 4, 0.2): 8.0, ('TPSA', 0, 5, 0.2): 8.0, ('TPSA', 0, 2, 0): 1.0, ('TPSA', 0, 3, 0): 1.0, ('TPSA', 0, 4, 0): 1.0, ('TPSA', 0, 5, 0): 1.0, ('TPSA', 1, 2, 0.2): 12.0, ('TPSA', 1, 3, 0.2): 12.0, ('TPSA', 1, 4, 0.2): 12.0, ('TPSA', 1, 5, 0.2): 11.0, ('TPSA', 1, 2, 0): 2.0, ('TPSA', 1, 3, 0): 2.0, ('TPSA', 1, 4, 0): 2.0, ('TPSA', 1, 5, 0): 1.0, ('TPSA', 2, 2, 0.2): 7.0, ('TPSA', 2, 3, 0.2): 7.0, ('TPSA', 2, 4, 0.2): 7.0, ('TPSA', 2, 5, 0.2): 6.0, ('TPSA', 2, 2, 0): 3.0, ('TPSA', 2, 3, 0): 3.0, ('TPSA', 2, 4, 0): 3.0, ('TPSA', 2, 5, 0): 2.0, ('TPSA', 3, 2, 0): 5.0, ('TPSA', 3, 2, 0.2): 9.0, ('TPSA', 3, 3, 0): 5.0, ('TPSA', 3, 3, 0.2): 9.0, ('TPSA', 3, 4, 0.2): 8.0, ('TPSA', 3, 5, 0.2): 8.0, ('TPSA', 3, 4, 0): 4.0, ('TPSA', 3, 5, 0): 4.0, ('TPSA', 4, 2, 0.2): 8.0, ('TPSA', 4, 3, 0.2): 8.0, ('TPSA', 4, 4, 0.2): 8.0, ('TPSA', 4, 5, 0.2): 8.0, ('TPSA', 4, 2, 0): 1.0, ('TPSA', 4, 3, 0): 1.0, ('TPSA', 4, 4, 0): 1.0, ('TPSA', 4, 5, 0): 1.0, ('TPSA', 5, 2, 0.2): 14.0, ('TPSA', 5, 3, 0.2): 14.0, ('TPSA', 5, 4, 0.2): 14.0, ('TPSA', 5, 5, 0.2): 14.0, ('TPSA', 5, 2, 0): 1.0, ('TPSA', 5, 3, 0): 1.0, ('TPSA', 5, 4, 0): 1.0, ('TPSA', 5, 5, 0): 1.0, ('TPSA', 6, 2, 0.2): 3.0, ('TPSA', 6, 3, 0.2): 3.0, ('TPSA', 6, 4, 0.2): 3.0, ('TPSA', 6, 5, 0.2): 3.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 7, 2, 0): 1.0, ('TPSA', 7, 2, 0.2): 4.0, ('TPSA', 7, 3, 0): 1.0, ('TPSA', 7, 3, 0.2): 4.0, ('TPSA', 7, 4, 0.2): 3.0, ('TPSA', 7, 5, 0.2): 3.0, ('TPSA', 7, 4, 0): 0.0, ('TPSA', 7, 5, 0): 0.0, ('TPSA', 8, 2, 0.2): 8.0, ('TPSA', 8, 3, 0.2): 7.0, ('TPSA', 8, 4, 0.2): 7.0, ('TPSA', 8, 5, 0.2): 7.0, ('TPSA', 8, 2, 0): 2.0, ('TPSA', 8, 3, 0): 1.0, ('TPSA', 8, 4, 0): 1.0, ('TPSA', 8, 5, 0): 1.0, ('TPSA', 9, 2, 0): 2.0, ('TPSA', 9, 2, 0.2): 9.0, ('TPSA', 9, 3, 0): 2.0, ('TPSA', 9, 3, 0.2): 9.0, ('TPSA', 9, 4, 0): 2.0, ('TPSA', 9, 4, 0.2): 9.0, ('TPSA', 9, 5, 0): 2.0, ('TPSA', 9, 5, 0.2): 9.0, ('HeavyAtomCount', 0, 2, 0.2): 21.0, ('HeavyAtomCount', 0, 3, 0.2): 21.0, ('HeavyAtomCount', 0, 4, 0.2): 21.0, ('HeavyAtomCount', 0, 5, 0.2): 21.0, ('HeavyAtomCount', 0, 2, 0): 0.0, ('HeavyAtomCount', 0, 3, 0): 0.0, ('HeavyAtomCount', 0, 4, 0): 0.0, ('HeavyAtomCount', 0, 5, 0): 0.0, ('HeavyAtomCount', 1, 2, 0.2): 13.0, ('HeavyAtomCount', 1, 3, 0.2): 13.0, ('HeavyAtomCount', 1, 4, 0.2): 13.0, ('HeavyAtomCount', 1, 5, 0.2): 13.0, ('HeavyAtomCount', 1, 2, 0): 2.0, ('HeavyAtomCount', 1, 3, 0): 2.0, ('HeavyAtomCount', 1, 4, 0): 2.0, ('HeavyAtomCount', 1, 5, 0): 2.0, ('HeavyAtomCount', 2, 2, 0.2): 23.0, ('HeavyAtomCount', 2, 3, 0.2): 23.0, ('HeavyAtomCount', 2, 4, 0.2): 23.0, ('HeavyAtomCount', 2, 5, 0.2): 21.0, ('HeavyAtomCount', 2, 2, 0): 7.0, ('HeavyAtomCount', 2, 3, 0): 7.0, ('HeavyAtomCount', 2, 4, 0): 7.0, ('HeavyAtomCount', 2, 5, 0): 5.0, ('HeavyAtomCount', 3, 2, 0): 5.0, ('HeavyAtomCount', 3, 2, 0.2): 13.0, ('HeavyAtomCount', 3, 3, 0): 5.0, ('HeavyAtomCount', 3, 3, 0.2): 13.0, ('HeavyAtomCount', 3, 4, 0.2): 12.0, ('HeavyAtomCount', 3, 5, 0.2): 11.0, ('HeavyAtomCount', 3, 4, 0): 4.0, ('HeavyAtomCount', 3, 5, 0): 3.0, ('HeavyAtomCount', 4, 2, 0): 2.0, ('HeavyAtomCount', 4, 2, 0.2): 16.0, ('HeavyAtomCount', 4, 3, 0): 2.0, ('HeavyAtomCount', 4, 3, 0.2): 16.0, ('HeavyAtomCount', 4, 4, 0): 2.0, ('HeavyAtomCount', 4, 4, 0.2): 16.0, ('HeavyAtomCount', 4, 5, 0): 2.0, ('HeavyAtomCount', 4, 5, 0.2): 16.0, ('HeavyAtomCount', 5, 2, 0.2): 9.0, ('HeavyAtomCount', 5, 3, 0.2): 9.0, ('HeavyAtomCount', 5, 4, 0.2): 9.0, ('HeavyAtomCount', 5, 5, 0.2): 9.0, ('HeavyAtomCount', 5, 2, 0): 2.0, ('HeavyAtomCount', 5, 3, 0): 2.0, ('HeavyAtomCount', 5, 4, 0): 2.0, ('HeavyAtomCount', 5, 5, 0): 2.0, ('HeavyAtomCount', 6, 2, 0.2): 11.0, ('HeavyAtomCount', 6, 3, 0.2): 11.0, ('HeavyAtomCount', 6, 4, 0.2): 11.0, ('HeavyAtomCount', 6, 5, 0.2): 11.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0): 1.0, ('HeavyAtomCount', 7, 2, 0.2): 7.0, ('HeavyAtomCount', 7, 3, 0): 1.0, ('HeavyAtomCount', 7, 3, 0.2): 7.0, ('HeavyAtomCount', 7, 4, 0.2): 6.0, ('HeavyAtomCount', 7, 5, 0.2): 6.0, ('HeavyAtomCount', 7, 4, 0): 0.0, ('HeavyAtomCount', 7, 5, 0): 0.0, ('HeavyAtomCount', 8, 2, 0): 2.0, ('HeavyAtomCount', 8, 2, 0.2): 9.0, ('HeavyAtomCount', 8, 3, 0): 1.0, ('HeavyAtomCount', 8, 3, 0.2): 8.0, ('HeavyAtomCount', 8, 4, 0): 1.0, ('HeavyAtomCount', 8, 4, 0.2): 8.0, ('HeavyAtomCount', 8, 5, 0): 1.0, ('HeavyAtomCount', 8, 5, 0.2): 8.0, ('HeavyAtomCount', 9, 2, 0): 3.0, ('HeavyAtomCount', 9, 2, 0.2): 8.0, ('HeavyAtomCount', 9, 3, 0): 3.0, ('HeavyAtomCount', 9, 3, 0.2): 8.0, ('HeavyAtomCount', 9, 4, 0): 3.0, ('HeavyAtomCount', 9, 4, 0.2): 8.0, ('HeavyAtomCount', 9, 5, 0): 3.0, ('HeavyAtomCount', 9, 5, 0.2): 8.0, ('MolWt', 0, 2, 0.2): 9.0, ('MolWt', 0, 3, 0.2): 9.0, ('MolWt', 0, 4, 0.2): 9.0, ('MolWt', 0, 5, 0.2): 9.0, ('MolWt', 0, 2, 0): 0.0, ('MolWt', 0, 3, 0): 0.0, ('MolWt', 0, 4, 0): 0.0, ('MolWt', 0, 5, 0): 0.0, ('MolWt', 1, 2, 0.2): 12.0, ('MolWt', 1, 3, 0.2): 12.0, ('MolWt', 1, 4, 0.2): 12.0, ('MolWt', 1, 5, 0.2): 12.0, ('MolWt', 1, 2, 0): 2.0, ('MolWt', 1, 3, 0): 2.0, ('MolWt', 1, 4, 0): 2.0, ('MolWt', 1, 5, 0): 2.0, ('MolWt', 2, 2, 0.2): 13.0, ('MolWt', 2, 3, 0.2): 13.0, ('MolWt', 2, 4, 0.2): 13.0, ('MolWt', 2, 5, 0.2): 12.0, ('MolWt', 2, 2, 0): 2.0, ('MolWt', 2, 3, 0): 2.0, ('MolWt', 2, 4, 0): 2.0, ('MolWt', 2, 5, 0): 1.0, ('MolWt', 3, 2, 0): 4.0, ('MolWt', 3, 2, 0.2): 9.0, ('MolWt', 3, 3, 0): 4.0, ('MolWt', 3, 3, 0.2): 9.0, ('MolWt', 3, 4, 0.2): 8.0, ('MolWt', 3, 5, 0.2): 7.0, ('MolWt', 3, 4, 0): 3.0, ('MolWt', 3, 5, 0): 2.0, ('MolWt', 4, 2, 0): 1.0, ('MolWt', 4, 2, 0.2): 8.0, ('MolWt', 4, 3, 0): 1.0, ('MolWt', 4, 3, 0.2): 8.0, ('MolWt', 4, 4, 0): 1.0, ('MolWt', 4, 4, 0.2): 8.0, ('MolWt', 4, 5, 0): 1.0, ('MolWt', 4, 5, 0.2): 8.0, ('MolWt', 5, 2, 0.2): 12.0, ('MolWt', 5, 3, 0.2): 12.0, ('MolWt', 5, 4, 0.2): 12.0, ('MolWt', 5, 5, 0.2): 12.0, ('MolWt', 5, 2, 0): 0.0, ('MolWt', 5, 3, 0): 0.0, ('MolWt', 5, 4, 0): 0.0, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 6, 2, 0.2): 5.0, ('MolWt', 6, 3, 0.2): 5.0, ('MolWt', 6, 4, 0.2): 5.0, ('MolWt', 6, 5, 0.2): 5.0, ('MolWt', 6, 2, 0): 0.0, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 7, 2, 0): 1.0, ('MolWt', 7, 2, 0.2): 7.0, ('MolWt', 7, 3, 0): 1.0, ('MolWt', 7, 3, 0.2): 7.0, ('MolWt', 7, 4, 0.2): 6.0, ('MolWt', 7, 5, 0.2): 6.0, ('MolWt', 7, 4, 0): 0.0, ('MolWt', 7, 5, 0): 0.0, ('MolWt', 8, 2, 0): 2.0, ('MolWt', 8, 2, 0.2): 5.0, ('MolWt', 8, 3, 0): 1.0, ('MolWt', 8, 3, 0.2): 4.0, ('MolWt', 8, 4, 0): 1.0, ('MolWt', 8, 4, 0.2): 4.0, ('MolWt', 8, 5, 0): 1.0, ('MolWt', 8, 5, 0.2): 4.0, ('MolWt', 9, 2, 0.2): 10.0, ('MolWt', 9, 3, 0.2): 10.0, ('MolWt', 9, 4, 0.2): 10.0, ('MolWt', 9, 5, 0.2): 10.0, ('MolWt', 9, 2, 0): 0.0, ('MolWt', 9, 3, 0): 0.0, ('MolWt', 9, 4, 0): 0.0, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0.2): 3.0, ('qed', 0, 3, 0.2): 3.0, ('qed', 0, 4, 0.2): 3.0, ('qed', 0, 5, 0.2): 3.0, ('qed', 0, 2, 0): 0.0, ('qed', 0, 3, 0): 0.0, ('qed', 0, 4, 0): 0.0, ('qed', 0, 5, 0): 0.0, ('qed', 1, 2, 0.2): 5.0, ('qed', 1, 3, 0.2): 5.0, ('qed', 1, 4, 0.2): 5.0, ('qed', 1, 5, 0.2): 5.0, ('qed', 1, 2, 0): 0.0, ('qed', 1, 3, 0): 0.0, ('qed', 1, 4, 0): 0.0, ('qed', 1, 5, 0): 0.0, ('qed', 2, 2, 0.2): 7.0, ('qed', 2, 3, 0.2): 7.0, ('qed', 2, 4, 0.2): 7.0, ('qed', 2, 5, 0.2): 7.0, ('qed', 2, 2, 0): 1.0, ('qed', 2, 3, 0): 1.0, ('qed', 2, 4, 0): 1.0, ('qed', 2, 5, 0): 1.0, ('qed', 3, 2, 0.2): 10.0, ('qed', 3, 3, 0.2): 10.0, ('qed', 3, 4, 0.2): 10.0, ('qed', 3, 5, 0.2): 9.0, ('qed', 3, 2, 0): 2.0, ('qed', 3, 3, 0): 2.0, ('qed', 3, 4, 0): 2.0, ('qed', 3, 5, 0): 1.0, ('qed', 4, 2, 0.2): 2.0, ('qed', 4, 3, 0.2): 2.0, ('qed', 4, 4, 0.2): 2.0, ('qed', 4, 5, 0.2): 2.0, ('qed', 4, 2, 0): 0.0, ('qed', 4, 3, 0): 0.0, ('qed', 4, 4, 0): 0.0, ('qed', 4, 5, 0): 0.0, ('qed', 5, 2, 0.2): 2.0, ('qed', 5, 3, 0.2): 2.0, ('qed', 5, 4, 0.2): 2.0, ('qed', 5, 5, 0.2): 2.0, ('qed', 5, 2, 0): 0.0, ('qed', 5, 3, 0): 0.0, ('qed', 5, 4, 0): 0.0, ('qed', 5, 5, 0): 0.0, ('qed', 6, 2, 0.2): 6.0, ('qed', 6, 3, 0.2): 6.0, ('qed', 6, 4, 0.2): 6.0, ('qed', 6, 5, 0.2): 6.0, ('qed', 6, 2, 0): 0.0, ('qed', 6, 3, 0): 0.0, ('qed', 6, 4, 0): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 7, 2, 0.2): 5.0, ('qed', 7, 3, 0.2): 5.0, ('qed', 7, 4, 0.2): 5.0, ('qed', 7, 5, 0.2): 4.0, ('qed', 7, 2, 0): 1.0, ('qed', 7, 3, 0): 1.0, ('qed', 7, 4, 0): 1.0, ('qed', 7, 5, 0): 0.0, ('qed', 8, 2, 0.2): 7.0, ('qed', 8, 3, 0.2): 6.0, ('qed', 8, 4, 0.2): 6.0, ('qed', 8, 5, 0.2): 6.0, ('qed', 8, 2, 0): 1.0, ('qed', 8, 3, 0): 0.0, ('qed', 8, 4, 0): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 9, 2, 0.2): 7.0, ('qed', 9, 3, 0.2): 7.0, ('qed', 9, 4, 0.2): 7.0, ('qed', 9, 5, 0.2): 7.0, ('qed', 9, 2, 0): 1.0, ('qed', 9, 3, 0): 1.0, ('qed', 9, 4, 0): 1.0, ('qed', 9, 5, 0): 1.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 14.0 & 3.0 & 5.0 & 7.0 & 4.0 & 2.0\\
+result 2 0.20 & 45.0 & 12.0 & 14.0 & 23.0 & 13.0 & 10.0\\
+result 3 0.00 & 14.0 & 3.0 & 5.0 & 7.0 & 4.0 & 2.0\\
+result 3 0.20 & 45.0 & 12.0 & 14.0 & 23.0 & 13.0 & 10.0\\
+result 4 0.00 & 14.0 & 2.0 & 4.0 & 7.0 & 3.0 & 2.0\\
+result 4 0.20 & 43.0 & 10.0 & 14.0 & 23.0 & 13.0 & 10.0\\
+result 5 0.00 & 11.0 & 1.0 & 4.0 & 5.0 & 2.0 & 1.0\\
+result 5 0.20 & 42.0 & 10.0 & 14.0 & 21.0 & 12.0 & 9.0\\
+end
+Fri Aug 26 19:54:38 PDT 2022
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/generated_latent_z.npy b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/generated_latent_z.npy
new file mode 100644
index 0000000000000000000000000000000000000000..21248ff131548181bfee9c7901e18a5949ac2ea8
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/generated_latent_z.npy
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b32c5064c723dca6ca12b62009bf19a821f8ff1e7f5d641fb03ce9af11e7acc5
+size 12928
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_0.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_0.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ffdd57f7e71c61408f1336134d7bd080311e5c69
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_0.csv
@@ -0,0 +1,2101 @@
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+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,18,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,19,CCCCC(=O)NCCc1ccccc1C(C)=O
+65,20,CCCCC(=O)NCCc1ccccc1C(C)=O
+66,0,CCOc1ccc(-n2nnnc2CN(CC)C(=O)c2sc3c(Cl)cccc3c2C)cc1
+66,1,CCOc1ccc(-n2nnnc2CN(CC)C(=O)c2sc3c(Cl)cccc3c2C)cc1
+66,2,CCOc1ccc(-n2nnnc2CN(CC)C(=O)c2sc3c(Cl)cccc3c2C)cc1
+66,3,CCOc1ccc(-n2nnnc2CN(CC)C(=O)c2sc3ccccc3c2C)cc1
+66,4,CCOc1ccc(NC(=S)NN=Cc2c(C)nc(-c3ccccc3OC)n(Cc3ccccc3)c2=O)cc1
+66,5,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,6,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)O)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,12,CCOc1ccc(Nc2nc(C(=O)NCCN3CCOCC3)nc3ccccc23)cc1
+66,13,CCOc1ccc(Nc2nc(C(=O)NCCN3CCOCC3)nc3ccccc23)cc1
+66,14,CCOc1ccc(Nc2nc(C(=O)NCCN3CCOCC3)nc3ccccc23)cc1
+66,15,CCOc1ccc(Nc2nc(C(=O)NCCN3CCOCC3)nc3ccccc23)cc1Cl
+66,16,CCOc1ccc(Nc2nc(C(=O)NCCN3CCOCC3)nc3ccccc23)cc1Cl
+66,17,CCOc1ccc(Nc2nc(C(=O)NCCN3CCOCC3)nc3ccccc23)cc1Cl
+66,18,CCNc1cc(-c2cccc(NC(=O)Cn3nc4ccccc4n3)c2)nc(C)n1
+66,19,CCNc1ccnc(N2CCC(c3nc(CNC(C)=O)cs3)C2)n1
+66,20,CCNc1ncc(CN2CC(NC(=O)Cc3ccccc3Cl)C(C(C)C)C2)s1
+67,0,COC(=O)CCNC(=N)NN=Cc1ccccc1
+67,1,COC(=O)CCNC(=N)NN=Cc1ccccc1
+67,2,COC(=O)CCNC(=N)NO
+67,3,COC(=O)CCNC(=N)NO
+67,4,COC(=O)CCNC(=N)NO
+67,5,COC(=O)CCNC(=N)NO
+67,6,COC(=O)CCNC(=N)NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCC1CCOC1
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=O
+67,15,COC(=O)CCNC(N)=O
+67,16,COC(=O)CCNC(N)=O
+67,17,COC(=O)CCNC(N)=O
+67,18,COC(=O)CCNC(N)=O
+67,19,COC(=O)CCNC(N)=O
+67,20,COC(=O)CCNC(N)=O
+68,0,CCC(CC)C(=O)N1CCN(c2nc3cc(Cl)c(Cl)cc3n2Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC1
+68,1,CCC(CC)C(=O)N1CCN(c2nc3ccccc3n2Cc2ccc(-c3ccccc3-c3nnnn3C)cc2)CC1
+68,2,CCC(CC)C(=O)Nc1nc2ccc(-c3[nH]c(SCc4cccc(Cl)c4)nc3-c3ccc(Cl)cc3)cc2[nH]1
+68,3,CCC(CC)C(=O)Nc1nc2ccc(-c3[nH]c(C4CCN(C(=O)OCc5ccccc5)CC4)nc3-c3ccc(Cl)cc3)cc2[nH]1
+68,4,CCC(CC)C(=O)Nc1nc2ccc(-c3[nH]c(C4CCN(C(=O)OCc5ccccc5)CC4)nc3-c3ccc(Cl)cc3)cc2[nH]1
+68,5,CCC(CC)C(=O)Nc1nc2ccc(-c3[nH]c(C4CCN(C(=O)OCc5ccccc5)CC4)nc3-c3ccc(Cl)cc3)cc2[nH]1
+68,6,CCC(CC)C(=O)Nc1nc2ccc(-c3[nH]c(C4CCN(C(=O)OCc5ccccc5)CC4)nc3-c3ccc(Cl)cc3)cc2[nH]1
+68,7,CCC(CC)C(=O)Nc1nc2ccc(-c3[nH]c(-c4ccc(OCCOC)cc4)nc3-c3cccc(Cl)c3)cc2[nH]1
+68,8,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCN(C)CC4)nc3)cc2[nH]1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,13,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,14,CCC(CC)C(=O)Nc1cccc(N2CCC(COc3cccc(C(F)(F)F)c3)CC2)n1
+68,15,CCC(CC)C(=O)Nc1cccc(N2CCC(COc3cccc(C(F)(F)F)c3)CC2)n1
+68,16,CCC(CC)C(=O)Nc1cccc(N2CCC(COc3cccc(C(F)(F)F)c3)CC2)n1
+68,17,CCC(CC)C(=O)Nc1cccc(N2CCC(COc3cccc(C(F)(F)F)c3)CC2)n1
+68,18,CCC(CC)C(=O)Nc1cccc(Nc2ccc(-c3nc4cc(CN(C)C)ccc4o3)cc2)n1
+68,19,CCC(CC)C(=O)Nc1cccc(Nc2ccc(-c3nc4cc(CN(C)C)ccc4o3)cc2)n1
+68,20,CCC(CC)C(=O)NC1CCC(Nc2cc(-c3cccc(CNC(=O)c4cccc(Cl)c4)c3)c(Cl)cn2)CC1
+69,0,COC(=O)Cn1c(Nc2nnc(-c3ccc(Cl)cc3)s2)nc2cc(C(=O)N3CCN(C)CC3)ccc21
+69,1,COC(=O)Cn1c(Nc2nnc(-c3ccc(Cl)cc3)s2)nc2cc(C(=O)NC3CC3)ccc21
+69,2,COC(=O)Cn1c(Nc2nc3ccc(C)cc3s2)nc2nc(Nc3ccc(Cl)cc3)nc(N)c21
+69,3,COC(=O)Cn1c(Nc2nc3ccc(C)cc3s2)nc2nc(NC3CC3)nc(N)c21
+69,4,COC(=O)Cn1c(Nc2nc3ccc(C)cc3s2)nc2c(NCc3ccccc3)ncnc21
+69,5,COC(=O)Cn1c(Nc2nc3ccc(C)cc3s2)nc2c(NCc3ccccc3)ncnc21
+69,6,COC(=O)Cn1c(Nc2nc3ccc(C)cc3s2)nc2c(NCCN3CCOCC3)ncnc21
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(-c2nc3ccccc3s2)cs1
+69,15,CC(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(-c2nc3ccccc3s2)cs1
+69,16,CC(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(-c2nc3ccccc3s2)cs1
+69,17,CC(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(-c2nc3ccccc3s2)cs1
+69,18,CC(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(CN2CCCC2)cs1
+69,19,CC(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(CN2CCCC2)cs1
+69,20,CC(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc(CN2CCCC2)cs1
+70,0,COc1ccccc1N=C(S)Nc1cccc2ccccc12
+70,1,COc1ccccc1N=C(S)Nc1cccc2ccccc12
+70,2,COc1ccccc1NCP(=O)(O)O
+70,3,COc1ccccc1NCP(=O)(O)O
+70,4,COc1ccccc1NCP(=O)(O)O
+70,5,COc1ccccc1NCP(=O)(O)O
+70,6,COc1ccccc1NCP(=O)(O)O
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,13,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,14,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,15,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,16,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,17,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,18,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,19,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,20,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+71,0,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,1,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,14,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,15,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,16,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,17,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,18,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,19,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,20,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+72,0,O=C(CS(=O)(=O)c1ccccc1)N1CCOCC1
+72,1,O=C(CS(=O)(=O)c1ccccc1)N1CCOCC1
+72,2,O=C(CS(=O)(=O)c1ccccc1)N1CCOCC1
+72,3,O=C1CNCCN1C(=O)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1cccs1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1cccs1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Nc1ccccc1Cl)c1ccco1
+72,17,O=C(Nc1ccccc1Cl)c1ccco1
+72,18,O=C(Nc1ccccc1Cl)c1ccco1
+72,19,O=C(Nc1ccccc1Cl)c1ccco1
+72,20,O=C(Nc1ccccc1Cl)c1ccco1
+73,0,CCC(NCC(F)(F)F)C(=O)N1CCN(C(C)C)CC1
+73,1,CCC(NCC(F)(F)F)C(=O)N1CCN(C(C)C)CC1
+73,2,CCC(NCC(N)CS)C(=O)O
+73,3,CCC(NCC(N)CS)C(=O)O
+73,4,CCC(NCC(N)CS)C(=O)O
+73,5,CCC(NCC(N)CS)C(=O)O
+73,6,CCC(NCC(N)CS)C(=O)O
+73,7,CCC(NCC(N)CS)C(=O)O
+73,8,CCC(NCC(N)C(=O)O)C(=O)O
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,12,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,13,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,14,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,15,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,16,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,17,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,18,CC(CNC(C)(C)C)NC(=O)c1cnccn1
+73,19,CC(CNC(C)(C)C)NC(=O)c1ccco1
+73,20,CC(CNC(C)(C)C)NC(=O)c1ccco1
+74,0,CN1CCN(C(=O)CCSc2nc3ccccc3c3nc4ccccc4n23)CC1
+74,1,CN1CCN(C(=O)CCSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
+74,2,CN1CCN(C(=O)CCSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
+74,3,CN1CCN(C(=O)Cc2c(Sc3nc4ccccc4[nH]3)sc3ccccc23)CC1
+74,4,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C2CS(=O)(=O)CC21
+74,5,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C2CS(=O)(=O)CC21
+74,6,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C2CS(=O)(=O)CC21
+74,7,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C2CS(=O)(=O)CC21
+74,8,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,14,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,15,CN1CC2(C(=O)Nc3ccccc32)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,16,CN1CCN(CCC2CCC(NC(=O)Nc3ccccc3)C(CO)O2)CC1
+74,17,CN1CCN(CCC2CCC(NC(=O)Nc3ccccc3)C(CO)O2)CC1
+74,18,CN1CCN(CCC2CCC(NC(=O)Nc3ccccc3)C(CO)O2)CC1
+74,19,CN1C(=O)c2cc(NC(=O)CC3CCCC3)ccc2OCC2OC(CC(=O)O)CCC21
+74,20,CN1C(=O)c2cc(NC(=O)CC3CCCC3)ccc2OCC2OC(CC(=O)O)CCC21
+75,0,O=C(Nc1nncs1)Sc1ccccc1[N+](=O)[O-]
+75,1,O=C(Nc1nncs1)Sc1ccccc1[N+](=O)[O-]
+75,2,O=C(Nc1nncs1)Sc1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1nncs1)Sc1ccccc1[N+](=O)[O-]
+75,4,CNC(=O)N=C(S)Nc1ccccc1F
+75,5,CNC(=O)N=C(S)Nc1ccccc1F
+75,6,CNC(=O)N=C(S)Nc1ccccc1F
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1F
+75,12,CNC(=O)Nc1ccccc1F
+75,13,CNC(=O)Nc1ccccc1F
+75,14,CNC(=O)Nc1ccccc1F
+75,15,CNC(=O)Nc1ccccc1F
+75,16,CNC(=O)Nc1ccccc1F
+75,17,CNC(=O)Nc1ccc2c(c1)OCO2
+75,18,CNC(=O)Nc1ccc2c(c1)OCO2
+75,19,CNC(=O)Nc1ccc2c(c1)OCO2
+75,20,CNC(=O)Nc1ccc2c(c1)OCO2
+76,0,O=C(C[n+]1ccccc1)NCCc1ccccc1
+76,1,O=C(C[n+]1ccccc1)NCCc1ccccc1
+76,2,O=C(C[n+]1ccccc1)NCCc1ccccc1
+76,3,O=C(C[n+]1ccccc1)NCCc1ccccc1
+76,4,O=C(C[n+]1ccccc1)NCCc1ccccc1
+76,5,O=C(C[n+]1ccccc1)NCCc1ccccc1
+76,6,O=C(C[n+]1ccccc1)NCCc1ccccc1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=c1oc2ccccc2cc1Cc1ccccc1
+76,14,O=c1oc2ccccc2cc1Cc1ccccc1
+76,15,O=c1oc2ccccc2cc1Cc1ccccc1
+76,16,O=c1oc2ccccc2cc1Cc1ccccc1
+76,17,O=c1oc2ccccc2cc1Cc1ccccc1
+76,18,O=c1oc2ccccc2cc1Cc1ccccc1
+76,19,O=c1oc2ccccc2cc1CCc1ccccc1
+76,20,O=c1oc2ccccc2cc1CCc1ccccc1
+77,0,O=C(CSCc1ccccc1Cl)NN=Cc1cccs1
+77,1,O=C(CSCc1ccccc1Cl)NN=Cc1cccs1
+77,2,O=C(CSCc1ccccc1Cl)NN=Cc1cccs1
+77,3,O=C(NCCCSc1ccccc1Cl)c1cccs1
+77,4,O=C(NCCCSc1ccccc1Cl)c1cccs1
+77,5,O=C(NCCCSc1ccccc1Cl)c1cccs1
+77,6,O=C(CSc1nnc2sccn12)NCCc1ccccc1Cl
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)o1
+77,19,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+77,20,O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)co1
+78,0,CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)cn1-c1ccc(F)cc1
+78,1,CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)cn1-c1ccc(F)cc1
+78,2,CC(C)(C)NC(=O)CSc1nncc(-c2ccccc2)c1O
+78,3,CC(C)(C)NC(=O)CSc1nncc(-c2ccccc2)c1O
+78,4,CC(C)(C)NC(=O)CSc1nncc(-c2ccccc2)c1O
+78,5,CC(C)(C)NC(=O)CSc1c[nH]nc1-c1ccc(F)cc1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,14,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,15,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,16,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,17,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,18,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,19,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,20,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+79,0,CCOC(=O)C(Cc1ccccc1)Sc1nnc(C)s1
+79,1,CCOC(=O)C(Cc1ccccc1)Sc1nnc(C)s1
+79,2,CCOC(=O)C(Cc1ccccc1)Sc1nnc(C)s1
+79,3,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,4,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,5,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,6,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,7,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,14,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,15,CCOC(=O)c1coc(Cc2ccccc2)cc1=O
+79,16,CCOC(=O)c1coc(Cc2ccccc2)cc1=O
+79,17,CCOC(=O)c1coc(Cc2ccccc2)cc1=O
+79,18,CC(C)=Cc1cc(-c2ccccc2)nc2ccccc12
+79,19,CC(C)=CCc1nc(-c2ccccc2)cs1
+79,20,CC(C)=CCc1nc(-c2ccccc2)cs1
+80,0,COc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1
+80,1,COc1ccc(OC)c(C=NNC(=O)Cc2ccsc2)c1
+80,2,COc1ccc(OC)c(C=NNC(=O)Cc2ccsc2)c1
+80,3,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,4,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,5,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,6,COc1ccc(OC)c(C=CC(=O)C=C(N)S)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,17,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,18,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,19,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,20,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+81,0,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,1,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,2,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,3,COc1ccccc1NC(=O)N1CCCN(Cc2ccc(OC)c(OC)c2)CC1
+81,4,COc1ccccc1NC(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
+81,5,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCN(C)CC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(S(C)(=O)=O)cc2)c2nc(NC(C)C)ncc12
+81,9,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+81,15,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CCN(C(C)=O)C4)cc2)c1
+81,16,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CN(C(C)C)C4=O)cc2)c1
+81,17,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCCC5)n3)CN(C(C)C)C4=O)cc2)c1
+81,18,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCOC5)n3)CCCC4)cc2)c1
+81,19,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCOC5)n3)CCCC4)cc2)c1
+81,20,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCOCC5)n3)CCCC4)cc2)c1
+82,0,C(=Nc1cccs1)c1ccc(-c2ccccc2)s1
+82,1,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,2,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,3,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,4,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,5,C(=Nc1ccccc1)c1ccc(-c2ccccc2)s1
+82,6,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+82,7,c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+83,0,CCCc1nnc(NC(=O)CSc2ncc(C)[nH]2)s1
+83,1,CCCc1nnc(NC(=O)CSc2ncc(C)[nH]2)s1
+83,2,CCCc1nnc(NC(=O)CSc2ncc(C)[nH]2)s1
+83,3,CCCc1nnc(NC(=O)CSc2ccccn2)s1
+83,4,CCCc1nnc(NC(=O)CSc2ccccn2)s1
+83,5,CCCc1nnc(NC(=O)CSc2ccccn2)s1
+83,6,CCCc1nnc(NC(=O)CSc2ccccn2)s1
+83,7,CCCc1nnc(NC(=O)C2CCC2)s1
+83,8,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1OC(C)C
+83,13,CCN(CC)Cc1nccnc1OC(C)C
+83,14,CCN(CC)Cc1nccnc1Cl
+83,15,CCN(CC)Cc1nccnc1Cl
+83,16,CCN(CC)Cc1nccnc1Cl
+83,17,CCN(CC)Cc1nccnc1Cl
+83,18,CCN(CC)CC(=O)Nc1cnc(Cl)cn1
+83,19,CCN(CC)CC(=O)Nc1cnc(Cl)cn1
+83,20,CCN(CC)CC(=O)Nc1cnc(Cl)cn1
+84,0,CCS(=O)(=O)NCc1ccc(Cl)c(Sc2ccc(Cl)cc2)c1
+84,1,CCS(=O)(=O)NCc1ccc(Cl)c(Sc2ccc(Cl)cc2)c1
+84,2,CCS(=O)(=O)NCc1ccc(Cl)c(Sc2ccc(Cl)cc2)c1
+84,3,CCS(=O)(=O)NCc1ccc(Cl)c(Sc2ccc(Cl)cc2)c1
+84,4,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,15,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1C
+84,16,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1C
+84,17,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1C
+84,18,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1C
+84,19,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1C
+84,20,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1C
+85,0,O=C(CSc1nnc2c3ccccc3ncn12)N1CCCC2(CCc3ccccc3C(O)C2)C1
+85,1,O=C(CSc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2)N1CCCc2ccccc21
+85,2,O=C(CSc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2)N1CCCc2ccccc21
+85,3,O=C(c1c(O)n2c3ccccc3nc2c2cc(Cl)ccc12)N1CCN(Cc2ccccc2)CC1
+85,4,O=C(c1c(O)n2c3ccccc3nc2c2cc(Cl)ccc12)N1CCN(Cc2ccccc2)CC1
+85,5,O=C(c1c(O)n2c3ccccc3nc2c2cc(Cl)ccc12)N1CCN(Cc2ccccc2)CC1
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,12,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,13,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,14,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,15,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,16,O=C1CC2(CC3NC(c4ccc(Cl)cc4)=C(c4ccncc4)C3O2)Oc2ccccc21
+85,17,O=C1CC2(CC3NC(c4ccc(Cl)cc4)=C(c4ccncc4)C3O2)Oc2ccccc21
+85,18,O=C1c2cc(Cl)ccc2OC2CCOC(N3CCC(CO)CC3)C12
+85,19,O=C1c2cc(Cl)ccc2OC2CC(O)C(c3c[nH]c4ccc(Cl)cc34)OC12
+85,20,O=C1c2cc(Cl)ccc2OC2CC(O)C(c3c[nH]c4ccc(Cl)cc34)OC12
+86,0,COc1ccccc1Sc1c2c(c(C(=O)c3nnn[nH]3)c3ccccc13)CCC2
+86,1,COc1ccccc1Sc1c2c(c(C(=O)c3nnn[nH]3)c3ccccc13)CCC2
+86,2,COc1ccccc1Sc1c2c(c(C(=O)c3nnn[nH]3)c3ccccc13)CCC2
+86,3,COc1ccccc1Sc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)cc1
+86,4,COc1ccccc1Sc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)cc1
+86,5,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,6,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,7,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,8,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccc(C(=O)c2c(C)n(C)c3cc(OC)ccc23)cc1
+86,17,COc1ccc(C(=O)c2c(C)n(C)c3cc(OC)ccc23)cc1
+86,18,COc1ccc(C(=O)c2c(C)n(C)c3cc(OC)ccc23)cc1
+86,19,COc1ccc(C(=O)c2c(C)n(C)c3cc(OC)ccc23)cc1
+86,20,COc1ccc(C(=O)c2c(C)n(C)c3cc(OC)ccc23)cc1
+87,0,COc1c(C=NNC(=O)C[n+]2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,1,COc1c(C=NNC(=O)C[n+]2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,2,COc1c(C=NNC(=O)C[n+]2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,3,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,4,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,5,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,6,COc1ccccc1N=C(S)NNC(=O)CCc1ccccc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,15,COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1
+87,16,COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1
+87,17,COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1
+87,18,COc1cc(C(C)(C)C)cc(NC(=O)CC(N)C(=O)O)c1OC
+87,19,COc1c(NC(=O)CCN2CCCC2)cc(C(C)(C)C)cc1[N+](=O)[O-]
+87,20,COc1cc(C(C)(C)C)cc(NC(=O)CCN2CCCC2)c1OC
+88,0,O=C1NC(Cc2ccc(O)cc2)C(=O)N(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1Cc1ccccc1[N+](=O)[O-]
+88,1,O=C(CN1C(=O)C(Cc2ccc(O)cc2)NC(=O)C1Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)NC2CC2)cc1
+88,2,O=C(CN1C(=O)C(Cc2ccc(O)cc2)NC(=O)C1Cc1ccccc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
+88,3,O=C(CN1C(=O)C(Cc2ccc(O)cc2)NC(=O)C1Cc1ccccc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
+88,4,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCc1cn2nc(Cc3ccccc3)sc2n1
+88,5,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1
+88,6,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc([N+](=O)[O-])c1)c1ccc(OCc2c(Cl)cccc2Cl)cc1
+88,7,O=C(NCc1cccc([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3noc4ccccc34)CC2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
+88,14,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
+88,15,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)C1
+88,16,O=C(CN1C(=O)C2C3CC(C2C1=O)C(Cc1ccccc1)(C(=O)OCc1ccccc1)C3C(=O)OCc1ccccc1)OCc1ccccc1
+88,17,O=C(CN1C(=O)C2C3CC(C2C1=O)C(Cc1ccccc1)(C(=O)OCc1ccccc1)C3C(=O)OCc1ccccc1)OCc1ccccc1
+88,18,O=C(CN1C(=O)C2C3CC(C2C1=O)C(Cc1ccccc1)(C(=O)OCc1ccccc1)C3C(=O)OCc1ccccc1)OCc1ccccc1
+88,19,O=C(CN1C(=O)C2C3CC(C(=O)Nc4cccc(C(F)(F)F)c4)C(C3)C2C1=O)OCc1ccccc1
+88,20,O=C(CN1C(=O)C2C3CC(C(=O)NCc4cccc(Cl)c4)C(C3)C2C1=O)OCc1ccccc1
+89,0,O=C1NC(=NCc2cccc([N+](=O)[O-])c2)NC1(c1ccccc1)c1ccccc1
+89,1,O=C1NC(=NCc2cccc([N+](=O)[O-])c2)NC1(c1ccccc1)c1ccccc1
+89,2,O=C1NC(=NCc2cccc([N+](=O)[O-])c2)NC1(c1ccccc1)c1ccccc1
+89,3,O=C1NC(=NCc2cccc([N+](=O)[O-])c2)NC1(c1ccccc1)c1ccccc1
+89,4,O=C1NC(=NCc2cccc([N+](=O)[O-])c2)NC1(c1ccccc1)c1ccccc1
+89,5,O=C1NC(=NCc2cccc([N+](=O)[O-])c2)NC1(c1ccccc1)c1ccccc1
+89,6,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,7,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,13,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,14,O=c1[nH]c2c(Cl)cccc2n1CC1(c2ccccc2)CCOCC1
+89,15,O=c1[nH]c2c(Cl)cccc2n1CC1(c2ccccc2)CCOCC1
+89,16,O=C(NC(c1ccc(Cl)cc1)c1ccccc1F)C1CCOCC1
+89,17,O=C(Nc1ccc(Cl)cc1)NC(c1ccccc1F)C1CCOCC1
+89,18,O=C(Nc1ccc(Cl)cc1)NC(c1ccccc1F)C1CCOCC1
+89,19,O=C(Nc1ccc(Cl)cc1)NC(c1ccccc1F)C1CCOCC1
+89,20,O=C(Nc1ccc(Cl)cc1)NC(c1ccccc1F)C1CCOCC1
+90,0,COc1ccc(SSc2ccc(S(N)(=O)=O)cc2)cc1
+90,1,COc1ccc(SSc2ccc(S(N)(=O)=O)cc2)cc1
+90,2,COc1ccc(SSc2ccc(S(N)(=O)=O)cc2)cc1
+90,3,COc1ccc(SSc2ccc(OC)c(OC)c2)cc1
+90,4,COc1ccc(SSc2ccc(OC)c(OC)c2)cc1
+90,5,COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
+90,6,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)c2ccccn2)cc1
+90,7,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)c2ccccn2)cc1
+90,8,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,9,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,12,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,13,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,14,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,15,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,16,COc1ccc(OC2(C(=O)O)c3ccccc3Oc3ccccc32)cc1
+90,17,COc1ccc(OC2OC3(OC(C)(O)OOC3(C)O)C3(O)C(C)(C)CCC3(O)C2C)cc1
+90,18,COc1ccc(OC2OC3(OC(C)(O)OOC3(C)O)C3(O)C(C)(C)CCC3(O)C2C)cc1
+90,19,COc1ccc(OC2OC3(OC(C)(O)OOC3(C)O)C3(O)C(C)(C)CCC3(O)C2C)cc1
+90,20,COc1ccc(OC2OC3(OC(C)(O)OOC3(C)O)C3(O)C(C)(C)CCC3(O)C2C)cc1
+91,0,O=P(O)(O)C(F)(F)c1ccc(C=NN=c2[nH]nc(SCC(F)(F)F)s2)cc1
+91,1,N=C(CSC(C#Cc1ccc(F)c(F)c1)c1ccc(OC(F)(F)F)cc1)NO
+91,2,N=C(CSC(C#Cc1ccc(F)c(F)c1)c1ccc(OC(F)(F)F)cc1)NO
+91,3,N=C(CSC(C#Cc1ccc(F)c(F)c1)c1ccc(OC(F)(F)F)cc1)NO
+91,4,N=C(CSC(C#Cc1ccc(F)c(F)c1)c1ccc(OC(F)(F)F)cc1)NO
+91,5,N=C(CSC(C#Cc1ccc(F)c(F)c1)c1ccc(OC(F)(F)F)cc1)NO
+91,6,N=C(CSC(C#Cc1ccc(F)c(F)c1)c1ccc(OC(F)(F)F)cc1)NO
+91,7,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(COC(c2ccc(F)c(F)c2)c2ccc(O)c3ncccc23)cc1
+91,13,N=C(N)c1ccc(COC(c2ccc(F)c(F)c2)c2ccc(O)c3ncccc23)cc1
+91,14,CC1OC(c2ccc(C(=N)N)cc2)C(O)(CCC2(O)CC(O)C(O)CO2)C(O)C1O
+91,15,N=C(N)c1ccc(OCC2OC(F)(C(=O)O)CC(O)C2OC2OC(CO)C(O)C(O)C2O)cc1
+91,16,N=C(N)c1ccc(OCC2OC(F)(C(=O)O)CC(O)C2OC2OC(CO)C(O)C(O)C2O)cc1
+91,17,N=C(N)c1ccc(OCC2CC(O)C(O)C(CO)O2)c(C(F)(F)F)c1
+91,18,N=C(N)c1ccc(OCC2CC(O)C(O)C(CO)O2)c(C(F)(F)F)c1
+91,19,N=C(N)c1ccc(OCC2CC(O)C(O)C(CO)O2)c(C(F)(F)F)c1
+91,20,CC12OC(c3ccc(C(=N)N)cc3)CC(O)C1(O)C(O)CC(C(O)C(O)CO)O2
+92,0,CCC(c1nnnn1Cc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
+92,1,CCC(c1nnnn1Cc1cccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c1)N1CCN(C)CC1
+92,2,CCC(c1nnnn1-c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(c2ccccc2)CC1
+92,3,CCC(c1nnnn1-c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(c2ccccc2)CC1
+92,4,CCC(c1nnnn1-c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(c2nccs2)CC1
+92,5,CCC(C(=O)Nc1cccc(-c2nnc3ncc(-c4ccccc4)nn23)c1)n1cccn1
+92,6,CCC(C(=O)Nc1cccc(-c2nnc3ncc(-c4ccccc4)nn23)c1)n1cccn1
+92,7,CCC(C(=O)Nc1cccc(-c2nnc3ncc(-c4ccccc4)nn23)c1)n1cccn1
+92,8,CCC(C(=O)Nc1cccc(-c2nncn2Cc2ccccc2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,15,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,16,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cccn1
+92,17,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cccn1
+92,18,CCC1(CNC(=O)c2ccc3[nH]nc(-c4ccccc4)c3c2)COC1
+92,19,CCC(CNC(=O)c1ccc2[nH]ncc2c1)c1cccc(C(C)(C)C)c1
+92,20,CC(=O)c1cccc(NC(=O)c2nn(CC(C)C)c3ccccc23)c1
+93,0,O=c1cc(N2CCN(CCc3ccccc3)CC2)nc2n1CCCS2
+93,1,O=c1cc(N2CCN(CCc3ccccc3)CC2)nc2n(Cc3ccccc3)ccn12
+93,2,O=c1cc(N2CCN(CCc3ccccc3)CC2)nc2n(Cc3ccccc3)ccn12
+93,3,O=c1cc(N2CCN(CCc3ccccc3)CC2)nc2n(Cc3ccccc3)ccn12
+93,4,O=c1c2sccc2nc(N2CCN(CCc3ccccc3)CC2)n1Cc1ccccc1F
+93,5,O=c1c2c3c(sc2nc(N2CCN(CCc4ccccc4)CC2)n1Cc1ccccc1F)CCCC3
+93,6,O=c1c2c3c(sc2nc(N2CCN(CCc4ccccc4)CC2)n1Cc1ccccc1F)CCCC3
+93,7,O=c1c2c3c(sc2nc(N2CCN(CCc4ccccc4)CC2)n1Cc1ccccc1F)CCCC3
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCO)C2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCO)C2
+93,14,O=c1[nH]c(N2CCOCC2)nc2c1CN(CCCO)C2
+93,15,Cn1cc(CN(Cc2cccnc2)C(=O)NCc2ccccc2)c2ccccc21
+93,16,Cn1cc(CN(Cc2cccnc2)C(=O)NCc2ccccc2)c2ccccc21
+93,17,Cn1cc(CN2CCCC2Cn2cncn2)c2ccccc21
+93,18,Cn1cc(CN2CCCC2Cn2cncn2)c2ccccc21
+93,19,Cn1cc(CN2CCCC2Cn2cccn2)c2ccccc21
+93,20,Cn1cc(CN2CCCC2Cn2cccn2)c2ccccc21
+94,0,O=C(CSc1nncn1-c1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,1,O=C(CSc1nncn1-c1ccc(F)cc1)Nc1ccc(Cl)cc1
+94,2,O=C(COc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
+94,3,O=C(COc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
+94,4,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,5,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,6,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1
+94,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,12,O=C(COc1ccc(F)cc1)NC1C2CCCCC21
+94,13,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,14,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,15,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+94,16,O=C(CN1CCC2(CC1)OCCO2)c1ccc(O)cc1
+94,17,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,18,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,19,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+94,20,O=C(CN1CCC2(CC1)OCCO2)Nc1ccc(Cl)cc1
+95,0,CNC(=O)CSc1nccn1-c1ccccc1
+95,1,CNC(=O)CSc1nc(N)c2sccc2n1
+95,2,CNC(=O)CSc1nc(N)c2sccc2n1
+95,3,CNC(=O)CSc1nc(N)c2sccc2n1
+95,4,CNC(=O)CSc1nccc(-n2ccnc2)n1
+95,5,CNC(=O)CSc1nccc(-n2ccnc2)n1
+95,6,CNC(=O)CSc1nccc(-n2ccnc2)n1
+95,7,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,8,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,15,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,16,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,17,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,18,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,19,CNC(=O)CNc1ccnc2ccccc12
+95,20,CNC(=O)CNc1ccnc2ccccc12
+96,0,CCOc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3Cc3ccccc3)CC2)cc1
+96,1,CCOc1ccc(S(=O)(=O)N2CCN(CCc3cccc(OC)c3)CC2)cc1
+96,2,CCOc1ccc(S(=O)(=O)N2CCN(CCc3cccc(OC)c3)CC2)cc1
+96,3,CCOc1ccc(S(=O)(=O)N2CCN(CCc3cccc(OC)c3)CC2)cc1
+96,4,CCOc1ccc(S(=O)(=O)N2CCN(CCc3cccc(OC)c3)CC2)cc1
+96,5,CCOc1ccc(S(=O)(=O)N2CCN(CCc3cccc(OC)c3)CC2)cc1
+96,6,CCOc1ccc(S(=O)(=O)N2CCN(CCc3cccc(OC)c3)CC2)cc1
+96,7,CCOc1ccc(S(=O)(=O)N2CCCC2CNC(C)=O)cc1
+96,8,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,9,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,12,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,13,CCOc1ccc(-n2nnc(C(=O)NCC3CCCO3)c2C)cc1
+96,14,CCOc1ccc(-n2nc(CO)c(C(=O)NCc3ccccc3)n2)cc1
+96,15,CCOc1ccc(-n2nc(CO)c(C(=O)NCc3ccccc3)n2)cc1
+96,16,CC1CCCCC1NC(=O)c1cc(CO)cc(CN2CCCC2)c1
+96,17,CC1CCCCC1NC(=O)c1cc(CO)cc(CN2CCCC2)c1
+96,18,CC1CCCCC1NC(=O)c1cc(CO)cc(CN2CCCC2)c1
+96,19,CC1CCCCC1NC(=O)c1cc(CO)cc(CN2CCCC2)c1
+96,20,CC1CCCCC1NC(=O)c1cc(CO)cc(CN2CCCC2)c1
+97,0,COc1ccc(CC(C#N)C(C)=O)cc1
+97,1,COc1ccc(CC(C#N)C(C)=O)cc1
+97,2,COc1ccc(CC(C#N)C(C)=O)cc1
+97,3,COc1ccc(CC(C#N)C(C)=O)cc1
+97,4,COc1ccc(CC(C#N)C(C)=O)cc1
+97,5,COc1ccc(CC(C#N)C(C)=O)cc1
+97,6,COc1ccc(CC(C#N)C(C)=O)cc1
+97,7,COc1ccc(CC(C#N)C(C)=O)cc1
+97,8,COc1ccc(CC(C#N)C(C)=O)cc1Cl
+97,9,COc1ccc(CC(C#N)C(C)=O)cc1Cl
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_1.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_1.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1848fc4b823fc88cdf2b9a5ec70e51c4a2300050
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_1.csv
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+23,14,O=C1CNC2(CCCCN2)C(O)(C(=O)O)C1Cc1ccccc1
+23,15,O=C1CNC2(CCCCN2)C(O)(C(=O)O)C1Cc1ccccc1
+23,16,O=C(Cc1ccccc1)N1CC(O)(C(=O)O)C(O)CC1O
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+23,20,O=C(O)C1N(C(=O)COc2ccccc2)CCCC1(O)C(=O)O
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+24,2,CN1CC=C(c2nnc(-c3c(F)cccc3Cl)o2)CC1
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+24,4,CN1CC=C(C#CC(C)(C)C)CC1
+24,5,Cn1cc(C(=O)C2CC2c2ccccc2)cc1C(=O)O
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+24,9,CN1CC(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)O)C1
+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
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+24,12,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2
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+24,17,O=C(NO)C(=O)NNC(=O)c1ccc(-c2c(F)cccc2Cl)o1
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+25,1,Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl
+25,2,Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl
+25,3,Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl
+25,4,O=c1cnc2ccccc2n1Cc1cc(Cl)ccc1Cl
+25,5,CC(C)c1cc(Oc2ncnc3ccccc23)ccn1
+25,6,CC(C)c1cc(Oc2ncnc3ccccc23)c2cccc(Cl)c2n1
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+25,12,CC(C)CNC(=O)Oc1c(Cl)cc2ncccc2c1Cl
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+25,17,CC(C)(C)OC(=O)Nc1nc(NC(=O)Oc2ccccc2)c2cccc(Cl)c2n1
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+25,19,CC(C)(C)OC(=O)NC(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
+25,20,CC(C)(C)OC(=O)NC(NC(=O)OCc1ccccc1)(C(=O)OC(C)(C)C)C(F)(F)F
+26,0,CCCCCCCCC1CCCS1(=O)=O
+26,1,CCCCCCCCC1CCCS1(=O)=O
+26,2,CCCCCCCCC1CCCS1(=O)=O
+26,3,CCCCCCCCC1CCCS1(=O)=O
+26,4,CCCCCCCCC1CC(C)(O)CS1
+26,5,CCCCCCCC#CC(=O)O
+26,6,CCCCCCCCSc1cnns1
+26,7,CCCCCCCCSC(C)=O
+26,8,CCCCCCCCSC(=O)c1ccco1
+26,9,CCCCCCCCS(=O)(=O)O
+26,10,CCCCCCCCOS(C)(=O)=O
+26,11,CCCCCCCOC(=O)C1SC(O)C(O)C1O
+26,12,CCCCCCCOC(=O)C1SC(O)C(O)C1O
+26,13,CCCCCCCOC(=O)C1SC(O)C(O)C1O
+26,14,CCCCCCOC(=O)C=Cc1ccco1
+26,15,CCCCCCOC(=O)C=Cc1ccco1
+26,16,CCCCCCOC(=O)C=Cc1ccco1
+26,17,CCCCCCOC(=O)COC(=O)c1ccco1
+26,18,CCCCCCOC(=O)COC(=O)c1ccco1
+26,19,CCCCCCOC(=O)COC(=O)c1ccco1
+26,20,CCCCCCOC(=O)COC(=O)c1ccco1
+27,0,FC(F)(F)c1cc(-c2ccc(-c3ccncc3)cn2)nc(-c2ccccc2)n1
+27,1,FC(F)(F)c1cc(-c2ccnc(-c3ccccn3)c2)nc(-c2ccccc2)n1
+27,2,FC(F)(F)c1cc(-c2ccnc(-c3cncnc3)c2)nc(-c2ccccc2)n1
+27,3,Fc1ccc(CN2CCC(c3cc(-c4ccncc4)nc(-c4ccccc4)n3)CC2)cc1
+27,4,Fc1ccc(CN2CCC(c3cc(-c4ccncc4)nc(-c4ccccc4)n3)CC2)cc1
+27,5,CCCCc1cncc(-c2cc(-c3ccc(O)cc3)nc(N)n2)c1
+27,6,CCCCc1cncc(-c2ccnc(N(C)C)n2)c1
+27,7,CCCCC1c2c(C(F)(F)F)n[nH]c2CCN1CC(C)C
+27,8,CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C
+27,9,CCCCC1c2cnn(-c3ccc(Cl)cc3)c2CCN1CC(C)C
+27,10,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,11,CCCCC1c2ncn(C)c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,12,CCCCc1noc(-c2ccc(N(C)C(=O)c3ccncc3)cc2)n1
+27,13,CCOc1cccc(CC(C)Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
+27,14,CCOc1cccc(CC(C)Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
+27,15,CCOCC(Cc1ccc(N(C(=O)c2ccncc2)c2ccccn2)cc1)C(=O)O
+27,16,CCOCC(Cc1ccc(N(C(=O)c2ccncc2)c2ccccn2)cc1)NC(=O)OC(C)(C)C
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+27,18,CCOCC(C)Nc1nccc(N2C(=O)OCC2C(C)C)n1
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+28,0,CCOC(=O)c1csc2nc(-c3ccccc3)cc(=O)n12
+28,1,CCOC(=O)c1csc2nc(-c3ccccc3)cc(=O)n12
+28,2,CCOC(=O)c1csc2nc(-c3ccccc3)cc(=O)n12
+28,3,CCOC(=O)c1sc(=Nc2ccc3ccccc3c2)n(C)c1C
+28,4,CCOC(=O)c1sc(=Nc2ccccc2Br)n(C)c1C
+28,5,CCOC(=O)c1sc(=NC(=O)c2ccccc2)n(C)c1C
+28,6,CCOC(=O)N1C=CSC1c1ccccc1OC
+28,7,CCOC(=O)N(c1nc(-c2ccccc2)cs1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
+28,8,CCOC(=O)N(C(=O)c1ccccc1Br)C1C=CS(=O)(=O)C1
+28,9,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,10,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,11,CCOC(=O)N(C(=O)OCC)c1ccccc1[N+](=O)[O-]
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+28,13,CCOC(=O)N(C(=O)OCC)c1ccccc1Oc1ccccc1
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+28,15,CCOC(=O)N(C(=O)OCC)C(=Nc1ccccc1Br)c1ccccc1
+28,16,CCOC(=O)N(C(=O)OCC)C(=Nc1ccccc1Br)c1ccccc1
+28,17,CCOC(=O)N(C(=O)OCC)C(=Nc1ccccc1Br)c1ccccc1
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+28,20,CCOC(=O)NC(=O)N(COC)C(=Nc1ccccc1OC)Nc1ccccc1
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+29,1,COc1ccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c2c1
+29,2,COc1ccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c2c1
+29,3,COc1ccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c2c1
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+29,8,COc1cc2c(=O)[nH]c3ccccc3c2cc1OC
+29,9,COc1cc2c(=O)[nH]c3ccccc3c2cc1OC
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+38,12,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
+38,13,COCC(=O)NC1CCC2Cc3cnn(-c4ccccc4)c3C=C2C1C
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+38,15,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,16,COCC(=O)NC1C(C)C(O)C(C)(O)C2C(C)(C)CCCC12OC(=O)c1ccccc1
+38,17,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,18,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,19,COCCN(CCOC)C(=O)CN1C(=O)C=C(C)C(C)(C)C1=O
+38,20,COCCN(CCOC)C(=O)Cn1ccc(=O)[nH]c1=O
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+39,1,c1ccc(-c2ccc(C3CC3)cc2)cc1
+39,2,Fc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
+39,3,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,4,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,5,FC(F)(F)c1ccc(-c2ccccc2)cc1
+39,6,Fc1ccc(COc2ccc(-c3ccccc3)cc2)cc1
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+39,8,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,9,C=CCN1Cc2cc(OC)c(OC)cc2C1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,13,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
+39,14,C=CCNC(=S)Nc1ccc(OC)c(OC)c1
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+40,1,CCCc1nc2ccccc2[nH]1
+40,2,CCCc1nc2ccccc2[nH]1
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+41,1,Cc1nc(C(C)C)sc1CCC(=O)CC(CC(=O)O)C(=O)O
+41,2,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,3,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,4,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,5,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
+41,6,Cc1nc(C(C)C)sc1C(=O)N1CCC(CCC(=O)O)CC1
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+42,4,Sc1nnc(-c2ccncc2)o1
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+42,7,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
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+42,13,O=C(NNC(=S)Nc1cccnc1)c1ccc(Cl)cc1
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+43,2,CN1CCCC1c1ccccc1
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+58,5,CNC(=O)Cc1c(O)cccc1C=O
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+58,9,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+58,19,COC(=O)NCC(=O)OCC(=O)c1cc(O)ccc1O
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+59,8,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,9,COc1ccccc1-n1cnc(C(F)(F)F)n1
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+60,2,O=C(CCCCCCCCCP(=O)(O)O)c1ccccn1
+60,3,O=C(CCCCCCCP(=O)(O)O)Nc1ccccn1
+60,4,O=C(CCCCCCCP(=O)(O)O)NCc1ccccn1
+60,5,O=C(CCCCCCCP(=O)(O)O)NCc1ccccn1
+60,6,O=C(CCCCCCCP(=O)(O)O)NCc1ccccc1
+60,7,O=C(CCCCCCCP(=O)(O)O)NCc1ccccc1
+60,8,O=C(CCCCCCCP(=O)(O)O)NCc1ccccc1
+60,9,O=C(CCCCCCCP(=O)(O)O)NCc1ccc(Cl)cc1
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+61,18,O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+61,19,O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+61,20,O=C(CNC(=O)Nc1ccc(OC(F)(F)F)cc1)NC1CCC(NC(=O)c2cc(F)ccc2F)CC1
+62,0,O=C1NCc2c[nH]nc2CC1Cc1ccc(F)cc1
+62,1,O=C1NCc2c[nH]nc2CC1Cc1ccc(O)cc1
+62,2,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccco1
+62,3,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccco1
+62,4,O=C(NCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc([N+](=O)[O-])o1
+62,5,O=C(NCc1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
+62,6,O=C(NCc1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
+62,7,O=C(NCc1cn2ccccc2n1)c1ccc(OCc2ccccc2)cc1
+62,8,O=C(NCc1ccc(F)cc1)N1CCCCC1c1nccn1Cc1ccccc1
+62,9,O=C(NCc1ccc(F)cc1)N1CCCCC1COc1ccccc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,13,O=C(NCC(=O)N1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,14,O=C(NCC(=O)N1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,15,O=C(NCC(=O)N1CCC(O)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,16,O=C(NCCOc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,17,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,18,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,19,O=C(NCCO)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
+62,20,O=C(NCCO)NC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
+63,0,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,1,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,2,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,3,CCCCCCCCc1ccc(C(F)(F)F)cc1
+63,4,CCCCCCCCc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)c1ccc(O)c(Cl)c1
+63,6,CCCCCCCC(=O)c1ccc(OC)c(OC)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,14,CCCCCCCC(=O)NC(c1ccc(O)cc1)c1cccnc1
+63,15,CCCCCCC(=O)NC(C(=O)OC)c1ccc(Cl)cc1
+63,16,CCCCCCC(=O)NC(C(=O)OC)c1ccc(Cl)cc1
+63,17,CCCCCCC(=O)NC(C(=O)OC)c1ccc(OC)cc1
+63,18,CCCCCCC(=O)NC(C(=O)OC)c1ccc(OC)cc1
+63,19,CCCCCCC(=O)NC(=O)Nc1ccc(OC)c(OC)c1
+63,20,CCCCCCC(=O)NC(=O)Nc1ccc(OC)c(OC)c1
+64,0,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,1,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,2,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,3,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,4,CCC(CC)(Cc1ccccc1)c1ccccc1
+64,5,CCC(CC)(Cc1ccccc1)Nc1ccccc1
+64,6,CCC(CC)(CN)Cc1ccccc1
+64,7,CCC(CC)(CN)Cc1ccccc1
+64,8,CCC(CC)C(=O)NCc1ccccc1
+64,9,CCC(C)C(C)(N)Cc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)C(=O)NCc1ccccc1
+64,13,CCC(C)C(N)C(=O)NCc1ccccc1
+64,14,CCC(C)C(N)C(=O)NCc1ccccc1
+64,15,CCC(C)C(N)C(=O)NCc1ccccc1
+64,16,CCC(C)C(N)C(=O)NCc1ccccc1
+64,17,CCC(C)(C)NC(=O)NCc1ccccc1
+64,18,CC(=O)CCOC(=O)Nc1ccccc1
+64,19,CC(=O)CCOC(=O)Nc1ccccc1
+64,20,CC(=O)OCCCNC(=O)Nc1ccccc1
+65,0,Cc1ccc(CCc2cnc(C)nc2C)cc1
+65,1,CCCc1ccc(CCC(C)C)cc1
+65,2,CCCc1ccc(CCC(C)C)cc1
+65,3,CCCc1ccc(CC(C)C)cc1C(=O)O
+65,4,CCCCC(Cc1ccccc1)C(=O)c1ccccc1C
+65,5,CCCCC(Cc1ccccc1)C(=O)c1ccccc1C(F)(F)F
+65,6,CCCCC(Cc1ccccc1)C(=O)c1ccccc1O
+65,7,CCCCC(=O)NCCc1ccccc1C
+65,8,CCCCC(=O)NCCc1ccccc1C
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)OCC
+65,15,CCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O
+65,16,CCCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O
+65,17,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
+65,18,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+65,19,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+65,20,CCCCOC(=O)CC(NC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
+66,0,c1ccc2c(CN3CCCC3c3nnc(C4CC4)o3)cccc2c1
+66,1,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,2,c1ccc(C2CC(c3ccccc3-c3ccnc(NC4CC4)n3)=NN2)c(CN2CCCC2)c1
+66,3,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,4,Nc1ncnc2c1c(-c1ccccc1)nn2CCCN1CCCC1c1ccccc1
+66,5,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,6,Clc1ccccc1C1CN(Cc2ccccc2)CC1Cn1cc(-c2ccccn2)nn1
+66,7,CCOc1ccc2nc(NCCc3c(C)nc4ncnn4c3C)sc2c1
+66,8,CCOc1ccc2nc(NCCc3c(C)nc4nc(C)nn4c3C)sc2c1
+66,9,CCOc1ccc2nc(NCCCn3nc(C)c(O)c(C)c3=O)sc2c1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(Nc2nc(C(=O)Nc3nnc(CC)s3)nc3ccccc23)cc1
+66,12,CCOc1ccc(NC(=S)NCCCn2ncc(N3CCN(c4ccccc4OC)CC3)c(Cl)c2=O)cc1
+66,13,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3C)ccc2=O)cc1
+66,14,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3C)ccc2=O)cc1
+66,15,CCOc1ccc(NC(=S)NCCn2nc(-c3ccccc3OC)ccc2=O)cc1
+66,16,CCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3C(F)(F)F)oc2=O)cc1
+66,17,CCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3C(F)(F)F)oc2=O)cc1
+66,18,CCOc1ccc(NC(=O)NCCN(CC)Cc2cc3c(cc2Br)OCO3)cc1
+66,19,CCOc1ccc(NC(=O)NC(Cc2ccccc2Cl)C(O)CNCc2ccccc2OC)cc1
+66,20,CCOC(=O)NC1CCN(C(=O)CNC(=O)c2ccccc2OCC(C)C)C1
+67,0,OC(CCCN(Cc1ccccc1)C1CCCCC1)c1ccco1
+67,1,OC(CCCNC1CCCC2(CCCCC2)C1)(CCCNC1CCCC2(CCCCC2)C1)CCNCC1CCCO1
+67,2,O=C(NCCCOc1ccccc1)C1CCCN1
+67,3,O=C(NCCCOc1ccccc1)C1CCCN1
+67,4,O=C(NCCCOc1ccccc1)C1CCCN1
+67,5,O=C(O)CNCCCO
+67,6,COC(=O)CCNCC(O)COc1ccccc1
+67,7,COC(=O)CCNCC(O)COc1ccccc1
+67,8,COC(=O)CCNCC(O)COc1ccccc1
+67,9,COC(=O)CCNC(=S)NCC1CCCO1
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCCO
+67,12,COC(=O)CCNC(N)=NCCO
+67,13,COC(=O)CNCC(O)COCc1ccccc1
+67,14,COC(=O)COCCNC(N)=NO
+67,15,COC(=O)COCCNC(N)=NO
+67,16,COC(=O)COCCNC(=O)NC(C)C
+67,17,COC(=O)COCCNC(=O)NC(C)C
+67,18,COC(=O)COCCNC(=O)NC(C)C
+67,19,COC(=O)COCCNC(=O)NC(O)C(C)C
+67,20,COC(=O)COCCNC(=O)NC(O)C(O)C(O)CO
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+68,1,Cc1ccc2c(cc(C)n2Cc2ccc(Cl)cc2)c1-c1nc(-c2cccc(CCN3CCN(C)CC3)c2)cnc1N
+68,2,CCc1nccc(-c2cc(Cc3ccc(N4CCN(CCO)CC4)cc3)cc(-c3ccc(Cl)cc3)n2)n1
+68,3,CCc1nccc(-c2cc(CCN3CCN(Cc4cccc(OC)c4)CC3)ccn2)n1
+68,4,CCC(Cc1ccc2ccccc2n1)C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
+68,5,CCC(CC)c1cccc(CN2CCN(Cc3cccc(OCC(=O)O)c3)C(CCO)C2)n1
+68,6,CCC(CC)c1cccc(N2CCN(CCc3ccc(OCCN(C)C)c(OC)c3)CC2)n1
+68,7,CCC(CC)c1cccc(N2CCN(CCCNC(=O)c3cccc(OC)c3OC)CC2)n1
+68,8,CCC(CC)c1cccc(N2CCN(Cc3cccc(OCCN(C)C)c3)CC2)n1
+68,9,CCC(CC)c1cccc(N2CCN(CCCn3c4c(c5cc(OC)ccc53)CN(C(=O)C3CC3)CC4)CC2)c1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,13,CCC(CC)C(=O)NC1CC2CCCC(C1)N2CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
+68,14,CCC(CC)C(=O)NC1CCN(CCNC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
+68,15,CCC(CC)C(=O)NC1CCN(CCNC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
+68,16,CCC(C)C(NC(=O)CNC1CC(NC(=O)Cc2ccc(OC)c(OC)c2)CC(c2cccc(Cl)c2)C1)C(=O)OC
+68,17,CCC(C)C(NC(=O)CNC(=O)c1cc(OCc2ccccc2)ccn1)C(=O)NCc1cccc(OCC2CC2CNC(C)=O)c1
+68,18,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(N)=O
+68,19,CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccc(C(=N)N)c1)C(=O)NC(CSc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
+68,20,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC1CCN(Cc2ccc3cc(OC)c(OC)cc3c2)CC1
+69,0,S=C1NN=C(Cc2ccc(Cl)cc2)C1=CC=Cc1ccccc1
+69,1,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,2,S=c1[nH]nc(CNc2ccc(-c3nc4cccnc4s3)cc2)n1-c1ccc(Cl)cc1
+69,3,S=C(NCc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)=N1
+69,4,S=C(NCc1ccc(Cl)cc1)N1N=C(c2nc3ccccc3s2)CC1c1ccc(Cl)cc1
+69,5,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)CCl)ccc21
+69,6,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,7,CNC(=O)Cn1nc(-c2nc3ccccc3s2)c2cc(NC(=O)C3CC3)ccc21
+69,8,CC(C)Nc1c(Nc2ccc(-c3nc4cccnc4s3)c(C(F)(F)F)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,COC(=O)Cn1nc(Nc2nc3ccc(C(N)=O)cc3s2)c2cc(Cl)c(Cl)cc21
+69,13,COC(=O)CNc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,14,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,15,COC(=O)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,16,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,17,COC(=O)Nc1nc2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,18,COC(=O)NCCNC(=O)Nc1nc2cc3nc(NC(=O)C4CC4)sc3cc2s1
+69,19,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+69,20,COC(=O)NC(C)CNC(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1
+70,0,O=P(O)(O)Cc1ccccc1O
+70,1,O=P(O)(O)Cc1ccccc1O
+70,2,O=P(O)(O)Cc1ccccc1O
+70,3,O=P(O)(O)Cc1ccccc1O
+70,4,O=P(O)(O)CNc1cccc(O)c1O
+70,5,O=P(O)(O)CNc1cccc(O)c1O
+70,6,OCC1(Nc2cccc3ccccc23)CCCCC1
+70,7,COc1ccccc1NCP(=O)(O)O
+70,8,COc1ccccc1NCP(=O)(O)O
+70,9,COc1ccccc1NCP(=O)(O)O
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,12,O=C(NC1=C(O)C=C(O)C(O)C1)c1ccccc1
+70,13,O=C(OCNC(=O)P(=O)(O)O)c1ccc(F)cc1
+70,14,COC(=O)NC1=CC=CC(OC(N)=O)C1
+70,15,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,16,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,17,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,18,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,19,COC(=O)NCNC(P(=O)(O)O)P(=O)(O)O
+70,20,COC(=O)NCNC(O)P(=O)(O)O
+71,0,NC1=NCCNC(c2ccccc2)=C1
+71,1,CN1C=CC(c2ccc(Cl)cc2)=NCC1
+71,2,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,3,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,4,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,5,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,6,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,7,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,8,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1c(-c2ccc(N)cc2)csc1=Nc1ccc(Cl)cc1
+71,15,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,16,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,17,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccccc1
+71,18,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,19,CN1C(Nc2ccc(Cl)cc2)=CSC1c1ccc(Cl)cc1
+71,20,CN1C(=O)CN(c2ccc(Cl)cc2)C(=O)C1=O
+72,0,O=Cc1ccccc1Cl
+72,1,O=Cc1ccccc1Cl
+72,2,O=Cc1ccccc1Cl
+72,3,O=C(c1ccco1)c1ccccc1Cl
+72,4,O=C(c1ccco1)c1ccccc1Cl
+72,5,O=C(c1ccco1)N1CCOCC1
+72,6,O=C(c1ccco1)N1CCOCC1
+72,7,O=C(c1ccco1)N1CCOCC1
+72,8,O=C(c1ccco1)N1CCOCC1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,COc1cc(OC)c(OC)c(OC)c1OC
+72,18,COc1cc(OC)c(OC)c(OC)c1OC
+72,19,COC(=O)OCOC(=O)c1ccccc1
+72,20,COC(=O)OCOC(=O)Nc1ccccc1
+73,0,Cc1cnc(CNC(C)(C)C)cn1
+73,1,Cc1cnc(CNC(C)(C)C)cn1
+73,2,Cc1cnc(CNC(C)c2cccnc2)cn1
+73,3,Cc1cnc(CNC(C)c2cnn(C)c2)cn1
+73,4,Cc1cnc(C)c(NC(CO)c2ccccn2)n1
+73,5,CCC(CNC(C)C)Nc1ccnc2cc(F)ccc12
+73,6,CCC(CNC(C)C)NC(=O)c1cnccn1
+73,7,CCC(NCC(F)(F)F)c1nc(-c2cccnc2)no1
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+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
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+74,3,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,4,Cn1c(Cc2c[nH]c3ccccc23)nc2ccc(N3CCCC3)cc2c1=O
+74,5,Cn1c(C=Cc2c[nH]c3ccccc23)nc2cc(C(F)(F)F)ccc2c1=O
+74,6,Cn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1c(Cl)cccc1Cl
+74,7,CN1CCN(Cc2sc3c(N4CCCC4)ncnc3c2-c2ccccc2)CC1
+74,8,CN1CCN(Cc2cc3ccc(C(=O)N4CCCC4)cc3s2)CC1
+74,9,CN1CCN(Cc2cc3c(C(=O)N4CCCC4)cccc3s2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,12,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,13,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,14,CN1CCN(C(=O)C=Cc2cn(C)c3ccccc23)CC1
+74,15,CN1CCN(C(=O)C=Cc2cn(C)c3c([N+](=O)[O-])cccc23)CC1
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+74,17,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1
+74,18,CN(C)S(=O)(=O)NCC(=O)Nc1ccc2c(c1)sc1nc(-c3ccccc3)cn12
+74,19,CN(C)S(=O)(=O)NCCNC(=O)c1cc2cccc([N+](=O)[O-])c2o1
+74,20,CN(C)c1cccc2cc(C(=O)NCCNS(=O)(=O)N(C)C)oc12
+75,0,CN=Cc1ccccc1F
+75,1,CN=Cc1ccccc1F
+75,2,CN=Cc1ccccc1F
+75,3,CN=C(S)c1ccccc1F
+75,4,CN=C(S)Nc1ccccc1F
+75,5,CNC(=O)c1cc2c(F)cccc2s1
+75,6,CNC(=O)c1cc2c(F)cccc2s1
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,12,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,13,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,14,CNC(=O)NC(=O)c1ccccc1F
+75,15,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,16,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,17,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,18,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,19,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+75,20,COC(=O)NC(=O)Nc1ccccc1[N+](=O)[O-]
+76,0,O=C1Nc2[nH+]cccc2C(CCc2ccccc2)N1
+76,1,C[n+]1ccc(CCc2ccccc2)cc1
+76,2,C[n+]1ccc(CCc2ccccc2)cc1
+76,3,C[n+]1ccc(CCc2ccccc2)cc1
+76,4,C[n+]1cc(CCc2ccccc2)on1
+76,5,C[n+]1cc(CCc2ccccc2)on1
+76,6,C[n+]1cc(CCc2ccccc2)on1
+76,7,C[n+]1cc(CCc2ccccc2)on1
+76,8,C[n+]1cc(CCc2ccccc2)on1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(NCCc1ccccc1)C1CSCCS1
+76,14,O=C(NCCc1ccccc1)C1CSCCS1
+76,15,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,16,O=C(NCCc1ccccc1)C1CSCS(=O)(=O)C1
+76,17,O=C(NCCc1ccccc1)C1SCCCS1
+76,18,O=C(NCCCN1CCOCC1)C1CSCCS1
+76,19,O=C1CN(CCCNC(=O)c2ccccc2)CS1
+76,20,O=C1CN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CS1
+77,0,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,1,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,2,Oc1ccc(CCc2c[nH]c(-c3ccccc3)n2)cc1Cl
+77,3,Oc1ccc(CCc2c[nH]c(-c3ccco3)n2)cc1Cl
+77,4,Oc1ccc(CCCSc2ccccc2Cl)cc1O
+77,5,O=C(CCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,6,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,7,O=C(CCc1ccccc1Cl)N1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCCO)c1ccccc1Cl
+77,13,O=C(NCCCO)c1ccccc1Cl
+77,14,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,15,O=C(NCCCO)c1c(Cl)cccc1SC(Cl)C(Cl)Cl
+77,16,O=C(NCCCO)C(Sc1c(Cl)cccc1Cl)c1ccccc1
+77,17,O=C(NCCCO)Nc1c(Cl)cccc1SC(F)(F)F
+77,18,O=C(NCCCO)NC(CS)C(=O)O
+77,19,O=C(O)CNC(=O)CSc1nnc(-c2ccco2)[nH]1
+77,20,O=C(O)CNC(=O)COc1c(Cl)cccc1Cl
+78,0,CC(C)Cc1nc2c(c(-c3ccccc3)c1C#N)CCCC2
+78,1,CC(C)Cc1cc(-c2ccccc2)c2[nH]c3ccccc3c2n1
+78,2,CC(C)CC1=Nc2[nH]nc(N)c2C(c2ccccc2)C1C#N
+78,3,CC(C)CC12CCCC(C)(C)C1(C)CC(N)C1(CCC(=O)CC1)C21CCCCC1
+78,4,CC(C)CC(=O)N1CCc2ccc(F)cc2C1C
+78,5,CC(C)CC(=O)N1CCc2ccc(O)cc2C1C
+78,6,CC(C)CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
+78,7,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,8,CC(C)(C)C(=O)NC1CCC(c2ccc(F)cc2)CC1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)COc1ccc(C(F)(F)F)cc1
+78,12,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1
+78,13,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,14,CC(C)(C)NC(=O)COC(=O)c1ccc(F)c(F)c1
+78,15,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,16,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,17,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,18,CC(C)(C)OC(=O)NC(CO)C(=O)Nc1ccc(F)cc1
+78,19,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+78,20,CC(C)(C)OC(=O)NC(=O)NC(CO)C(=O)O
+79,0,Brc1ccc(CCc2ccccc2)cc1
+79,1,Brc1ccc(CCc2ccccc2)cc1
+79,2,Cc1nc2ccccc2cc1CCc1ccccc1
+79,3,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,4,Cc1cc(CCc2ccccc2)nc2ncncc12
+79,5,CC1=C(CCc2ccccc2)CC(C)(C)CC1=O
+79,6,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,7,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,8,Cc1cc(C)c2c(Cc3ccccc3)coc2c1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,12,CCOC(=O)C1=C(C)OC(C)(C)C(C2CCCCC2)C1=N
+79,13,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,14,CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCCC1
+79,15,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,16,CCOC(=O)CC(=Cc1ccccc1)C(=O)OCC
+79,17,CCOC(=O)C(=CC=Cc1ccccc1)C(=O)c1ccccc1
+79,18,CCOC(=O)C(=O)NCC(c1ccccc1)c1ccccc1
+79,19,CCOC(=O)C(=O)NCC1(c2ccccc2)CCCCC1
+79,20,CCOC(=O)CNC(=O)C(=O)OCC
+80,0,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,1,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,2,COc1ccc(-c2ccsc2CC(=O)O)cc1C
+80,3,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,4,COc1ccc(-c2c(CC(=O)O)sc3c2c(=O)oc2ccccc23)cc1
+80,5,COc1ccc(-c2ccsc2C(=O)NCc2ccccc2)cc1OC
+80,6,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,7,COc1ccc(C=CC(=O)c2cccs2)cc1OCCN1CCCC1
+80,8,COc1ccc(C=CC(=O)c2sccc2N)cc1OC
+80,9,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
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+80,15,COc1ccc(OC)c(C=CC(=O)NC(=O)NCc2ccccc2)c1
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+80,20,COc1ccc(OC)c(NC(=O)CNC(=O)C(=O)NCc2ccco2)c1
+81,0,COc1cccc(Cn2c(=O)c(-c3ccc(C)cc3)nc3cnc(N(C)C)nc32)c1
+81,1,COc1cccc(-n2c(-c3ccc(C(=O)O)cc3)nc3c(N)ncnc32)c1
+81,2,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,3,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,4,COc1cccc(Nc2ncc3ncnc(Nc4ccc(C(C)C)cc4)c3n2)c1
+81,5,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(C)C)cc3)c2n1
+81,6,COc1ccccc1Nc1ncc2ncnc(Nc3ccc(C(=O)O)cc3)c2n1
+81,7,COc1ccccc1Nc1ncnc2ccc(-c3cnc(N(C)C)nc3)cc12
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(c2ncccn2)C3)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,14,COc1ccc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4OC)cc3)c2c1
+81,15,COCCNC(=O)Nc1ccc(N(CC(C)C)CC(N)C(O)c2ccc(O)cc2)cc1
+81,16,COCCNC(=O)Nc1ccc(N(CC(N)C(O)c2ccc(O)cc2)C(=O)c2ccccc2OC)cc1
+81,17,COCCNC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
+81,18,COCCNC(=O)NC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
+81,19,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+81,20,COCCNC(=O)NC(NC(=O)c1ccc(OC)c(NC(=O)c2cccc(OC(F)(F)F)c2)c1)C(Cl)(Cl)Cl
+82,0,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,1,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,2,c1ccc(-c2ccc(-c3cscn3)cc2)cc1
+82,3,c1ccc(-c2ccc(-c3ccsc3)cc2)cc1
+82,4,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,5,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,6,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,7,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,8,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,9,c1ccc(-c2csc(-c3cccs3)n2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,12,COc1cccc(-c2csc(NC(C)=O)c2)c1
+82,13,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,14,COc1cccc(-c2ccc(NC(=O)c3ccccc3)s2)c1
+82,15,COc1cccc(-c2sccc2NC(=O)c2ccccc2)c1
+82,16,COc1cccc(C(=O)Nc2sccc2C(N)=O)c1
+82,17,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,18,COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
+82,19,COc1cccc(OCC(=O)Nc2ccc(-n3cnnc3)cc2)c1
+82,20,COc1cccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c1
+83,0,Clc1cncc(-c2nccnc2CBr)c1
+83,1,BrCCc1nccnc1-c1cccnc1
+83,2,Cc1cc2cccnc2cc1Cc1nn[nH]n1
+83,3,Cc1nnc(CC(F)(F)F)s1
+83,4,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,5,Cc1nnc(CC(=O)N2CCc3cccnc3CC2)s1
+83,6,Cc1nnc(CC(=O)N2CCCC(C)(C)C3(CCCC4(CCCCC4)C3)C2)s1
+83,7,CCCc1nnc(NC(=O)c2cnccc2C)s1
+83,8,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,12,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,13,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,14,CCN(CC)CC(=O)Nc1nn[nH]n1
+83,15,CCN(CC)CCN(C(=O)C1CCC1)c1nccs1
+83,16,CCN(CC)CCNC(=O)C1CCCC2(CCCCC2)C1
+83,17,CCN(CC)CCNC(=O)C1(O)CC(C)(C)CC2(CCCCC2)C1
+83,18,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,19,CCN(CC)CCNC(=O)C1(OC(C)=O)CCCC1
+83,20,CC(C)(C)NC(=O)NC1(C(=O)O)Cc2cccnc2C1
+84,0,Cc1nc(Cc2ccc(Cl)cc2)[nH]c1C#N
+84,1,Cc1nc(C)c(-c2ccc(Cl)cc2)[nH]1
+84,2,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,3,CCSc1ccccc1-c1nnc(-c2cccnc2)o1
+84,4,CCS(=O)(=O)c1cc(Cl)c(Cc2cccnc2)c(Cl)c1
+84,5,CCc1cc(Cl)c(Cl)c(NS(=O)(=O)CC)c1
+84,6,CCS(=O)(=O)Nc1cc(C)c(-c2cccnc2)c(C)c1
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1Cc1cccnc1
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,12,CCNC(=O)Oc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,13,CCNC(=O)Oc1ccc(Cl)cc1CC(C)C
+84,14,CCOC(=O)NC(C)c1ccc(Cl)cc1Cl
+84,15,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,16,CCOC(=O)NC(=O)CSc1ccc(Cl)cc1C
+84,17,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,18,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,19,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,20,CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(=O)OCC
+85,0,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,1,Oc1nc2ccc(Cl)cc2cc1-c1[nH]c2ccccc2c1-c1ccc(Cl)cc1
+85,2,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,3,O=C1CN=C(c2c[nH]c3ccc(Cl)cc23)c2cc(Br)ccc2N1
+85,4,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,5,O=C1CN=C(c2c[nH]c3ccc(Br)cc23)c2ccc(Cl)cc2N1
+85,6,O=C1c2ccccc2OC2=Nc3ccc(Br)cc3NC(c3ccc(Cl)cc3)C12
+85,7,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,8,COc1ccc(C2=NCC(=O)N(O)c3ccc(Cl)cc32)c(OC)c1
+85,9,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Cl)cc21
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,12,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,13,O=C(O)c1cn(Nc2ccnc3cc(Cl)ccc23)c(=O)c2cc(O)c(O)cc12
+85,14,O=C(O)c1cn(C2OC(CO)C(O)C2O)c2cc(Cl)c(Cl)cc2c1=O
+85,15,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,16,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,17,COC1C(Oc2ccc(Cl)cc2Cl)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,18,COC1C(Oc2ccc(OCc3ccccc3)cc2)OCC(O)C1OC(=O)c1cc2cc(Cl)ccc2[nH]1
+85,19,COC1C(OC(=O)c2cc3cc(Cl)ccc3[nH]2)C(O)C(Oc2ccc(OCCN3CCCC3)cc2)OC1(C)C
+85,20,COC(OC)C1(O)C(=O)N(Cc2cccc(Br)c2)c2ccc(Br)cc21
+86,0,Fc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(Br)n2c1
+86,1,Cc1[nH]c2ccccc2c1-c1ccc(C(C)(C)C)cc1
+86,2,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,3,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,4,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,5,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,6,Cc1[nH]c2ccc(F)cc2c1-c1ccc(C(=O)O)cc1
+86,7,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,8,Cc1[nH]c2ccc(F)cc2c1C(=O)c1ccc(S(C)(=O)=O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccccc2)C12CN(C)C2
+86,13,COc1ccccc1S(=O)(=O)N1C(C(=O)O)C(c2ccc(-c3ccccc3)cc2)C1C(=O)O
+86,14,COc1ccc(C2C(C(=O)O)N(S(=O)(=O)c3ccccc3OC)C23CN(C)C3)cc1
+86,15,COc1ccccc1S(=O)(=O)N1CC(O)(c2ccc(C)cc2)C1
+86,16,COc1cc2c(cc1OC)C(C)(C)CN(Cc1ccc([N+](=O)[O-])cc1)C2=O
+86,17,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,18,COc1cc2c(=O)n(CC(O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2cc1OC
+86,19,COc1cc2c(cc1OC)C(=O)N(CC(O)COc1ccc([N+](=O)[O-])cc1)CC2
+86,20,COc1cc2c(cc1OC)C(=O)N(C(C)C(O)CN(C)c1ccccc1)CC2
+87,0,O=c1[nH]c(Cc2ccccc2)nc(-c2ccccc2)c1-c1nc2ccccc2s1
+87,1,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,2,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,3,O=c1c2c3c(sc2nc(Cc2ccccc2)n1Cc1ccccc1)CCCC3
+87,4,O=c1c(C=NNC(=S)Nc2ccccc2)coc2ccccc12
+87,5,O=c1cc(C=NNC(=S)NCc2ccccc2)c2ccccc2o1
+87,6,O=C(CSc1nnc(-c2ccccc2)s1)NNC(=S)Nc1ccccc1
+87,7,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,8,COc1ccc2ccccc2c1C=NNC(=S)NCc1ccccc1
+87,9,COc1ccccc1C=NNC(=S)NCc1ccc(C)cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,13,COc1ccccc1NC(=S)NNC(=O)Cc1ccc(O)cc1
+87,14,COc1c(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,15,COc1c(NC(=O)CN(CCO)Cc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,16,COCCN(CC(=O)NC(C)(C)C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
+87,17,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,18,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,19,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)C1=CNC(N)N(C)C1=O
+87,20,COCCN(C(=O)CNC(=O)c1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
+88,0,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C1CC1)N1CCC(c2ccccc2)C1
+88,1,O=C(c1sc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1-c1ccccc1)N1CCC(CO)C1
+88,2,O=C(NN1C(=O)C=CC1Cc1cccc(C(F)(F)F)c1)c1cccc(Br)c1
+88,3,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,4,O=C1NC(=O)C(N2CCN(Cc3ccc(Br)cc3)CC2)=C1Cc1cccc(C(F)(F)F)c1
+88,5,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,6,O=C1CC(Cc2cccc(Br)c2)C(=O)N1CC(c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
+88,7,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(Br)cc2C#Cc2ccccn2)C1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2cccc(Cl)c2Cl)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(C(=O)NCc2ccco2)c1
+88,13,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCC(=O)N1CCC(C(=O)O)CC1
+88,14,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,15,O=C(O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1cccc(Br)c1
+88,16,O=C(CNC(=O)c1cccc(Br)c1)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1cccc(F)c1
+88,17,O=C(NCCN1C(=O)SC(=Cc2ccc(O)c(O)c2)C1=O)C(=O)Nc1c(C(=O)O)cccc1C(=O)O
+88,18,O=C(NCCN(C(=O)c1cc(Cl)cc(Cl)c1)C(C(=O)NCC1CCCO1)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
+88,19,O=C(NCCN(C(=O)c1cccc(O)c1)c1ccc(C(=O)O)cc1)C(=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,20,O=C(O)CNC(=O)C1(NC(=O)c2cccc(C(=O)Nc3ccc(CNCCc4ccccc4)cc3)c2)CCCC1
+89,0,CSc1ccc(-c2cccc(C)c2)nn1
+89,1,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,2,O=C1C=C(C(F)(F)F)NCC(c2ccccc2)N1
+89,3,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,4,O=C1NC(c2ccccc2)C(c2ccccc2F)N1
+89,5,O=C1NCC(c2ccccc2F)N1Cc1ccccc1
+89,6,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,7,O=C1NCCN1Cc1ccccc1C(F)(F)F
+89,8,O=c1[nH]c2ccccc2n1Cc1ccccc1C(F)(F)F
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1CNC(=S)N1Cc1ccccc1O
+89,13,O=C1CN(CC(O)c2ccccc2Cl)C(=O)N1
+89,14,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,15,O=C(NC(=S)Nc1ccccc1C(F)(F)F)OCc1ccccc1
+89,16,O=C(NC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1F
+89,17,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,18,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,19,O=C(NC(=NC(=O)c1ccccc1F)NCc1ccco1)OCc1ccccc1
+89,20,O=C(NC(=NC(=O)c1cccc(O)c1)NCc1ccccc1)OCc1ccccc1
+90,0,Clc1ccc(-c2c3c(nc4ccccc24)COC3)cc1
+90,1,c1ccc2cc(-c3ccnc4ccccc34)ccc2c1
+90,2,COc1ccc2cc(C(=O)O)ccc2c1
+90,3,COc1ccc2cc(C(=O)O)ccc2c1
+90,4,COc1ccc2cc(C(=O)O)ccc2c1
+90,5,COc1cc2ccccc2c2c[n+](C(=O)O)ccc12
+90,6,COc1cc2ccccc2c2ccccc12
+90,7,COc1ccc2[nH]cc(C(=O)O)c2c1
+90,8,COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,9,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(OC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
+90,13,COc1ccc(OC(=O)C2(O)C(=O)Nc3ccccc32)cc1
+90,14,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,15,COc1ccc(OC(=O)N(C)Cc2ccc(O)cc2)cc1
+90,16,COc1ccc(OC(=O)N(C)c2ccc(OC)cc2)cc1
+90,17,COc1ccc(OC(=O)N(C)C(C)c2ccccc2)cc1OC
+90,18,COc1ccc(OC(=O)N(C)C(=O)c2ccc(O)cc2)cc1
+90,19,COc1ccc(OC(=O)N(C)C(=O)Oc2ccc(C)cc2)cc1
+90,20,COc1ccc(OC(=O)N(C)C(=O)Oc2ccc(C)cc2)cc1
+91,0,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccccn2)cc1F
+91,1,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,2,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,3,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1
+91,4,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccco2)cc1F
+91,5,C[S+]([O-])c1ccc(C#Cc2cncnc2-c2ccc(P(=O)(O)O)o2)cc1
+91,6,C[S+]([O-])CC1OC(SCc2cc(-c3ccc(F)c(Cl)c3)no2)C(O)C(O)C1O
+91,7,CSC(C#Cc1ccc(F)c(F)c1)C(CO)COP(=O)(O)O
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncccn1
+91,9,N=C(C#Cc1ccc(F)c(F)c1)N1CCCC1COc1ncc(C(=O)O)cn1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(OCC(O)COc2ccc(C(F)(F)F)c3ccccc23)c(F)c1
+91,12,CS(=O)(=O)CC#CC(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
+91,13,CS(=O)(=O)CC(O)C#Cc1ccc2cc(OO)c(OC(F)(F)F)cc2c1
+91,14,CS(=O)(=O)CC(O)C#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(F)c1
+91,15,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC2=C(C(=O)c3ccccc32)C(C(=O)O)C1C(=O)O
+91,16,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,17,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1OC=C2Oc3cc(OCCO)ccc3C2(C(=O)O)C1C(=O)O
+91,18,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,19,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+91,20,CS(=O)(=O)CC(O)C(O)C(O)C(O)C1CC(OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)=CO1
+92,0,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,1,Cc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)c3)nc(N)n2)cc1
+92,2,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,3,Cc1ccc(-c2cc(-c3cccc(Cn4cncn4)c3)nc(N)n2)cc1
+92,4,Cc1ccc(C(c2cccc(-c3cn(-c4ccccc4)c(=O)[nH]3)c2)N2CCOCC2)cc1
+92,5,Cc1ccc(C(Cn2nnc(-c3cccc(-c4ccccc4)c3)n2)N2CCCC2)cc1
+92,6,CCC1(c2cccc(-c3cccc(Cn4ccn5ncnc45)c3)c2)CCSC(N)=N1
+92,7,CCC(c1cccc(Cn2c(-c3ccccc3)c[nH]c2=S)c1)n1cccn1
+92,8,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,9,CCC(C(=O)Nc1cccc(-c2cccc(-c3nc[nH]n3)c2)c1)n1ccnc1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C)n1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,12,CCC(C)n1c(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n[nH]c1=S
+92,13,CCC(C)N(Cc1cccc(-n2c(-c3ccccc3OC)n[nH]c2=S)c1)C(=O)c1cscn1
+92,14,CCC(C)N(CCn1nc(-c2cccc(OC)c2)n(-c2ccccc2)c1=O)C(C)C
+92,15,CCC(C)NC(=O)Cn1nc(-c2cccc(Oc3ccccc3)c2)n(-c2ccccc2)c1=O
+92,16,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(C)C)c2)c1=O
+92,17,CCC(C)NC(=O)Cn1ncn(-c2cccc(C(=O)OC)c2)c1=O
+92,18,CCC(C)NC(=O)NC(c1cccc(-c2ccc(-n3nccn3)cc2)c1)C(F)(F)F
+92,19,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+92,20,CC(C)CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1
+93,0,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,1,c1cc(-c2nncs2)cc(-c2cnc3sccc3n2)n1
+93,2,c1cc(CN2CCCC2)cc(-c2cnc3sccc3n2)n1
+93,3,c1ccc2nc3ncc(CCN4CCCC4)n3cc2c1
+93,4,c1ccc2nc3ncc(CCn4cncn4)n3cc2c1
+93,5,Fc1nc2ccc(CNCc3ccccc3)nc2n2c(C(F)(F)F)nnc12
+93,6,Fc1[nH]c2ccccc2c1-c1nsc(NCc2ccccn2)n1
+93,7,Fc1[nH]c2ccccc2c1-c1nsc(NCc2ccccn2)n1
+93,8,O=c1[nH]c(N2CCCC2)ncc1-c1nnc(Cc2ccccc2)o1
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=C1CCCN1CCCn1c(N2CCOCC2)nc2ccsc2c1=O
+93,13,O=c1cc(NCCN2CCOCC2)nc2c(C(F)(F)F)cc(-c3cncnc3)cn12
+93,14,COc1ccc2nc(NC(=O)CN(C)Cc3ccccn3)sc2c1
+93,15,COc1ccc(-n2c(=O)c3cc(C(=O)c4ccccc4)cnc3n(CCN(C)C)c2=O)cc1OC
+93,16,COc1ccc(-n2c(=O)c3cc(C(=O)c4ccccc4)cnc3n(CCN(C)C)c2=O)cc1OC
+93,17,COc1cc(Nc2nc(N(C)CC(C)C)nc3ccccc23)nc(OC)n1
+93,18,COc1cc(NC(=O)NC2CN(CC(C)C)CC2c2ccccc2)nc(OC)n1
+93,19,COc1cc(NC(=O)NC2CN(CC(C)C)CC2c2ccccc2)nc(OC)n1
+93,20,COc1ccc(C2CN(CC(C)C)CC2NC(=O)Nc2cc(OC)ncn2)cc1
+94,0,Fc1ccc(-c2noc(-c3cccnc3)n2)cc1
+94,1,Fc1ccc(-c2noc(-c3ccccn3)n2)cc1
+94,2,Fc1ccc(-c2noc(-c3ccccn3)n2)cc1
+94,3,O=C1C=C(c2ccc(F)cc2)c2ccccc2C1=O
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_2.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..9a7143508bf5fae7095a0505eccccf63e0e2e609
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_2.csv
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+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
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+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,12,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,13,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,14,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,15,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,16,COC(=O)C=Cc1cc(O)c(O)c(C=O)c1
+58,17,COC(=O)C=Cc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1C(=O)O
+58,18,COC(=O)C=Cc1c(C=O)cc2oc(-c3ccccc3)cc(=O)c2c1O
+58,19,COC(=O)C=Cc1ccc(O)c(O)c1C=O
+58,20,COC(=O)C=Cc1ccc(O)c(O)c1C=O
+59,0,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,1,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,2,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,3,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,4,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,5,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,6,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,7,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,8,Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,12,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,13,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,14,CC(C)Nc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,15,CC(C)NC1=NC(=O)C(=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)cc2)S1
+69,16,CN(C)CCNc1c(Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)c(=O)c1=O
+69,17,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,18,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,19,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+69,20,CN(C)CCNC1=NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1
+70,0,O=P(O)(O)C(NC(CO)c1ccccc1)P(=O)(O)O
+70,1,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,2,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,3,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,4,O=P(O)(O)C(CO)NC(P(=O)(O)O)P(=O)(O)O
+70,5,O=P(O)(O)C(O)NC(CO)P(=O)(O)O
+70,6,O=P(O)(O)C(O)NC(CO)P(=O)(O)O
+70,7,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,8,O=C(NC(CO)P(=O)(O)O)Oc1cccc2ccccc12
+70,9,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,13,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,14,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,15,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,16,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,17,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,18,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,19,COc1ccccc1NC(=O)Nc1cccc2ccccc12
+70,20,COc1ccccc1NC(=O)Nc1cccc2ccccc12
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+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,15,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,16,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,17,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,18,Cn1cc(-c2ccc(Cl)cc2)cc1C=O
+71,19,Cn1cc(C=O)cc1-c1ccc(Cl)cc1
+71,20,Cn1cc(C=O)cc1-c1ccc(Cl)cc1
+72,0,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,1,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,2,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,3,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,4,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,5,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,6,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,7,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,17,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,18,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,19,O=C(Oc1c(Cl)cccc1Cl)c1ccccc1
+72,20,O=C(Nc1ccccc1Cl)C1CCCCC1
+73,0,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,1,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,2,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,3,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,4,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,5,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,6,CCC(NCC(N)C(C)C)c1noc(C)n1
+73,7,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,8,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,9,CCC(NCC(N)C(C)C)C1CCCC(O)C1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(=O)NC(C)(C)C)C1CC(C)C23CCCCC2CCCC13
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+73,13,CC(CNC(=O)C1CCC1)NC(=O)c1ccccn1
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+73,19,CC(C)(NC(=O)CN1CCCCC1=O)C(F)(F)F
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+74,1,CN1CCN(CC(O)Cn2c(-c3ccccc3)nc3ccccc32)CC1
+74,2,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,3,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,4,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,5,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,6,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,7,CN1CCN(Cc2cccc3c(Nc4cccc(C(N)=O)c4)c4ccccc4nc23)CC1
+74,8,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,9,CN1CCN(CCc2cc3cccc(N(C)C)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)CC1=O
+74,13,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)CC1=O
+74,14,CN1CC(=O)N(CCCn2c3c(c4ccccc42)CCCC3)C2(CCNCC2)C1=O
+74,15,CN1CC(=O)N2CC(CNCc3cccc4c3OCC4)CC2C1=O
+74,16,CN1CC(=O)N2CC(CNCc3cccc4[nH]ccc34)CC2C1=O
+74,17,CN1CC(=O)N2CC(CNCc3cccc4[nH]ccc34)CC2C1=O
+74,18,CN1CC(=O)N2CC(CNCc3cccc4[nH]ccc34)CC2C1=O
+74,19,CN1C(=O)c2cccn2CC1CNC(=O)c1cc2ccccc2s1
+74,20,Cn1c(=O)c(=O)n(CCCN2C(=O)c3ccccc3C2=O)c2ccccc21
+75,0,O=C(Nc1nn[nH]n1)c1ccccc1O
+75,1,O=C(Nc1nn[nH]n1)c1ccccc1O
+75,2,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,3,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,4,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,5,O=C(Nc1nn[nH]n1)c1ccccc1[N+](=O)[O-]
+75,6,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,7,O=C(Nc1c(Cl)cccc1Cl)NC1CCCCCCC1
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
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+76,2,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
+76,3,OC(CC1SCCCS1)C(c1ccccc1)c1ccccc1
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+76,5,OC(C=CC1(Cc2ccccc2)SCCCS1)Cc1ccccc1
+76,6,Oc1cccc(C(=S)NCCc2ccccc2)c1O
+76,7,O=c1nc(Cc2ccccc2)ss1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1CCN=N1
+76,16,O=C(C=Cc1ccccc1)C1CCN=N1
+76,17,O=C(C=Cc1ccccc1)C1CCN=N1
+76,18,O=C(C=Cc1ccccc1)C1CCN=N1
+76,19,O=C(C=Cc1ccccc1)C1CCN=N1
+76,20,O=C1NC(=O)C(=O)C(Cc2ccccc2)N1
+77,0,OC(COCCC(c1ccccc1)c1ccccc1)CN1CCN(c2ccccc2Cl)CC1
+77,1,OC(COCCC(c1ccccc1)c1ccccc1)CN1CCN(c2c(Cl)cc(Cl)cc2Cl)CC1
+77,2,OC(COCCC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F
+77,3,OC(COCCc1ccccc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
+77,4,O=C(COCc1ccccc1Cl)N1CCN(Cc2cccnc2)CC1
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(CSc2ccccc2)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)c2ccccc2)o1
+77,8,CS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2Cl)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(Br)s1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(Br)s1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc(Br)s1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc(Br)s1
+77,18,O=C(NCCCc1ccccc1)c1cc(Cl)c(Cl)s1
+77,19,O=C(NCCCc1ccccc1)c1cc(Cl)c(Cl)s1
+77,20,O=C(NCCCc1ccccc1)c1cc(Cl)c(Cl)s1
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+78,1,CC(C)(C)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
+78,2,CC(C)(C)C(N)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
+78,3,CC(C)(C)C(N)C(=O)NC1CCCC(c2ccc(F)cc2)C1
+78,4,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,5,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,6,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
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+78,19,CC(C)(C)NC(=O)C1c2ccccc2C(=O)c2ccccc21
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+79,0,OCC(=Cc1ccccc1)Cc1nc(-c2ccccc2)no1
+79,1,OCC(=Cc1ccccc1)CCc1ccccc1
+79,2,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,3,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,4,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,5,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,6,CCOC(=O)c1nnc(-c2ccccc2)nc1-c1ccccc1
+79,7,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,15,CCOC(=O)c1oc(=O)c2ccccc2c1CC
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+81,2,COc1ccccc1NC(Nc1cccc2ccc(C(N)=O)cc12)C(Cl)(Cl)Cl
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+81,4,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,5,COc1ccc2nc(-c3ccc(NC(=O)Nc4ccccc4OC)cc3)nc(N(C)C)c2c1
+81,6,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,14,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(C)=O)C3)cc1
+81,15,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCCC4)n2)CCN(C(=O)C2CC2)C3)cc1
+81,16,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+81,17,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+81,18,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+81,19,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+81,20,COc1ccccc1NC(=O)Nc1ccc(C(=O)Nc2cccc3ccncc23)cc1
+82,0,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,1,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,2,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,3,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,4,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,COc1cccc(-c2csc(C(=O)O)c2)c1
+82,14,COc1cccc(-c2csc(C(=O)O)c2)c1
+82,15,COc1cccc(-c2csc(C(=O)O)c2)c1
+82,16,COc1cccc(-c2csc(C(=O)O)c2)c1
+82,17,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,18,COc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,19,COc1cccc(-c2ccc(C=O)s2)c1
+82,20,COc1cccc(-c2ccc(C=O)s2)c1
+83,0,Cc1nonc1CN(C)CC1(C)CC1
+83,1,Cc1nonc1CN(C)CC1(C)CC1
+83,2,Cc1nonc1CC(O)(C(F)(F)F)C(F)(F)F
+83,3,Cc1nonc1CC(O)(C(F)(F)F)C(F)(F)F
+83,4,Cc1nonc1CC(O)(C(F)(F)F)C(F)(F)F
+83,5,Cc1nonc1CC(=O)NC1CC1
+83,6,Cc1nonc1CC(=O)NC1CC1
+83,7,Cc1nonc1CC(=O)NC1CC1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1Cl
+83,13,CCN(CC)Cc1nccnc1Cl
+83,14,CCN(CC)Cc1nccnc1Cl
+83,15,CCN(CC)CC(=O)N1CCCC(C)(C)C2(CCCC3(CCCCC3)C2)C1
+83,16,CCN(CC)CC(=O)N1CC2(CCCC3(CCCCC3)C2)CCCC1(C)C
+83,17,CCN(CC)CC(=O)N1CCCC(=O)C2(CCCC3(CCCCC3)C2)C1
+83,18,CCN(CC)CC(=O)N1CCCCC(=O)C1
+83,19,CCN(CC)CC(=O)N1CCCCC(=O)C1
+83,20,CCN(CC)CC(=O)N1CCCCC(=O)C1
+84,0,CCN(C)CC(O)c1ccc(Cl)cc1Cl
+84,1,CCN(C)CC(O)c1ccc(Cl)cc1Cl
+84,2,CCN(C)CC(O)c1ccc(Cl)cc1Cl
+84,3,CCN(C)CC(O)c1ccc(Cl)cc1Cl
+84,4,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,5,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,6,CCN(C)Cc1ccc(-c2ccc(Cl)cc2Cl)o1
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+85,0,OC1COC2OC3OC(c4c[nH]c5ccc(Cl)cc45)=NC3C2C1
+85,1,OC1COC2OC3OC(c4c[nH]c5ccc(Cl)cc45)=NC3C2C1
+85,2,OC1COC2OC3OC(c4c[nH]c5ccc(Cl)cc45)=NC3C2C1
+85,3,OC1COC2OC3OC(c4c[nH]c5ccc(Cl)cc45)=NC3C2C1
+85,4,OC1COC2OC3OC(c4c[nH]c5ccc(Cl)cc45)=NC3C2C1
+85,5,OC1COC2OC3(CCN(Cc4ccc(-c5ccccn5)o4)CC3)CC2C1
+85,6,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,13,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,14,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,15,O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(Oc2cccc3cccnc23)CC1
+85,16,COC1CCOC2C1C(=O)N(Cc1ccc(Cl)cc1)C1C(=O)N(C)C(=O)C21
+85,17,COC1CCOC2C1C(=O)N(Cc1ccc(Cl)cc1)CC21CC(=O)N(C2CCCCC2)C1=O
+85,18,COC1c2ccccc2OC2C1C(=O)N(Cc1ccc(Cl)cc1)CC21CC(=O)N(C2CCCCC2)C1=O
+85,19,COc1ccc(C2CC(=O)NC3=C2C(C)(C)Cc2c3cnn2-c2ccc(Cl)cc2)cc1OC
+85,20,COc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(O)cc2)C3)cc1OC
+86,0,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,1,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,2,COc1ccc2c(c1)NC(c1ccc(OC)c(OC)c1)C1CC=CC21
+86,3,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,4,COc1ccccc1Sc1ccc(C(C)C(=O)O)cc1OC
+86,5,COc1ccccc1Sc1ccc(C(C)C(=O)O)c2c1OCOC2
+86,6,COc1ccccc1Sc1ccc(C(C)C(=O)O)c2c1OCOC2
+86,7,COc1ccccc1Sc1ccc(C(C)C(=O)O)c2c1OCOC2
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)C(O)C1C(=O)O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,17,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,18,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,19,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+86,20,COc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)N3CCCC3)cc1)C(=O)CC2
+87,0,OCC(NC(=S)NCCc1ccc(O)cc1)c1ccccc1
+87,1,OCC(NC(=S)NCCc1ccc(O)cc1)c1ccccc1
+87,2,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCC(C)C
+87,3,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCC(C)C
+87,4,COc1cc([N+](=O)[O-])c(OC)c(OC)c1C=NNC(=S)NCC(C)C
+87,5,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,6,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,7,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,13,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,14,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,15,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,16,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,17,COc1ccccc1NC(=O)CC1SC(=N)NC1=O
+87,18,COc1ccccc1NC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1C
+87,19,COc1ccccc1NC(=O)CC1C(=O)NC(=O)NC1=O
+87,20,COc1ccccc1NC(=O)CC1C(=O)NC(=O)NC1=O
+88,0,O=C(CN1CCCC1C(=O)O)Nc1cccc(-c2nc3cc(C4(C(F)(F)F)N=N4)ccc3o2)c1
+88,1,O=C(CN1CCCC1C(=O)O)Nc1cccc(-c2nc3cc(C4(C(F)(F)F)N=N4)ccc3o2)c1
+88,2,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,3,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,4,O=c1cc(CN2CCN(C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)c2ccc(O)c(O)c2o1
+88,5,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(C(F)(F)F)c4)ccc23)CC1
+88,6,O=C(CN1CCCC1C(=O)O)Nc1cccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)o2)c1
+88,7,O=C(CN1CCCC1C(=O)O)Nc1cccc(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,14,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,15,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,16,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,17,O=C(CCN1C(=O)c2cc(Br)cc(Br)c2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+88,18,O=C1c2ccccc2C(=O)N1CCC(=O)N1CC2CON(Cc3ccccc3)C2CC1c1cccc(Br)c1
+88,19,O=C1c2ccccc2C(=O)N1CCC(=O)N1CC2CON(Cc3ccccc3)C2CC1c1cccc(Br)c1
+88,20,O=C1NC(=O)C(CNC(=O)c2cccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2)C1=O
+89,0,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,1,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,2,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,3,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,4,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,5,O=c1[nH]c2ccccc2n1CC(O)C(F)(F)F
+89,6,O=C1NCCN1CC(O)c1ccccc1Cl
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,13,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,14,O=C(Cn1c(=O)[nH]c2ccccc21)c1ccccc1F
+89,15,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,16,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,17,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,18,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,19,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+89,20,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccccc1F
+90,0,COc1ccc(OP2(=S)NC(O)(C(F)(F)F)CCO2)cc1
+90,1,COc1ccc(OP2(=S)NC(O)(C(F)(F)F)CCO2)cc1
+90,2,COc1ccc(OP2(=S)NC(O)(C(F)(F)F)CCO2)cc1
+90,3,COc1ccc(OP2(=S)Nc3ccccc3CO2)cc1
+90,4,COc1ccc(OP2(=S)Nc3ccccc3CO2)cc1
+90,5,COc1ccc(OP2(=S)Nc3ccccc3CO2)cc1
+90,6,COc1ccc(OC(C(=O)O)c2ccc(O)cc2)cc1
+90,7,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,8,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,12,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,13,COc1ccc(S(=O)(=O)N2Cc3ccccc3C2=O)cc1
+90,14,COc1ccc(S(=O)(=O)N2C(=O)Cc3ccccc32)cc1
+90,15,COc1ccc(S(=O)(=O)N2C(=O)Cc3ccccc32)cc1
+90,16,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+90,17,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+90,18,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+90,19,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+90,20,COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
+91,0,O=P(O)(O)C(OC1OC(CO)C(O)C(O)C1O)c1ccc(C(F)(F)P(=O)(O)O)cc1
+91,1,O=P(O)(O)C(OC1OC(CO)C(O)C(O)C1O)c1ccc(C(F)(F)P(=O)(O)O)cc1
+91,2,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,3,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,4,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,5,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,6,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,7,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,8,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)c(F)cc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_3.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..d1fb171bf8b3fe345f18659d61e7eda0403f7f3e
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_3.csv
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+34,20,CN(C)C(=O)c1noc(CN2CCN(CCCC3CCCC3)CC2)n1
+35,0,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nc3cc(NC(=O)C4CC4)ccc3[nH]2)cc1
+35,1,O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCCCC(NC(=O)c3ccc(Cl)cc3)C2=O)cc1
+35,2,O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCCCC(NC(=O)c3ccc(Cl)cc3)C2=O)cc1
+35,3,O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
+35,4,O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
+35,5,O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
+35,6,O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1
+35,7,O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1
+35,8,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)N1CCN(Cc2ccccc2)CC1
+35,9,O=C(Cc1ccccc1Nc1ncnc2ccc(C(F)(F)F)cc12)N1CCN(Cc2ccccc2)CC1
+35,10,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,11,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,12,O=C(Cc1ccccc1N1CCN(CC=Cc2ccccc2)CC1)NCc1ccncc1
+35,13,O=C(CCn1cnc2c(CN3CCCC3)cccc2c1=O)NCc1ccco1
+35,14,O=C(CCn1cnc2c(CN3CCCC3)cccc2c1=O)NCc1ccco1
+35,15,O=C(CCn1cc(CN2CCN(Cc3ccccc3)CC2)nn1)NCc1cccc2ccccc12
+35,16,O=C(CCn1cc(CN2CCN(Cc3ccccc3)CC2)nn1)NCc1cccc2ccccc12
+35,17,O=C(CCn1cc(CN2CCN(Cc3ccccc3)CC2)nn1)NCc1cccc2ccccc12
+35,18,O=C(CCn1cc(CN2CCN(Cc3ccccc3)CC2)nn1)NCc1cccc2ccccc12
+35,19,O=C(CCn1cc(CN2CCCN(Cc3ccccc3)CC2)nn1)NC1CCCCC1
+35,20,O=C(CCn1cc(CN2CCCN(Cc3ccccc3)CC2)nn1)NC1CCCCC1
+36,0,NCc1ccc(Cl)cc1Cl
+36,1,NCc1ccc(Cl)cc1Cl
+36,2,NCc1ccc(Cl)cc1Cl
+36,3,NCc1ccc(Cl)cc1Cl
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+36,6,Cc1ccc(C#N)c(Cl)c1
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+36,8,Cc1ccc(C=Cc2cc(Cl)cc(Cl)c2)c(F)c1
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+36,18,Brc1ccc(C2CO2)cc1
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+37,4,COc1cc2c(cc1C(C)(C)C)C(C)(c1ccc(Cl)cc1)NC(=O)C=N2
+37,5,COc1cc2c(cc1C(C)(C)C)C(C)(c1ccc(Cl)cc1)NC(=O)C=N2
+37,6,COc1cc2c(cc1C(C)(C)C)C(C)(c1ccc(Cl)cc1)NC(=O)C=N2
+37,7,COc1cccc(C(C)(C)C)c1S(=O)(=O)N1CCOc2ccccc21
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+39,1,C=CCNc1ccc(F)c(C(F)(F)F)c1OC
+39,2,C=CCNc1ccc(F)c(C(F)(F)F)c1OC
+39,3,C=CCNc1ccc(OC(C)(C)C)c(F)c1
+39,4,C=CCNc1ccc(OC(C)(C)C)c(F)c1
+39,5,C=CCNc1ccc(OC(C)c2ccc(F)cc2)c(Cl)c1
+39,6,C=CCNc1ccc(OC(C)(C)C)c(F)c1
+39,7,C=CCNc1ccc(OC(C)c2ccc(F)cc2)c(Cl)c1
+39,8,C=CCNc1ccc(OC(C)c2ccc(F)cc2)cc1
+39,9,C=CCNc1ccc(OC(C)c2ccc(F)cc2)cc1
+39,10,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,11,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,12,C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
+39,13,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,14,C=CCN1CCC(CO)(c2ccc(F)cc2)CC1
+39,15,c1ccc(CN(Cc2ccc3c(c2)OCO3)C2CC2)cc1
+39,16,OCCN(Cc1ccccc1)c1ccc2c(c1)OCO2
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+40,9,CCCNC(=O)c1ccc(Sc2ccccc2)c(OC)c1
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+40,12,CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
+40,13,CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
+40,14,CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
+40,15,CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
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+40,17,CCCN=C(S)NN=Cc1cccc2ccccc12
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+41,0,CC(=O)OC1CC2C(C)(CCC3C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)C(C(O)CCCC(C)C)O1
+41,1,CC(=O)OC1CC2C(C)(CCC3C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)C(C(O)CCCC(C)C)O1
+41,2,CC(=O)OC1CC2C(C)(CCC3C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)C(C(O)CCCCC(C)C)O1
+41,3,CC(=O)OC1CC2C(C)(CCC3C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)C(C(O)CCCCC(C)C)O1
+41,4,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,5,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,6,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,7,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,8,CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(C(O)CCCCCC(C)C)OCCC3C12C
+41,9,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,10,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+41,15,Cc1onc(C(=O)O)c1C(=O)NCCCCCCC(=O)O
+41,16,Cc1onc(C(=O)O)c1C(=O)NCCCCCCC(=O)O
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+42,8,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,9,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,12,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,13,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,14,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,15,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,16,O=[N+]([O-])C1CCCN(CCOc2ccccc2)C1
+42,17,O=[N+]([O-])c1ccc(CNc2cccnc2)o1
+42,18,O=[N+]([O-])c1ccc(CNc2cccnc2)o1
+42,19,O=[N+]([O-])c1ccc(CNc2cccnc2)o1
+42,20,O=[N+]([O-])c1ccc(CNc2cccnc2)o1
+43,0,O=C(Nc1ccccc1)c1ccccc1F
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+43,7,O=C(Nc1ccccc1)C1CCCN1
+43,8,O=C(Nc1ccccc1)C1CCCN1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)c1nnc[nH]1
+43,13,O=C(Nc1cncnc1)c1ccccc1
+43,14,O=C(Nc1cncnc1)c1ccccc1
+43,15,O=C(Nc1cncnc1)c1ccccc1
+43,16,O=C(Nc1cncnc1)c1ccccc1
+43,17,O=C(NCc1nnc[nH]1)Oc1ccccc1
+43,18,O=C(NCc1nnc[nH]1)Oc1ccccc1
+43,19,O=C(NCc1nnc[nH]1)OC1CCCCC1
+43,20,O=C(Nc1nnc[nH]1)C1CCCCC1
+44,0,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,1,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,2,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,3,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,4,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
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+51,16,CC(=O)NCC(COC(C)C)NC(=N)N
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+51,20,CC(=O)NCC(COC(C)C)NC1CCCCC1
+52,0,CCCCCCCCc1cc2c(cc1F)C(=O)c1c(c(C)nn1-c1ccc(C)cc1C)C2=O
+52,1,CCCCCCCCc1cc2c(cc1F)C(=O)c1c(c(C)nn1-c1ccc(C)cc1)C2=O
+52,2,CCCCCCCCc1cc2c(cc1F)C(=O)c1c(c(C)nn1-c1ccc(C)cc1)C2=O
+52,3,CCCCCCCCc1cc2c(cc1F)C(=O)c1c(c(C)nn1-c1ccccc1C)C2=O
+52,4,CCCCCCCCc1cc2c(cc1NC(=O)c1ccc(F)cc1F)-c1ccccc1C2=O
+52,5,CCCCCCCCCC(=O)Nc1cc2c(cc1F)n(C)c(=O)c(=O)n2C
+52,6,COc1cc(CCC(=O)Nc2cc3c(cc2C)NC(=O)CO3)ccc1OCc1c(F)cccc1Cl
+52,7,COc1cc(CCC(=O)Nc2cc3c(cc2C)NC(=O)CO3)ccc1OCc1c(F)cccc1Cl
+52,8,COc1cc(CCC(=O)Nc2cc3c(cc2C)NC(=O)CO3)ccc1OCc1ccccc1
+52,9,COc1cc(CCC(=O)Nc2cc3c(cc2C)NC(=O)CO3)ccc1OCc1ccccc1
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
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+52,15,COc1ccc(CCC(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)cc1
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+52,19,COc1ccc(CCC(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)cc1
+52,20,COc1ccc(CCC(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3)cc1
+53,0,CN(C)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1F
+53,1,CN(C)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1F
+53,2,CN(C)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1F
+53,3,CN(C)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1F
+53,4,CN(C)c1cccc(NC(=O)c2cnc(O)c(Cl)c2)c1
+53,5,CN(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1F
+53,6,CN(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1F
+53,7,CN(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1F
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+53,13,CN(C(=O)COC(=O)c1ccnc(F)c1)c1ccccc1
+53,14,CN(C(=O)COC(=O)c1ccnc(F)c1)C1CCCCC1
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+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,12,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,13,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,14,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,15,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,16,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,17,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,18,CCCCC(=O)NC(CCc1ccccc1)C(=O)O
+65,19,CCCCC(=O)NC(CCc1ccccc1)C(=O)O
+65,20,CCCCC(=O)NC(CCc1ccccc1)C(=O)O
+66,0,CCNCC(c1ccccc1Cl)N1CCc2cc(Nc3c(C)cnc4nc(C)nn34)ccc21
+66,1,CCNc1nccc(N2CC(CNC(=O)c3cccc(Cl)c3F)C(c3ccccc3Cl)C2)n1
+66,2,CCNc1nccc(N2CC(CNC(=O)c3cccc(Cl)c3F)C(c3ccccc3Cl)C2)n1
+66,3,CCOc1ccc(Nc2nc(C(C)(C)C)nc3cc(Nc4ncnc(Cl)n4)c(C#N)cc23)cc1
+66,4,CCOc1ccc(Nc2nc(C(C)(C)C)nc3cc(Nc4ncnc(Cl)n4)c(C#N)cc23)cc1
+66,5,CCOc1ccc(Nc2nc(C(C)(C)C)nc3cc(Nc4ncnc(Nc5c(Cl)cc(Cl)cc5Cl)n4)ccc23)cc1
+66,6,CCOc1ccc(Nc2nc(C(C)NC(=O)C=Cc3c(Cl)cccc3Cl)nc3ccccc23)cc1CN1CCOCC1
+66,7,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4N(C)C)o3)nc3cc4c(cc23)OCO4)cc1
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(C(=O)N(C)C)cc23)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,12,CCOc1ccc(N2CCC(CNC(=O)c3nnc4ccc(C)c(C)c4n3)C2)cc1
+66,13,CCOc1ccc(N2CCC(CNC(=O)c3nnc4cccc(C)c4n3)C2)cc1
+66,14,CCOc1ccc2nc(NCc3nc(-c4cccc5ccccc45)oc3C)sc2c1
+66,15,CCOc1ccc2nc(NCc3coc(-c4cccc5nonc45)n3)sc2c1
+66,16,CCOc1ccc2nc(NCc3cn(CC(=O)Nc4cc(C)on4)nn3)sc2c1
+66,17,c1ccc(CN(Cc2cn(CCN3CCCC3)nn2)C2CCCc3cccnc32)cc1
+66,18,c1ccc(Cn2cc(CN(CCN3CCCC3)Cc3nccs3)nn2)cc1
+66,19,c1ccc(Cn2cc(CN(CCN3CCCC3)Cc3nccs3)nn2)cc1
+66,20,c1ccc(Oc2cc(NCCCNc3nnc4c(n3)[nH]c3ccccc34)ncn2)cc1
+67,0,COCCCNC(=S)NCC1CCCO1
+67,1,COCCCNC(=S)NCC1CCCO1
+67,2,COCCCNC(=S)NCC1CCCO1
+67,3,COCCCNC(=S)NCC1CCCO1
+67,4,COCC(C)NCC(O)COc1ccccc1
+67,5,COCC(C)NCC(O)COc1ccccc1
+67,6,COCC(C)NCC(O)COc1ccccc1
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NCC1CCOC1
+67,12,COC(=O)CCNC(N)=NCC1CCOC1
+67,13,COC(=O)CCNC(N)=NCC1CCOC1
+67,14,COC(=O)CCNC(N)=NCC1CCOC1
+67,15,COC(=O)CCNC(N)=NCC1CCOC1
+67,16,COC(=O)CCNC(NCCO)C1CCCCC1
+67,17,COC(=O)CCNC(NCCO)C1CCCCC1
+67,18,COC(=O)CCNC(NCCO)C1CCCCC1
+67,19,COC(=O)COCCNCC(O)COc1ccccc1
+67,20,COC(=O)COCCNCC(O)COC1CCCCC1
+68,0,CCC(CC)Cn1c(Nc2cccc(Cl)c2Cl)nc2cc(C(=O)NCCc3ccc(Cl)cc3Cl)ccc21
+68,1,CCC(CC)Cn1c(Nc2cccc(Cl)c2Cl)nc2cc(C(=O)NCCc3ccc(Cl)cc3Cl)ccc21
+68,2,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1cccc(Cl)c1)n2CCCN1CCC(O)CC1
+68,3,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1cccc(Cl)c1)n2CCCN1CCC(O)CC1
+68,4,CCC(CC)C(=O)Nc1ccc2c(c1)nc(-c1cccc(Cl)c1)n2CCCN1CCC(O)CC1
+68,5,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(O)CC1)n2Cc1cccc(Cl)c1F
+68,6,CCC(CC)C(=O)Nc1ccc2c(c1)nc(CCN1CCC(O)CC1)n2Cc1cccc(Cl)c1F
+68,7,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CC2)n1
+68,8,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,9,CCC(CC)C(=O)Nc1cccc(N2CCN(Cc3ccc(OCCCN(C)C)cc3)CC2)n1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,12,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,13,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,14,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,15,CCC(CC)C(=O)N1CCCC(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)C1
+68,16,CCC(CC)C(=O)N1CCC(N2CCN(CCCOc3cccc(-c4nc5ccccc5o4)c3)CC2)CC1
+68,17,CCC(CC)C(=O)N1CCC(N2CCN(CCCOc3cccc(-c4nc5ccccc5o4)c3)CC2)CC1
+68,18,CCC(Cc1cn(CCN2CCN(CCO)CC2)c2ccccc12)C(=O)NCCC(=O)O
+68,19,CCC(Cc1cn(CCN2CCN(CCOC(=O)C=Cc3ccc(O)c(OC)c3)CC2)c2ccccc12)C(=O)O
+68,20,Cc1nc(CCNC(=O)C2CCCN(CCOc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)cs1
+69,0,CN(C)CCNc1ccc(Cl)cc1NC(=O)c1nc2cc(Cl)ccc2s1
+69,1,CN(C)CCNc1ccc(Cl)cc1NC(=O)c1nc2cc(Cl)ccc2s1
+69,2,CN(C)CCNc1nc2c(cc(Cl)c3c2[nH]c(=O)n3Cc2ccc(Cl)cc2)s1
+69,3,CN(C)CCNc1nc2c(cc(Cl)c3c2[nH]c(=O)n3Cc2ccc(Cl)cc2)s1
+69,4,CN(C)CCNc1nc2c(cc(Cl)c3c2[nH]c(=O)n3Cc2ccc(Cl)cc2)s1
+69,5,CN(C)CCNc1nc2ccc(-n3nc(-c4ccc(C(F)(F)F)cc4)oc3=O)cc2s1
+69,6,CC(C)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1
+69,7,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,8,CC(C)Nc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2s1
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)c1=O
+69,12,CC(C)Nc1c(NCCNC(=O)c2ccc3[nH]ncc3c2)c(=O)c1=O
+69,13,CC(C)Nc1c(NCCNC(=O)c2ccc3ncsc3c2)c(=O)c1=O
+69,14,CC(C)Nc1c(NCCNC(=O)c2nc3ccccc3s2)c(=O)c1=O
+69,15,CC(C)Nc1c(NCCNC(=O)c2nc3ccccc3s2)c(=O)c1=O
+69,16,CC(C)Nc1c(NCCNC(=O)c2nc3ccccc3s2)c(=O)c1=O
+69,17,CC(C)Nc1c(NCCNC(=O)CN2CCCC2=O)c(=O)c1=O
+69,18,CC(Nc1c(NCCNC(=O)C=Cc2ccccc2)c(=O)c1=O)c1ccccc1
+69,19,CC(Nc1c(NCCCNC(=O)c2nccs2)c(=O)c1=O)c1ccccc1
+69,20,COc1ccc(NC(=O)Cn2nc(CN3CCCC3=O)oc2=O)c(OC)c1Br
+70,0,O=C(Nc1ccc(F)cc1)Nc1ccc(O)c(F)c1
+70,1,O=C(Nc1cccc2ccccc12)C(O)c1ccc(F)cc1
+70,2,O=C(Nc1cccc2ccccc12)C(O)c1ccc(F)cc1
+70,3,O=C(Nc1cccc2ccccc12)C(O)c1ccc(F)cc1
+70,4,O=C(Nc1cccc2ccccc12)C(O)(O)C(F)(F)F
+70,5,O=C(Nc1cccc2ccccc12)C(O)(O)C(F)(F)F
+70,6,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1ccccc1NC(=S)NC1CCOCC1
+70,12,COc1ccccc1NC(=S)NC1CCOCC1
+70,13,COc1ccccc1NC(=S)NC1CCOCC1
+70,14,COc1ccccc1NC(=N)Nc1cccc2ccccc12
+70,15,COc1ccccc1NC(=N)Nc1cccc2ccccc12
+70,16,COc1ccccc1NC(=N)Nc1cccc2ccccc12
+70,17,COc1ccccc1NC(=NO)c1cnccn1
+70,18,COc1ccccc1NC(COc1ccccc1)=NO
+70,19,COc1ccccc1NC(COc1cccc2ccccc12)=NO
+70,20,COc1ccccc1NC(COc1cccc2ccccc12)=NO
+71,0,Cn1cnc2ccc(-c3ccc(Cl)cc3)cc2c1=O
+71,1,Cn1cnc2ccc(-c3ccc(Cl)cc3)cc2c1=O
+71,2,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,3,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,4,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,5,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(Cl)cc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,15,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,16,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,17,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,18,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,19,Cn1nc(-c2ccccc2)c2ccccc2c1=O
+71,20,CN1N=C(c2ccccc2)CCC1=O
+72,0,O=C(Nc1ccccc1Cl)c1ccccc1Cl
+72,1,O=C(Nc1ccccc1Cl)c1ccccc1Cl
+72,2,O=C(Nc1ccccc1Cl)c1ccccc1Cl
+72,3,O=C(Nc1ccccc1Cl)c1ccco1
+72,4,O=C(Nc1ccccc1Cl)c1ccco1
+72,5,O=C(O)c1ccccc1Cl
+72,6,O=C(O)c1ccccc1Cl
+72,7,O=C(O)c1ccccc1Cl
+72,8,O=C(O)c1ccccc1Cl
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(OC1CSSC1)c1ccco1
+72,15,O=C(OC1CSSC1)c1ccco1
+72,16,O=C(OC1CSSC1)c1ccco1
+72,17,O=C(OC1CSSC1)c1ccco1
+72,18,O=C(OC1CSSC1)C1CCCCC1
+72,19,O=C(OC1CSSC1)C1CCCCC1
+72,20,O=C(OC1CSSC1)C1CCCCC1
+73,0,CCN(CC)CC(N)C(C)(C(F)(F)F)C(F)(F)F
+73,1,CCN(CC)CC(N)C(C)C(F)(F)F
+73,2,CCN(CC)CC(N)C(C)C(F)(F)F
+73,3,CCN(CC)CC(N)C(=O)Nc1ccc(F)cn1
+73,4,CCN(CC)CC(N)C(=O)Nc1ccc(F)cn1
+73,5,CCN(CC)CC(O)CNC(C)(C)C
+73,6,CCN(CC)CC(O)CNC(C)(C)C
+73,7,CC(C)(NCC(O)C(F)(F)F)C(N)=O
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(CNC(=O)NCC(F)(F)F)C1Cc2c[nH]nc2C1
+73,12,CCC(NCC(N)C(=O)O)C(=O)O
+73,13,CCC(NCC(N)CO)C(=O)O
+73,14,CCC(NCC(O)COc1cccnc1)C(N)=O
+73,15,CCC(NCC(O)COc1cccnc1)C(N)=O
+73,16,Cc1nonc1NCC(O)CN1CCCCC1
+73,17,Cc1nonc1NCC(O)CN1CCCCC1
+73,18,Cc1nonc1NCC(O)CN1CCCCC1
+73,19,Cc1nonc1OCCNC(=O)C(N)C1CCCCC1
+73,20,Cc1nonc1OCCNC(=O)C(N)C1CCCCC1
+74,0,CN1C(=O)CN(Cc2cc(Cl)cc(Cl)c2)CC1(C)CNC(=O)c1ccc2ccccc2c1
+74,1,CN1CCN(Cc2cc(Cl)ccc2-c2cccc(NC(=O)c3ccccc3)c2)CC1
+74,2,CN1CCN(CCc2cccc(Cl)c2)C(=O)C1CNS(=O)(=O)c1ccc2ccccc2c1
+74,3,CN1CCN(CCc2cccc(Cl)c2)C(=O)C1CNS(=O)(=O)c1ccc2ccccc2c1
+74,4,CN1CCN(CCc2cccc(Cl)c2)C(=O)C1CNS(=O)(=O)c1ccc2ccccc2c1
+74,5,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C(=O)C1c1c[nH]c2ccccc12
+74,6,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C(=O)C1c1c[nH]c2ccccc12
+74,7,CN1CCN(CCC(=O)Nc2ccc3ccccc3c2)C(=O)C1c1c[nH]c2ccccc12
+74,8,CN1CCN(CCC(=O)Nc2ccc3cccnc3c2)C(=O)C1Cc1ccccc1
+74,9,CN1CC2(CCN(C(=O)c3cccs3)C2)N(CCC(=O)Nc2ccc3cccnc3c2)CC1=O
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)CC1
+74,14,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)CC1
+74,15,CN1CCN(C(=O)Cc2coc3cc(N4CCCC4)ccc23)CC1
+74,16,CN1CCN(C(=O)Cc2coc3cc(N4CCCC4)ccc23)CC1
+74,17,CN1CCN(C(=O)Cc2coc3cc(N4CCCC4)ccc23)CC1
+74,18,CN1CCN(C(=O)Cc2coc3cc(N4CCCC4)ccc23)CC1
+74,19,CN1CCN(C(=O)CCn2c3c(c4ccccc42)CCCNC3)CC1
+74,20,CN1CCN(C(=O)CCn2c3c(c4ccccc42)CCCNC3)CC1
+75,0,O=C(Nc1ccccc1F)Nc1cc2c(cc1F)OCCO2
+75,1,CNC(=O)Nc1ccc2c(Cl)csc2c1F
+75,2,CNC(=O)Nc1ccc2nccnc2c1F
+75,3,CNC(=O)Nc1ccc2nccnc2c1F
+75,4,CNC(=O)Nc1ccc2nccnc2c1F
+75,5,CNC(=O)Nc1ccc2c(c1F)OCC2
+75,6,CNC(=O)Nc1ccc2c(c1F)OCC2
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)NC1CCS(=O)(=O)C1
+75,13,CNC(=O)NC1CCS(=O)(=O)C1
+75,14,CNC(=O)NC1CCCCCCC1
+75,15,CNC(=O)NC1CCCCCCC1
+75,16,CNC(=O)NC1CCCCCCC1
+75,17,CNC(=O)OC1CSSC1
+75,18,CNC(=O)OC1CSSC1
+75,19,CNC(=O)OC1CSSC1
+75,20,CNC(=O)OC1CSSC1
+76,0,O=C(C=Cc1ccccc1)c1ccccc1C(F)(F)F
+76,1,O=C(C=Cc1ccccc1)c1ccccc1C(F)(F)F
+76,2,O=C(C=Cc1ccccc1)c1ccccc1C(F)(F)F
+76,3,O=C(C=Cc1ccccc1)c1ccccc1C(F)(F)F
+76,4,O=C(C=Cc1ccccc1)C1SCCCS1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C(C=Cc1ccccc1)C1SCCCS1
+76,16,O=C(C=Cc1ccccc1)C1SCCCS1
+76,17,C[n+]1cc(CCc2ccccc2)on1
+76,18,C[n+]1cc(CCc2ccccc2)on1
+76,19,C[N+]1(CCCCn2ccnn2)CCCCC1
+76,20,C[N+]1(CCCCn2ccnn2)CCCCC1
+77,0,O=C(NCCc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O
+77,1,O=C(NCCc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O
+77,2,O=C(NCCc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O
+77,3,O=C(NCCc1ccccc1Cl)c1cc(Cl)ccc1O
+77,4,O=C(NCCc1ccccc1Cl)c1nc(Br)n2ccsc12
+77,5,O=C(NCCc1ccccc1Cl)c1ccc(-c2cc(Cl)ccc2Cl)o1
+77,6,O=C(NCCc1ccccc1Cl)c1ccc(-c2cc(Cl)ccc2Cl)o1
+77,7,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2Cl)o1
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2Cl)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,13,O=C(NCCCCOc1ccccc1Cl)c1cccs1
+77,14,O=C(NCCCCOc1ccccc1)c1cccnc1Cl
+77,15,O=C(NCCCCOc1ccccc1)c1cccnc1
+77,16,O=C(NCCCSc1nnc(-c2ccco2)[nH]1)c1ccco1
+77,17,O=C(NCCCSc1nnc(-c2ccco2)[nH]1)c1ccco1
+77,18,O=C(NCCCSc1nnc(-c2ccco2)[nH]1)c1ccco1
+77,19,O=C(NCCCSc1nnc(-c2ccco2)[nH]1)c1ccco1
+77,20,O=C(NCCCSc1nnc(-c2ccco2)[nH]1)c1ccco1
+78,0,CC(C)(C)NC(=O)c1ccc(F)c(F)c1Nc1ccc(Cl)c(F)c1
+78,1,CC(C)(C)NC(=O)c1ccc(F)c(F)c1Nc1ccc(Cl)c(F)c1
+78,2,CC(C)(C)NC(=O)c1ccc(F)cc1Oc1ccc(Cl)cc1
+78,3,CC(C)(C)NC(=O)c1ccc(F)cc1Oc1ccc(Cl)cc1
+78,4,CC(C)(C)NC(=O)c1ccc(F)cc1OCc1ccc(Cl)cc1
+78,5,CC(C)(C)NC(=O)c1ccc(F)c(OCc2ccc(Cl)cc2)c1
+78,6,CC(C)(C)NC(=O)c1ccc(O)c(-c2ccc(F)c(F)c2)c1
+78,7,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,8,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,14,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,15,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,16,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,17,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,18,CC(C)(C)NC(=O)C1CCCC(OCc2ccccc2)C1
+78,19,CC(C)(C)NC(=O)C1CCCC(OCc2ccccc2)C1
+78,20,CC1=NN(CC(=O)OCC(C)C)C(=O)C(=O)C1=O
+79,0,CCOC(=O)C1=C(C)Oc2nccc(C)c2C1c1ccccc1
+79,1,CCOC(=O)C1=C(C)Oc2ncccc2C1c1ccccc1
+79,2,CCOC(=O)C1=C(C)Oc2ncccc2C1c1ccccc1
+79,3,CCOC(=O)C1=C(C)Oc2ncccc2C1c1ccccc1
+79,4,CCOC(=O)C1=C(C)Oc2ncccc2C1c1ccccc1
+79,5,CCOC(=O)C1=C(C)Oc2ncccc2C1c1ccccc1
+79,6,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)C(C#N)C(=N)O1
+79,7,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)C(C#N)C(=N)O1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(C2CCCCC2)c2ccccc2C(c2ccccc2)O1
+79,14,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,15,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,16,CC#CC(=O)NCCc1cscn1
+79,17,CC#CC(=O)NCCc1cscn1
+79,18,CC#CC(=O)NCCc1cscn1
+79,19,CC#CC(=O)NCCc1cscn1
+79,20,CC#CC(=O)NCCc1cscn1
+80,0,COc1ccc(O)c(C(=O)C=Cc2ccccc2[N+](=O)[O-])c1
+80,1,COc1ccc(O)c(C(=O)C=Cc2ccccc2[N+](=O)[O-])c1
+80,2,COc1ccc(O)c(C(=O)C=Cc2ccccc2N2CCOCC2)c1
+80,3,COc1ccc(OC)c(CC(=O)Nc2nnc(C(F)(F)F)s2)c1
+80,4,COc1ccc(OC)c(C=CC(=O)c2ccccc2N)c1
+80,5,COc1ccc(OC)c(C=CC(=O)c2ccccc2N)c1
+80,6,COc1ccc(OC)c(C=CC(=O)c2ccccc2NC(C)=O)c1
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OCC(=O)Nc2nnc(CC(C)C)s2)cc1
+80,15,COc1ccc(OCC(=O)Nc2nnc(CC(=O)O)s2)cc1
+80,16,COc1ccc(OCC(=O)NCCCN2CCCC2)cc1
+80,17,COc1ccc(S(=O)(=O)NCCC(=O)Nc2nccs2)cc1
+80,18,COc1ccc(S(=O)(=O)NCCC(=O)Nc2nccs2)cc1
+80,19,COc1ccc(S(=O)(=O)NCCC(=O)Nc2nccs2)cc1
+80,20,COc1ccc(S(=O)(=O)NCCC(=O)Nc2nccs2)cc1
+81,0,COCCNC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3C)c2c1
+81,1,COCCNC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3C)c2c1
+81,2,COCCNC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3C)c2c1
+81,3,COCCNC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3C)c2c1
+81,4,COCCNC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
+81,5,COCCNC(=O)N1CCc2cc(-c3nc(N(C)C)c4ccccc4n3)ccc21
+81,6,COCCNC(=O)N1CCc2cc(-c3nc(N(C)C)c4ccccc4n3)ccc21
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(N(C)C)cc3)nc(Nc3ccccc3)nc12
+81,12,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,13,COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,14,COc1cccc(NC(=O)Nc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)c3ccccc23)c1
+81,15,COc1cccc(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C(C)C)c1
+81,16,COc1cccc(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C(C)C)c1
+81,17,COc1cccc(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C(C)C)c1
+81,18,COc1cccc(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCCCC2)c1
+81,19,COc1cccc(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(Cc2ccccc2)C(O)c2ccccc2)c1
+81,20,COc1cccc(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(Cc2ccccc2)C(O)c2ccccc2)c1
+82,0,COc1cccc(-c2ccc(-n3ccnc3)c(C)c2)c1
+82,1,COc1cccc(-c2ccc(-n3ccnc3)c(C)c2)c1
+82,2,COc1cccc(-c2ccc(-n3ccnc3)cc2)c1
+82,3,COc1cccc(-c2ccc(-n3ccnc3)cc2)c1
+82,4,COc1cccc(-c2ccc(-n3ccnc3)cc2)c1
+82,5,COc1cccc(-c2ccc(NC(C)=O)cc2)c1
+82,6,COc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,7,COc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,13,c1ccc(-c2csc(NCc3cccs3)n2)cc1
+82,14,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,15,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,16,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,17,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,18,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,19,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+82,20,c1ccc(-c2cc(Cn3ccnc3)no2)cc1
+83,0,CCN(CC)CC(C)Nc1ncccc1F
+83,1,CCN(CC)Cc1nc2ccc3c(c2nc1Cl)OCO3
+83,2,CCN(CC)Cc1nc2ccc3c(c2nc1Cl)OCO3
+83,3,CCN(CC)Cc1nc2ccc3c(c2nc1Cl)OCO3
+83,4,CCN(CC)Cc1nc2ccc3c(c2nc1Cl)OCO3
+83,5,CCN(CC)Cc1nc2ccc3c(c2nc1Cl)OCO3
+83,6,CCN(CC)Cc1nccnc1Cl
+83,7,CCN(CC)Cc1nccnc1Cl
+83,8,CCN(CC)Cc1nccnc1Cl
+83,9,CCN(CC)Cc1nccnc1Cl
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,Cc1nonc1CC(=O)NC1CC1
+83,12,Cc1nonc1CC(=O)NC1CC1
+83,13,Cc1nonc1CC(=O)NC1CC1
+83,14,Cc1nonc1CC(=O)NC1CC1
+83,15,Cc1nonc1CC(=O)NC1CC1
+83,16,Cc1nonc1CC(=O)NC1CC1
+83,17,Cc1nonc1CC(=O)NC1CC1
+83,18,Cc1nonc1CC(=O)NC1CC1
+83,19,Cc1nonc1CC(=O)NC1CC1
+83,20,Cc1nonc1CC(=O)NC1CCCCC1
+84,0,CCNC(=O)Oc1cc(C)c(Cl)cc1-c1ccc(Cl)c(Cl)c1
+84,1,CCNC(=O)Oc1cc(C)c(Cl)cc1-c1ccc(Cl)c(Cl)c1
+84,2,CCNC(=O)Oc1cc(C)c(Cl)cc1-c1ccc(Cl)c(Cl)c1
+84,3,CCNC(=O)Oc1cc(C)c(Cl)cc1-c1ccc(Cl)c(Cl)c1
+84,4,CCNC(=O)Oc1cc(C)c(Cl)cc1Cc1ccc(Cl)cc1
+84,5,CCNC(=O)Oc1cc(C)c(Cl)cc1CC
+84,6,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)c(Cl)c2)cc1C
+84,7,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)c(Cl)c2)cc1C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
+84,15,CCS(=O)(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
+84,16,CCS(=O)(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
+84,17,CCS(=O)(=O)NCc1ccc(-c2ccc(Cl)cc2)o1
+84,18,CCS(=O)(=O)NCc1ccc(-c2ccccc2)o1
+84,19,CCS(=O)(=O)NCc1ccc(-c2ccccc2)o1
+84,20,CCS(=O)(=O)NCc1ccc(-c2ccccc2)o1
+85,0,O=C(O)c1cc2cc(Cl)cc(Cl)c2[nH]1
+85,1,O=C(O)c1cc2cc(Cl)cc(Cl)c2[nH]1
+85,2,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)n1c2ccccc2c2ccc(Cl)cc21
+85,3,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)n1c2ccccc2c2ccc(Cl)cc21
+85,4,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)n1c2ccccc2c2ccccc21
+85,5,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)n1c2ccccc2c2ccccc21
+85,6,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCc2ccccc21
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1COc1ccccc1
+85,12,O=C(c1c(O)[nH]c2ccc(Br)cc2c1=O)c1c[nH]c2ccccc12
+85,13,O=C(c1c(O)[nH]c2ccc(Br)cc2c1=O)c1c[nH]c2ccccc12
+85,14,O=C(c1c(O)[nH]c2ccc(Br)cc2c1=O)c1c[nH]c2ccccc12
+85,15,O=C(c1cn(NC2CCCCC2)c(=O)c2ccc(Cl)cc12)N1CCCC1
+85,16,O=C(c1cn(NC2CCCCC2)c(=O)c2ccc(Cl)cc12)N1CCCC1
+85,17,O=C(c1cn(NC2CCCCC2)c(=O)c2ccccc12)N1CC2CCCC1C2
+85,18,O=C(c1cn(NC2CCCCC2)c(=O)c2ccccc12)N1CC2CCCC1C2
+85,19,O=C(c1cn(NC2CCCCC2)c(=O)c2ccccc12)N1CC2CCCC1C2
+85,20,O=C1COCCC12CCCN(Cc1ccc(Br)o1)C2
+86,0,COc1ccccc1S(=O)(=O)c1ccc(C)c(-c2ccc(F)c(F)c2)c1
+86,1,COc1ccccc1S(=O)(=O)c1ccc(C)c(-c2ccc(F)c(F)c2)c1
+86,2,COc1ccccc1S(=O)(=O)c1ccc(C)c(-c2ccc(F)cc2)c1C
+86,3,COc1ccccc1S(=O)(=O)N1CC(C)c2cc(C)c(C)cc21
+86,4,COc1ccccc1S(=O)(=O)N1CC(C)c2cc(C)c(C)cc21
+86,5,COc1ccccc1S(=O)(=O)N1CC(C)c2cc(C)c(C)cc21
+86,6,COc1ccccc1S(=O)(=O)N1CC(C)c2cc(C)ccc21
+86,7,COc1ccccc1S(=O)(=O)N1CC(C)c2cc(C)ccc21
+86,8,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,9,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1c2ccccc2CC1C(=O)O
+86,14,COc1ccc(C(=O)C2c3ccccc3CCN2S(=O)(=O)c2ccccc2OC)cc1
+86,15,CC1NC(C(=O)OCc2ccc([N+](=O)[O-])cc2)Cc2ccccc21
+86,16,Cc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)s1
+86,17,Cc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)s1
+86,18,Cc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)s1
+86,19,Cc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)s1
+86,20,Cc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)s1
+87,0,COc1nc(NCc2ccc(C)cc2)nc(-c2cccc([N+](=O)[O-])c2O)n1
+87,1,COc1c(C=NNC(=S)Nc2ccc(C)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,2,COc1c(C=NNC(=S)Nc2ccc(C)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,3,COc1c(C=NNC(=S)Nc2ccc(C)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,4,COc1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)cc1N(C)S(C)(=O)=O
+87,5,COc1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)cc1N(C)S(C)(=O)=O
+87,6,COc1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)cc1N(C)S(C)(=O)=O
+87,7,COc1c(NC(=O)CC[N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
+87,8,COc1c(NC(=O)CC[N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,13,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,14,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,15,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,16,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)NC1=O
+87,17,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)NC1=O
+87,18,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)NC1=O
+87,19,COc1cccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)c1
+87,20,COc1cccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)c1
+88,0,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(Cl)c1C(=O)c1ccccc1C(F)(F)F
+88,1,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(Cl)c1C(=O)c1ccccc1C(F)(F)F
+88,2,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(Cl)c1C(=O)c1ccccc1C(F)(F)F
+88,3,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(F)(F)F)c1COc1ccc(Cl)cc1Cl
+88,4,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(F)(F)F)c1COc1ccc(Cl)cc1
+88,5,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSCc2cccc(C(F)(F)F)c2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSCc2cccc(C(F)(F)F)c2)C1
+88,14,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(=O)N(C2CCC(OCCN3CCCC3)CC2)C1
+88,15,O=C(NCC1Cc2ccccc2O1)C1CC(=O)N(C(=O)c2ccc(-c3cccc(Cl)c3)[nH]2)C1
+88,16,O=C(NCC1Cc2ccccc2O1)C1CC(=O)N(C(=O)c2ccc(-c3cccc(Cl)c3)[nH]2)C1
+88,17,O=C(NCC1Cc2ccccc2O1)C1CC(=O)N(C(=O)c2ccc(-c3ccccc3)n2Cc2ccccc2)C1
+88,18,O=C1CC(C(=O)NCC2OC(n3cnc4c(NCc5ccccc5)ncnc43)C(O)C2O)CN1
+88,19,O=C(NCC1CCN(Cc2cc3ccccc3o2)CC1)c1cc2ccc(O)cc2oc1=O
+88,20,O=C(NCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O)c1cc2ccccc2oc1=O
+89,0,O=C(Nc1cc(F)c(F)cc1F)Nc1cc(C(F)(F)F)ccc1Cl
+89,1,O=C(Nc1cc(F)c(F)cc1F)Nc1cc(C(F)(F)F)ccc1Cl
+89,2,O=C(Nc1cc(F)c(F)cc1F)Nc1cc(C(F)(F)F)ccc1Cl
+89,3,O=C1CNC(=S)N1c1cccc(C(F)(F)F)c1
+89,4,O=C1CNC(=S)N1c1cccc(C(F)(F)F)c1
+89,5,O=C1CNC(=S)N1c1cccc(C(F)(F)F)c1
+89,6,O=C1CNC(=S)N1Cc1cccc(F)c1
+89,7,O=C1CNC(=S)N1Cc1cccc(F)c1
+89,8,O=C1CNC(=S)N1Cc1ccccc1F
+89,9,O=C1CNC(=S)N1Cc1ccccc1F
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1ccccc1Cl
+89,12,O=C1NCCN1CC(O)c1ccccc1Cl
+89,13,O=C1NCCN1CC(O)c1ccccc1
+89,14,O=C1NCCN1CC(O)c1ccccc1
+89,15,O=C1NCCN1CC(O)c1ccccc1
+89,16,O=C1NCCN1CC(O)c1ccccc1
+89,17,O=C1NCCN1CC(O)COc1ccccc1
+89,18,O=C1NCCN1CC(O)COc1ccccc1
+89,19,O=C1NCCN1CC(O)COc1ccccc1
+89,20,O=C1NCCN1CC(O)COc1ccccc1
+90,0,COc1cc2c(c(OC)c1)CC(C)(C)C=C2
+90,1,COc1ccc2c(c1O)-c1c(OC)ccc(OC)c1C1(CCC(C)(C)CC1)C21C=CC2(CC1)NCc1ccccc12
+90,2,COc1ccc(OC)c2c1-c1c(ccc(O)c1OC)C1(C=CC3(CC1)NCc1ccccc13)C21CCC2(CC1)NCc1ccccc12
+90,3,COc1ccc2c(c1OC)-c1c(OC)ccc(OC)c1C(=O)C21CCCc2cc(O)ccc21
+90,4,COc1cc2c(c(OC)c1OC)C1(CCCc3cc(O)ccc31)C(=O)c1c(OC)ccc(OC)c1-2
+90,5,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
+90,6,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,7,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,8,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,9,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,12,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,13,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,14,COc1ccc(OC2(C(=O)O)Cc3ccccc3C2)cc1
+90,15,COc1ccc(OC2(C(=O)O)CCNC2=O)cc1
+90,16,COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CCOCC2)cc1
+90,17,COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CCOCC2)cc1
+90,18,COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CCOCC2)cc1
+90,19,COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CCOCC2)cc1
+90,20,COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CCOCC2)cc1
+91,0,O=P(O)(O)C(F)(F)c1ccc(-c2ccc(F)cc2OC(F)(F)F)c(C(F)(F)F)c1
+91,1,O=P(O)(O)C(F)(F)c1ccc(-c2ccc(F)cc2OCC(O)COc2ccc(F)cc2F)cc1
+91,2,O=P(O)(O)C(F)(F)c1ccc(-c2c(Oc3ccc(F)c(F)c3)ccc3ccc(O)c(O)c23)cc1
+91,3,O=P(O)(O)C(F)(F)c1ccc(-c2cc3c(c4cc(OC(F)(F)F)ccc24)CC3O)cc1
+91,4,N=C(N)c1ccc(F)c(C#Cc2ccc3cc(OC(F)(F)F)ccc3c2)c1
+91,5,N=C(N)c1ccc(F)c(C#Cc2ccc3cc(OC(C(=O)O)C(=O)O)ccc3c2)c1
+91,6,N=C(N)c1ccc(F)c(C#Cc2cnc(Oc3ccc(F)c(F)c3)nc2O)c1
+91,7,N=C(N)c1ccc(F)c(C#Cc2cnc(Oc3ccc(OC(F)(F)F)cc3)nc2)c1
+91,8,N=C(N)c1ccc(C2=C(C(O)c3ccc(F)c(F)c3)Cc3cc(O)c(O)cc32)cc1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(F)ccc4cc3O)Cc3cc(O)c(O)cc32)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,13,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)C1OC(CO)C(O)C(O)C1O
+91,14,N=C(CSC1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C(O)C1O)N1CCCC1
+91,15,N=C(CSC1OC(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)N1CCCC1
+91,16,N=C(CSC1OC(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)N1CCCC1
+91,17,CS(=O)(=O)c1ccc(C#CP(=S)(OCC(=O)O)OCC2OC(O)C(O)C(O)C2O)cc1
+91,18,CS(=O)(=O)c1ccc(C#CC(O)c2cc3ccccc3cc2OCC2CCC2)cc1
+91,19,CS(=O)(=O)c1ccc(C#CC(O)c2cc3ccccc3cc2OCC2CCC2)cc1
+91,20,CS(=O)(=O)c1ccc(C#CC(O)c2ccc3nonc3c2)cc1
+92,0,CCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(-c2ccc(Cl)cc2)cc1
+92,1,CCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(-c2ccccc2C(=O)O)cc1
+92,2,CCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(-c2ccccc2C(=O)O)cc1
+92,3,CCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccc(-c2ccccc2C(=O)O)cc1
+92,4,CCC(C)Nc1ncc2c(Nc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ncnc2n1
+92,5,CCC(C)n1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,6,CCC(C)n1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,7,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccc2ccccc2c1
+92,8,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccc2ccccc2c1
+92,9,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,12,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,13,CCC(C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1)n1cncn1
+92,14,CCC(C(=O)Nc1cccc(-c2csc(-c3nncn3C)n2)c1)n1cncn1
+92,15,CCC(C(=O)Nc1cccc(-c2csc(-c3nncn3C)n2)c1)n1cncn1
+92,16,CCC(C(=O)Nc1nnc(-c2cccc(Cn3cccn3)c2)s1)n1cccn1
+92,17,CCC(C(=O)Nc1nnc(-c2cccc(Cn3cccn3)c2)s1)n1cccn1
+92,18,CCC(C(=O)Nc1nnc(-c2cccc(CN3CCCCC3)c2)s1)n1cccn1
+92,19,CCC(C(=O)Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)s1)c1ccccc1
+92,20,CCC(C(=O)Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)s1)c1ccccc1
+93,0,Cn1c(-c2cccc(Cl)c2)nc2c(NCCN)nc(C#N)nc21
+93,1,Cn1c(-c2cccc(Cl)c2)nc2c(NCCN3CCOCC3)nc(C#N)nc21
+93,2,Cn1c(CN2CCOCC2)nc2c(Nc3cccc(Cl)c3)nc(C(F)(F)F)nc21
+93,3,Cn1c(CN2CCOCC2)nc2c(NCc3cccc(Cl)c3)nc(C(F)(F)F)nc21
+93,4,Cn1c(CN2CCOCC2)nc2c(NCc3cccc(Cl)c3)nc(C(F)(F)F)nc21
+93,5,CC(Nc1nc2ccccc2n2c(C(F)(F)F)nnc12)c1nc2ccccc2n1C
+93,6,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,7,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,8,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1ccccc1)CC2
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCC1CCCCC1)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCn1cncn1)C2
+93,14,O=c1[nH]c(N2CCC(CNCc3ccco3)C2)nc2ccsc12
+93,15,O=c1[nH]c(N2CCC(CNCc3ccco3)C2)nc2ccsc12
+93,16,Fc1cc2ncnc(NCCCN3CCN(c4ncccn4)CC3)c2[nH]1
+93,17,Fc1cc2ncnc(NCCCN3CCN(c4ncccn4)CC3)c2[nH]1
+93,18,Fc1cc2ncnc(NCCCN3CCNCC3)c2[nH]1
+93,19,Fc1cncc(Nc2nc(-c3nnc(C4CCCCC4)[nH]3)nc3ccccc23)c1
+93,20,Fc1cncc(Nc2nc(CCN3CCCCC3)nc3ccccc23)c1
+94,0,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1Cl
+94,1,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1Cl
+94,2,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)cc1Cl
+94,3,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,4,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,5,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,6,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,7,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,8,O=C(COc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
+94,9,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,O=C(COc1ccc2c(c1)OCO2)NC1CC1
+94,14,O=C(COc1ccc2c(c1)OCO2)NC1CCCCC1
+94,15,O=C(COc1ccc2c(c1)OCO2)NC1CCCCC1
+94,16,O=C(COc1ccc(Br)cc1)NC1CCCC1
+94,17,O=C(COc1ccc(Br)cc1)NC1CCCCC1
+94,18,O=C(COc1ccc(Br)cc1)NC1CCCCC1
+94,19,O=C(COC1CC2(CCCCC2)C(CO)C2(CCCC3(CCCCC3)C2)C1)Nc1ccccc1
+94,20,O=C(COC1CC2(CCCCC2)C(CO)C2(CCCC3(CCCCC3)C2)C1)Nc1ccccc1
+95,0,CNC(=O)c1ccc(Cl)c(Nc2ccc(Cl)cn2)c1
+95,1,CNC(=O)c1ccc(Cl)c(Nc2ccc(Cl)cn2)c1
+95,2,CNC(=O)c1ccc(Cl)c(Nc2ccccn2)c1
+95,3,CNC(=O)c1ccc(Cl)c(Nc2ccccn2)c1
+95,4,CNC(=O)c1cc(Oc2ccc(Cl)cc2)ccn1
+95,5,CNC(=O)c1cc(Oc2ccc(Cl)cc2)ccn1
+95,6,CNC(=O)c1cc(Oc2ccc(Cl)cc2)ccn1
+95,7,CNC(=O)c1cc(Oc2ccc(Cl)cc2)ccn1
+95,8,CNC(=O)c1cc(Oc2ccc(Cl)cc2)ccn1
+95,9,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,14,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,15,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,16,CNC(=O)c1ccc(OCC2CCCCC2)cn1
+95,17,CNC(=O)CCn1ncc2c1CCCC2
+95,18,CNC(=O)CCn1ncc2c1CCCC2
+95,19,NCCCNC(=O)OC1CCCCC1
+95,20,NCCCNC(=O)OC1CCCCC1
+96,0,CCOc1cc(-c2nc3ccc(C)cc3o2)ccc1N1CCN(c2ccccc2C)CC1
+96,1,CCOc1cc(I)c(CN2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1I
+96,2,CCOc1cc(I)c(CN2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1I
+96,3,CCOc1cc(I)c(CN2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1I
+96,4,CCOc1cc(I)c(CN2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1I
+96,5,CCOc1cc(I)c(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC
+96,6,CCOc1ccc(Br)cc1CN(Cc1cccc(OC)c1)Cc1ccccc1F
+96,7,CCOc1ccc(Br)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
+96,8,CCOc1ccc(Br)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
+96,9,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)CCC(CNC(=O)c1ccccc1OC)CO2
+96,12,CCOc1ccc2c(c1)CCC(CNC(=O)c1ccc(C)o1)CO2
+96,13,CCOc1ccc2c(c1)C(NCCCOC)c1ccccc1CO2
+96,14,CCOc1ccc2c(c1)C(NCCCOC)c1ccccc1CO2
+96,15,CCOc1ccc2c(c1)C(NCCCOC)c1ccccc1CO2
+96,16,CC1CCC(NC(=O)CCSc2ccccc2Br)CC1
+96,17,CC1CCC(NC(=O)CCSCC2CCCO2)CC1
+96,18,CC1CCC(n2cc(C(=O)NCC3CCCO3)nn2)CC1
+96,19,CC1CCC(n2cc(C(=O)NCC3CCCO3)nn2)CC1
+96,20,c1ccc(COC2CCN(CCC(Oc3ccccc3)c3ccccc3)CC2)cc1
+97,0,CC(C)(C)c1cc2c(Cl)c(Cl)cnc2c(C#N)c1C(C)(C)C
+97,1,CC(C)(C)c1cccc(C#N)c1C(=O)c1ccc(Cl)cc1Cl
+97,2,CC(C)(C)CC(c1ccc(Cl)cc1)c1cccc(C#N)c1Cl
+97,3,CC(C)(C)CC(c1cccnc1)(c1cccc(C#N)c1)c1ccc(Cl)cc1Cl
+97,4,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,5,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,6,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,7,COc1cccc(CC(C)(C)C(C)(C)C(=O)O)c1
+97,8,COc1cccc(CC(C)C(C)(C)O)c1
+97,9,COc1cccc(CC(C)C(C)(C)O)c1
+97,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,11,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,12,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,13,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,14,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,15,COc1cccc(CC(CC(C)C)C(=O)O)c1
+97,16,COc1cccc(CC(CC(=O)O)c2cccnc2)c1
+97,17,COc1cccc(CC(CC(=O)O)c2cccnc2)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_4.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_4.csv
new file mode 100644
index 0000000000000000000000000000000000000000..164cd5b321fc1d493ba84298f724477e89142241
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_4.csv
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+41,11,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
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+41,13,Cc1oc(C(=O)O)c(CCC(=O)NCCC(C)(C)CN(C)C)c1C
+41,14,Cc1oc(C(=O)O)c(CCC(=O)NCCC(C)(C)CC(=O)O)c1C
+41,15,Cc1[nH]c(=O)c(CC(C)C)cc1C(=O)OCCCCCC(=O)O
+41,16,Cc1[nH]c(=O)c(CC(C)C)cc1C(=O)OCCCCCC(=O)O
+41,17,Cc1[nH]c(=O)c(O)c(CC(=O)O)c1CCCC(C)CCCC(C)C
+41,18,Cc1[nH]c(=O)c(O)c(CC(=O)O)c1CCCC(C)CCCC(C)C
+41,19,Cc1[nH]c(=O)c(O)c(CCC(=O)O)c1CCCC(C)CCCC(C)C
+41,20,Cc1cc(C(=O)CCCCCCC(=O)O)c(C)n1CC(=O)O
+42,0,O=[N+]([O-])c1cccc(N(Cc2cccnc2)C2CC2)c1
+42,1,O=[N+]([O-])c1ccccc1N(Cc1cccnc1)C1CC1
+42,2,O=[N+]([O-])c1ccccc1N(Cc1cccnc1)C1CC1
+42,3,O=[N+]([O-])c1ccccc1N(Cc1cccnc1)C1CC1
+42,4,O=[N+]([O-])c1cccnc1NC(=S)Nc1ccc(Cl)cc1
+42,5,O=[N+]([O-])c1cccnc1NC(=S)Nc1ccc(Cl)cc1
+42,6,O=[N+]([O-])c1cccnc1NC1(c2ccc(Cl)cc2)CC1
+42,7,O=[N+]([O-])c1cccnc1NC1(c2ccc(Cl)cc2)CC1
+42,8,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,9,O=[N+]([O-])c1cccnc1NCc1ccco1
+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
+42,11,O=C(NN=Cc1cccnc1)c1ccc(Cl)cc1
+42,12,CN1CCN(CC(O)c2ccc(Cl)cc2)CC1
+42,13,CN1CCN(CC(O)c2ccc(Cl)cc2)CC1
+42,14,CN1CCN(CC(O)c2ccc(Cl)cc2)CC1
+42,15,CN1CCN(CC(O)c2ccc(Cl)cc2)CC1
+42,16,CN1CCN(CC(O)CCl)CC1
+42,17,CN1CCN(CC(O)CCl)CC1
+42,18,CN1CCN(CC(O)CCl)CC1
+42,19,CN1CCN(CC(O)CCl)CC1
+42,20,CN1CCN(CC(O)CCl)CC1
+43,0,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC(F)(F)C1
+43,1,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC(F)(F)C1
+43,2,O=C(Nc1ncccn1)c1ccccc1
+43,3,O=C(Nc1ccccc1)C1CCCN1
+43,4,O=C(Nc1ccccc1)C1CCCN1
+43,5,O=C(Nc1ccccc1)C1CCCN1
+43,6,O=C(Nc1ccccc1)C1CCCN1
+43,7,O=C(Nc1ccccc1)C1CCCN1
+43,8,O=C(Nc1ccccc1)C1CCCN1
+43,9,O=C(Nc1ccccc1)C1CCCN1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)N1CCCC1
+43,12,O=C(Nc1ccccc1)N1CCCC1
+43,13,O=C(Nc1ccccc1)N1CCCC1
+43,14,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,15,O=C(NCc1ccccc1)N(c1ccccc1)C1CCCCC1
+43,16,O=C(NCc1ccccc1)N(Cc1ccccc1)c1cccnc1
+43,17,O=C(NCc1ccccc1)N(Cc1ccccc1)c1cccnc1
+43,18,O=C(NCc1ccccc1)N(Cc1ccccc1)c1cccnc1
+43,19,CNC(=N)NCc1ccccc1
+43,20,CN1CCN(Cc2ccccc2)CC1
+44,0,O=C(Cc1cc(O)c(O)c(C(=O)c2ccccc2)c1O)Nc1ccccc1
+44,1,O=C(Cc1cc(O)c(O)c(C(=O)c2ccccc2)c1O)Nc1ccccc1
+44,2,O=C(Cc1cc(O)c(O)c(C(=O)c2ccccc2)c1O)NO
+44,3,O=C(Cc1cc(O)c(O)c(C(=O)c2ccccc2)c1O)NO
+44,4,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1
+44,5,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)OCc1ccccc1
+44,13,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,14,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,15,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,16,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,17,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,18,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,19,O=C(NCCCc1ccccc1)Oc1ccccc1
+44,20,O=C(NCCCc1ccccc1)Oc1ccccc1
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+45,3,CC(C)CC(CO)NC(=O)Cn1ccc2c(-c3ccccc3O)n[nH]c2c1=O
+45,4,CC(C)CC(CO)NC(=O)C1CCC(NC(=O)Cn2ccc3sc(-c4ccccc4)cc3c2=O)CC1
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+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
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+48,7,OCCC(c1ccccc1)c1ccc(F)cc1
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+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
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+48,15,OCCC(c1ccccc1)C(F)(F)F
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+48,19,OCCC(F)Cc1ccccc1
+48,20,OCCC(F)Cc1ccccc1
+49,0,CC(C)C(Nc1c(Nc2ccc(Nc3cc(NCCO)ncn3)cc2OCCN2CCCC2)c(=O)c1=O)c1ccccc1
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+49,4,CC(C)N(CCO)CCNc1nccc(Nc2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)n1
+49,5,CC(C)N(CCO)CCNc1nccc(Nc2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)n1
+49,6,CC(C)N(CCO)CCNc1nccc(Nc2ccc(C=Cc3ccc(OCCN(C)C)cc3)cc2)n1
+49,7,CC(C)N(CCO)CCNc1nc(NCc2ccc(Br)cc2)c2cc(OCCN(C)C)ccc2n1
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+49,9,CC(C)N(CCO)CCNc1nccc(-c2ccc(NCc3ccc(Br)cc3)cc2Cl)n1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(N)C(=O)NCCOc1ccc(CNCCc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(N)cc34)cc2)cc1
+49,12,CC(N)C(=O)NCCOc1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1
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+49,14,CC(N)C(=O)NCCOc1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1
+49,15,CC1CN(C(C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2OC1CN(C)Cc1ccc(CNCCO)cc1
+49,16,CC1CN(C(C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2OC1CN(C)Cc1ccc(CNCCO)cc1
+49,17,CC1CN(C(C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2OC1CN(C)Cc1ccc(CNCCO)cc1
+49,18,CC1CN(C(C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2OC1CN(C)Cc1ccc(CNCCO)cc1
+49,19,CC1CN(C(C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2OC1CN(C)Cc1ccc(CNCCO)cc1
+49,20,CC1CN(C(C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2OC1CN(C)Cc1ccc(CNCCO)cc1
+50,0,Fc1cccc(Cl)c1NC(=S)Nc1cn[nH]n1
+50,1,Fc1ccc(NC(=S)Nc2ncc(Cl)cc2Cl)cc1
+50,2,Fc1ccc(NC(=S)Nc2ncc(Cl)cc2Cl)cc1
+50,3,COc1ccc(CNC(N)=O)c2c1OCO2
+50,4,COc1ccc(CNC(N)=O)c2c1OCO2
+50,5,COc1cc2c(c(CNC(N)=O)c1OC)OCO2
+50,6,CNCC1(O)CCN(C(=O)N2CCOCC2)C1
+50,7,CNCC1(O)CC(N)C(N)C1
+50,8,CNCC1(O)CC(N)C(N)C1
+50,9,CNCC1(O)CC(N)C(N)C1
+50,10,CNCC(O)C(N)C(=O)O
+50,11,CNCC(O)C(N)C(=O)O
+50,12,CNCC(O)CN1CCOCC1
+50,13,CNCC(O)CN1CCOCC1
+50,14,CNCCNC1(C)CC1
+50,15,CNCCNC1(C)CC1
+50,16,CNCCNC(C)c1ccco1
+50,17,CNCCNC(C)c1ccco1
+50,18,CNCNC(C)(C)c1ccco1
+50,19,CNCNC(C)(C)c1ccco1
+50,20,CNCNC(C)(C)c1ccco1
+51,0,CC(C)N=C(N)NC(=O)CC(C)c1cccs1
+51,1,CC(C)N=C(N)NC(=O)CC(C)c1cccs1
+51,2,CC(C)N=C(N)NC(=O)CC(C)c1cccs1
+51,3,CC(C)N=C(N)NC(=O)CC(C)Sc1ccccc1
+51,4,CC(CCNC(=O)NC1(C)CCCC2(CCCCC2)C1)Sc1ccccc1
+51,5,CC(CCNC(=O)NC1(C)CCCC2(CCCCC2)C1)Sc1ccccc1
+51,6,CC(CCNC(=O)NC1(C)CCCC2(CCCCC2)C1)Sc1ccccc1
+51,7,CC(CCNC(=O)C(N)C(C)C)SC(C)(C)C
+51,8,CC(=O)NCC(Cn1ccnc1)C(O)c1ccccc1
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,12,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,13,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,14,CC(=O)NCC(CO)C(C)C
+51,15,CC(=O)NCC(CO)C(C)C
+51,16,CC(NCCC(N)=O)C(=O)O
+51,17,CC(NCCC(N)=O)C(=O)O
+51,18,CC(NCCC(N)=O)C(=O)O
+51,19,CC(C)CCNC(C)C(=O)O
+51,20,CC(N)C(=O)NCCC(C)C(C)C
+52,0,CCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=O)n2-c1c(F)cccc1F
+52,1,CCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=O)n2-c1c(F)cccc1F
+52,2,CCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=O)n2-c1c(F)cccc1F
+52,3,CCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=O)n2-c1c(F)cccc1F
+52,4,CCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=O)n2-c1c(F)cccc1F
+52,5,CCCCCCCCC(=O)Nc1ccc2[nH]c(=O)n(Cc3c(F)cccc3F)c2c1
+52,6,CCCCCCCCC(=O)Nc1ccc2[nH]c(=O)n(Cc3c(F)cccc3F)c2c1
+52,7,CCCCCCCCC(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2OC)CC1
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+52,9,COc1ccc(CCC(=O)NCc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cc1
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,12,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
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+52,14,COc1cc(CCC(=O)NCc2ccccc2C(F)(F)F)ccc1OCCN1C(=O)C(=O)N(C)C1=O
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+52,16,COCCCNC(=O)CCc1cc2c(cc1C(=O)O)OCC(=O)N2
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+53,16,Cn1c(=O)c(=O)[nH]c2cc(OCc3ccc(Cl)nc3)ccc21
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+53,18,CN1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
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+54,0,CC(C)c1ccc(Oc2ccc(NS(=O)(=O)c3c(F)cc4c(ccn4C)c3F)cn2)cc1
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+54,3,CC(C)c1ccc(S(=O)(=O)N2CCC(n3nccc3[N+](=O)[O-])CC2)cc1
+54,4,CC(C)c1ccc(S(=O)(=O)N2CCC(n3nccc3[N+](=O)[O-])CC2)cc1
+54,5,CC(C)c1ccc(S(=O)(=O)N2CCC(n3nccc3[N+](=O)[O-])CC2)cc1
+54,6,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,7,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,8,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,9,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,11,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,12,COc1ccc(Cl)cc1C(=O)N1CCC(n2c(O)nc3ccccc32)CC1
+54,13,COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1
+54,14,COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1
+54,15,COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1
+54,16,COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)s2)CC1
+54,17,COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cn2)cc1OC
+54,18,COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cn2)cc1OC
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+55,0,CCCc1cc(N2CCN(C(=O)c3nc(C)n4c(C)csc34)CC2)n2nccc2n1
+55,1,CCCc1cc(N2CCN(C(=O)c3nc(C)n4c(C)csc34)CC2)n2nccc2n1
+55,2,CCCc1cc(N2CCN(C(=O)c3nc(C)n4c(C)csc34)CC2)n2nccc2n1
+55,3,CCCc1cc(N2CCN(C(=O)c3nc(C)n4ccsc34)CC2)n2nc(C)c(C)c2n1
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+55,5,Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(-c4nc5cc(C)ccc5[nH]4)nn3)CC2)c1
+55,6,CCCc1nnc(SCC(=O)N2N=C(C)CC2c2ccc(C)cc2)[nH]1
+55,7,CCc1noc(-c2ncn3c2CN(C(=O)CC(C)C)CC(C(=O)N2CCOCC2)C3)n1
+55,8,CCOC(=O)c1cnc2c(c1)nc(-c1cccs1)n2CCC(C)C
+55,9,CCOC(=O)c1cnc2c(c1)nc(-c1cccs1)n2CCC(C)C
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+55,11,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c(C)n1C
+55,12,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c(C)n1C
+55,13,CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c(C)n1C
+55,14,CCOC(=O)c1c(C)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c(C)n1CCC(C)C
+55,15,CCSc1nnc(Cc2n[nH]c(C)n2)n1-c1ccc(C(C)C)cc1
+55,16,CCSc1nnc(Cc2n[nH]c(C)n2)n1-c1ccc(C(C)C)cc1
+55,17,CCSc1nnc(Cc2cc(C)sc2C)n1CC(=O)NCc1ccccc1
+55,18,CCSc1nnc(Cc2cccs2)n1CC(C)C
+55,19,CCSc1nnc(Cc2cccs2)n1CCC(C)C
+55,20,CCSc1nnc(Cc2cccs2)n1CCC(C)C
+56,0,CC(C)(C)CC(C(=O)Nc1ccc(Cl)cc1)n1cc(C(NC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)nn1
+56,1,CC(C)(C)CC(C(=O)Nc1ccc(Cl)cc1)n1cc(C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)nn1
+56,2,CC(C)(C)CC(C(=O)Nc1ccc(Cl)cc1)n1cc(C(C)(NC(=O)OC(C)(C)C)c2ccccc2)nn1
+56,3,CC(C)(C)CC(C(=O)Nc1ccc(Cl)cc1)n1cc(C(C)(NC(=O)OC(C)(C)C)c2ccccc2)nn1
+56,4,CC(C)(C)CC(C(=O)Nc1ccc(Cl)cc1)n1cc(C(C)(NCc2ccccc2)C2CCCCC2)nn1
+56,5,CC(C)(C)C(CC(N)=O)NC(=O)c1ccc2oc(-c3ccccc3)nc2c1
+56,6,CC(C)(C)C(CC(N)=O)NC(=O)c1ccc2oc(-c3ccccc3)nc2c1
+56,7,CC(C)(C)C(Cn1cncn1)OC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
+56,8,CC(C)(C)C(Cn1cncn1)OC(=O)Cc1ccc(C(F)(F)F)cc1
+56,9,CC(C)(C)C(Cn1cncn1)OC(=O)Cc1ccc(C(F)(F)F)cc1
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,11,CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
+56,12,CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)c1snnc1C(F)(F)F
+56,13,CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)c1snnc1C(F)(F)F
+56,14,CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)CCC(c1ccccc1)c1ccccc1
+56,15,COC(=O)CC(NC(C)=O)C(=O)NCCCc1ccc(Cl)cc1
+56,16,COC(=O)CCNC(CC(C)C)C(=O)NCc1ccc(C)cc1
+56,17,COC(=O)CCNC(CC(C)C)C(=O)NCc1ccc(C)cc1
+56,18,COC(=O)CNC(CCc1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1
+56,19,COC(=O)CNC(CCc1ccccc1)C(=O)OCCCc1ccc(Cl)cc1
+56,20,COC(=O)CNC(CCc1ccccc1)C(=O)OCCCc1ccc(Cl)cc1
+57,0,O=C(Cc1cccc(F)c1)c1ccc2ccccc2n1
+57,1,O=C(Cc1cccc(F)c1)c1ccc2ccccc2n1
+57,2,O=C(Cc1cccc(F)c1)Nc1ccc2cn[nH]c2n1
+57,3,O=C(Cc1cccc(F)c1)Nc1ccc2cn[nH]c2n1
+57,4,O=C(Cc1cccc(Cl)c1)Nc1ccc2cn[nH]c2n1
+57,5,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,6,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,7,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,12,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+57,13,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,14,O=S(=O)(CCc1ccccc1)Nc1ccc(C(F)(F)F)cn1
+57,15,O=S(=O)(CCc1ccccc1)Nc1ccc(C(F)(F)F)cn1
+57,16,O=S(=O)(NCCc1ccccn1)c1ccc(C(F)(F)F)cc1
+57,17,O=C(NCCc1ccccn1)c1ccc(C(F)(F)F)cc1
+57,18,O=C(NCCc1ccccn1)c1ccc(C(F)(F)F)cc1
+57,19,O=C(NCCc1ccccn1)c1ccc(C(F)(F)F)cc1
+57,20,O=C(NCCc1ccccn1)c1ccc(C(F)(F)F)cc1
+58,0,COC(=O)Cc1cc(=O)c2c(O)cc(O)cc2o1
+58,1,COC(=O)Cc1cc(=O)c2c(O)cc(O)cc2o1
+58,2,COC(=O)Cc1cc(=O)c2c(O)cc(O)cc2o1
+58,3,COC(=O)Cc1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)CC2=O
+58,4,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)O
+58,5,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)O
+58,6,COC(=O)C=Cc1cc(O)c(O)c(O)c1C(=O)O
+58,7,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)(C)C(O)C2=O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)(C)C(O)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,12,COC(=O)CSCC(=O)c1cccc(O)c1
+58,13,CON=CCCC(=O)Oc1c(O)cc2oc(C)cc(=O)c2c1O
+58,14,CON=CCCC(=O)Oc1c(O)c(C)c2oc(-c3ccccc3)cc(=O)c2c1O
+58,15,CON=CCCC(=O)Oc1c(C)ccc(C)c1O
+58,16,CON=CCCC(=O)Oc1c(C)ccc(C)c1O
+58,17,CON=CCCC(=O)O
+58,18,CON=CCCC(=O)O
+58,19,CON=CCCC(=O)O
+58,20,CON=CCCC(=O)O
+59,0,FC(F)Oc1cccc(-n2cncn2)c1
+59,1,FC(F)Oc1cccc(-n2cncn2)c1
+59,2,FC(F)Oc1cccc(-n2cncn2)c1
+59,3,COc1cccc(C(N(C)C)n2ccnc2)c1OC
+59,4,COc1cccc(C(N(C)C)n2ccnc2)c1OC
+59,5,COc1cccc(N(Cc2ccc(Cl)cc2)C(S)=Nc2cccnc2)c1
+59,6,COc1ccccc1-n1cnc(C(N)=O)n1
+59,7,COc1ccccc1-n1cnc(C(N)=O)n1
+59,8,COc1ccccc1-n1cnc(C(N)=O)n1
+59,9,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,COc1ccccc1N1CCN(C(C)c2ccccc2)CC1
+59,12,COc1ccccc1N1CCN(C(C)=O)CC1
+59,13,COc1ccccc1N1CCN(C(C)=O)CC1
+59,14,COc1ccccc1N1CCN(C(C)=O)CC1
+59,15,COc1ccccc1N1CCN(C(C)=O)CC1
+59,16,CON=C(Nc1ccc(C)cc1)c1cccnc1
+59,17,CON=C(Nc1ccc(C)cc1)c1cccnc1
+59,18,CONC(=N)c1ccc(C)cc1
+59,19,CONC(=N)c1ccc(C)cc1
+59,20,CONC(=N)c1ccc(C)cc1
+60,0,O=C(CCCCCNC(=S)Nc1cccc2ccccc12)NO
+60,1,O=C(CCCCCNC(=S)Nc1cccc2ccccc12)NO
+60,2,O=C(CCCCCNC(=S)Nc1ccc(Cl)cc1)NO
+60,3,O=C(CCCCCCNCP(=O)(O)O)NO
+60,4,O=C(CCCCCCNCP(=O)(O)O)NO
+60,5,O=C(CCCCCCNCP(=O)(O)O)NO
+60,6,O=C(CCCCCCNCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,7,O=C(CCCCCCNCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,8,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,12,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,13,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,14,O=C(NCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,15,O=C(NCCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,16,O=C(NCCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,17,O=C(NCCCCCCCCCP(=O)(O)O)c1ccc(Cl)cc1
+60,18,O=C(NCCCCCCCCCCCCCCO)Nc1ccccc1
+60,19,O=C(NCCCCCCCCCCCCCCO)Nc1ccccc1
+60,20,O=C(NCCCCCCCCCCCCCCO)Nc1ccccc1
+61,0,O=C1CCC(NC(=O)C=Cc2ccc(NC(=O)c3cc4c(F)c(F)c(F)cc4[nH]3)cc2)CC1
+61,1,O=C1CCC(NC(=O)C=Cc2ccc(NC(=O)c3cc4c(F)c(F)c(F)cc4[nH]3)cc2)CC1
+61,2,O=C1CCC(NC(=O)C=Cc2ccc(NC(=O)c3cc4c(F)c(F)c(F)cc4[nH]3)cc2)CC1
+61,3,O=C(C=Cc1ccc(NC(=O)c2cc3c(F)c(F)c(F)cc3[nH]2)cc1)NC1CCC(O)CC1
+61,4,O=C(C=Cc1ccc(NC(=O)c2cc3c(F)c(F)c(F)cc3[nH]2)cc1)NC1CCC(O)CC1
+61,5,O=C(C=Cc1cccc(NC(=O)c2cc3cc(F)ccc3[nH]2)c1)NS(=O)(=O)c1cc(F)ccc1F
+61,6,O=C(C=Cc1cccc(F)c1F)NCC(=O)NC1CCCc2ccccc21
+61,7,O=C(C=Cc1cccc(F)c1F)NCC(=O)NC1CCCc2ccccc21
+61,8,O=C(C=Cc1cccc(F)c1F)NCC(=O)NC1CCCc2ccccc21
+61,9,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCC(N2CCOCC2)CC1
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCc1cccc(F)c1)C1CCC(CNC(=O)C23CCC(CC2)C3)CC1
+61,12,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,13,CNC(=O)C1CCCCC1C(=O)NCCNc1ccnc2cc(Cl)ccc12
+61,14,CNC(=O)C1CCCCC1C(=O)NCCNc1ccnc2cc(Cl)ccc12
+61,15,CNS(=O)(=O)CCCNC(=O)C1CCCCC1C(=O)Nc1cccc(F)c1
+61,16,CNS(=O)(=O)CCCNC(=O)C1CCCCC1C(=O)NCc1cccc(F)c1
+61,17,CNS(=O)(=O)CCCNC(=O)C1CCCCC1C(=O)NCc1cccc(F)c1
+61,18,CNS(=O)(=O)CCCNC(=O)C1CCCCC1C(=O)NCc1cccc(F)c1
+61,19,CNS(=O)(=O)CCCNC(=O)C1CCCCC1C(=O)NCc1cccc(F)c1
+61,20,CNS(=O)(=O)CCNC(=O)CCc1nc(-c2cccc(F)c2)no1
+62,0,O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1ccc(F)cc1
+62,1,O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1ccc(F)cc1
+62,2,O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
+62,3,O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1[nH]nc2c1CCC2
+62,4,O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1[nH]nc2c1CCC2
+62,5,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
+62,6,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
+62,7,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
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+62,11,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,12,O=C(NCCS(=O)(=O)c1ccccc1)N1CCCC(c2cc(F)n[nH]2)C1
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+62,14,O=C1C(=O)N2CCCCC2C(=O)N1CCOc1ccc(C(F)(F)F)cc1
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+62,17,O=C1CN(Cc2ccc(F)cc2)C(=O)CN1CCCO
+62,18,O=C1CN(Cc2ccc(F)cc2)C(=O)CN1CCCO
+62,19,O=C1CN(Cc2ccc(F)cc2)C(=O)CN1CCCO
+62,20,O=C1CN(Cc2ccc(F)cc2)C(=O)CN1CCCO
+63,0,CCCCCCCC(=O)Nc1ccc(OC(F)F)cc1
+63,1,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,13,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,14,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,15,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,16,CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
+63,17,CCCCCC(=O)CC(O)c1ccc(Cl)cc1
+63,18,CCCCCC(=O)CC(O)c1ccc(Cl)cc1
+63,19,CCCCCC(=O)NCCC(=O)c1ccc(Cl)cc1
+63,20,CCOC(=O)CCCC(=O)c1ccc(OC)cc1
+64,0,CCC(C)C(CN)c1ccccc1
+64,1,CCC(C)C(CN)c1ccccc1
+64,2,CCC(C)C(CN)c1ccccc1
+64,3,CCC(C)C(CN)c1ccccc1
+64,4,CCC(C)C(CN)c1ccccc1
+64,5,CCC(C)C(C)CN
+64,6,CCC(C)C(C)NCc1ccccc1
+64,7,CCC(C)C(C)NCc1ccccc1
+64,8,CCC(C)C(C)NCc1ccccc1
+64,9,CCC(C)C(C)NCc1ccccc1
+64,10,CCC(C)C(N)Cc1ccccc1
+64,11,CCC(C)C(N)Cc1ccccc1
+64,12,CCC(C)C(N)Cc1ccccc1
+64,13,CCC(C)C(N)Cc1ccccc1
+64,14,CCC(C)C(N)Cc1ccccc1
+64,15,CC(=O)CCNCc1ccccc1
+64,16,CC(=O)CCNCc1ccccc1
+64,17,CC(=O)CCNCc1ccccc1
+64,18,CC(=O)CCNCc1ccccc1
+64,19,CC(=O)NCCCc1ccccc1
+64,20,CC(=O)NCCCc1ccccc1
+65,0,CCCCCC(=O)c1ccccc1NC(=O)c1ccccc1
+65,1,CCCCCC(=O)c1ccccc1NC(=O)c1ccccc1
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+66,2,Cc1ccc(CNc2nc3c(-c4cnc(N5CCC(N)C5)nc4)nnn3c3ccsc23)cc1
+66,3,CCOc1ccc(-c2cc(NC3CCN(c4ncc(C(N)=O)s4)C3)nc(-c3c(F)cccc3F)n2)cc1
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+66,14,CCNc1c(CN2CCCC2CNC(=O)c2ccccc2C)c(C)nc2ncnn12
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+66,17,CCNC1CN(Cc2csc(-c3ccccc3C(F)(F)F)n2)CC1OCC1CC1
+66,18,CCNC1CN(Cc2csc(-c3ccccc3CC)n2)CC1OC(C)=O
+66,19,CCNc1nnc(Cc2csc(NC(=O)Cc3ccccc3Cl)n2)n1C
+66,20,CCN1CCN(CCNc2c(Cc3ccccc3C)c(C)nc3nc(-c4ccco4)nn23)CC1
+67,0,CC(C)(C)CNC(=O)NC(O)C1CCOC1
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+67,2,COC(C)CNC(=O)NCC1CCOC1
+67,3,COC(=O)CCNC(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
+67,4,COC(=O)CCNC(NC(=O)OCc1ccccc1)C(=O)OC
+67,5,COC(=O)CCNC(N)=NO
+67,6,COC(=O)CCNC(N)=NO
+67,7,COC(=O)CCNC(N)=NO
+67,8,COC(=O)CCNC(N)=NO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,COC(=O)CCNC(N)=NO
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+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
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+68,11,CCC(CC)C(=O)NC1CC2CCC(C1)N2CCCNc1ccnc2cc(Cl)ccc12
+68,12,CCC(CC)C(=O)NC1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1Cc1cccc(Cl)c1
+68,13,CCC(CC)n1c(CN2CCN(CCc3cccc(OC)c3OC)CC2)cc2cc(Cl)ccc21
+68,14,CCC(CC)n1c(CN2CCN(CCc3cccc(OC)c3OC)CC2)cc2cc(Cl)ccc21
+68,15,CCC(CC)n1c(CN2CCN(CCCCC(=O)Nc3cccc(Cl)c3)CC2)cc2cc(Cl)ccc21
+68,16,CCC(CC)n1c(CN2CCN(CCCCC(=O)Nc3cccc(Cl)c3)CC2)cc2cc(Cl)ccc21
+68,17,CCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(C(=O)NCCCCN2CCN(C(CC)CC)CC2)c1
+68,18,CCC(=O)NCc1cccc(-c2ccc(OCCCCCCCCCCCC(=O)O)cc2)n1
+68,19,CCC(=O)NCCc1cc2ccc(Cl)cc2n1CCCCCC(=O)NO
+68,20,CCCCCCCCCCCCCCCCCCCCCCCn1c(CCNC(=O)CC)cc2ccc(Cl)cc21
+69,0,CC(C)CN1CC(NC(=O)Nc2ccc3nc(Nc4nccs4)sc3c2)CC1=O
+69,1,CC(C)CN1CC(NC(=O)Nc2ccc3nc(-c4ccncc4)sc3c2)CC1=O
+69,2,CC(C)CN1CC(NC(=O)Nc2ccc3nc(-c4ccncc4)sc3c2)CC1=O
+69,3,CC(C)CN1CC(NC(=O)Nc2ccc3nc(-c4ccncc4)sc3c2)CC1=O
+69,4,CC(C)CN1CC(NC(=O)Nc2ccc3nc(-c4ccncc4)sc3c2)CC1=O
+69,5,CC(C)Nc1c(Nc2ccc(NC(=O)c3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,6,CC(C)Nc1c(Nc2ccc(NC(=O)c3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,7,CC(C)Nc1c(Nc2ccc(NC(=O)c3nc4ccccc4s3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NC3=NCCS3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,CC(NCCn1nc(-c2ccc(Cl)cc2)oc1=O)C(=O)Nc1nc2ccccc2s1
+69,12,CC(NCCNc1nc2ccccc2s1)c1nc(C(=O)Nc2nc3ccc(Cl)cc3s2)cs1
+69,13,CC(N)CNc1c(NCCCN2CCOCC2)c(=O)c1=O
+69,14,CC(N)CNc1c(NCCCN2CCOCC2)c(=O)c1=O
+69,15,COC(=O)Nc1nc2ccc(CNc3ccc(C(=O)N4CCCC4)nc3)cc2s1
+69,16,COC(=O)Nc1nc2ccc(CNc3ccc(C(=O)N4CCCC4)nc3)cc2s1
+69,17,COC(=O)Nc1nc2ccc(CNc3ccc(C(=O)N4CCCC4)nc3)cc2s1
+69,18,COC(=O)Nc1nc2ccc(CNCCCN3CCOCC3)cc2s1
+69,19,CONC(=O)Cn1nc(-c2ccc(C)c(C)c2)oc1=O
+69,20,CONC(=O)Nc1nc2ccc(CCCc3cccnc3)cc2s1
+70,0,O=C(COc1ccc(OC(F)F)cc1)N1CCCC1
+70,1,O=C(COc1ccc(O)cc1)N1CCCC1
+70,2,O=C(COc1ccc(O)cc1)N1CCCC1
+70,3,O=C(COc1ccc(O)cc1)N(c1ccccc1)c1ccccc1
+70,4,O=C(COc1ccc(F)cc1)NC1CCOCC1
+70,5,O=C(NC1=CC=C(O)C(O)C1)c1ccccc1
+70,6,O=C(NC1=CC=C(O)C(O)C1)c1ccccc1
+70,7,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,8,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)NC2CCOCC2)c1OC
+70,12,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,13,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,14,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,15,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,16,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,17,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,18,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,19,CONCP(=O)(O)O
+70,20,CONCP(=O)(O)O
+71,0,O=c1[nH]c2cc([N+](=O)[O-])ccc2n1-c1ccccc1
+71,1,O=c1[nH]c2cc([N+](=O)[O-])ccc2n1-c1ccccc1
+71,2,O=c1[nH]c2cc([N+](=O)[O-])ccc2n1-c1ccccc1
+71,3,Cn1cc(-c2ccc(Cl)cc2)ccc1=O
+71,4,Cn1cc(-c2ccc(Cl)cc2)ccc1=O
+71,5,Cn1cc(-c2ccc(Cl)cc2)ccc1=O
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,CN1CCN(c2ccc(C#N)cc2)CC1
+71,15,CN1CCN(c2ccc(C#N)cc2)CC1
+71,16,CN1CCN(c2ccc(C=O)cc2)CC1
+71,17,CN1CCN(c2ccc(C=O)cc2)CC1
+71,18,CN1CCN(c2ccc(C=O)cc2)CC1
+71,19,CN1CCN(c2ccc(C=O)cc2)CC1
+71,20,CN1CCN(c2ccc(C=O)cc2)CC1
+72,0,O=C(c1ccccc1Cl)N1CCOCC1
+72,1,O=C(c1ccccc1Cl)N1CCOCC1
+72,2,O=C(c1ccccc1Cl)N1CCOCC1
+72,3,O=C(c1ccccc1Cl)N1CCOCC1
+72,4,O=C(c1ccccc1Cl)N1CCOCC1
+72,5,O=C(c1ccccc1Cl)N1CCOCC1
+72,6,O=C(c1ccccc1Cl)N1CCOCC1
+72,7,O=C(c1ccco1)N1CCOCC1
+72,8,O=C(c1ccco1)N1CCOCC1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1ccccc1)c1ccco1
+72,15,COc1cc(O)c(C)cc1O
+72,16,COc1cc(O)c(C)c(Br)c1O
+72,17,COc1cc(O)c(C)c(Cl)c1O
+72,18,COc1cc(O)c(C)c(Cl)c1O
+72,19,COc1cc(O)c(C)cc1O
+72,20,COc1cc(O)c(C)cc1O
+73,0,CCC(CNC(=O)NC(C)C)n1nc(C)cc1C
+73,1,CCC(CNC(=O)NC(C)C)n1nc(C)cc1C
+73,2,CCC(CNC(C)=O)NC(=O)Nc1ccc(F)cn1
+73,3,CCC(CNC(C)C)NC(=O)NC1CCCCC1
+73,4,CCC(CNC(C)C)NC(=O)NC1CCCCC1
+73,5,CCC(CNC(C)C)NC(=O)NC1CCCCC1
+73,6,CCC(CNC(C)C)NC(=O)NC1CCCCC1
+73,7,CCC(CNC(C)C)NC(=O)NC1CCCCC1
+73,8,CCC(CNC(C)C)NC(=O)NC1CCCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCN(CC)C(=O)CNC(C)c1ccco1
+73,12,CCN(CC)C(=O)CNC(C)c1ccco1
+73,13,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+73,14,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+73,15,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+73,16,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+73,17,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+73,18,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+73,19,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+73,20,CCN(CCO)CC(c1cccnc1)N1CCOCC1
+74,0,CN(Cc1csc(N2C(=O)c3ccccc3C2=O)n1)c1cccc(S(N)(=O)=O)c1
+74,1,CN(Cc1csc(N2C(=O)c3ccccc3C2=O)n1)CC1COc2ccccc2O1
+74,2,CN(Cc1csc(N2CCCC2)n1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
+74,3,CN(Cc1cc2ccccc2s1)C(=O)CN1C(=O)c2ccccc2C1=O
+74,4,CN(Cc1cc2ccccc2s1)C(=O)CN1C(=O)c2ccccc2C1=O
+74,5,CN(Cc1cc2ccccc2s1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
+74,6,CN(Cc1cc2ccccc2s1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
+74,7,CN(Cc1cc2ccccc2s1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
+74,8,CN(Cc1cccs1)C(=O)CN1C(=O)c2ccc(-c3ccccc3)cc2C1=O
+74,9,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CN1CCN(CCc2cc3cccc(NC(=O)c4ccccc4)c3o2)CC1
+74,14,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2cccc(C(F)(F)F)c2)C1
+74,15,CN1CCN(C(=O)C=Cc2c(-c3ccccc3)[nH]c3ccccc23)CC1
+74,16,CN1CCN(C(=O)C=Cc2c(-c3ccccc3)[nH]c3ccccc23)CC1
+74,17,CN1CCN(C(=O)C=Cc2c(-c3ccccc3)[nH]c3ccccc23)CC1
+74,18,CN1CCN(C(=O)C=Cc2c(-c3ccccc3)[nH]c3ccccc23)CC1
+74,19,CN1CCN(C(=O)C=Cc2c(-c3ccccc3)[nH]c3ccccc23)CC1
+74,20,CN1CCN(C(=O)C=Cc2c(-c3ccccc3)[nH]c3ccccc23)CC1
+75,0,CN(C)C=C[N+](=O)[O-]
+75,1,CN(C)C=C[N+](=O)[O-]
+75,2,CN(C)C=C[N+](=O)[O-]
+75,3,CN(C)C=C[N+](=O)[O-]
+75,4,CN(C)C=C[N+](=O)[O-]
+75,5,CNC(=O)Nc1ccc2ncc(O)nc2c1
+75,6,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNS(=O)(=O)C=Cc1ccccc1F
+75,14,CNS(=O)(=O)C=Cc1ccccc1F
+75,15,CNS(=O)(=O)C=Cc1ccccc1F
+75,16,CNS(=O)(=O)C=Cc1ccccc1F
+75,17,CNS(=O)(=O)C=Cc1ccccc1F
+75,18,CNS(=O)(=O)C=Cc1ccccc1F
+75,19,CNS(=O)(=O)C=Cc1ccccc1F
+75,20,CNS(=O)(=O)NCc1ccccc1F
+76,0,C[N+](C)(C)CCCN1CC[N+]2(CCCC2)CC1
+76,1,C[N+](C)(C)CCCN1CC[N+]2(CCCC2)CC1
+76,2,C[N+](C)(C)CCCN1CC[N+]2(CCCC2)CC1
+76,3,C[N+](C)(C)CCCN1CC[N+]2(CCCC2)CC1
+76,4,C[N+](C)(C)CCCN1CC[N+]2(CCCC2)CC1
+76,5,O=C(C=Cc1ccccc1)C1SCCCS1
+76,6,O=C(C=Cc1ccccc1)C1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=c1nc(CCc2ccccc2)ss1
+76,13,O=c1nc(CCc2ccccc2)ss1
+76,14,O=c1[nH]snc1CCc1ccccc1
+76,15,O=c1[nH]snc1CCc1ccccc1
+76,16,O=c1[nH]snc1CCc1ccccc1
+76,17,O=c1[nH]snc1CCc1ccccc1
+76,18,O=C1NNC1CCc1ccccc1
+76,19,O=C1NNC1CCc1ccccc1
+76,20,O=C1NNC1CCc1ccccc1
+77,0,O=C(CCC1(O)CCN(c2ccccc2Cl)CC1)N1CCN(c2ccccc2)CC1
+77,1,O=C(CCc1ccccc1Cl)N1CCN(C2CCCCC2)CC1
+77,2,O=C(CCc1ccccc1Cl)N1CCN(C2CCCCC2)CC1
+77,3,O=C(CCc1ccccc1Cl)N1CCN(C2CCCCC2)CC1
+77,4,O=C(CCc1ccccc1Cl)N1CCN(C2CCCCC2)CC1
+77,5,O=C(CCc1ccccc1Cl)N1CCN(C2CCCCC2)CC1
+77,6,O=C(CCc1ccccc1Cl)N1CCN(C2CCCCC2)CC1
+77,7,O=C(Cc1ccccc1Cl)NCCSc1ccccn1
+77,8,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+77,9,O=C(CCN1CCC(c2ccco2)CC1)Nc1ccccc1Cl
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCCc1ccccc1)c1occc1[N+](=O)[O-]
+77,14,O=C(NCCCc1ccccc1)OCc1c[nH]cn1
+77,15,O=C(NCCCc1ccccc1)N1CCCCC1O
+77,16,O=C(NCCCc1ccccc1)OCc1c[nH]cn1
+77,17,O=C(NCCCc1ccccc1)OCc1c[nH]cn1
+77,18,O=C(NCCCc1ccccc1)OCc1ccccc1Cl
+77,19,O=C(NCCCc1ccccc1)OCc1ccccc1Cl
+77,20,O=C(NCCCc1ccccc1)OCc1ccccc1Cl
+78,0,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C12CCC(N1CCOCC1)CC2
+78,1,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C12CCC(NC1CCCC1)CC2
+78,2,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C12CCC(NC1CCCC1)CC2
+78,3,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C12CCC(NC1CCCC1)CC2
+78,4,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C12CCC(NC1CCCC1)CC2
+78,5,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C12CCC(NCc1ccncc1)CC2
+78,6,CC(C)(C)C(=O)NC1CCc2cc(O)ccc2C12CCC(NCc1ccncc1)CC2
+78,7,CC(C)(C)C(=O)NC1CCc2ccccc2C12CCC(N)CC2
+78,8,CC(C)(C)C(=O)NC1CCc2ccccc2C12CCC(N)CC2
+78,9,CC(C)(C)C(=O)NC1CCCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,15,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,16,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CC(C)(O)CNC(=O)C1CCCCC1C(=O)O
+78,18,CC(C)(O)CNC(=O)Cc1ccc(F)cc1
+78,19,CCN(CC)CC(=O)OCc1ccc(C)c(C)c1
+78,20,CCN(CC)CC(=O)OCc1ccc(C)c(C)c1
+79,0,CC(C)C1=NC2Sc3ccccc3C2C=C1
+79,1,CC(C)c1nc2ccccc2cc1C(=O)Nc1ccccc1
+79,2,CC(C)c1nc2ccccc2cc1C(=O)Nc1ccccc1
+79,3,CC(C)c1nc2ccccc2cc1C(=O)Nc1ccccc1
+79,4,CC(C)c1cc2c(N)ncnc2s1
+79,5,CC(C)c1cc2c(-c3ccccc3)ncnc2s1
+79,6,CC(C)c1sc2ccccc2c1C(=O)O
+79,7,CC(C)c1sc2ccccc2c1C(=O)O
+79,8,CC(C)=CCc1c(C)[nH][nH]c1=O
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,12,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,13,CCSC(=O)CCc1csc(C)n1
+79,14,CCSC(=O)CCc1csc(C)n1
+79,15,CCSC(=O)CCc1csc(C)n1
+79,16,CCSC(=O)CCc1csc(C)n1
+79,17,CCSC(=O)CCc1csc(C)n1
+79,18,CCSC(=O)CCCc1ccccc1
+79,19,CCSC(=O)CCCc1ccccc1
+79,20,CCSC(=O)CCCc1ccccc1
+80,0,COc1ccc(C(=O)C=CN(C)C2CCS(=O)(=O)C2)cc1
+80,1,COc1ccc(C(=O)C=CN(C)C2CCS(=O)(=O)C2)cc1
+80,2,COc1ccc(C(=O)C=CN(C)Cc2cccs2)cc1
+80,3,COc1ccc(C(=O)C=CN(C)Cc2cccs2)cc1
+80,4,COc1ccc(C(=O)C=CN(C)Cc2cccs2)cc1
+80,5,COc1ccc(C(=O)Nc2nnc(C3CC(O)C(CO)O3)s2)cc1
+80,6,COc1ccc(C(=O)Nc2nnc(C(=O)O)s2)cc1
+80,7,COc1ccc(C(=O)NCC(=O)Nc2nnc(C)s2)cc1
+80,8,COc1ccc(C(=O)NCC(=O)Nc2nnc(C)s2)cc1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=Cc2cccs2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2)c1
+80,16,COc1ccc(OC)c(C=CC(=O)C=Cc2ccccc2)c1
+80,17,COc1ccc(OC)c(NC(=O)CCC(=O)c2cccs2)c1
+80,18,COc1ccc(OC)c(NC(=O)CCC(=O)c2cccs2)c1
+80,19,COc1ccc(OC)c(NC(=O)CCCC(=O)O)c1
+80,20,CONC(=O)CCc1sc2c(c1C)c(=O)n(C)c(=O)n2C
+81,0,COc1ccc(C(=O)N(C)C2CCN(C(=O)NCc3cccc(OC)c3)C2)cc1
+81,1,COc1ccc(C(=O)N(C)C2CCN(C(=O)NCc3cccc(OC)c3)C2)cc1
+81,2,COc1ccc(C(=O)N(C)C2CCN(C(=O)NCc3cccc(OC)c3)C2)cc1
+81,3,COc1cccc(CNC(=O)N2CCc3cc(NC(=O)c4ccco4)ccc32)c1
+81,4,COc1cccc(NC(=O)CN(c2ccc(N(C)C)cc2)S(=O)(=O)c2cccc3cccnc23)c1
+81,5,COc1cccc(NC(=O)CN(c2ccc(N(C)C)cc2)S(=O)(=O)c2cccc3cccnc23)c1
+81,6,COc1cccc(NC(=O)CN(c2ccc(N(C)C)cc2)S(=O)(=O)c2cccc3cccnc23)c1
+81,7,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,8,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,9,COc1ccccc1NC(=O)Nc1cccc2c(Nc3ccc(C(N)=O)cc3)ncnc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,13,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,14,COCNc1ncc2ncnc(Nc3ccc(C(=O)Nc4cccc(OC)c4)cc3)c2n1
+81,15,COCNc1nc(Nc2ccc(C(=O)O)cc2)c2cc(OC)c(OC)cc2n1
+81,16,COCNC(=O)Nc1ccc(-c2nc3c(c(N(C)Cc4ccccc4)n2)CCN(C(C)=O)C3)cc1
+81,17,COCNC(=O)Nc1ccc(-c2nc3c(c(NCc4ccc(OC)cc4)n2)CCNC3)cc1
+81,18,COCNC(=O)Nc1ccc(-c2nc3c(c(NCc4ccc(OC)cc4)n2)CCNC3)cc1
+81,19,COCNS(=O)(=O)c1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1
+81,20,COCNS(=O)(=O)c1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1
+82,0,Clc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,1,Clc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,2,Clc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,3,Clc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,4,Clc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,5,Clc1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,6,Clc1cccc(-c2ccc(Nc3ccccc3)s2)c1
+82,7,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2ccc(Cn3cccn3)s2)cc1
+82,13,c1ccc(-c2ccc(Cn3cccn3)s2)cc1
+82,14,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+82,15,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+82,16,c1ccc(-c2ccc(-c3ccccc3)s2)cc1
+82,17,c1ccc(SCc2ccc(Cn3cccn3)cc2)cc1
+82,18,c1ccc(SCc2ccc(Cn3cccn3)cc2)cc1
+82,19,c1ccc(SCc2ccc(Cn3cccn3)cc2)cc1
+82,20,c1ccc(SCc2ccc(Cn3cccn3)cc2)cc1
+83,0,CC(C)CCN1CCc2cnn(C)c2CC1=O
+83,1,CC(C)CCN1CCc2cnn(C)c2CC1=O
+83,2,CC(C)CCN1CCc2cn[nH]c2CC1=O
+83,3,CC(C)CCN1CCc2cn[nH]c2CC1=O
+83,4,CC(C)CCN1CCc2cn[nH]c2CC1=O
+83,5,CC(C)CCN1CCc2cn[nH]c2CC1=O
+83,6,CC(C)CCN1CCc2cn[nH]c2CC1=O
+83,7,CC(C)CCN1CCc2cn[nH]c2CC1=O
+83,8,CC(C)Cn1nnc(C(=O)N2CCC(F)(F)C2)n1
+83,9,CC(C)Cn1nnc(C(=O)N2CCC(F)(F)C2)n1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,CCN(CC)Cc1nccnc1OC(C)C
+83,13,CCN(CCC#N)C(=O)c1cccnc1N
+83,14,CCNC(=O)CC1(C#N)CCNC(=O)CC1
+83,15,CCNC(=O)CC1(C#N)CCNC(=O)CC1
+83,16,CCNC(=O)CC1(C#N)CCCN(C)CC1
+83,17,CCNC(=O)CC1(C#N)CCCNCC1
+83,18,CCNC(=O)CC(C#N)c1ccccn1
+83,19,CCNC(=O)CC(C#N)c1ccccn1
+83,20,CCNC(=O)CC(C#N)c1ccccn1
+84,0,CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
+84,1,CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
+84,2,CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
+84,3,CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
+84,4,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,5,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,6,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,7,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)O
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,15,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,16,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,17,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,18,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,19,CCS(=O)(=O)NCc1ccc(Cl)cc1C(F)(F)F
+84,20,CCS(=O)(=O)NCc1ccc(Cl)cc1C
+85,0,O=C(c1cc2c(ccc3ccccc32)o1)N1CCC2(CCN(S(=O)(=O)c3cccnc3)C2)C1
+85,1,O=C(c1cc2c(ccc3ccccc32)o1)N1CCC2(CCN(S(=O)(=O)c3cccnc3)C2)C1
+85,2,O=C(c1cc2c(ccc3ccccc32)o1)N1CCC2(CCN(S(=O)(=O)c3cccnc3)C2)C1
+85,3,O=C(c1cc2c(ccc3ccccc32)o1)N1CCC2(CCN(S(=O)(=O)c3cccnc3)C2)C1
+85,4,O=C(c1cc2c(ccc3ccccc32)o1)N1CCC2(CCN(S(=O)(=O)c3cccnc3)C2)C1
+85,5,O=C(c1c(O)n2c3cc(Cl)ccc3cc2c2ccc(Cl)cc12)N1CCCC1
+85,6,O=C(c1c[nH]c2cc(Br)ccc12)c1c(O)n2c3ccccc3nc2c2cc(Cl)ccc12
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccccc12
+85,12,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,13,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,14,COC1Cc2cc(Br)ccc2OC12CCN(Cc1ccc(C)o1)CC2
+85,15,COC1Cc2cc(Br)ccc2OC12CCN(Cc1ccc(C)o1)CC2
+85,16,COC1Cc2cc(Br)ccc2OC12CCN(Cc1ccc(C)o1)CC2
+85,17,COC1Cc2cc(Br)ccc2OC12CCN(Cc1ccc(C)o1)CC2
+85,18,COC1COC2(CCN(Cc3cc(C)nc4ccc(Cl)cc34)CC2)C1
+85,19,COc1cc2[nH]c(-c3[nH]c4cc(Cl)ccc4c(=O)c3OC)c(CO)c2cc1OC
+85,20,COc1cc2[nH]c(-c3[nH]c4cc(Cl)ccc4c(=O)c3OC)c(CO)c2cc1OC
+86,0,COc1cc2c(c(OC)c1OC)C(=O)c1cccc(OC)c1C2=O
+86,1,COc1cc2c(c(OC)c1OC)C(=O)c1cccc(OC)c1C2=O
+86,2,COc1cc2c(c(OC)c1OC)C(=O)c1cccc(OC)c1C2=O
+86,3,COc1cccc2c1C(=O)c1c(cc(C)c(OC)c1OC)C2=O
+86,4,COc1cccc2c1C(=O)c1c(cc(C)c(OC)c1OC)C2=O
+86,5,COc1cccc2c1C(=O)c1c(cc(C)c(OC)c1OC)C2=O
+86,6,COc1cccc2c1C(=O)c1c(cc(C)c(OC)c1OC)C2=O
+86,7,COc1ccccc1S(=O)(=O)c1ccc(C(=O)N2CCCC2)c(O)c1
+86,8,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(O)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,CC1Cc2ccc(O)cc2C(C)N1S(=O)(=O)c1ccc(C(=O)O)cc1
+86,13,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+86,14,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+86,15,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+86,16,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+86,17,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+86,18,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+86,19,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+86,20,CC1CCCC(C)N1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
+87,0,O=C(Cn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1
+87,1,COc1cccc(-c2nc(NNC(=O)c3ccco3)nc(N(C)C)n2)c1
+87,2,COc1cccc(C=NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
+87,3,COc1cccc(C=NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
+87,4,COc1cccc(C=NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
+87,5,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+87,6,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+87,7,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+87,8,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+87,9,COc1ccccc1C=NNC(=S)NCc1ccc([N+](=O)[O-])cc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1NC(=S)NN=CCC(=O)c1ccccc1
+87,13,COc1c(NC(=O)CC[N+](=O)[O-])c(OC)c2ccoc2c1C=NNC(N)=S
+87,14,COc1c(NC(=O)CCC(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,15,COc1c(NC(=O)CCC(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,16,COc1c(NC(=O)CCC(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,17,CONC(=S)NN=CCCC(=O)c1ccccc1
+87,18,CONC(=S)NN=CCCC(=O)c1ccccc1
+87,19,CONC(=S)NN=CCCC(=O)c1ccccc1
+87,20,CONC(=S)NN=CCCC(=O)c1ccccc1
+88,0,O=C(Cc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)NC(CS)C(=O)Nc1ccc(Br)cc1
+88,1,O=C(CC1CCCN1C(=O)c1cccc(Br)c1)Nc1cccc(S(=O)(=O)Nc2nccs2)c1
+88,2,O=C(CC1CCCN1C(=O)c1cccc(Br)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
+88,3,O=C(CC1CCCN1C(=O)c1cccc(Br)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
+88,4,O=C(CC1c2ccccc2C(=O)N1c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)c1
+88,5,O=C(CC1c2ccccc2C(=O)N1c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1
+88,13,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1
+88,14,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1
+88,15,O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CCC(O)Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,16,O=C1c2ccccc2C(=O)N1CCC(O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,17,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCOc1cccc(C(F)(F)F)c1
+88,18,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCOc1cccc(C(F)(F)F)c1
+88,19,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCOc1cccc(C(F)(F)F)c1
+88,20,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCOc1cccc(C(F)(F)F)c1
+89,0,O=C(NC(=S)Nc1cccc(F)c1)c1cccc(Cl)c1
+89,1,O=C(NC(=S)Nc1cccc(F)c1)c1ccccc1Cl
+89,2,O=C(NC(=S)Nc1cccc(F)c1)c1ccccc1Cl
+89,3,O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1
+89,4,O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1
+89,5,O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1
+89,6,O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(F)cc1
+89,7,O=C(NN=Cc1ccccc1F)C(=Cc1ccccc1)c1ccccc1
+89,8,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,9,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,12,O=C1CNC(=S)N1Cc1ccccc1F
+89,13,O=C1CNC(=S)N1Cc1ccccc1F
+89,14,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,15,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,16,O=C1CN(Cc2ccccc2C(F)(F)F)C(=O)N1
+89,17,O=C1CN(Cc2ccccc2C(F)(F)F)C(=O)N1
+89,18,O=C1NCN(CCC(F)(F)F)C1=O
+89,19,O=C1NCN(CCC(F)(F)F)C1=O
+89,20,O=C1CN(CC(F)(F)F)CC(c2cccc(O)c2)N1
+90,0,COc1ccc2c(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3oc2c1
+90,1,COc1ccc2c(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3oc2c1
+90,2,COc1ccc2c(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3oc2c1
+90,3,COc1ccc2c(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3oc2c1
+90,4,COc1ccc2c(c1)OCCC2=NN(C)C(=O)Oc1ccccc1
+90,5,COc1ccc2c(c1)OCCC2=NN(C)C(=O)Oc1ccccc1
+90,6,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,7,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,8,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,12,COc1ccc(OC(C)C(=O)O)c([N+](=O)[O-])c1
+90,13,COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,14,COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1
+90,15,COc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1
+90,16,COc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1
+90,17,COC1CC2(CCC(c3ccc(O)cc3)N2)N(C(=O)c2ccc(O)cc2)CC1(C)C
+90,18,COC1CCN(C(=O)c2ccc(O)c(O)c2)CC1
+90,19,COC1CCN(C(=O)c2ccc(O)c(O)c2)CC1
+90,20,COC1CCN(C(=O)c2ccc(O)cc2O)CC1
+91,0,O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(C(F)(F)F)c2)oc2cc(O)cc(O)c12
+91,1,O=C(c1ccc(F)c(F)c1)c1nc(O)c2ccc(OCP(=O)(O)O)cc2n1
+91,2,O=C(C1=CC2CCC1C2)c1nc(O)c2ccc(OCc3ccc(F)c(F)c3)cc2n1
+91,3,N=C(CC1CC(O)C2(O)CSCC(O)C2O1)NC(c1cc(-c2ccc(F)cc2)on1)C1CC1
+91,4,N=C(CC1CC(O)C2(O)CSCC(O)C2O1)NC(c1cc(-c2ccc(F)cc2)on1)C1CC1
+91,5,N=C(C#Cc1ccc(OC(F)(F)F)cc1)N1CCCC1C(=O)OC1CCOCC1
+91,6,N=C(C#Cc1ccc(OC(F)(F)F)cc1)N1CCCC1C(=O)OC1CCOCC1
+91,7,N=C(C#Cc1ccc(OC(F)(F)F)cc1)N1CCCC1C(=O)OCc1ccc2ccccc2n1
+91,8,N=C(C#Cc1ccc(F)c(F)c1)N1CCC(OCC(O)CO)C1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(OCC(C#Cc2ccc(F)c(F)c2)S(=O)(=O)c2cccc3ccccc23)cc1
+91,12,CSC(CC(=O)O)C1=CC(Oc2ccc(C(F)(F)F)cc2)c2c(O)cc(O)cc2C1P(=O)(O)O
+91,13,COc1cc(C#CC(CC(=O)O)SC)ccc1OC1OC(CO)C(O)C(O)C1O
+91,14,CSC(C#CC(C)(C)O)=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c2ncccc12
+91,15,CSC(=S)SCCC1OC2C(OC3OC(CO)C(O)C(O)C3O)OC=CC2C(OC(C)=O)C1OC(C)=O
+91,16,CSC(=N)CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+91,17,CSC(=N)CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+91,18,CSC(=N)CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+91,19,CSC(=N)CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
+91,20,CSC(=N)CCCC1CC(O)C(O)C(C(O)CO)O1
+92,0,CCC(CC(=O)Nc1ccc2c(cnn2-c2ccc3ccccc3c2)c1)(c1ccccc1)c1ccccc1
+92,1,CCC(CC(=O)Nc1ccc2c(cnn2-c2cccc(C)c2)c1)(c1ccccc1)c1ccccc1
+92,2,CCC(CC(=O)Nc1ccc2c(cnn2-c2cccc(C)c2)c1)(c1ccccc1)c1ccccc1
+92,3,CCC(CC(=O)Nc1ccc2c(cnn2-c2cccc(C)c2)c1)(c1ccccc1)c1ccccc1
+92,4,CCC(CC(=O)Nc1ccc2c(cnn2-c2cccc(C)c2)c1)(c1ccccc1)c1ccccc1
+92,5,CCC(C(=O)Nc1ccc2nc(CN3CCCCC3)sc2c1)c1cc(F)cc(F)c1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(N)c3)ncn2)c1)c1ccccc1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,12,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)C1(c2ccccc2)CC1
+92,13,CCC(C)n1c(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,14,CCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(CC(C)C)cc1
+92,15,CCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(CC(C)C)cc1
+92,16,CCc1cccc(C(CC)NC(=O)c2cccc(Cn3cncn3)c2)c1
+92,17,CCC(NC(=O)c1cccc(Cc2nncc3ccccc23)c1)c1cccc(-n2cncn2)c1
+92,18,CCN(Cc1cccc(C#N)c1)CC(Cc1ccccc1)NC(=O)c1ccc2[nH]ncc2c1
+92,19,CCN(Cc1cccc(C(F)(F)F)c1)Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1
+92,20,CCN(Cc1cccc(C(F)(F)F)c1)Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1
+93,0,Fc1ccc(C2=NN(c3ccnc(N4CCCC4)n3)C(c3c(F)cccc3F)C2)cc1
+93,1,Fc1ccc(C2=NN(c3ncccn3)C(c3ccccc3N3CCNCC3)C2)cc1
+93,2,Fc1ccc(C2=NN(c3ncccn3)C(c3ccccc3N3CCNCC3)C2)cc1
+93,3,Fc1ccc(C2=NN(c3ncccn3)C(c3ccccc3N3CCNCC3)C2)cc1
+93,4,Fc1ccc(C2=NN(c3ncccn3)C(c3ccccc3N3CCNCC3)C2)cc1
+93,5,Fc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1
+93,6,Fc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1Cl
+93,7,Fc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1Cl
+93,8,Fc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1Cl
+93,9,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCc1ccccc1)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc(CNCCc2c[nH]c3ccccc23)c1O
+93,13,O=C1c2sccc2N(CCCN2CCOCC2)S(=O)(=O)N1Cc1ccccc1
+93,14,Cn1c(CN2CCN(CC(N)=O)CC2)c(C#N)c2ccccc21
+93,15,Cn1c(CN2CCN(CC(N)=O)CC2)c(C#N)c2ccccc21
+93,16,CN1CCCC(N(CCc2ccccn2)C(=S)NCCc2ccccc2)CC1
+93,17,CN1CCCC(N(CCc2ccccn2)C(=S)NCCc2ccccc2)CC1
+93,18,CN1CCCC(N(C)CCCCNc2c3ccccc3nc3ccccc23)CC1
+93,19,CN1CCCC(N(C)CCCCNc2c3ccccc3nc3ccccc23)CC1
+93,20,CN1CCN(CC(C)(C)CNCc2ccccn2)c2ccccc2C1=O
+94,0,O=C(COc1ccc(F)cc1Br)Nc1ccncc1
+94,1,O=C(COc1ccc(F)cc1Br)Nc1ccncc1
+94,2,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,3,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,4,O=C(COc1ccc(F)cc1Cl)NC1CCCCC1
+94,5,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,6,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,7,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,8,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,12,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,13,O=C(NCc1ccco1)c1ccc(OC(F)(F)F)cc1
+94,14,O=C(NCc1ccco1)c1ccc(OC(F)(F)F)cc1
+94,15,O=C(NCc1ccco1)c1ccc(OC(F)(F)F)cc1
+94,16,O=C(NCc1ccco1)c1ccc(OC(F)(F)F)cc1
+94,17,O=C(NCc1ccco1)c1ccc(OC(F)(F)F)cc1
+94,18,O=C(NCc1ccco1)c1ccc(OC(F)(F)F)cc1
+94,19,O=C(NCc1ccco1)Nc1ccc(C(F)(F)F)cc1
+94,20,O=C(NCc1ccco1)Nc1ccc(C(F)(F)F)cc1
+95,0,FC(F)(F)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
+95,1,FC(F)(F)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
+95,2,FC(F)(F)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
+95,3,FC(F)(F)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
+95,4,FC(F)(F)c1ccc(Nc2ncc(Br)cn2)cc1
+95,5,FC(F)(F)c1ccc(Nc2ncc(Br)cn2)cc1
+95,6,NCCC(=O)Nc1ccc(Br)cn1
+95,7,NCCC(=O)Nc1ccc(Br)cn1
+95,8,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,9,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,13,CNC(=O)CNc1ccnc2ccccc12
+95,14,CNC(=O)CNc1ccnc2ccccc12
+95,15,CNC(=O)CNc1ccnc2ccccc12
+95,16,CNC(=O)CNc1ccnc2ccccc12
+95,17,CNC(=O)CNc1ccnc2ccccc12
+95,18,CNC(=O)CSc1nc(C)cc(O)n1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_5.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_5.csv
new file mode 100644
index 0000000000000000000000000000000000000000..80c9f63bbe21ae2de9ddae82b527e399e5036421
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_5.csv
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+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+24,11,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1ccco1
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+26,13,CCCCCCCCOC(=O)C1CCCS1(=O)=O
+26,14,CCCCCCCCOC(=O)C1SC(O)C(O)C1O
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+26,19,CCCCCCC1OC(=O)C(O)CC(O)C=CC(O)C1O
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+35,4,O=C(Cc1ccccc1N1CCN(CCCn2cccn2)CC1)Nc1ccc(Cl)cc1
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+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
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+48,15,O=P(O)(O)CCCO
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+48,17,O=P(O)(O)CCCO
+48,18,O=P(O)(O)CCCO
+48,19,C=CCCP(C)(=O)O
+48,20,C=CCCP(C)(=O)O
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+49,7,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ncccc23)cc1
+49,8,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ncccc23)cc1
+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ncccc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CC(N)C(=O)NCCNCc1ccc(C=Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1
+49,12,CC(N)C(=O)NCCNCc1ccc(C=Cc2ccc(OCCN3CCOCC3)cc2)cc1
+49,13,CC(N)C(=O)NCCNCc1ccc(C=Cc2ccc(OCCN3CCOCC3)cc2)cc1
+49,14,CC(N)C(=O)NCCn1cc(COc2ccc(C=Cc3ccc4ccccc4c3)c(Cl)c2)nn1
+49,15,CC(N)C(=O)NCCn1cc(COc2ccc(C=Cc3ccc4ccccc4c3)c(Cl)c2)nn1
+49,16,CC(N)C(=O)NCCn1cc(COc2ccc(C=Cc3ccc4ccccc4c3)c(Cl)c2)nn1
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+67,7,COC(=O)CCNC(N)=NCCO
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+67,12,COC(=O)CCNC(N)=NO
+67,13,COCC(C)NCC(O)COC(C)C
+67,14,COCC(C)NCC(O)COC(C)C
+67,15,COCCNC(=O)NCCOC(C)C
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+70,1,COc1ccccc1OCC(O)CN(C)C
+70,2,COc1ccccc1OCC(O)CN(C)C
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+70,4,COc1ccccc1OCC(O)P(=O)(O)O
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+70,7,COc1ccccc1NC(=S)NC1CCOCC1
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+70,9,COc1ccccc1NC(=S)NC1CCOCC1
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+70,14,O=C(Nc1cccc2ccccc12)P(=O)(O)O
+70,15,O=C(NCP(=O)(O)O)NC1CCOCC1
+70,16,O=C(NCP(=O)(O)O)NC1CCOCC1
+70,17,O=C(NCP(=O)(O)O)NC1CCOCC1
+70,18,O=C(NCP(=O)(O)O)NC1CCOCC1
+70,19,O=C(NCP(=O)(O)O)NC1CCOCC1
+70,20,O=C(NCP(=O)(O)O)NC1CCOCC1
+71,0,Cn1cc(-c2ccc(Cl)cc2)c(-c2ccccc2)n1
+71,1,Cn1cc(-c2ccc(Cl)cc2)c(-c2ccccc2)n1
+71,2,Cn1cc(-c2ccc(Cl)cc2)c(-c2ccccc2)n1
+71,3,Cn1cc(-c2ccc(Cl)cc2)c(-c2ccccc2)n1
+71,4,Cn1cc(-c2ccc(Cl)cc2)c(-c2ccccc2)n1
+71,5,CN1CCN(c2ccc(-c3ccncc3)cc2)CC1
+71,6,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,14,Cn1c(-c2ccc(Cl)cc2)c[nH]c1=O
+71,15,CN1N=C(c2ccc(Cl)cc2)c2ccccc2CC1=O
+71,16,CN1N=C(c2ccc(Cl)cc2)c2ccccc2CC1=O
+71,17,CN1N=C(c2ccc(Cl)cc2)c2ccccc2CC1=O
+71,18,CN1N=C(c2ccc(Cl)cc2)c2ccccc2CC1=O
+71,19,CN1N=C(c2ccc(Cl)cc2)c2ccccc2CC1=O
+71,20,CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2sccc21
+72,0,COc1cccc(OC)c1O
+72,1,COc1cccc(OC)c1O
+72,2,COc1cccc(OC)c1O
+72,3,COc1ccc2occc2c1OC
+72,4,O=C(O)c1ccccc1Cl
+72,5,O=C(O)c1ccccc1Cl
+72,6,O=C(O)c1ccccc1Cl
+72,7,O=C(O)c1ccccc1Cl
+72,8,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(OC1CSSC1)c1ccccc1
+72,14,O=C(OC1CSSC1)c1ccccc1
+72,15,O=C(OC1CSSC1)c1ccccc1
+72,16,O=C(OC1CSSC1)c1ccccc1
+72,17,O=C(OC1CSSC1)c1ccccc1
+72,18,O=C1CSC(=O)N1
+72,19,O=C1CSC(=O)N1
+72,20,O=C1NC(=S)SC1=CBr
+73,0,CC(C)NCC(O)Cn1cc(C(F)(F)F)cn1
+73,1,CC(C)NCC(O)Cn1cc(C(F)(F)F)cn1
+73,2,CC(C)NCC(O)Cn1cc(C(F)(F)F)cn1
+73,3,CC(C)NCC(O)Cn1cc(C(F)(F)F)cn1
+73,4,CC(C)NCC(O)Cn1ccc(C(F)(F)F)n1
+73,5,CC(C)NCC(O)Cn1ccc(C(F)(F)F)n1
+73,6,CC(CNC(C)(C)C)NC(=O)c1cccnc1
+73,7,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)c1cnccn1
+73,12,CCC(NCC(N)C(=O)O)C(=O)O
+73,13,CCC(NCC(N)C(=O)O)C(=O)O
+73,14,CCC(NCC(N)CO)C12CCCC3OCOC31CC(O)C2C
+73,15,CCCN(CCC)C(=S)NC(=O)NC1CCCC1
+73,16,CCCN(CCC)C(=S)NC(=O)NC1CCCC1
+73,17,CCCN(CCC)C(=S)NC(=O)NC1CCCC1
+73,18,CCCN(CCC)C(=S)NC(=O)NC1CCCC1
+73,19,CCCN(CCC)C(=S)NC(=O)NC1CCCC1
+73,20,CCCN(CCC)C1=NC(NC(C)=O)=NC2(CCCCC2)N1
+74,0,CN1CCN(C(=O)Cc2cccc(-n3ccc(-c4ccccn4)n3)c2)CC1
+74,1,CN1CCN(C(=O)Cc2cccc(-n3ccc(-c4ccccn4)n3)c2)CC1
+74,2,CN1CCN(C(=O)Cc2cccc(-n3ccc(-c4ccccn4)n3)c2)CC1
+74,3,CN1CCN(C(=O)Cc2c[nH]c3ccc(-n4ccnc4)cc23)CC1
+74,4,CN1CCN(C(=O)Cc2c[nH]c3ccc(-n4ccnc4)cc23)CC1
+74,5,CN1CCN(C(=O)Cc2c[nH]c3ccc(-n4cccc4)cc23)CC1
+74,6,CN1CCN(C(=O)Cc2c[nH]c3ccc(-n4cccc4)cc23)CC1
+74,7,CN1CCN(C(=O)Cc2c[nH]c3ccc(-n4cccc4)cc23)CC1
+74,8,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3c(Br)cccc23)CC1
+74,9,CN1CCN(C(=O)Cc2cn(-c3ccccc3)c3cc(Br)ccc23)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,13,CN1CCN(Cc2coc3ccc(N4CCCC4=O)cc3c2=O)CC1
+74,14,Cn1c(=O)n(Cc2cc3ccccc3o2)c2c(NCc3ccccc3)ncnc21
+74,15,Cn1c(=O)n(Cc2nc3ccccc3s2)c2cc(OCc3ccccc3)ccc21
+74,16,Cn1nnnc1SCc1cc(=O)c(NC(=O)c2ccccc2)co1
+74,17,Cn1c(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc2n1Cc1ccccc1
+74,18,Cn1c(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc2n1Cc1ccccc1
+74,19,Cn1c(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc2n1Cc1ccccc1
+74,20,Cn1c(=O)c2cc(NC(=O)c3cc4ccccc4o3)ccc2n1Cc1ccccc1
+75,0,CN(C)CSc1ccccc1F
+75,1,CN(C)CSc1ccccc1F
+75,2,CN(C)CSc1ccccc1F
+75,3,CN(C)CN1CCCc2ccccc2C1
+75,4,CN(C)C=C[N+](=O)[O-]
+75,5,CN(C)C=C[N+](=O)[O-]
+75,6,CNC(=O)Nc1ccccc1S(=O)(=O)c1c(F)cccc1F
+75,7,CNC(=O)Nc1ccccc1F
+75,8,CNC(=O)Nc1ccccc1F
+75,9,CNC(=O)Nc1ccccc1F
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)Nc1ccccc1I
+75,12,CNC(=O)Nc1ccccc1I
+75,13,CNC(=O)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCCCCC1
+75,16,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCCCCC1
+75,17,O=C1NC(=O)C(=CNc2ccccc2F)S1
+75,18,O=C1NC(=O)C(=CNc2ccccc2F)S1
+75,19,O=C1NC(=O)C(=CNc2ccccc2F)S1
+75,20,O=C1NC(=O)C(=CNc2ccccc2F)S1
+76,0,CN(C)c1ccc(CCC(=O)O)cc1
+76,1,CN(C)c1ccc(CCC(=O)O)cc1
+76,2,CNC(=O)CCc1cccc2c1OCO2
+76,3,CNC(=O)CCc1cccc2c1OCO2
+76,4,CNC(=O)CCc1ccccc1
+76,5,CNC(CCc1ccccc1)C(=O)O
+76,6,O=C(C=Cc1ccccc1)CC1SCCCS1
+76,7,O=C(C=Cc1ccccc1)C1SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=c1nc(Cc2ccccc2)ss1
+76,12,O=c1nc(Cc2ccccc2)ss1
+76,13,[N-]=[N+]=CCC1SCCCS1
+76,14,[N-]=[N+]=CC1SCCCS1
+76,15,[N-]=[N+]1CCN(CCCc2ccccc2)CC1
+76,16,[N-]=[N+]1CCN(CCCc2ccccc2)CC1
+76,17,[N-]=[N+]1CCN(CCCc2ccccc2)CC1
+76,18,[N-]=[N+]1CCN(CCCc2ccccc2)CC1
+76,19,[N-]=[N+]1CCN(CCCc2ccccc2)CC1
+76,20,[N-]=[N+]1CCN(CCCc2ccccc2)CC1
+77,0,COC(=O)CCCN1CCC(O)(c2ccccc2Cl)CC1
+77,1,O=C(NCCc1ccccc1Cl)C1CCn2cncc2C1
+77,2,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,3,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,4,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,5,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,6,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,7,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,9,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,16,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,17,O=C(NCCc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
+77,18,O=C(NCCc1ccccc1Cl)c1ccoc1-c1ccccc1
+77,19,O=C(NCCc1ccccc1Cl)C1CSC(c2cccs2)N1
+77,20,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])o1
+78,0,CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)[nH]n1
+78,1,CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)[nH]n1
+78,2,CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)[nH]n1
+78,3,CC(C)(C)OC(=O)NCc1cc(-c2ccc(F)cc2)[nH]n1
+78,4,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,5,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
+78,6,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,7,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,8,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,CC(C)(C)NC(=O)C1CC(O)C(O)C(O)C1
+78,14,CC(C)(C)NC(=O)C1Cc2ccccc2C1O
+78,15,CC(C)(C)NC(=O)C1C(O)c2ccccc2C12CCCCC2
+78,16,CC(C)(C)NC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)cc12
+78,17,CC(C)(C)NC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)cc12
+78,18,CC(C)(C)NC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)cc12
+78,19,CC(C)(C)NC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)cc12
+78,20,CC(C)(C)NC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
+79,0,Cc1cc(C)c(S(=O)(=O)NCCc2ccccn2)cc1C
+79,1,Cc1cc(C)c(S(=O)(=O)NCCc2ccccn2)cc1C
+79,2,Cc1cc(C)c(S(=O)(=O)NCCc2ccccn2)cc1C
+79,3,Cc1cc(C)c(S(=O)(=O)NCCc2ccccn2)cc1C
+79,4,Cc1cc(C)c(S(=O)(=O)NCCc2ccccn2)cc1C
+79,5,Cc1cc(C)c(S(=O)(=O)NCCc2ccccn2)cc1C
+79,6,Cc1cc(C)c2c(CC(=O)O)coc2c1
+79,7,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,8,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,9,CCOC(=O)c1csc(Cc2ccccc2)n1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,13,CCOC(=O)C1=C(C)Oc2ccccc2C1c1ccccc1
+79,14,CCOC(=O)C1=C(C)Oc2ccccc2C1c1ccccc1
+79,15,CC=C(C)C1C=C(C=O)OC(C)C1
+79,16,CC=C(C)c1nn2c(nc1=O)c(C)nc1ccccc12
+79,17,C=C1CCCC(C)CC(C)(C)C1CC=Cc1ccccc1
+79,18,C=C1CCCC2(C)CC(=O)CC2CC1C=CC(=O)O
+79,19,C=C1CCCC2(C)CC(=O)CC2CC1C=CC(=O)O
+79,20,C=C1CCC2OC2(C)CCC1C=CC=O
+80,0,COc1ccc(OC)c(C(=O)CNC(=O)c2cccs2)c1
+80,1,COc1ccc(OC)c(C(=O)CNC(=O)c2cccs2)c1
+80,2,COc1ccc(OC)c(C(=O)CNC(=O)c2cccs2)c1
+80,3,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,4,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,5,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,6,COc1ccc(OC)c(C(=O)C=Cc2cccs2)c1
+80,7,COc1ccc(OC)c(C=CC(=O)c2cccs2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(N)N2CCCCCCC2)c1
+80,14,COc1ccc(OC)c(C=CC(=O)C=C(N)N2CCCCCCC2)c1
+80,15,COc1ccc(OC)c(C=CC(=O)C=C(N)N2CCCCCCC2)c1
+80,16,COc1ccc(Br)c(C(=O)NCCCN(C)C)c1
+80,17,COc1ccc(NC(=O)CC2SC(=N)NC2=O)c(C(=O)O)c1
+80,18,COc1ccc(NC(=O)CC2SC(=N)NC2=O)c(C(=O)O)c1
+80,19,COc1ccc(NC(=O)CC2SC(=N)NC2=O)c(C(=O)O)c1
+80,20,COc1ccc(NC(=O)CC2SC(=O)C=C2N)c(C(=O)O)c1
+81,0,COc1cccc(NC(=O)Nc2ccc(-c3nccc(N4CCC(O)CC4)n3)cc2)c1
+81,1,COc1cccc(NC(=O)Nc2ccc(-c3nccc(N4CCC(O)CC4)n3)cc2)c1
+81,2,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CCNC4)cc2)c1
+81,3,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CCNC4)cc2)c1
+81,4,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CCNC4)cc2)c1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CCNC4)cc2)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CCNC4)cc2)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CNC4)cc2)c1
+81,8,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(N5CCC(O)CC5)n3)CNC4)cc2)c1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)CC4)n2)CNC3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(N(C)C)cc2)c2c(N)ncnc12
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(N(C)C)cc2)c2c(N)ncnc12
+81,13,COCCN1CCC(NC(=O)c2ccc(Oc3ncccn3)cc2)C1=O
+81,14,COCCN1CCC(NC(=O)c2ccc(Oc3ncccn3)cc2)C1=O
+81,15,COCCN1CCC(NC(=O)c2ccc(OC)c(NC(=O)c3cc(Cl)cc(Cl)c3)c2)C1
+81,16,COCCN1CCC(NC(=O)c2ccc(OC)c(NC(=O)c3cc(Cl)cc(Cl)c3)c2)C1
+81,17,COCCN1CCC(NC(=O)c2ccc(OC)c(NC(=O)c3cc(Cl)cc(Cl)c3)c2)C1
+81,18,COCCN1CCC(NC(=O)c2ccc(OC)c(NC(=O)c3cc(Cl)cc(Cl)c3)c2)C1
+81,19,COCCn1c2cc(OC)ccc2c(=O)n1C(=N)Nc1ccc(C(=O)OC)cc1
+81,20,COCCn1c2cc(OC)ccc2c(=O)n1C(=N)Nc1ccc(C(=N)N)cc1
+82,0,COc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,1,COc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,2,COc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,3,COc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,4,COc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,5,COc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,6,COc1cccc(-c2cc(-c3ccccc3)[nH]n2)c1
+82,7,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,8,c1ccc(-c2cc(Cn3ccnc3)on2)cc1
+82,9,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,13,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,17,c1ccc(Nc2nc3ncnc-3c(-c3ccccc3)[nH]2)cc1
+82,18,c1ccc(Nc2nc3ncnc-3c(-c3ccccc3)[nH]2)cc1
+82,19,c1ccc(Nc2nc3ncnc-3c(-c3ccccc3)[nH]2)cc1
+82,20,c1ccc(NC2N=C(c3ccccc3)Nc3ccsc32)cc1
+83,0,CC(C)CN1CCC(C(=O)n2ccnc2)CC1
+83,1,CC(C)CN1CCC(C(=O)n2ccnc2)CC1
+83,2,CC(C)CN1CCCC(C)(C(=O)O)C2(CCCNC23CCCCN3)C1
+83,3,CC(C)CN1CCCC(C)(C(=O)O)C2(CCCNC23CCCCN3)C1
+83,4,CC(C)CN1CCCC(C)(C(=O)O)C2(CCCNC23CCCCN3)C1
+83,5,CC(C)CN1CCCC(C)(C(=O)O)C2(CCCNC23CCCCN3)C1
+83,6,CC(C)CN1CCCC(C)(C(=O)O)C2(CCCNC23CCCCN3)C1
+83,7,CC(C)CN1CCCC(C)(C(=O)O)C2(CNCCC23CCNCC3)C1
+83,8,Cc1nonc1CC(=O)NC1CC1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)C2CC2)s1
+83,12,CCCc1nnc(NC(=O)C2CC2)s1
+83,13,CCCc1nnc(NC(=O)C2CC2)s1
+83,14,CCCc1nnc(NC(=O)C2CC2)s1
+83,15,C=CCN(Cc1csnn1)C(=O)C1=COCCO1
+83,16,C=CCN1C(=O)C(C(=O)NC2CC2)C(=O)N(C)C1=O
+83,17,C=CCN1C(=O)C(C(=O)NC2CC2)C(=O)N(C)C1=O
+83,18,C=CCn1c(=S)[nH]c2nccnc2c1=O
+83,19,C=CCN1CC[N+](C)([O-])CC1
+83,20,C=CCN1CC[N+](C)([O-])CC1
+84,0,Cc1nn(C)c(C)c1OCc1ccc(C(F)(F)F)cc1
+84,1,Cc1nn(C)c(C)c1OCc1ccc(C(F)(F)F)cc1
+84,2,CCS(=O)(=O)Nc1cccc(C(F)(F)F)c1C
+84,3,CCS(=O)(=O)Nc1cccc(C(F)(F)F)c1C
+84,4,CCS(=O)(=O)Nc1cccc(C(F)(F)F)c1Cl
+84,5,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,14,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,15,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,16,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,17,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,18,CCNC(=O)OCc1ccc(Cl)cc1Cl
+84,19,CCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=Nc1cccc(C(F)(F)F)c1
+84,20,CCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=Nc1cccc(C(F)(F)F)c1
+85,0,COc1ccc(-c2c[nH]nc2-c2c[nH]c3nccc(O)c23)cc1OC
+85,1,COc1ccc2c(-c3n[nH]cc3-c3ccc(OC)c(OC)c3)c[nH]c2c1
+85,2,COc1ccc2c(c1)CCC1(CCN(Cc3ccc4ccccc4n3)CC1)O2
+85,3,COc1ccc2c(c1)CCC1(CCN(Cc3ccc4ccccc4n3)CC1)O2
+85,4,COc1ccc2c(c1)CCC1(CCN(Cc3ccc(C)o3)CC1)O2
+85,5,COc1ccc2c(c1)CCC1(CCN(Cc3ccc(C)o3)CC1)O2
+85,6,COc1ccc2c(c1)CCC1(CCN(Cc3ccc(C)o3)CC1)O2
+85,7,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCC(c2c[nH]c3ccccc23)CC1
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C1CCOC2(C1)CC1(CCN(C3CCCCC3Cl)CC1)NC2CO
+85,12,O=C1CCOC2(C1)CC1(CCN(C3CCCCC3Cl)CC1)NC2CO
+85,13,O=C1Cc2occ(-c3c[nH]c4ccc(Br)cc34)c2C2(Nc3ccccc3C2O)O1
+85,14,O=C1Cc2occ(-c3c[nH]c4ccc(Br)cc34)c2C2(Nc3ccccc3C2O)O1
+85,15,O=C1Cc2occ(-c3c[nH]c4ccc(Br)cc34)c2C2(Nc3ccccc3C2O)O1
+85,16,O=C1OCc2c(oc3c2cc(-c2c[nH]c4ccccc24)c2ccccc23)C1(O)c1ccc(Cl)cc1
+85,17,O=C1OCc2c(oc3c2cc(CBr)c2ccccc23)C12Cc1cc(Br)ccc1N2
+85,18,O=C1OCc2c(oc3c2cc(CBr)c2ccccc23)C12Cc1cc(Br)ccc1N2
+85,19,O=c1oc2cc(Br)c(OCc3cc4c(cc3Cl)no[n+]4[O-])cc2s1
+85,20,O=c1oc2cc(Br)c(Br)c(Br)c2s1
+86,0,Cc1cc(-c2ccc(C(=O)O)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
+86,1,Cc1cc(-c2ccc(C(=O)O)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
+86,2,Cc1cc(-c2ccc(C(=O)O)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
+86,3,Cc1cc(-c2ccc(C(=O)O)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
+86,4,COc1ccccc1S(=O)(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
+86,5,COc1ccccc1S(=O)(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
+86,6,COc1ccccc1S(=O)(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
+86,7,COc1ccccc1S(=O)(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
+86,8,COc1ccc2c(c1)CCN(S(=O)(=O)c1ccccc1OC)C2c1ccc(C)cc1
+86,9,COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(=O)(=O)c1ccccc1OC)CC2
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,14,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,15,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,16,COc1ccccc1SC1Cc2ccccc2C=C(C(=O)O)c2ccc(C)cc21
+86,17,COc1ccc2c(c1)S(=O)(=O)c1ccc(C(=O)O)cc1C2=O
+86,18,C=C1C(=O)C2(CC(C)C3c4ccc(O)cc4C(C)C=CCC3C2)C(c2ccc(O)cc2)(c2ccc(O)cc2)C12CC(C)OC2c1ccc(O)cc1
+86,19,C=C1C(=O)C2(CCC3CC=C(c4ccc(O)cc4)c4ccc(O)cc4CC3(C)C2)C(c2ccc(O)cc2)(c2ccc(OC)cc2)C12c1c(O)cc(O)cc1OC2c1ccc(O)cc1
+86,20,C=C1C(=O)C2(C3=CC(=O)C(C)=CC3OC2C)C(C)(C)C1(c1ccc(OC)cc1)c1ccc2c(c1)COCO2
+87,0,COc1cccc(NC(=O)CC(C)=NNC(N)=S)c1
+87,1,COc1cccc(NC(=O)CC(C)=NNC(N)=S)c1
+87,2,COc1cccc(NC(=O)CC(C)=NNC(N)=S)c1
+87,3,COc1cccc(NC(=O)CC(C)=NNC(N)=S)c1
+87,4,COc1ccccc1NC(=O)CC(C)=NNC(N)=S
+87,5,COc1ccccc1NC(=O)CC(C)=NNC(N)=S
+87,6,COc1ccccc1NC(=O)CC(C)=NNC(N)=S
+87,7,COc1ccccc1NC(=S)NN=Cc1ccc(C(C)C)cc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1c(NC(=O)CC[N+](=O)[O-])c(OC)c2ccoc2c1C=NNC(N)=S
+87,13,COc1nc(NCCC(=NO)c2ccccc2)nc(Oc2ccc([N+](=O)[O-])cc2)n1
+87,14,COc1nc(NCCC(=NO)c2ccccc2)nc(Oc2ccc([N+](=O)[O-])cc2)n1
+87,15,O=C1NC(=S)SC1=CC=Cc1ccc([N+](=O)[O-])cc1
+87,16,O=C1NC(=S)SC1=CC=Cc1ccc([N+](=O)[O-])cc1
+87,17,O=C1NC(=S)SC1=CC=Cc1ccc([N+](=O)[O-])cc1
+87,18,O=c1nc(NCc2ccccc2)[nH]c(NN=Cc2ccc([N+](=O)[O-])cc2)n1
+87,19,O=c1nc(NN=CC=Cc2ccccc2)[nH]c(Nc2ccccc2)n1
+87,20,C=CCn1c(=NC(=O)CC[N+](C)(C)C)sc2cc([N+](=O)[O-])ccc21
+88,0,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2C2CCCCC2)CC1
+88,1,O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCC(CCc4ccccc4)CC3)ccc21)Nc1cccc(Cl)c1
+88,2,O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCC(CCc4ccccc4)CC3)ccc21)Nc1cccc(Cl)c1
+88,3,O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCC(CCc4ccccc4)CC3)ccc21)Nc1cccc(Cl)c1Cl
+88,4,O=C(CN1C(=O)CCc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc21)Nc1cccc(Cl)c1Cl
+88,5,O=C(CN1C(=O)CCc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc21)Nc1cccc(Cl)c1Cl
+88,6,O=C(CN1C(=O)CCCC1c1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)NC2CCC(O)CC2)cc1
+88,7,O=C(CN1C(=O)CCCC1c1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)NCc2ccco2)cc1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2noc(C(F)(F)F)n2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1
+88,13,O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(Br)c4)ccc23)CC1
+88,14,O=C1NC(c2ccc(C(F)(F)F)cc2)(c2cccc(C(F)(F)F)c2)C(=O)N1Cc1cc(=O)oc2cc(O)ccc12
+88,15,O=C1NC(c2ccc(C(F)(F)F)cc2)(c2cccc(C(F)(F)F)c2)C(=O)N1Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
+88,16,O=C1N=C(N2CCCC2C(=O)O)SC1=Cc1ccc(OCc2ccccc2C(F)(F)F)cc1OS(=O)(=O)c1cccc(Cl)c1
+88,17,O=C1N=C(N2CCCC2C(=O)O)SC1=Cc1ccc(OCc2ccccc2C(F)(F)F)cc1OS(=O)(=O)c1cccc(Cl)c1
+88,18,[N-]=[N+]=NC(CC(=O)O)C(=O)Nc1cccc(-c2c3cc(C(=O)NO)c(=O)cc-3oc3ccc([N+](=O)[O-])cc23)c1
+88,19,[N-]=[N+]=NC(CC(=O)O)C(=O)Nc1cccc(-c2c3cc(Br)c(=O)cc-3oc3cc(O)ccc23)c1C(=O)O
+88,20,[N-]=[N+]=NC(CC(=O)O)C(=O)Nc1cccc(-c2c3cc(Br)c(=O)cc-3oc3cc(O)ccc23)c1C(=O)O
+89,0,O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(O)(c2cccnc2)CC1
+89,1,O=C(NN=Cc1ccccc1O)Nc1cccnc1
+89,2,O=C(NN=Cc1ccccc1O)Nc1ccc(F)cc1
+89,3,O=C(NN=Cc1ccccc1O)Nc1ccc(F)cc1
+89,4,O=C(NN=Cc1ccccc1O)Nc1ccc(F)cc1
+89,5,O=C(NN=Cc1ccccc1O)Nc1ccc(F)cc1
+89,6,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,7,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,12,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,13,O=C1NCCN1CC(O)c1cccc(Cl)c1
+89,14,O=c1[nH]c2ccccc2n1CC(O)c1cccc(Cl)c1
+89,15,O=c1sc2ccccc2n1CC(O)c1ccccc1F
+89,16,O=C(Nc1cccc(Cl)c1)C1CSC(=O)N1P
+89,17,O=C1CN(Cc2cccc([N+](=O)[O-])c2)N1
+89,18,O=C1CN(Cc2cccc([N+](=O)[O-])c2)N1
+89,19,O=C1CN(Cc2cccc([N+](=O)[O-])c2)N1
+89,20,O=c1[nH]c(=S)n(Cc2cccc([N+](=O)[O-])c2)o1
+90,0,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)CC2)cc1
+90,1,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)CC2)cc1
+90,2,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)CC2)cc1
+90,3,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)CC2)cc1
+90,4,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)CC2)cc1
+90,5,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)CC2)cc1
+90,6,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,7,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,8,COc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
+90,9,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,12,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,13,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,14,COc1ccc(OP(=O)(Oc2ccc(C)cc2)OC(C)C)cc1
+90,15,COc1ccc(OP(=O)(Oc2ccc([N+](=O)[O-])cc2)OC2CCOCC2)cc1
+90,16,COC1=CC2(CC3(CCCN3)C(C)(C)CC2O)C2(C=COC2c2ccc(O)cc2)c2oc3ccc(O)cc3c21
+90,17,COC1=CC2(COc3cc(O)c(O)cc3C2=O)C2(C=COC2c2ccc(O)cc2)c2cc(OC)c(OC)c(OC)c21
+90,18,COC1=CC2(COc3cc(O)c(O)cc3C2=O)C2(C=COC2c2ccc(O)cc2)c2c1c(=O)oc1ccc(O)cc21
+90,19,COC1=CC(=O)OC2(C=C(OC)c3c(c4cc(O)ccc4oc3=O)C23C(O)CC2(OC(C)(O)OOC2C)[NH+]3C)O1
+90,20,COC1=COC2(OC1=O)C(O)=C(OC)c1c(c(=O)oc3cc(O)ccc13)C21C(O)CC2(OC(C)(O)OOC2C)[NH+]1C
+91,0,CS(=O)(=O)c1ccc(C#Cc2cnc(OC(c3ccc(F)cc3)C(F)(F)F)nc2)cc1
+91,1,CS(=O)(=O)c1ccc(C#Cc2cnc(OC(c3ccc(F)cc3)C(F)(F)F)nc2)cc1
+91,2,CS(=O)(=O)c1ccc(C#Cc2cnc(OC(c3ccc(F)cc3)C(F)(F)F)nc2)cc1
+91,3,CS(=O)(=O)c1ccc(C#Cc2cnc(OC(c3ccc(F)cc3)C(F)(F)F)nc2)cc1
+91,4,CS(=O)(=O)c1ccc(C#Cc2cnc(OC(c3ccc(F)cc3)C(F)(F)F)nc2)cc1
+91,5,CS(=O)(=O)c1ccc(C#Cc2cnc(OC(c3ccc(F)cc3)C(F)(F)F)nc2)cc1
+91,6,CS(=O)(=O)c1ccc(C#Cc2cnc(OC(c3ccc(F)cc3)C(F)(F)F)nc2)cc1
+91,7,CS(=O)(=O)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2Oc2ccc(F)c(F)c2)cc1
+91,8,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,12,O=P(O)(O)C(F)(F)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2)cc1
+91,13,O=P(O)(O)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)c3c2=NC2(CCOCC2)N=3)cc1
+91,14,O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(CC(O)P(=O)([O-])O)C(O)C(O)C1O
+91,15,O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(CC(O)P(=O)([O-])O)C(O)C(O)C1O
+91,16,O=P([O-])(O)C(O)(CC1C[NH+]([O-])C2OCC(O)C(OO)C12)P(=O)(O)O
+91,17,O=P([O-])(O)C(O)(CC1CC[n+]2cc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3cc21)P(=O)(O)O
+91,18,O=P([O-])(O)C(O)(CC1CC[n+]2cc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3cc21)P(=O)(O)O
+91,19,C[N+]1(C)CC=C(CC(O)(P(=O)([O-])O)P(=O)(O)OCC2OC(O)C(O)C(O)C2O)C1
+91,20,O=P([O-])(O)C(O)(CC1=CC2CC(OC3OC(CO)C(O)C(O)C3O)C[NH+]2C1)P(=O)(O)O
+92,0,CC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(F)(F)F)n[nH]3)c2)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_6.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_6.csv
new file mode 100644
index 0000000000000000000000000000000000000000..38a787ec0fd4158563ef95407469f89b65f982e6
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_6.csv
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+81,20,CCCCCCCCNC(=O)CCC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(N)=O
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+82,1,c1cc2c(ccc3cn[nH]c32)s1
+82,2,c1ccc2c(c1)ccc1ccsc12
+82,3,c1ccc2c(c1)ccc1ccsc12
+82,4,c1ccc2c(c1)ccc1ccsc12
+82,5,c1ccc(-c2csc3[nH]ncc23)cc1
+82,6,c1ccc(-c2csc(-n3cccn3)c2)cc1
+82,7,c1ccc(-c2csc(-n3cccn3)c2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,12,c1ccc(-c2nc(Cn3ccnc3)cs2)cc1
+82,13,c1ccc(C2(c3ccc(Cn4ccnc4)cc3)CCCCC2)cc1
+82,14,COc1cccc(-c2ccc(C=CC(=O)O)cc2)c1
+82,15,COc1cccc(-c2ccc(C=CC(=O)O)cc2)c1
+82,16,COc1cccc(Cc2cnc(NC(=O)Cc3ccccc3)s2)c1
+82,17,COc1cccc(CCC(COc2ccccc2)Cn2ccnc2)c1
+82,18,COc1cccc(CCC(COc2ccccc2)Cn2ccnc2)c1
+82,19,N#Cc1cccc(C(CCCNCc2cccs2)(c2ccccc2)c2ccccc2)c1
+82,20,N#Cc1cccc(CC(CCCNC(=O)c2ccccc2)C(=O)O)c1
+83,0,Cc1nnn(-c2cnccc2Cl)n1
+83,1,Cc1nnn(C(=S)N2CCCCCC2)n1
+83,2,Cc1nnn(C(=S)N2CCCCCC2)n1
+83,3,Cc1nnc(N(C)c2ncccc2F)s1
+83,4,Cc1nnc(N(C)c2ncccc2F)s1
+83,5,Cc1nnc(NC(=O)c2cncc(F)c2)s1
+83,6,Cc1nnc(NC(=O)c2cncc(F)c2)s1
+83,7,Cc1nonc1CN(C)C(=O)c1ccncc1
+83,8,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,9,Cc1nonc1CN(C)C(=O)c1cnccc1Cl
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)C2CC2C)s1
+83,12,CCCc1nnc(NC(=O)CC(C)(C)C)s1
+83,13,CCCc1nnc(NC(=O)CC(C)(C)C)s1
+83,14,CCCCc1nnc(NC(=O)CC(C)(C)C)s1
+83,15,CCCCCCCCC(=O)NCC(C)(C)N1CCOCC1
+83,16,CCCCCCCCCC(=O)NCC(C)(C)CO
+83,17,CCCCCCCCCCCC(=O)NC(CO)C(O)c1ccccc1F
+83,18,CCCCCCCCCCCCCC(=O)NCC(F)(F)F
+83,19,CCCCCCCCCCCCCCCC(=O)NCC(F)(F)F
+83,20,CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
+84,0,Cc1nn(C)c(Cl)c1[N+](=O)[O-]
+84,1,Cc1nn(C)c(Cl)c1[N+](=O)[O-]
+84,2,Cc1nn(C)c(Cl)c1[N+](=O)[O-]
+84,3,CCS(=O)(=O)n1c(Cl)cnc1C
+84,4,CCS(=O)(=O)Nc1ccc(Cl)c(Cl)c1
+84,5,CCS(=O)(=O)Nc1ccc(Cl)c(Cl)c1
+84,6,CCS(=O)(=O)Nc1ccc(Cl)cc1C
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCNC(=O)Oc1cc(C)c(Cc2ccc(Cl)cc2)cc1C
+84,12,CCNC(=O)OCc1ccc(Cl)cc1Cc1ccc(Cl)cc1
+84,13,CCNC(=O)OCc1ccc(Cl)cc1CCC(C)(C)O
+84,14,CCNC(=O)OCCCc1ccc(Cl)cc1Cl
+84,15,CCNC(=O)OCCCCCc1ccc(Cl)cc1Cl
+84,16,CCOC(=O)NCCCC(C)(C)c1cc(OC)c(OC)c(OC)c1
+84,17,CCOC(=O)NCCCCC(C)(O)c1ccc(Cl)c(Cl)c1
+84,18,CCOC(=O)CNC(=O)CCCCCCC(=O)OC
+84,19,CCOC(=O)CCCOc1ccc(CCC(=O)O)cc1Cl
+84,20,CCCOCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O
+85,0,O=C1Nc2[nH]c3cc(Cl)ccc3c2C2CCCCC12
+85,1,O=C1CCc2c([nH]c3cc(Br)ccc23)N1
+85,2,O=c1[nH][nH]c2c1[nH]c1ccc(Br)cc12
+85,3,O=c1c2ccc3ccccc3c2[nH]n1N=Nc1ccc(Br)cn1
+85,4,O=c1c2ccc3ccccc3c2[nH]n1N=Nc1ccc(Br)cn1
+85,5,O=C1CN=C(Oc2ccc(Cl)cc2Cl)c2cc(Br)ccc2N1
+85,6,O=C1CN=C(Oc2ccc(Cl)cc2Cl)c2cc(Br)ccc2N1
+85,7,O=C1CN=C(Oc2ccc(Cl)cc2Cl)c2cc(Br)ccc2N1
+85,8,O=C(OC1N=C(c2ccc(Cl)cc2)c2cc(Cl)ccc2-n2c(O)nnc21)c1ccco1
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCc2ccccc21
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+85,12,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
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+85,14,O=C(COC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)c1ccc(-c2cccc(Cl)c2)o1
+85,15,O=C(COc1nc2ccccc2cc1-c1ccc(Cl)cc1)NN1C(=O)C2CCCCC2C1=O
+85,16,O=C(COc1nc2ccccc2cc1Cc1ccc(Cl)cc1)NN1C(=O)C2CCCCC2C1=O
+85,17,O=C(O)CC1COCC2CN(Cc3cc4cc(Cl)ccc4o3)CCC12
+85,18,O=C(O)CC1Cc2ccc(O)cc2OC1c1c(CCO)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
+85,19,O=C(O)CC1Cc2ccccc2OC1c1c(CCOc2ccc(Cl)cc2)c2ccccc2n1Cc1cccc(Cl)c1
+85,20,O=C(O)CCCc1c(CC2C(=O)Nc3ccc(OCc4ccc5ccccc5n4)cc32)oc2ccccc12
+86,0,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,1,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,2,CN1CCCc2cc3c(cc21)C(=O)c1ccccc1-3
+86,3,CC1CNc2cc3c(cc2C1)C(=O)c1ccccc1-3
+86,4,CC1CNc2cc3c(cc2C1)C(=O)c1ccccc1-3
+86,5,CC1CNc2cc3c(cc2C1)C(=O)c1ccccc1-3
+86,6,CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
+86,7,CC1C2CNCC1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
+86,8,CC1CC(C(=O)O)N2C(=O)C(CN(C)C)C2C1
+86,9,CC1CC(C(=O)O)N2C(=O)C(CN(C)C)C2C1
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+86,12,COc1ccccc1S(=O)(=O)N1CCCC1c1ccc(C(=O)O)cc1
+86,13,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CC(C)C2)cc1
+86,14,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CC(C)C2)cc1
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+86,18,COc1ccccc1C#Cc1ccc(C2C(CO)N3C(=O)CN(C(=O)Cc4ccccc4)CC23)cc1
+86,19,COc1ccccc1C#Cc1ccc(C2C(CO)N3C(=O)CN(C(=O)Cc4ccccc4)CC23)cc1
+86,20,COc1ccccc1C#Cc1ccc(C2C(CO)N3C(=O)CN(C(=O)CC(C)C)CC23)cc1
+87,0,O=C1Nc2ccccc2N(c2ccccc2)N1O
+87,1,O=C1Nc2ccccc2N(c2ccccc2)N1O
+87,2,O=C1N(C(=S)S)CCN1c1ccccc1
+87,3,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,4,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,5,O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1
+87,6,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1(N2CCCC2)CCCCC1
+87,7,COc1ccccc1N=C(S)NNC(=O)c1ccc(Cl)cc1
+87,8,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,9,COc1ccccc1N=C(S)NNC(=O)Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=S)NCCc1ccccc1
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+87,14,COc1c(C)cccc1C=NNC(=O)CC(N)CCN
+87,15,COc1ccccc1C=CC(=O)CC(NCCc1ccccc1)C(=O)NC(C)(C)C
+87,16,COc1ccccc1CCNC(=O)CCC(=O)NN=Cc1ccc(O)cc1
+87,17,COc1ccccc1CCNC(=O)CCCCC(=O)NCC(C)(C)CCC(=O)O
+87,18,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCNC(=O)CCCCc1ccccc1OC
+87,19,COc1ccccc1CCCCCCCCCCC(=O)NCC(O)c1ccc(O)c(O)c1
+87,20,CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
+88,0,O=C1CC2(CN(c3cccc(Br)c3)C(=O)CN2C(=O)c2cccc(F)c2)C(=O)N1
+88,1,O=C1CC2(CN(c3cccc(Br)c3)C(=O)CN2Cc2ccccc2F)C(=O)N1
+88,2,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3cccc(Cl)c3)oc2c1
+88,3,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3cccc(Cl)c3)oc2c1
+88,4,O=C1C2C3CCC(O3)C2C(=O)N1c1ccc2nc(-c3cccc(C(F)(F)F)c3)oc2c1
+88,5,O=C1C2ON=C(c3ccc(Br)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
+88,6,O=C1C2CN(C3CCC(CO)CC3)CC2C(=O)N1c1cccc(C(F)(F)F)c1
+88,7,O=C1N(Cc2cccc(Br)c2)C(=O)C2(CCN(Cc3ccccc3C(F)(F)F)CC2)C12CCC(c1nnc(-c3ccc(F)cc3)[nH]1)CC2
+88,8,O=C(c1ccc(Br)o1)N1CC2C(=O)N(Cc3cccc(C(F)(F)F)c3)C(=O)C2C1
+88,9,O=C(O)c1cccc2c1C(=O)N(CCC(=NNc1cccc(Cl)c1)c1ccc3c(c1)OCO3)C2=O
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCc1ccc(OCc2c(Cl)cccc2Cl)cc1
+88,12,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCc1ccc(Oc2ccccc2Cl)cc1
+88,13,O=C(O)COc1ccc(CCNC(=O)CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1Cl
+88,14,O=C(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
+88,15,O=C(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
+88,16,O=C(CCCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
+88,17,O=C(CCCCCCC(=O)NN=Cc1cccc(C(=O)O)c1O)NN=Cc1cccc(C(=O)O)c1
+88,18,O=C(CCCCCCC(=O)NN=Cc1cccc(C(=O)NCCCN2C(=O)CCC2O)c1)NO
+88,19,O=CCCCCCCC(=O)NN=Cc1cccc(C(=O)NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)c1
+88,20,CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
+89,0,CN1CCN(C(=S)N(C)c2ccccc2)CC1
+89,1,O=C1NCCN1S(=O)(=O)c1c(Cl)cccc1Cl
+89,2,O=C1NCCN1c1ccccc1Cl
+89,3,O=C1NCCN1c1ccccc1Cl
+89,4,O=c1[nH]c2ccccc2n1-c1ccccc1Cl
+89,5,O=C1NCCN1c1cccc([N+](=O)[O-])c1
+89,6,O=C1NCCN1C(c1ccccc1)c1c(F)cccc1Cl
+89,7,O=C1NCCN1C(c1ccccc1)c1ccccc1F
+89,8,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,9,O=c1[nH]c2ccccc2n1Cc1ccccc1Cl
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1ccccc1O
+89,12,O=C1CNC(=S)N1Cc1cccc(C(F)(F)F)c1
+89,13,O=C(Nc1nnc(C(F)(F)F)s1)OCc1cccc(C(F)(F)F)c1
+89,14,O=C(Nc1nnc(CC(F)(F)F)s1)OCc1cccc(Cl)c1
+89,15,O=C(NCC(Cc1ccccc1)c1cccc(F)c1)Nc1c(Cl)cccc1Cl
+89,16,O=C(NCC(Cc1ccccc1)c1ccc(OC(F)(F)F)cc1)NCC(F)(F)F
+89,17,O=C(NCCc1ccccc1)NCCC(c1ccccc1F)P(=O)(O)O
+89,18,O=C(NCCC(Cc1ccccc1)C(=O)NO)c1ccccc1F
+89,19,O=C(NCCCCC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O)OCc1ccccc1
+89,20,O=C(CCCCCNC(=O)Nc1cccc(C(F)(F)F)c1)NO
+90,0,CC1CCN(S(=O)(=O)O)CC1
+90,1,CC1N(S(=O)(=O)c2ccc(Cl)cc2)CC(O)C(O)([N+](=O)[O-])C1(O)[N+](=O)[O-]
+90,2,COc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(O)([N+](=O)[O-])C2
+90,3,COc1ccc2c(c1)NCC(O)([N+](=O)[O-])C2
+90,4,COc1ccc2c(c1)NCCC2(O)[N+](=O)[O-]
+90,5,COc1ccc2c(c1)C(O)C1(CCC(O)CC1)N2
+90,6,COc1ccc2c(c1)C(OC)C1(CCC(O)CC1)N2S(=O)(=O)c1ccccc1
+90,7,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
+90,8,COc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
+90,9,COc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1OC
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC(C(=O)O)c2ccc(O)cc2)cc1
+90,12,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,13,COc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1
+90,14,COc1ccc(OCC(=O)OC(C)c2ccc3ccccc3c2)cc1
+90,15,COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1
+90,16,COc1ccc(C(=O)OCC(=O)c2ccc(O)c(OC)c2)cc1
+90,17,COc1ccc(COC(=O)C(C)c2ccc(O)cc2)cc1
+90,18,COc1ccc(COC(=O)C(Cc2ccc(O)cc2)N2C(=O)c3ccccc3C2=O)cc1
+90,19,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1
+90,20,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1
+91,0,CSc1cc(O)n2c(Sc3ccc(F)cc3)nnc2n1
+91,1,CSc1cc(O)n2c(Sc3ccc(F)cc3)nnc2n1
+91,2,CSc1cc(O)n2c(SCc3ccc(F)cc3)nnc2n1
+91,3,COc1ccc2c(c1)S(=O)(=O)N=C(c1c(SC)nc3nncn3c1O)N2
+91,4,CSc1nc(SC)c2c(-c3ccc(OC(F)(F)F)cc3)noc2n1
+91,5,COC1C(OC(=O)c2cnc(SC)nc2SC)c2ccc(F)cc2OC1(C)C
+91,6,CSC(=S)SC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
+91,7,CSC(=S)SC1OC(COC(=O)c2ccc(O)c(O)c2)C(O)C(O)C1O
+91,8,CS(=O)(=O)c1cc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2O)ccc1O
+91,9,N=C(N)c1ccc(OCC(O)COc2ccc(C(F)(F)F)cc2F)c2c1CCCC2
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,N=C(N)c1ccc(C#Cc2cnc(OC3CCOCC3)nc2-c2ccc(F)c(F)c2)cc1
+91,12,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2Oc2ccc(F)c(F)c2)cc1
+91,13,N=C(N)c1ccc(C#Cc2cnc(OCC(F)(F)F)nc2OCC(F)(F)F)cc1
+91,14,N=C(N)c1ccc(C#CC#CC#Cc2c(N)nc(N)nc2O)cc1
+91,15,N=C(N)c1ccc(C#CC#CC#Cc2c(O)nc(CCC(F)(F)F)nc2O)cc1
+91,16,N=C(N)CCCC#CC(CC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
+91,17,N=C(N)CCCCC#CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)C(O)CC(O)C(O)C(O)CO
+91,18,O=C(CCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O)CCc1ccc(O)c2ccc(O)cc12
+91,19,O=C(CCCCCCCCCCCCCOCC(O)COc1ccc(O)cc1)c1c(O)ccc2ccc(O)cc12
+91,20,O=C(CCCCCCCCCCCCCCCOCC(O)COc1ccc(O)cc1)c1c(O)ccc2ccc(O)cc12
+92,0,Cc1ncn(-c2cccc(-n3cccnc3=O)c2)n1
+92,1,CC(c1c(F)cccc1Cl)n1ncc2c(Nc3ccccc3)ncnc21
+92,2,CC(c1ccccc1)n1ncc2c(Nc3cccc(Cl)c3)ncnc21
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_7.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_7.csv
new file mode 100644
index 0000000000000000000000000000000000000000..962557cc2e0d88e0c4c4c274014f107d5928b9b0
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_7.csv
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+42,1,CN(C)c1ccc(CNc2nnnn2C)cn1
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+42,6,Cn1cnnc1CNC(=O)c1cccnc1
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+42,10,O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
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+43,7,O=C(Nc1ccccc1)N1CCCNCC1
+43,8,O=C(Nc1ccccc1)N1CCCC1
+43,9,O=C(Nc1ccccc1)N1CCCC1
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+44,3,O=C(NCCCc1ccccc1)Nc1ccccc1
+44,4,O=C(NCCCc1ccccc1)Nc1ccccc1
+44,5,O=C(NCCc1ccccc1)NCc1ccccc1
+44,6,O=C(NCCc1ccccc1)c1ccccc1
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+46,9,CCC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,12,CCC(=O)C(c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
+46,13,CCC(=O)C(c1ccc(OC)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
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+67,19,COC(C)(C)OCCOC(O)CO
+67,20,COC(C)(C)OCCOC(O)CO
+68,0,Cc1ccccc1C(=O)NCCn1c(NCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
+68,1,Cc1ccccc1C(=O)NCCn1c(CNC(=O)c2cccc(Cl)c2)nc2ccccc21
+68,2,CCC(CC)Cn1c(NCCNCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
+68,3,CCC(CC)Cn1c(NC2CCN(CCCNC(=O)c3cccc(Cl)c3)CC2)nc2ccc(Cl)cc21
+68,4,CCC(CC)c1nc2ccccc2n1CCNC1CCN(CCCNC(=O)c2cccc(Cl)c2Cl)CC1
+68,5,CCC(CC)c1nc2cc(C(=O)O)ccc2n1CCN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1
+68,6,CCC(CC)c1nc2cc(C(=O)O)ccc2n1CCN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1
+68,7,CCC(CC)c1nc2cc(C(=O)O)ccc2n1CCN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1
+68,8,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(NC4CCN(Cc5cccc(Cl)c5)CC4)nc3)cc2[nH]1
+68,9,CCC(CC)C(=O)Nc1nc2ccc(-c3ccc(OCCN4CCC(C)CC4)nc3)cc2[nH]1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CCC(CC)C(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3C(F)(F)F)CC2)CC1
+68,13,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,14,CCC(CC)C(=O)N1CC(N2CCN(CCc3ccc(OC)c(OC)c3OC)CC2)C(O)C(O)C1CO
+68,15,CCC(CC)C(=O)N1CCC(Oc2cccc(-c3nc4cc(C(=O)O)c(Cl)cc4[nH]3)c2)CC1
+68,16,CCC(CC)C(=O)N1CCC(Oc2cccc(-c3nnc(COc4ccc(Cl)cc4Cl)o3)c2)CC1
+68,17,CCC(CC)C(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC23C)C2CC2(c2cccc(Cl)c2)C4C(=CC=CC(=O)O)c2ccc(OC)cc2)C1(C)C
+68,18,CCC(CC)C(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC23C)C2CC2(c2cccc(Cl)c2)C4C(=CC=CC(=O)O)c2ccc(OC)cc2)C1(C)C
+68,19,CCC(C)c1sc(CSc2cn(Cc3ccc(OC)cc3)c3cc(C(=O)O)ccc23)nc1C(=O)O
+68,20,CCC(C)c1cnc(-c2ccc(OC)c(S(=O)(=O)NCC3CCN(Cc4cccc(Cl)c4)CC3)c2)s1
+69,0,CNC(=O)Nc1nc2ccc(Nc3ncnc(NCCc4ccncc4)n3)cc2s1
+69,1,CNC(=O)Nc1nc2ccc(Nc3ncnc(NCCc4ccncc4)n3)cc2s1
+69,2,CNC(=O)Nc1nc2ccc(Nc3nc(-c4nc5ccccc5s4)c4[nH]nc(C)c4n3)cc2s1
+69,3,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,4,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,5,CN(C)CCNc1nc2ccc(-n3nc(Cc4ccccc4)oc3=O)cc2s1
+69,6,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,7,CN(C)CCNc1nc2ccc(-n3nc(CC(C)(C)C)oc3=O)cc2s1
+69,8,CC(NCCNc1nc2ccc(Cl)cc2s1)c1nc(CN2C(=O)c3ccccc3C2=O)cs1
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,12,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,13,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,14,COC(=O)Cn1nc(-c2nc3ccccc3s2)c2c(Nc3ccc(Br)cc3)ncnc21
+69,15,COC(=O)Cn1nc(-c2ccc(Br)cc2)c2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
+69,16,COC(=O)Cn1nc(-c2ccc(Br)cc2)c2cnc(Nc3ccc(Br)cc3)nc21
+69,17,COC(=O)Cn1nc(-c2ccc(Br)cc2)c2cnc(Nc3ccc(Br)cc3)nc21
+69,18,COC(=O)CN1C=C2C(=O)OC(=Cc3ccc(N4CCOCC4)cc3)CC2C=C1c1ccc(Cl)cc1
+69,19,COC(=O)c1c(C)oc2ccc(N3CC(CNC(C)=O)OC3=O)c(Cl)c12
+69,20,COC(=O)c1c(C)oc2ccc(N3CC(CNC(C)=O)OC3=O)c(Cl)c12
+70,0,CNC(=O)NCNc1ncccn1
+70,1,CNC(=O)NCNc1ncccn1
+70,2,CNC(=O)NCN(C)c1ccccc1
+70,3,CNC(=O)Nc1cccc2ncncc12
+70,4,CNC(=O)Nc1cccc2ncncc12
+70,5,CNC(=O)Nc1cccc2ccccc12
+70,6,O=C(Nc1cccc2ccccc12)NC1(F)CCCC2(CCCCC2)C1
+70,7,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,8,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,9,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,COc1cccc(NC(=O)COc2ccccc2)c1OC
+70,12,COc1cc(O)c(OC)c(O)c1OC
+70,13,COc1cc(O)c(O)c(OC)c1O
+70,14,COc1c(O)c(OC)c2occ(O)c(=O)c2c1O
+70,15,COc1c(O)c(OC)c2occ(O)c(=O)c2c1O
+70,16,COc1c(O)c(O)c2occ(O)c(=O)c2c1O
+70,17,COc1c(O)c(O)c2c(c1O)COCC2O
+70,18,COc1c(O)c(O)c2c(c1O)COC(=O)C2O
+70,19,COc1c(O)cc2c(c1O)CCOC2O
+70,20,COC1OCC(O)C(O)C1O
+71,0,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,1,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,2,Cn1nc(-c2ccc(-n3ccnc3)cc2)n(C)c1=O
+71,3,Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O
+71,4,Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O
+71,5,Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O
+71,6,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,7,Cn1c(-c2ccc(Cl)cc2)cn2ccnc12
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,15,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,16,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,17,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,18,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,19,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+71,20,Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
+72,0,O=C(Nc1ccccc1Cl)c1ccncc1
+72,1,O=C(Nc1ccccc1Cl)c1ccncc1
+72,2,O=C(Nc1ccccc1Cl)c1ccncc1
+72,3,O=C(Nc1ccccc1Cl)c1ccncc1
+72,4,O=C(Nc1ccccc1Cl)c1ccncc1
+72,5,O=C(Nc1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Nc1ccccc1Cl)c1ccco1
+72,9,O=C(Nc1ccccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,13,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,14,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,15,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,16,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,17,N#CC(=O)Oc1c(Cl)cccc1Cl
+72,18,N#CC(=O)Oc1c(Cl)cccc1Cl
+72,19,N#CC(=O)Oc1c(Cl)cccc1Cl
+72,20,N#CC(=O)Oc1c(Cl)cccc1Cl
+73,0,CC(C)NCCNCC(C)Nc1ccccn1
+73,1,CC(=O)NCCNCC(C)NC(=O)N1CCOCC1
+73,2,CC(=O)NCCNCC(C)NC(=O)N1CCOCC1
+73,3,CC(CNCC(N)=O)NC(=O)Nc1cnccn1
+73,4,CC(CNCC(N)=O)NC(=O)NC1CCCC1
+73,5,CC(CNCC(N)=O)NC(=O)c1cnccn1
+73,6,CC(CNCC(N)=O)NC(=O)c1cnccn1
+73,7,CC(CNCC(F)(F)F)NC(=O)Nc1cccnc1
+73,8,CC(CNCC(F)(F)F)NC(=O)NC1CCCCC1
+73,9,CC(CNC(C)(C)C)NC(=O)NC1CCCCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCC(NCC(N)C(=O)O)C(=O)O
+73,12,CCC(NCC(F)(F)F)C(=O)NC1CCCCC1
+73,13,CCC(N)C(=O)NC(CO)C(F)(F)F
+73,14,CCC(N)C(=O)NC(CO)C(F)(F)F
+73,15,CCC(N)C(O)C(O)C(O)CO
+73,16,CCC(CO)(NC(=O)C1CCCC2(CCCCC2)C1)NC(=O)C1(OC(C)C)CC(C)(C)CC2(CCCCC2)C1
+73,17,CCC(CO)(NC(=O)C1CCCC2(CCCCC2)C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
+73,18,CCC(O)(c1nc(C(F)(F)F)no1)C(F)(F)F
+73,19,CCC(O)C(C)(O)C1C(O)CC(O)C1C
+73,20,CCOC(=O)C(C)(OC(C)C)C(O)CO
+74,0,CN1CCN(CCCNC(=O)Nc2nc3ccccc3s2)CC1
+74,1,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,2,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,3,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,4,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,5,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,6,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,7,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,8,CN1CCN(CCCNC(=O)c2cc3ccccc3s2)CC1
+74,9,CN1CCN(CCC(=O)Nc2ccc3ccsc3c2)CC1CCO
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)C=Cc2c[nH]c3ccccc23)C(c2ccccc2F)C1
+74,12,CN1CC(=O)N(Cc2coc3cc(-c4ccccc4)ccc23)CC1=O
+74,13,CN1CC(=O)N(Cc2coc3cc(-c4ccccc4)ccc23)CC1=O
+74,14,CN1c2ccccc2NC(=O)C1C=Cc1cc2ccccc2o1
+74,15,CN(C)C1CCC(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)CC1
+74,16,CN(C)C1CCC(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)CC1
+74,17,CN(C)C1c2cc(O)ccc2C(c2coc3c(C(=O)O)cccc23)C2COC(=O)C21
+74,18,CN(C)C1CCC(c2coc3ccccc23)c2c(O)cc(C(=O)O)c(O)c21
+74,19,COC(=O)c1c(C)c(C(=O)OC)n(-c2cccc(Oc3ccccc3)c2)c1C
+74,20,COC(=O)c1c(C)c(C(=O)OC)n(-c2cccc(Oc3ccccc3)c2)c1C
+75,0,CNC(=O)Nc1nc2c(F)cccc2s1
+75,1,CNC(=O)Nc1nc2c(F)cccc2s1
+75,2,CNC(=O)Nc1nc2c(F)cccc2s1
+75,3,CNC(=O)Nc1nc2c(F)cccc2s1
+75,4,CNC(=O)Nc1nc2c(F)cccc2s1
+75,5,CNC(=O)Nc1nc2c(F)cccc2s1
+75,6,CNC(=O)Nc1ccc2nccnc2c1
+75,7,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,CNC(=O)OC1CSSC1
+75,12,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,13,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,14,O=C(NC1CCCCCCC1)c1ccccc1[N+](=O)[O-]
+75,15,O=C(NC1CCCCCCC1)c1ccccc1F
+75,16,COC(=O)N=C(S)Nc1ccccc1F
+75,17,COC(=O)OC1=COC(C)(C)C(=O)C1=O
+75,18,COC(=O)OC1=COC(C)(C)C(=O)C1=O
+75,19,COC(=O)Oc1coc2c(O)cccc2c1=O
+75,20,COC(=O)Oc1coc(=O)c2cccc(O)c12
+76,0,CNC(=S)NCCCc1ccccc1
+76,1,CNC(=S)NCCCc1ccccc1
+76,2,CNC(=S)NCCCc1ccccc1
+76,3,CNC(=S)NCCCc1ccccc1
+76,4,CNC(=S)NCCCc1ccccc1
+76,5,CNC(=S)CCCn1ccnn1
+76,6,CNC(=S)CCCn1ccnn1
+76,7,CNC1(CCc2ccccc2)SCCCS1
+76,8,O=C(C=Cc1ccccc1)C1SCCCS1
+76,9,O=C(C=Cc1ccccc1)C1SCCCS1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,O=C(C=Cc1ccccc1)C1SCCCS1
+76,15,O=C1SC(c2ccccc2)C=C1Cc1ccccc1
+76,16,O=C1SC(c2ccccc2)C=C1Cc1ccccc1
+76,17,O=C1C=C(CCc2ccccc2)C(=O)S1
+76,18,O=C1C=C(Cc2ccccc2)C(c2ccccc2)S1
+76,19,O=C1C=C(Cc2ccccc2)C(c2ccccc2)S1
+76,20,O=C1C=C(Cc2ccccc2)C(c2ccccc2)S1
+77,0,O=C(NCCCNCc1ccccc1Cl)c1c[nH]cn1
+77,1,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,2,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,3,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,4,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,5,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,6,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,7,O=C(NCCCn1ccnc1)c1ccccc1Cl
+77,8,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccsc2)CC1
+77,9,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(COCc1ccccc1Cl)NN=Cc1cccnc1
+77,14,O=C(COCc1ccccc1Cl)NN=Cc1cccnc1
+77,15,O=C(COCc1ccccc1Cl)N1CCCC(c2ncc[nH]2)C1
+77,16,O=C(COCc1ccccc1Cl)OCCc1c[nH]cn1
+77,17,O=C(COCc1ccccc1Cl)OCC1(c2ccccc2)CC1
+77,18,O=C(COCc1ccccc1Cl)OCc1cc(-c2cccs2)on1
+77,19,O=C(O)Cc1cc2cc(CS)oc2cc1Cl
+77,20,O=C(O)Cc1cc2cc(CS)oc2cc1Cl
+78,0,CC(C)(CNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
+78,1,CC(C)(CNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
+78,2,CC(C)(CNC(=O)Cn1cc(-c2ccc(F)cc2)cn1)c1ccccc1
+78,3,CC(C)(CNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccccc1
+78,4,Cc1c(C(F)(F)F)nn(CC(=O)NCC(C)C)c1C
+78,5,Cc1c(C(F)(F)F)nn(CC(=O)NCC(C)C)c1C
+78,6,Cc1c(C(F)(F)F)nn(CC(=O)NCC(C)C)c1C
+78,7,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,8,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(-c2ccccc2)c1-c1ccccc1
+78,9,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,12,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,13,CC(C)(C)C(=O)NC1C(C)(O)CCC(c2ccc(F)cc2)C12CCCC1(CCCCC1)C2
+78,14,CC(C)(C)C(=O)OC1CCC2(C)C(CCC(O)C2(C)O)C1(C)C
+78,15,CC(C)(C)C(=O)OC1CCC2(C)C(CCC(O)C2(C)O)C1(C)C
+78,16,CC(C)(C)C(=O)OC1CCC2(C)C(CCC(O)C2(C)O)C1(C)C
+78,17,CC(C)(C)C(=O)OC1CCC2(C)C(CCC(O)C2(C)O)C1(C)C
+78,18,CC(C)(C)C(=O)OC1CCC2(C)C(CCC3(O)C4OC4C4OC4(O)C23)C1(C)C
+78,19,CC(C)(C)C(=O)OC1CCC2(C)C(CCC3(O)C4OC4C4OC4(O)C23)C1(C)C
+78,20,CC(C)(C)C(=O)OC1CCC2(C)C(CCC3(O)C4OC4C4OC4(O)C23)C1(C)C
+79,0,Cc1nnc(NC(=O)CCc2ccccc2)s1
+79,1,Cc1nnc(NC(=O)CCc2ccccc2)s1
+79,2,Cc1nnc(NC(=O)CCc2ccccc2)s1
+79,3,Cc1nnc(SCCC(=O)NCc2ccccc2)s1
+79,4,Cc1nonc1CC(=O)NCc1ccccc1
+79,5,CC(C)Nc1nc2ccccc2nc1Cc1ccccc1
+79,6,CC(C)Nc1nc2ccccc2nc1Cc1ccccc1
+79,7,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,8,CC(C)=Cc1c(-c2ccccc2)sc2ccccc12
+79,9,CCOC(=O)c1c(Cc2ccccc2)sc2ccccc12
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,12,CCOC(=O)C1=C(c2ccccc2)C(=O)CC(C2CCCCC2)O1
+79,13,CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)CC(=O)O1
+79,14,CCOC(=O)c1oc(=O)c2ccccc2c1CC
+79,15,CCOC(=O)c1oc(=O)c2ccccc2c1CC
+79,16,CCOC(=O)c1ccc(CC)oc1=O
+79,17,CCOC(=O)c1ccc(CC)oc1=O
+79,18,CCOC(=O)c1ccc(CC)oc1=O
+79,19,CCOC(=O)c1ccc(CC)oc1=O
+79,20,CCOC(=O)c1ccc(-c2ccccc2)oc1=O
+80,0,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1Cl
+80,1,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1Cl
+80,2,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,3,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,4,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,5,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,6,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,7,COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC
+80,8,COc1ccc(NC(=O)CC(=O)Nc2nnc(C)s2)cc1OC
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,13,COc1ccc(OC)c(C=CC(=O)C=C(O)C(=O)O)c1
+80,14,COc1ccc(O)c(C(=O)C=Cc2sccc2C)c1
+80,15,COc1ccc(O)c(C(=O)C=Cc2sccc2C)c1
+80,16,COc1ccc(O)c(C(=O)C=Cc2sccc2C)c1
+80,17,COc1ccc(O)c(C(=O)C=Cc2sccc2C)c1
+80,18,COc1ccc(O)c(C(=O)C=Cc2ccc(C)o2)c1
+80,19,COc1ccc(O)c(C(=O)C=Cc2ccc(C)o2)c1
+80,20,COc1ccc(O)c2oc(=O)c(CC(=O)OC(C)C)cc12
+81,0,COc1cccc(NCNC(=O)Cn2cnc3c(Nc4ccc(C)cc4)ncnc32)c1
+81,1,COc1cccc(NCNC(=O)CN(c2ccc(C)cc2)c2cc(C)ccn2)c1
+81,2,COc1cccc(NCNC(=O)c2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1
+81,3,COc1cccc(NC(=O)NCC2CCCN2c2nc(Nc3ccccc3)c3ccccc3n2)c1
+81,4,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCNC5)n3)CCCC4)cc2)c1
+81,5,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCNC5)n3)CCCC4)cc2)c1
+81,6,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NC5CCNC5)n3)CCCC4)cc2)c1
+81,7,COc1cccc(NC(=O)Nc2ccc(-c3nc4c(c(NCC5CCCO5)n3)CCNC4)cc2)c1
+81,8,COc1cccc(NC(=O)Nc2cccc3c(Nc4ccc(C(N)=O)cc4)ncnc23)c1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(NC4CCOC4)n2)CCCC3)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(OC(C)C)cc2)c2c(Nc3cccc(Cl)c3)ncnc12
+81,12,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
+81,13,COc1ccccc1OCCN(C)C(=O)c1ccc(N(C)C)cc1
+81,14,COCCNS(=O)(=O)c1ccc(NC(=O)c2cc(Oc3ncccn3)ccc2OC(F)F)cc1
+81,15,COCCNS(=O)(=O)c1ccc(NC(=O)c2cc(Oc3ncccn3)ccc2OC(F)F)cc1
+81,16,COCCNS(=O)(=O)c1ccc(N(Cc2ccc(OC)c(OC)c2)C(=O)C(C)C)cc1
+81,17,COCCNS(=O)(=O)c1ccc(Oc2ccc(C(=O)N(C)CC(C)C)cc2)cc1
+81,18,COCCNS(=O)(=O)c1ccc(Oc2ccc(C(=O)N(C)CC(C)C)cc2)cc1
+81,19,COCCOc1cc(OC)c2c(NC(=O)c3ccc(OC(F)(F)F)cc3)nc(N(C)C)nc2c1
+81,20,COCCOc1cc(OC)c2c(Oc3ccc(OC(=O)C(C)C)cc3C)ncnc2c1
+82,0,Fc1cccc(Nc2nccc(-c3ccccc3)n2)c1
+82,1,Fc1cccc(Nc2ccnc(-c3ccccc3)n2)c1
+82,2,c1ccc(-c2nccc(NCc3cccs3)n2)cc1
+82,3,c1ccc(-c2nccc(NCc3cccs3)n2)cc1
+82,4,c1ccc(-c2nccc(NCc3cccs3)n2)cc1
+82,5,c1ccc(-c2nccc(NCc3cccs3)n2)cc1
+82,6,c1ccc(CNc2nc(-c3ccccc3)c3sccc3n2)cc1
+82,7,c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
+82,8,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,9,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,12,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,13,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,14,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,15,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,16,COc1cccc(-c2cc(-c3ccccc3)no2)c1
+82,17,COc1cccc(-c2cc(-c3ccccc3)no2)c1
+82,18,N#Cc1cccc2cc(-c3ccccc3)c(=O)oc12
+82,19,N#Cc1cccc2cc(-c3ccccc3)c(=O)oc12
+82,20,N#Cc1cc(-c2ccc(Oc3ccccc3)cc2)no1
+83,0,Cc1nnc(CNC(=O)c2cnccn2)s1
+83,1,Cc1nnc(CNC(=O)c2cnccn2)s1
+83,2,Cc1nnc(CNC(=O)c2cnccn2)s1
+83,3,Cc1nnc(CNC(=O)c2cnccn2)s1
+83,4,Cc1nnc(CNC(=O)c2cnccn2)s1
+83,5,CCN(CCCn1ncnn1)C(=O)c1cnccc1Cl
+83,6,CCN(CCCn1ncnn1)C(=O)c1cnccc1Cl
+83,7,CCN(CCC(=O)N1CCCCCC1)C(=O)c1cccnc1
+83,8,CCN(CC)Cc1nccnc1N(C)C
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)c2occc2C)s1
+83,12,CCCC(=O)Nc1nnc(C(F)(F)F)s1
+83,13,CCCC(=O)N1CC(C(=O)O)CC12CNCCOC2
+83,14,CC=CC(=O)C(C)Oc1cnccc1F
+83,15,CC=CC(=O)C(C)Oc1cnccc1F
+83,16,CCOC(=O)CC1=NC(C)(C)C=C1
+83,17,CCOC(=O)CC1=CC2(CCCC3(CCCCC3)C2)CCC2(CCCC3(CCCC(C)(C)C3)C2)C1(O)CO
+83,18,CCOC(=O)CC1=CC2(CCCC3(CCCCC3)C2)CCC2(CCCC3(CCCC(C)(C)C3)C2)C1(O)CO
+83,19,CCOC(=O)Cc1cc(OC)c(=O)ccc1OC
+83,20,CCOC(=O)Cc1cccc(=O)c(O)c1O
+84,0,CCN1CCN(CCNC(=O)c2ccc(Cl)cc2Cl)CC1
+84,1,CCN1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1
+84,2,CCN1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1
+84,3,CCN1CCN(CC(=O)Nc2ccc(C)cc2Cl)CC1
+84,4,CCN1CCN(CC(=O)Nc2ccc(C)cc2Cl)CC1
+84,5,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,6,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,7,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,8,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,9,CCS(=O)(=O)NCc1ccc(Cl)cc1Cl
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,14,CCS(=O)(=O)Nc1ccc(Cl)cc1C#Cc1cccnc1
+84,15,CCS(=O)(=O)c1cc(OC)c(C(C)(C)C)cc1OC
+84,16,CCOC(=O)Sc1ccc(Cl)cc1C(=O)OCC
+84,17,CCOC(=O)Oc1c(Cl)c(C)c(C(C)=O)c(CCl)c1OC(C)=O
+84,18,CCOC(=O)Oc1c(Cl)c(C)c(C(C)=O)c(C)c1OCC
+84,19,CCOC(=O)Oc1c(Cl)c(C)c(C(C)=O)c(C)c1OCC
+84,20,CCOC(=O)Oc1c(Cl)c(C)c(C(C)=O)c(C)c1-c1ccc(Cl)cc1
+85,0,O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CC2CNCC2C1
+85,1,O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CC2CNCC2C1
+85,2,O=C(c1cc2cc(Br)ccc2[nH]1)N1CC2CN(Cc3cccnc3)CC2C1
+85,3,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CCCN(Cc3ccccn3)C2)C1
+85,4,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CCCN(Cc3ccccn3)C2)C1
+85,5,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CCCN(Cc3ccccn3)C2)C1
+85,6,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CCN(Cc3cccnc3)C2)CC1
+85,7,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,8,O=C(c1cn(Nc2ccc(Cl)cc2)c(=O)c2ccccc12)N1CCC(O)CC1
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)c1c[nH]c2ccccc12
+85,12,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,13,O=C(O)c1cn(-n2ccc3cc(Br)ccc32)c(=O)c2ccc(Cl)cc12
+85,14,O=C1CC(O)C2C(=Nc3cc(Cl)ccc3NC2c2ccc(Br)o2)O1
+85,15,O=C1CC(O)C2C(=Nc3cc(Cl)ccc3NC2c2ccc(Br)o2)O1
+85,16,O=C1CC(O)C2C(=Nc3ccc(Br)cc3NC2c2ccc(Br)o2)O1
+85,17,O=C1OC2OC(CO)=C(c3c[nH]c4ccc(Br)cc34)C2c2cccc(Cl)c21
+85,18,O=C1OC2OC(CO)=C(c3c[nH]c4ccc(Br)cc34)C2c2cccc(Cl)c21
+85,19,O=C1OC2OC(CO)=C(c3ccc(Cl)c(Cl)c3)C2c2cccc(O)c21
+85,20,O=C1OC2OC(c3ccc(Cl)c(Cl)c3)=C(c3ccco3)C2c2cccc(O)c21
+86,0,CN(CC1CCCCN1C)C(=O)c1ccc(-c2ccccc2)cc1
+86,1,CN(CC1CCCCN1C)C(=O)c1ccc(-c2ccccc2)cc1
+86,2,CN1CCCCC1C(=O)Nc1ccc(-c2nnc[nH]2)cc1
+86,3,CN1CCCCC1C(=O)Nc1ccc(-c2ccccc2)cc1
+86,4,Cc1nc2ccccn2c1C(=O)Nc1ccc(-c2ccccc2)c(F)c1
+86,5,Cc1nc2ccccn2c1C(=O)NN=Cc1ccc2c(c1)OCO2
+86,6,CC1CCN(C(=O)c2ccc(-c3nnc4ccccn34)cc2)CC1
+86,7,CC1CC(C(=O)N2CCC2c2ccccc2)Nc2ccc(F)cc21
+86,8,CC1CCNC(C(=O)N2C(CO)C(c3ccccc3)C23CN(S(C)(=O)=O)C3)C1
+86,9,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1CC(c2ccc(C)cc2)CC1=O
+86,12,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,13,COc1cc2c(cc1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)CC2
+86,14,COc1ccccc1S(=O)(=O)c1ccc(C(=O)O)c(C)c1
+86,15,COc1cccc2c1C(=O)C(c1ccc(C)c(O)c1)C2
+86,16,COc1cccc2c1C(=O)C(c1ccc(C)c(O)c1)C2=O
+86,17,COc1cccc2c1C(=O)C(c1ccc(C)c(O)c1)C2=O
+86,18,COc1cccc2c1C(=O)C(c1ccc(C)c(O)c1)C2=O
+86,19,COc1cccc2c1C(=O)C(c1ccc(C)c(O)c1)C2=O
+86,20,COc1cccc2c1C(=O)C(c1ccc(C)c(O)c1)C2=O
+87,0,CNc1nc(NCCCNC(C)=O)nc(N(C)C)n1
+87,1,CNc1nc(NCCCNC(C)=O)nc(N(C)C)n1
+87,2,CNc1nc(NCCCNC(C)=O)nc(N(C)C)n1
+87,3,COc1ccccc1Nc1nc(NCCC(C)C)nc(Nc2ccccc2)n1
+87,4,COc1ccccc1NC(=S)NCCCN(C)C
+87,5,COc1ccccc1NC(=S)NCCCN(C)C
+87,6,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,7,COc1ccccc1NC(=S)NNC(=O)CCc1ccccc1
+87,8,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccc(O)cc1
+87,12,COc1c(O)c([N+](=O)[O-])c([N+](=O)[O-])c(O)c1C=NNC(=O)C(C)c1ccccc1
+87,13,COc1cc([N+](=O)[O-])cc(C=NNC(=O)C(C)c2ccccc2)c1OC
+87,14,COc1c(C=NNC(=O)C(C)(C)C)c(O)c(OC)c2c1CCO2
+87,15,COc1c(C)cc(OCC(=N)NO)c(C)c1C
+87,16,COc1c(C)c2c(c(OC(C)C(=O)NCc3ccc(Br)cc3)c1C)C(=O)OC2
+87,17,COc1c(C)ccc(O)c1C=NNC(=O)C(C)(C)Oc1ccccc1
+87,18,COc1c(C)ccc(O)c1C=NNC(=O)C(O)c1ccccc1
+87,19,COc1c(C)ccc(O)c1C=NNC(=O)C(O)c1ccccc1
+87,20,COc1c(C)c2c(c(O)c1C(C[N+](=O)[O-])OS(=O)(=O)c1ccc(O)cc1)C(=O)OC2
+88,0,CNCCCn1c(=O)n(-c2cccc(C(=O)NCCN3CCOCC3)c2)c(=O)c2ccccc21
+88,1,CNCCCn1c(=O)n(-c2cccc(C(=O)NC(CCC(=O)O)C(=O)O)c2)c(=O)c2ccccc21
+88,2,CNCCCN(C(=O)c1cccc(CN2CCN(c3ccccn3)CC2)c1)c1nc2ccc(CC(C)(C)C)cc2s1
+88,3,O=C(Cn1c(C(F)(F)F)nc2cc(N3C(=O)c4ccccc4C3=O)ccc21)NCCc1ccc(Br)cc1
+88,4,O=C(Cn1c(C(F)(F)F)nc2cc(C(=O)NCc3cccc(Br)c3)ccc21)NCc1ccc2c(c1)OCO2
+88,5,O=C(Cn1c(C(F)(F)F)nc2cc(C(=O)NCC3CCCO3)ccc21)Nc1cccc(Br)c1
+88,6,O=C(Cn1c(C(F)(F)F)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc21)NCc1cccc(Br)c1
+88,7,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(C(=O)NCCc2ccc(Cl)cc2)c1
+88,8,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1
+88,9,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,12,O=C1c2ccccc2C(=O)N1CCC(=NNc1cccc(Cl)c1)c1ccc(OCc2ccccc2C(F)(F)F)cc1
+88,13,O=C1c2ccccc2C(=O)N1CCC(O)COc1cccc(-c2ccc(C(F)(F)F)cc2)c1
+88,14,O=C1c2ccc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C(=O)N1CCC(O)CO
+88,15,O=C(CSc1cc(C(F)(F)F)c2oc(=O)c(C(=O)O)cc2c1)Nc1cccc(C(=O)O)c1
+88,16,O=C(COc1cccc(C(F)(F)F)c1)NN1C(=O)CSC1c1cccc(OCc2csc(-c3ccccc3)n2)c1
+88,17,O=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1cccc(-c2coc3c2cc(C(=O)O)c2c(F)c(F)c(F)c(F)c23)c1
+88,18,O=C(O)c1cccc(-c2c(-c3ccc(C(=O)O)c(O)c3)oc3c2cc(C(=O)O)c2cc(O)c(O)cc23)c1
+88,19,O=C(O)c1cccc(-c2c(-c3ccc(C(=O)O)c(O)c3)oc3c2cc(C(=O)O)c2cc(O)c(O)cc23)c1
+88,20,O=CC1(C(=O)O)C(c2cccc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c2cc3c(cc2C2OC(=O)C(CCc4ccc(O)cc4)C21)OCO3
+89,0,CSCN(CC(C)C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
+89,1,O=C(Nc1nnc(C(F)(F)F)s1)Nc1ccccc1F
+89,2,O=C(Nc1nnc(C(F)(F)F)s1)Nc1ccccc1F
+89,3,O=C(Nc1nnc(C(F)(F)F)s1)Nc1ccccc1F
+89,4,O=C(Nc1nnc(C(F)(F)F)s1)Nc1ccccc1F
+89,5,O=C(Nc1nnc(C(F)(F)F)s1)Nc1ccccc1F
+89,6,O=C1N(CC2(c3ccccc3)CC2)CCN1c1ccccc1F
+89,7,O=C1N(CC2(c3ccccc3)CC2)CCN1c1ccccc1F
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1NC(=S)NC1=Cc1ccccc1O
+89,12,O=C1NC(=S)NC1=Cc1ccccc1O
+89,13,O=C1NC(=S)NC1=Cc1ccccc1O
+89,14,O=C1NC(=S)NC1=Cc1ccccc1O
+89,15,O=C1NC(=S)NC1=Cc1ccccc1O
+89,16,O=C1NC(=S)NC1=Cc1cc(O)c(O)c(O)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_8.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_8.csv
new file mode 100644
index 0000000000000000000000000000000000000000..633854689569b1e792922fbc92b663a5a04c8f11
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_8.csv
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+14,5,CC(CCN1CCCC1)N1CCC(=O)C1
+14,6,CC(CCN1CCCC1)N1CCC(=O)C1
+14,7,CC1(CCN2CCCCCCC2)CC1
+14,8,NCCCN1CCCNC1=S
+14,9,CN(C)CCCn1sc2ccccc2c1=O
+14,10,CN(C)CCCn1sc2ccccc2c1=O
+14,11,CN(C)CCCn1sc2ccccc2c1=O
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+18,9,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,10,COc1ccc(C=C2CSc3cc(C=CC(=O)Nc4ccc(C)c(C)c4)ccc3C2=O)c(OC)c1
+18,11,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2CCCCCCC2)cc1
+18,12,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2CCCCCCC2)cc1
+18,13,O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC2c3ccccc3CC2O)cc1
+18,14,CSCCCn1c2c(c3ccc(S(=O)(=O)Nc4ccc(C(C)(C)C)cc4)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
+18,15,CSCCc1ccc2c(c1)C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C(C(=O)N1CCCCCCC1)CO2
+18,16,O=c1c2ccc(O)cc2sc2cccc(-c3ccc(S(=O)(=O)Nc4ccc(-c5cc6c[nH]ccc-6n5)cc4)cc3)c12
+18,17,O=c1c2ccc(O)cc2sc2cccc(-c3ccc(S(=O)(=O)Nc4ccc(-c5cc6c[nH]ccc-6n5)cc4)cc3)c12
+18,18,O=c1c2ccc(O)cc2sc2cccc(-c3ccc(S(=O)(=O)Nc4ccc(-c5cc6c[nH]ccc-6n5)cc4)cc3)c12
+18,19,O=c1c2ccc(O)cc2sc2cccc(-c3ccc(S(=O)(=O)Nc4ccc(-c5cc6c[nH]ccc-6n5)cc4)cc3)c12
+18,20,O=C1c2ccc(CN3CCC(O)CC3)cc2S(=O)(=O)c2cccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c21
+19,0,CCCS(=O)(=O)N1CCN(C(=O)N2CCC(C)CC2)CC1
+19,1,CCCS(=O)(=O)N1CCN(C(=O)N2CCC(C)CC2)CC1
+19,2,CCCS(=O)(=O)N1CCN(C(=O)N2CCC(C)CC2)C2CS(=O)(=O)CC21
+19,3,CCCS(=O)(=O)N1CCN(C(=O)N2CCC(C)CC2)C2CS(=O)(=O)CC21
+19,4,CCCS(=O)(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1
+19,5,CC1CCC(O)CC1(O)CN1CCN(c2ccc3ccccc3n2)CC1
+19,6,CC1CCC(O)CC1(O)CN1CCN(c2ccc3ccccc3n2)CC1
+19,7,CC1CC(O)(CN2CCN(c3ccc4ccccc4n3)CC2)C(O)C2(CCC(NC3CCN(CC4CC4)CC3)CC2)C12CC(O)(CO)C(n1cnc3c(N)ncnc31)O2
+19,8,Cc1ccc(CN2CCN(S(=O)(=O)c3cn(C)nc3C)CC2)o1
+19,9,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,10,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,11,COc1cc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)c(OC)cc1Cl
+19,12,COc1cc(S(=O)(=O)N2CCC(N3CCN(C(C)=O)CC3)CC2)cc(OC)c1OC
+19,13,O=C(NC1CCC(O)CC1)c1ncn2c1CNS(=O)(=O)c1ccccc1-2
+19,14,O=C(NC1CCC(O)CC1)c1ncn2c1CNS(=O)(=O)c1ccccc1-2
+19,15,O=C(NC1C2(CCCCC2)C2(CCCCC23CCC(O)CC3)CC(c2ccccc2)(C(F)(F)F)C12CCC(O)CC2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
+19,16,O=C(NC1CCC2(CC1)NC(=O)N(c1ccc(Cl)cc1)C2=O)c1ccc(Br)o1
+19,17,O=C1NC2(CCC(NS(=O)(=O)c3cn(C4CCCCC4)cn3)CC2)C(=O)N1c1ccc(Cl)cc1
+19,18,O=S(=O)(NC1CCCCC12CCN(c1ccc(Cl)nn1)CC2)c1ccccc1
+19,19,O=S(=O)(NC1CCCCC12CCN(c1ccc(Cl)nn1)CC2)c1ccccc1
+19,20,O=S(=O)(NC1CCCCC12CCN(c1ccc(Cl)nn1)CC2)c1ccccc1
+20,0,Cc1ccc(OCC(=O)O)c(Cl)c1
+20,1,CC1C(=O)CC(c2ccc(Cl)cc2)CC1=O
+20,2,CC1C(=O)CC(c2ccc(Cl)cc2)CC1=O
+20,3,CC1C(=O)CC(c2ccc(Cl)cc2)CC1=O
+20,4,CC1C(=O)CC(c2ccc(Cl)cc2)CC1=O
+20,5,COc1ccc(Br)cc1C=O
+20,6,COc1ccc(Br)cc1C1CC(=O)c2ccccc2O1
+20,7,COc1ccc(Br)cc1C1CC(=O)c2ccccc2O1
+20,8,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,9,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,10,O=C1C=CC(=O)c2cc(Cl)ccc21
+20,11,O=C1C=CC(=O)c2cc(Cl)ccc21
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+20,14,O=S(=O)(c1ccc(Br)cc1Cl)n1ccc2ccccc21
+20,15,O=S(=O)(c1ccc(Br)cc1F)N1CCCC1
+20,16,O=S(=O)(c1ccc(Br)cc1F)N1CCCC1
+20,17,O=S(=O)(c1ccc(Br)cc1F)N1CCCC1
+20,18,O=S(=O)(c1ccc(Br)cc1F)N1CCCC1
+20,19,O=S(=O)(c1ccc(Br)cc1F)N1CCCC1
+20,20,O=S(=O)(c1ccc(Br)cc1F)N1CCCC1
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+21,1,Nc1nc(C(=O)OCCCc2ccccc2)c2c(Br)cccc2n1
+21,2,Nc1nc(C#Cc2ccccc2)c2cc(C#CCN3CCCC3)ccc2n1
+21,3,NC(=O)c1ccccc1C=NNc1nc(Cc2ccccc2)cs1
+21,4,NC(=O)c1ccccc1C=NNc1nc(Cc2ccccc2)cs1
+21,5,NC(=O)c1ccccc1C=NNc1nc(Cc2ccccc2)cs1
+21,6,NC(=O)c1ccccc1C=NNc1nc(Cc2ccccc2)cs1
+21,7,NC(=O)c1ccccc1C=NNc1nc(Cc2ccccc2)cs1
+21,8,NC(=O)c1ccccc1C=NNc1nc(Cc2ccccc2)cs1
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+21,10,NC(=O)c1ccccc1Cc1nnc(SCc2ccc(Br)cc2)[nH]1
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+21,13,NS(=O)(=O)c1ccccc1-c1ccc(C2C(CO)N3C(=O)CN(CC4CCCCC4)CC23)cc1
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+23,0,CC(=O)Oc1c(CO)ccc(C(C)C)c1OC(C)=O
+23,1,CC(=O)Oc1c(CO)ccc(C(C)C)c1OC(C)=O
+23,2,CC(O)C(c1ccccc1)C(O)CS(=O)(=O)c1ccccc1
+23,3,COC(=O)CC(C)C(Sc1ccccc1)C(=O)OC
+23,4,COC(=O)CC(C)C(Sc1ccccc1)C(=O)OC
+23,5,COC(=O)C(Sc1ccccc1)C(Cc1ccccc1)OC
+23,6,O=C(NO)C(c1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1
+23,7,O=C(NO)C(c1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1
+23,8,O=C(Oc1ccccc1)C(Cc1ccccc1)Oc1cccnc1
+23,9,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,10,O=C(O)C1(Sc2ccccc2)CCN(CCc2ccccc2)CC1
+23,11,CS(=O)(=O)Oc1c(C(CO)CO)c(O)c(O)c2occc12
+23,12,O=S(=O)(Oc1ccccc1)C1(Cc2ccccc2)CCN(Cc2ccco2)CC1
+23,13,O=S(=O)(Oc1ccccc1)C1(Cc2ccccc2)CCN(C2CCC2)CC1
+23,14,O=S(=O)(O)c1cccc(C(O)(c2ccccc2)c2c[nH]cn2)c1
+23,15,O=S(=O)(O)c1cccc(C(O)(c2ccccc2)c2c[nH]cn2)c1
+23,16,O=S(=O)(O)c1cccc(C(O)(c2ccccc2)c2c[nH]cn2)c1
+23,17,O=S(=O)(O)c1cccc(C(O)(c2ccccc2)c2c[nH]cn2)c1
+23,18,O=S(=O)(O)c1cccc(C(O)(c2ccccc2)c2c[nH]cn2)c1
+23,19,O=S(=O)(O)c1cccc(C(O)(c2ccccc2)c2c[nH]cn2)c1
+23,20,O=S(=O)(O)c1cccc(C(O)(c2ccccc2)c2c[nH]cn2)c1
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+24,1,Cc1sc(NC(=O)CC(C)(C)C)nc1-c1ccccc1F
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+24,3,Cc1c(C(=O)OCC(=O)N2CCOCC2)sc(-c2ccccc2)c1-c1ccccc1
+24,4,CC(=O)OC1CCC2C3CCC4CC(C)(C)CCC4(C)C3CCC12C
+24,5,CC(=Cc1ccc(C(=O)O)o1)c1ccccc1C(F)(F)F
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+24,8,CN=C(S)N(Cc1cc2c(C)ccc(C)c2nc1O)C1CC1
+24,9,CN1CCN(C(=O)c2ccccc2Br)C(C(=O)O)C1
+24,10,CN1CC(C(=O)OCc2ccccc2Cl)Nc2ccccc21
+24,11,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1ccco1
+24,12,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1ccco1
+24,13,O=C(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1ccco1
+24,14,CSC(=N)NOC(=O)Cc1ccccc1Cl
+24,15,O=S(=O)(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1c(Cl)cccc1Cl
+24,16,O=S(=O)(NN=Cc1ccc(-c2c(F)cccc2F)o1)c1c(Cl)cccc1Cl
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+25,13,O=C(COc1ccccc1Cl)Nc1cnc2ccccc2n1
+25,14,O=C(COc1ccccc1Cl)Nc1cnc2ccccc2n1
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+25,20,O=S(=O)(Nc1cnc2ccccc2n1)c1cccc(Cl)c1
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+26,1,CCCCCCCOC(=O)Cc1cccs1
+26,2,CCCCCCCOC(=O)Cc1cccs1
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+26,5,CCCCCCCCOC(=O)c1ccco1
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+26,7,CCCCCCCCOS(C)(=O)=O
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+26,11,CCCCCCCCOS(C)(=O)=O
+26,12,CCCCCCCCOS(C)(=O)=O
+26,13,CCCCCCCCOS(C)(=O)=O
+26,14,CCCCCCCCOS(C)(=O)=O
+26,15,O=C(O)CCCCSc1nc2ccccc2o1
+26,16,O=C(O)CCCCSc1nc2ccccc2o1
+26,17,O=C(O)CCCCSc1nc2ccccc2o1
+26,18,O=C(O)CCCCSc1nc2ccccc2o1
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+27,4,CCCc1noc(-c2ccc(C(=O)N(C)c3cccnc3)cc2)n1
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+27,8,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,9,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,10,CCCCC1c2nc[nH]c2CCN1C(C)c1ccc(C(F)(F)F)cc1
+27,11,COCCc1ncc2c(n1)CN(Cc1ccc(C(F)(F)F)cc1)CC2
+27,12,COCCc1ncc2c(n1)CN(Cc1ccc(C(F)(F)F)cc1)CC2
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+27,17,N#CC1(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CCN(CC2CC2)CC1
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+28,1,CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3cccc(O)c3nc2C1
+28,2,CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3cccc(O)c3nc2C1
+28,3,CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3c(O)cccc3nc2C1
+28,4,CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3c(O)cccc3nc2C1
+28,5,CCOC(=O)N(C(=O)OCC)c1ccccc1[N+](=O)[O-]
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+28,7,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,8,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,9,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,10,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,11,CCOC(=O)N(C(=O)c1ccccc1OC)C1C=CS(=O)(=O)C1
+28,12,COC(OC)C(=O)N=Nc1ccccc1S(=O)(=O)O
+28,13,COC(OC)C(=O)N=Nc1ccccc1S(=O)(=O)O
+28,14,COC(OC)C(=O)N=Nc1ccccc1S(=O)(=O)O
+28,15,O=C(OC(=C[N+](=O)[O-])c1ccccc1)c1ccccc1Oc1ccccc1
+28,16,O=C(OC(=C[N+](=O)[O-])c1ccccc1)c1ccccc1Oc1ccccc1
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+28,18,O=C(Nc1ccccc1Br)OC(C(=O)O)c1ccccc1
+28,19,O=C(Nc1ccccc1Br)OC(C(=O)O)c1ccccc1
+28,20,O=C(Nc1ccccc1Br)OC(C(=O)O)c1ccccc1
+29,0,CCc1nn(C)c2c(=O)c3ccccc3[nH]c(=O)c12
+29,1,CCc1nn(C)c2c(=O)c3ccccc3[nH]c(=O)c12
+29,2,CCc1nn(C)c2c(=O)c3ccccc3[nH]c(=O)c12
+29,3,CCc1nn(C)c2c(=O)c3ccccc3[nH]c(=O)c12
+29,4,Cc1cc(O)c2c(=O)c3ccccc3[nH]c2c1
+29,5,Cc1cc(O)c2c(=O)c3ccccc3[nH]c2c1
+29,6,Cc1cc(O)c2c(=O)c3ccccc3[nH]c2c1
+29,7,Cc1cc(O)c2c(=O)c3cc4c(cc3[nH]c2c1)OCO4
+29,8,Cc1cc(O)c2c(=O)c3cc4c(cc3[nH]c2c1)OCO4
+29,9,COc1cc2c(=O)[nH]c3ccccc3c2cc1OC
+29,10,COc1cc2c(=O)[nH]c3ccc4c(c3c2cc1OC)OCO4
+29,11,COc1cc2c(=O)[nH]c3ccc4c(c3c2cc1OC)OCO4
+29,12,COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
+29,13,COc1cc2c(=O)n(-c3ccc4c(c3)OCO4)c3ccccc3c2cc1OC
+29,14,O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
+29,15,O=C(O)c1cccc2c(=O)c3ccccc3[nH]c12
+29,16,O=C(O)c1cccc2c(=O)c3ccccc3[nH]c12
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+29,19,O=C1c2ccccc2-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c21
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+30,1,CCC(C)C(=O)NC(C)Cc1ccccc1
+30,2,CCC(C)C(=O)NC(C)Cc1ccccc1
+30,3,CCC(C)C(=O)NC(C)Cc1ccccc1
+30,4,CCC(C)C(=O)NC(C)Cc1ccccc1
+30,5,CCC(C)C(=O)NC(C)Cc1ccccc1
+30,6,CCC(C)C(=O)NC(C)Cc1ccccc1
+30,7,CCC(C)C(NC(=O)C(C)C)C(=O)O
+30,8,CC(C)(C)C(=O)NC(=S)NCc1ccccc1
+30,9,CC(C)(C)C(=O)NC(=S)NCc1ccccc1
+30,10,CC(C)(C)C(=O)NC(=S)NCc1ccccc1
+30,11,CC(C)(C)C(=O)NC(=S)NCc1ccccc1
+30,12,CC(C)(C)C(=O)NC(=S)NCc1ccccc1
+30,13,COC(=O)C(CC(C)C)NC(=O)c1ccccc1
+30,14,COC(=O)C(CC(C)C)NC(=O)c1ccccc1
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+30,20,O=C(CC(C(=O)O)c1ccccc1)Nc1ccccc1
+31,0,CCCCN=C(S)NCc1ccco1
+31,1,CCCCN=C(S)NCc1ccco1
+31,2,CCCCN=C(S)NCc1ccco1
+31,3,CCCCN=C(S)NCc1ccco1
+31,4,CCCCN=C(S)NCc1ccco1
+31,5,CCCCN=C(S)NCc1ccco1
+31,6,CCCCN=C(S)NCc1ccco1
+31,7,C=CCNC(=S)NCc1ccco1
+31,8,C=CCNC(=S)NCc1ccco1
+31,9,C=CCNC(=S)NCc1ccco1
+31,10,C=CCNC(=S)NCc1ccco1
+31,11,COCCNCC(O)COc1ccccc1
+31,12,[N-]=[N+]=NCCOCP(=O)(O)O
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+31,14,O=C(NCCSCc1ccccc1)C1CC1
+31,15,C#CCNC(=O)CSCc1ccccc1
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+32,1,CC(=O)c1sc(N)c(O)c1C
+32,2,CC(=O)c1sc(N)c2c1CCCC2
+32,3,CC(=O)c1sc(N)c2c1CCCC2
+32,4,CC(=O)c1ccc(N(C)C)s1
+32,5,CC(=NNC(=O)c1ccco1)c1cccs1
+32,6,CC(C(=O)O)N(C)C1CCCCC1
+32,7,NC(=O)CSC1CCCCC12CCCCC2
+32,8,O=[N+]([O-])c1ccccc1OC(F)F
+32,9,O=[N+]([O-])c1ccccc1OC(F)F
+32,10,O=[N+]([O-])c1ccccc1OC(F)F
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+32,13,CS(=O)(=O)c1ccccc1OC(=O)c1ccsc1
+32,14,CS(=O)(=O)c1ccccc1OC(=O)N1CCCC1
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+43,9,O=C(Nc1ccccc1)c1nnc[nH]1
+43,10,O=C(Nc1ccccc1)c1nnc[nH]1
+43,11,O=C(Nc1ccccc1)c1nnc[nH]1
+43,12,O=C(Nc1ccccc1)N1CCCC1
+43,13,O=C(Nc1ccccc1)N1CCCC1
+43,14,O=C(Nc1ccccc1)N1CCCC1
+43,15,O=S(=O)(Nc1ccccc1)C(F)(F)F
+43,16,O=S(=O)(Nc1ccccc1)C(F)(F)F
+43,17,O=S(=O)(Nc1ccccc1)C1CCNC1
+43,18,O=S(=O)(Nc1ccccc1)C1CCNC1
+43,19,O=S(=O)(Nc1ccccc1)C1CCNC1
+43,20,O=S(=O)(Nc1ccccc1)C1CCNC1
+44,0,CCCNC(=O)CCc1ccccc1
+44,1,CCNC(=O)CCC(=O)O
+44,2,CCNC(=O)CCC(=O)O
+44,3,CCNC(=O)CCC(=O)O
+44,4,COc1c(C)cc(O)c(O)c1C=O
+44,5,COc1c(C)cc(O)c(O)c1C=O
+44,6,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,7,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,8,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,9,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,10,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,11,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,12,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
+44,13,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,14,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,15,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,16,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,17,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,18,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,19,O=S(=O)(NCCc1ccccc1)c1ccccc1
+44,20,O=S(=O)(NCCc1ccccc1)c1ccccc1
+45,0,CCC(=O)CCN(CCOC)Cc1nc(-c2c(C)cc(C)cc2C)oc1C
+45,1,CCC(CC)OCC(O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
+45,2,CCC(CC)OCC(O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
+45,3,CCC(CC)OCC(O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
+45,4,CCC(CC)OCC(O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
+45,5,CCC(CC)OCC(O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1Br
+45,6,CCC(CC)OCC(O)CNC(=O)Cn1c(C)cc2c(c1=O)C(c1ccccc1)CCC2
+45,7,CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)C(Cc2ccccc2)NC(=O)C(C)(C)N)CC1
+45,8,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N
+45,9,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,10,CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
+45,11,C=C(C)COc1ccccc1C(=O)NCCN1C(=O)OCC1Cc1ccccc1
+45,12,O=C(Cc1ccccc1)NCC1CN(c2ccc(N3CCC(OCCCCO)CC3)c(F)c2)C(=O)O1
+45,13,O=C(Cc1ccccc1)NCC1CN(c2ccc(N3CCC(OCCCCO)CC3)c(F)c2)C(=O)O1
+45,14,O=C(Cc1ccccc1)NCC1CN(c2ccc(N3CCC(OCCCCO)CC3)c(F)c2)C(=O)O1
+45,15,O=C(Cc1ccccc1)NCC1CN(c2ccc(N3CCC(OCCCCO)CC3)c(F)c2)C(=O)O1
+45,16,O=C(Cc1ccccc1)NCC1CN(c2ccc(N3CCC(OCCCN4CCOCC4)CC3)c(F)c2)C(=O)O1
+45,17,O=C(Cc1ccccc1)NCc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)o1
+45,18,O=S(=O)(Cc1ccccc1)NCCOCCN1CCC(c2oc(-c3ccccc3)nc2-c2ccccc2)CC1
+45,19,O=C(NCC1CCN(CCOCCNS(=O)(=O)Cc2ccccc2)CC1)c1ccccc1O
+45,20,O=C(NCC1CCN(CCOCCNS(=O)(=O)Cc2ccccc2)CC1)c1ccccc1O
+46,0,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,1,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,2,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,3,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,4,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,5,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,6,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,7,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,8,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,9,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,10,CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
+46,11,CC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,12,CC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
+46,13,CC(C)C(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
+46,14,CC(C)C(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
+46,15,CC(C)C(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
+46,16,CC(C)C(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
+46,17,COC(=O)c1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1
+46,18,COC(=O)c1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1
+46,19,O=C(C(=O)N1CCC(c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12
+46,20,O=C(C(=O)N1CCC(c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12
+47,0,CC(=O)CC(CC(C)C)NC(=O)c1ccccc1C
+47,1,CC(=O)C[n+]1c(C)cc(C)cc1CCC(C)(C)O
+47,2,CC(=O)C[n+]1c(C)cc(C)cc1CCC(C)(C)O
+47,3,CC(=O)C[n+]1c(C)cc(C)cc1CCC(C)(C)O
+47,4,CC(=O)C[n+]1c(C)cc(C)cc1CCC(C)(C)O
+47,5,CC(=O)C[n+]1c(C)cc(C)cc1CCC(C)(C)O
+47,6,CC(=O)C[n+]1c(C)cc(C)cc1CCC(C)(C)O
+47,7,CC(CC(C)(C)C)NC(=O)Cc1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
+47,8,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,9,NC(CC(=O)O)C(=O)CCc1ccccc1C(F)(F)F
+47,10,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,11,CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
+47,12,CN(CCCc1ccccc1)C(=O)C(Cc1ccccc1F)NC(=O)C(F)(F)F
+47,13,CN(CCCc1ccccc1)C(=O)C(Cc1ccccc1F)NC(=O)CS
+47,14,N=C(N)SCCCC(CC(=O)O)c1ccccc1F
+47,15,CS(=O)(=O)CCC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
+47,16,CS(=O)(=O)CCC(Cc1ccccc1)NC(=O)C(c1ccc(F)cc1)c1ccccc1F
+47,17,CS(=O)(=O)CCC(Cc1ccccc1)NC(=O)C(c1ccc(F)cc1)c1ccccc1F
+47,18,CS(=O)(=O)CCC(Cc1ccccc1)N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C(C(F)(F)F)C1=O
+47,19,CS(=O)(=O)CCC(Cc1ccccc1)N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C(C(F)(F)F)C1=O
+47,20,C[n+]1ccc(CCCC(NS(C)(=O)=O)C(=O)O)cc1
+48,0,CCCCC(C(C)C)N1CCOCC1
+48,1,CCCCC(C(C)C)N1CCOCC1
+48,2,CCCCC(C(C)C)N1CCOCC1
+48,3,CCCCC(C(C)C)N1CCOCC1
+48,4,CCCCC(C(C)C)N1CCOCC1
+48,5,CCCCC(C(C)C)N1CCOCC1
+48,6,CCCCC(C(C)C)N1CCOCC1
+48,7,CCCCC(C(C)C)N1CCOCC1
+48,8,CCCCC(C(C)C)N1CCOCC1
+48,9,OCCC(c1ccccc1)c1ccc(F)cc1
+48,10,OCCC(c1ccccc1)c1ccc(F)cc1
+48,11,OCCC(c1ccccc1)c1ccc(F)cc1
+48,12,OCCC(c1ccccc1)c1ccc(F)cc1
+48,13,OCCC(c1ccccc1)c1ccc(F)cc1
+48,14,O=C(Cc1ccc(F)cc1)NC1CC1
+48,15,O=C(Cc1ccc(F)cc1)NC1CC1
+48,16,O=C(Cc1ccc(F)cc1)NC1CC1
+48,17,C#CC(Cc1ccc(F)cc1)NC
+48,18,O=S(=O)(Cc1ccc(F)cc1)C(F)F
+48,19,O=S(=O)(Cc1ccc(F)cc1)C(F)F
+48,20,O=S(=O)(Cc1ccc(F)cc1)C(F)F
+49,0,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,1,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,2,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,3,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,4,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,5,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,6,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,7,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,8,CC(=O)NCCOc1ncnc(Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)n1
+49,9,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,10,CC(O)C(N)CNCc1ccc(CNc2ccc(NCCNC(C)(C)C)c3ccccc23)cc1
+49,11,CN(C)CCN(C)CCOc1ccc(CNc2ccc(-c3cc(=O)c4ccccc4o3)cc2)cc1
+49,12,CN(C)CCN(C)CCOc1ccc(CNc2ccc(-c3cc(=O)c4ccccc4o3)cc2)cc1
+49,13,CN(C)CCN(C)CCOc1ccc(CNc2ccc(-c3cc(=O)c4ccccc4o3)cc2)cc1
+49,14,CS(=O)(=O)NCCOCCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1-c1nc2ccccc2s1
+49,15,CS(=O)(=O)NCCOCCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1-c1nc2ccccc2s1
+49,16,CS(=O)(=O)NCCOCCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1-c1nc2ccccc2s1
+49,17,CS(=O)(=O)NCCOCCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)ncc1-c1nc2ccccc2s1
+49,18,CS(=O)(=O)NCCOCCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc2c1ncn2Cc1ccccc1
+49,19,CS(=O)(=O)NCCOCCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc2c1ncn2Cc1ccc(Cl)cc1
+49,20,CS(=O)(=O)NCCOCCNc1nc(Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc2c1ncn2Cc1ccc(Cl)cc1
+50,0,CCCNC(=S)Nc1c(O)cc(Cl)nc1C
+50,1,CCCNC(=S)Nc1ncc(Cl)cc1Cl
+50,2,CCCNC(=S)Nc1ncc(Cl)cc1Cl
+50,3,CCCNC(=S)Nc1ncc(Cl)cc1Cl
+50,4,CCCNC(=S)Nc1ncc(Cl)cc1Cl
+50,5,CCNC(=S)Nc1ncccc1C
+50,6,CCNC(=S)Nc1ncccc1C
+50,7,CCNC(=S)Nc1c(O)cc(Cl)nc1C
+50,8,CNCC(O)C(N)C(=O)O
+50,9,CNCC(O)C(N)C(=O)O
+50,10,CNCC(O)C(N)C(=O)O
+50,11,O=C(Nc1cccnc1)c1cnn(-c2ccccc2)n1
+50,12,O=C(Nc1cccnc1)c1cnn(-c2ccccc2)n1
+50,13,O=C(Nc1cccnc1)c1cnn(-c2ccccc2)n1
+50,14,O=C(Nc1cccnc1)c1cnn(-c2ccccc2)n1
+50,15,CSCCNC(=S)Nc1ccc(Cl)nc1
+50,16,O=S(=O)(Nc1cccnc1)c1ccc(N2CCOCC2)c(Cl)c1
+50,17,O=S(=O)(Nc1cccnc1)c1ccc(N2CCOCC2)c(Cl)c1
+50,18,O=S(=O)(Nc1cccnc1)c1ccc(N2CCOCC2)c(Cl)c1
+50,19,O=S(=O)(Nc1cccnc1)c1ccc(N2CCOCC2)c(Cl)c1
+50,20,O=S(=O)(Nc1cccnc1)c1ccc(N2CCOCC2)c(Cl)c1
+51,0,CCC(=O)NC(CC(N)=O)C(=O)O
+51,1,CCC(=O)NC(CC(N)=O)C(=O)O
+51,2,CCC(=O)NC(CC(N)=O)C(=O)O
+51,3,CCC(=O)NC(CC(N)=O)C(=O)O
+51,4,CCC(=O)NCC(C(N)=O)c1cccs1
+51,5,CCC(=O)NCC(C(N)=O)c1cccs1
+51,6,CCC(=O)NCC(C(N)=O)c1cccs1
+51,7,CC(=O)NCC(CO)(C(N)=O)C(F)(F)F
+51,8,CC(=O)NCC(CO)(C(N)=O)c1ccccc1
+51,9,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,10,CC(=O)NCCC(NC(C)=O)C(=O)O
+51,11,CC(CNCC(O)C(F)(F)F)NC(=O)c1cccs1
+51,12,NCC(N)CC(O)C(N)CS
+51,13,NCC(N)CC(O)C(N)CS
+51,14,NCC(CNC(=O)C(O)c1ccccc1)c1cccs1
+51,15,CC(C)C(N)C(=O)NCCCN(C)C1CCCCC1
+51,16,CC(C)C(N)C(=O)NCCCN(C)C1CCCCC1
+51,17,N=C(N)NCC(CO)C(N)C(=O)O
+51,18,N=C(N)NCCC(NC(=O)c1cccs1)C(=O)O
+51,19,N=C(N)NCCC(NC(=O)c1cccs1)C(=O)O
+51,20,N=C(N)NCCC(NC(=O)c1cccs1)C(=O)O
+52,0,CCCCCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,1,CCCCCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,2,CCCCCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,3,CCCCCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,4,CCCCCCCCCC(=O)Nc1cc2[nH]c(=O)c(=O)n(C)c2cc1C
+52,5,CCCCCCCCCC(=O)Nc1cc2c(cc1C)n(C)c(=O)c(=O)n2C
+52,6,CCCCCCCCCC(=O)Nc1cc2c(cc1C)n(C)c(=O)c(=O)n2C
+52,7,CCCCCCCCCC(=O)Nc1cc2c(cc1C)n(C)c(=O)c(=O)n2C
+52,8,CCCCCCCCCC(=O)Nc1cc2c(cc1C(=O)O)OCC(=O)N2
+52,9,CCCCCCCCCC(=O)Nc1cc2c(cc1C(=O)O)OCC(=O)N2
+52,10,COc1cc(CCC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCCN1CCOCC1
+52,11,COc1cc(CCC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)ccc1O
+52,12,O=C(CCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1S(=O)(=O)C(F)(F)F
+52,13,O=C(CCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1S(=O)(=O)C(F)(F)F
+52,14,O=C(CCCc1ccccc1F)NC1C(=O)N2C(C(=O)O)=C(c3ccccc3[N+](=O)[O-])CSC12
+52,15,O=C(O)CCCc1cc2c(cc1NC(=O)c1cccc(I)c1)OCO2
+52,16,O=C(O)CCCc1cc2c(cc1NC(=O)c1cccc(I)c1)OCO2
+52,17,O=C(O)CCCCc1ccccc1N1C(=O)NC2(CCCC2)C1=O
+52,18,C#CCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(-c2nnn[nH]2)c1
+52,19,O=C(O)c1cn(Cc2ccccc2)c2cc(N3CCN(CCCCS(=O)(=O)c4ccccc4)CC3)c(F)cc2c1=O
+52,20,O=C(O)c1cn(Cc2ccccc2)c2cc(N3CCN(CCCCS(=O)(=O)c4ccccc4)CC3)c(F)cc2c1=O
+53,0,CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2cccnc2)cc1
+53,1,CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2)cc1
+53,2,CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2)cc1
+53,3,CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2)cc1
+53,4,CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2)cc1
+53,5,CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2)cc1
+53,6,CN(C(=O)COC(=O)c1ccnc(F)c1)c1ccc(Cl)cc1
+53,7,CN(C(=O)COC(=O)c1ccc(F)cc1Cl)C1CCCCC1
+53,8,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,9,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,10,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,11,CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
+53,12,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,13,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,14,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,15,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,16,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,17,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,18,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,19,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+53,20,CS(=O)(=O)c1cccc(NC(=O)c2cncc(Oc3ccc(F)cc3)c2)c1
+54,0,CCC(=O)Nc1ccc2c(c1)C1(CCCCC1)CCC2(C)C(=O)O
+54,1,CCC(=O)Nc1ccc2c(c1)C1(CCCCC1)C(C)(C(=O)OC)C(=O)C21CCCCC1
+54,2,CCC(=O)Nc1ccc2c(c1)C1(CCCCC1)C(C)(C(=O)OC)C(=O)C21CCCCC1
+54,3,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)s1
+54,4,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)s1
+54,5,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)s1
+54,6,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)s1
+54,7,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)s1
+54,8,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)s1
+54,9,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)s1
+54,10,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,11,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,12,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,13,COc1ccc(C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
+54,14,O=C(c1ccc(Oc2ccccn2)cc1)N1CCC2(CC1)Nc1ccccc1NC2=O
+54,15,O=C1CN(C2CCCCC2)C2(CCN(C(=O)c3ccc(Oc4cc5sccc5cn4)cc3)CC2)CN1
+54,16,O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1cncc(Br)c1
+54,17,O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1cncc(Br)c1
+54,18,CS(=O)(=O)c1ccc(Oc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cn2)cc1
+54,19,O=S(=O)(c1ccc(Oc2cc3sc(C(F)(F)F)cc3cn2)cc1)N1CCCCC1
+54,20,O=C(c1cc2cnc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2s1)N1CCCCC1
+55,0,CCc1c(C(=O)N2CCN(CC)CC2)nc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n12
+55,1,CCc1c(C(=O)N2CCN(CC)CC2)nc(-c2ccc(C)c(C)c2)n1-c1ccc(C(F)(F)F)cc1
+55,2,CCc1c(C(=O)N2CCN(CC)CC2)nc(-c2ccc(C)c(C)c2)n1-c1ccc(C(F)(F)F)cc1
+55,3,CCc1c(C(=O)N2CCN(CC)CC2)nc(-c2ccc(C)c(C)c2)n1-c1ccc(C(F)(F)F)cc1
+55,4,CCc1c(C(=O)N2CCN(CC)CC2)nc(-c2ccc(C)c(C)c2)n1-c1ccc(C(F)(F)F)cc1
+55,5,CCc1c(C(C)C)ncn1Cc1n[nH]c(=S)n1-c1ccc(C)cc1
+55,6,CCc1c(C(C)C)ncn1Cc1n[nH]c(=S)n1-c1ccc(C)cc1
+55,7,CCc1c(C(C)C)ncn1Cc1n[nH]c(=S)n1-c1ccc(C)cc1
+55,8,CCc1noc(-c2ncn3c2CN(C(=O)CC(C)C)CC(C(=O)N(C)C)C3)n1
+55,9,CCc1noc(-c2ncn3c2CN(C(=O)CC(C)C)CC(C(=O)N2CCOCC2)C3)n1
+55,10,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccccc1
+55,11,CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nc(C(C)(C)C)n1Cc1ccco1
+55,12,COc1ccc(C2CNC(C)CN2C(=O)c2nc(-c3ccccc3)[nH]c2-c2ccc(F)cc2)cc1
+55,13,COc1ccc(C2CNC(C)CN2C(=O)c2nc(-c3ccc(C)cc3)[nH]c2C)cc1
+55,14,COc1ccc(C2CNC(C)CN2C(=O)c2cn3c(C)cc(C)nc3n2)cc1
+55,15,COc1ccc(C2CNC(C)CN2C(=O)c2cn3c(C)cc(C)nc3n2)cc1
+55,16,O=C1COCC(c2nc3ccccc3[nH]2)N1Cc1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1
+55,17,O=C1COCC(c2nc3ccccc3[nH]2)N1Cc1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1
+55,18,O=C1COCC(c2nc3ccccc3[nH]2)N1Cc1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1
+55,19,O=C1COCC(c2nc3ccccc3[nH]2)N1Cc1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1
+55,20,O=C1COCC(c2nc3ccccc3[nH]2)N1Cc1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1
+56,0,CCC(CC)C(=O)NC(Cc1ccccc1)C(O)CNC(C)(C)CC(C)(C)C
+56,1,CCC(CC)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCl
+56,2,CCC(CC)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(F)(F)F
+56,3,CCC(CC)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(F)(F)F
+56,4,CCC(CC)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(F)(F)F
+56,5,CCC(C)(CC)C(NC(=O)C(C)(C)C)c1ccc(OCCN2CCOCC2)cc1
+56,6,CCC(C)(CC)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
+56,7,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,8,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,9,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,10,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
+56,11,COC(=O)CCC(C(=O)OC)n1nnc(-c2ccc(-c3ccccc3)cc2)n1
+56,12,O=C(CCC(F)(F)F)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)cc1
+56,13,O=C(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+56,14,O=C(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+56,15,O=C(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+56,16,O=C(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+56,17,O=C(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+56,18,O=S(=O)(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+56,19,O=S(=O)(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+56,20,O=S(=O)(CCC(F)(F)F)Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
+57,0,Cc1ccccc1CC(=O)Nc1ccccn1
+57,1,Cc1ccccc1CC(=O)Nc1ccccn1
+57,2,CC(C)Cc1cccc(C(=O)O)n1
+57,3,CC(C)Cc1cccc(C(=O)O)n1
+57,4,CC(C)Cc1cccc(C(=O)O)n1
+57,5,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+57,6,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+57,7,O=C(CCc1ccccc1)Nc1nccc2[nH]ncc12
+57,8,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,9,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,10,O=C(CCc1cccc(F)c1)Nc1ccccn1
+57,11,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,12,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,13,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,14,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,15,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,16,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,17,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,18,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,19,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+57,20,O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1ccccn1
+58,0,CCC(=O)OCC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,1,CCC(=O)OCC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,2,CCC(=O)OCC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,3,CC=C(C)C(=O)OCC(=O)c1cccc(O)c1
+58,4,CC(=O)OCCC(=O)c1c(O)cc(O)cc1O
+58,5,CC(=O)OCCC(=O)c1c(O)cc(O)cc1O
+58,6,CC(O)(CC(=O)c1c(O)cc(O)cc1O)C(=O)O
+58,7,CC(O)(CC(=O)c1c(O)cc(O)cc1O)C(=O)O
+58,8,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,9,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(C)C2=O
+58,10,COC(=O)C=CC(=O)c1cc2c(cc1O)OC(C)C(C)(O)C2=O
+58,11,O=C(NCCc1ccccc1)OC(=O)c1cccc([N+](=O)[O-])c1
+58,12,O=C(OCCc1ccccc1)c1cc(=O)c2c(O)cc(O)cc2o1
+58,13,O=C(OCCc1ccccc1)c1cc(=O)c2c(O)cc(O)cc2o1
+58,14,O=C(OCCc1ccccc1)c1cc(=O)c2c(O)cc(O)cc2o1
+58,15,O=C(OCCc1ccccc1)c1cc(=O)c2c(O)cc(O)cc2o1
+58,16,O=C(O)C=CC(=O)c1cc2ccoc2cc1O
+58,17,O=C(O)C=CC(=O)c1ccc2occc2c1O
+58,18,O=[N+]([O-])c1cc(CCNS(=O)(=O)c2cccc(O)c2)cc(O)c1O
+58,19,O=[N+]([O-])c1cc(CCNS(=O)(=O)c2cccc(O)c2)cc(O)c1O
+58,20,O=[N+]([O-])c1cc(CCNS(=O)(=O)c2cccc(O)c2)cc(O)c1O
+59,0,Cc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1C
+59,1,Cc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1C
+59,2,Cc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1C
+59,3,Cc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1C
+59,4,Cc1cccc(NC(S)=Nc2ccc(Cl)cc2)c1C
+59,5,Cc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,6,Cc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,7,Cc1ccccc1NC(S)=Nc1ccc(Cl)cc1
+59,8,COc1ccccc1N1CCN(C(C)=O)CC1
+59,9,COc1ccccc1N1CCN(C(C)=O)CC1
+59,10,COc1ccccc1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
+59,11,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(F)F)cc1
+59,12,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(F)F)cc1
+59,13,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(F)F)cc1
+59,14,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc2c1OCCO2
+59,15,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc2c1OCCO2
+59,16,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1
+59,17,O=S(=O)(Nc1ccc2[nH]cnc2c1)c1ccc(Cl)cc1
+59,18,O=S(=O)(Nc1ccc2[nH]cnc2c1)c1ccc(Cl)cc1
+59,19,O=S(=O)(Nc1ccc2[nH]cnc2c1)c1ccc(Cl)cc1
+59,20,O=S(=O)(Nc1ccc2[nH]cnc2c1)c1ccc(Cl)cc1
+60,0,CCCCCCCCCCCCCCP(=O)(O)O
+60,1,CCCCCCCCCCCCCCP(=O)(O)O
+60,2,CCCCCCCCCCCCCCP(=O)(O)O
+60,3,CCCCCCCCCCCCCCP(=O)(O)O
+60,4,CCCCCCCCCCCCCCP(=O)(O)O
+60,5,CCCCCCCCCCCCCCP(=O)(O)O
+60,6,CCCCCCCCCCCCCCP(=O)(O)O
+60,7,CCCCCCCCCCCCCCP(=O)(O)O
+60,8,CCCCCCCCCCCCCCP(=O)(O)O
+60,9,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,10,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,11,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,12,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,13,O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO
+60,14,O=C(CCCCCCCNCP(=O)(O)O)Nc1ccc(Cl)cc1
+60,15,O=S(=O)(CCCCCCNCC(F)(F)F)c1ccc(Cl)cc1
+60,16,O=S(=O)(CCCCCCNCC(F)(F)F)c1ccc(Cl)cc1
+60,17,O=S(=O)(CCCCCCNCC(F)(F)F)c1ccc(Cl)cc1
+60,18,O=S(=O)(NCCCCCCNCC1=CC(Cl)=CC(O)C1)c1ccccc1
+60,19,O=S(=O)(NCCCCCCCNc1ncccn1)c1ccc(Cl)cc1
+60,20,O=S(=O)(NCCCCCCCNc1ncccn1)c1ccc(Cl)cc1
+61,0,CCC(=O)NCC1CCC(C(=O)NCc2cccc(F)c2F)CC1
+61,1,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(-c3cccc(F)c3)o2)cc1
+61,2,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(-c3cccc(F)c3)o2)cc1
+61,3,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(-c3cccc(F)c3)o2)cc1
+61,4,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(-c3cccc(F)c3)o2)cc1
+61,5,Cc1ccc(C(=O)NCCCn2c3c(c4ccc(OC(F)(F)F)cc42)CCCCC3)cc1
+61,6,Cc1ccc(C(=O)NCCCn2c3c(c4ccc(OC(F)(F)F)cc42)CCCCC3)cc1
+61,7,CNC(=O)C1CCCCC1C(=O)NCCNc1ccnc2cc(Cl)ccc12
+61,8,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,9,CNC(=O)C1CCCCC1C(=O)NCCn1ccc2ccc(F)cc21
+61,10,O=C(Nc1cccc(F)c1F)C1CCC(CNC(=O)C2c3ccccc3-c3ccccc32)CC1
+61,11,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,12,O=C(NCCc1c[nH]c2cc(F)ccc12)C(=O)NC1CCCc2cc(O)ccc21
+61,13,CSCCC(=O)NC1CCC(CNC(=O)c2cccc(F)c2F)CC1
+61,14,CSCCC(=O)NC1CCC(CNC(=O)c2cccc(F)c2F)CC1
+61,15,CSCCC(=O)NC1CCC(CNC(=O)c2cccc(F)c2F)CC1
+61,16,CSCCC(=O)NC1CCC(CNC(=O)c2cccc(F)c2F)CC1
+61,17,O=C(c1cccc(F)c1)n1cc(CCNS(=O)(=O)c2cccc(F)c2)c2cc(OCc3ccncc3)ccc21
+61,18,O=S(=O)(Nc1cccc(CCNc2ccnc3cc(F)ccc23)c1)c1cccc(F)c1
+61,19,O=S(=O)(Nc1cccc(CCNc2ccnc3cc(F)ccc23)c1)c1cccc(F)c1
+61,20,O=S(=O)(Nc1cccc(CCNc2ccnc3cc(F)ccc23)c1)c1cccc(F)c1
+62,0,CCN(CC(=O)Nc1ccc(F)cc1)C(=O)CSCc1ccccc1
+62,1,CCN(CC(=O)Nc1ccc(F)cc1)C(=O)CSCc1ccccc1
+62,2,CCN(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
+62,3,CCN(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+62,4,CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C1CCCCC1
+62,5,CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C1CCCCC1
+62,6,COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cn1C
+62,7,CNC(=O)NCc1cc(-c2ccc(OC)cc2)n(-c2ccccc2)n1
+62,8,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,9,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,10,O=C(NCc1ccc(F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
+62,11,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,12,O=C(NCc1ccc(F)cc1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+62,13,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+62,14,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+62,15,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+62,16,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+62,17,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+62,18,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+62,19,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+62,20,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cc1
+63,0,CCCCCC(=O)c1cc(Cl)c(OCC(=O)O)c(Cl)c1Cl
+63,1,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,2,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,3,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,4,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,5,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,6,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,7,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,8,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,9,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,10,CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,11,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,12,CCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1
+63,13,CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1
+63,14,CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1
+63,15,COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1
+63,16,O=C(CCC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
+63,17,O=C(CCC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
+63,18,O=C(CCC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
+63,19,O=C(CCC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
+63,20,O=C(CCC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
+64,0,CCC(CC)C(=O)NCc1ccccc1
+64,1,CCC(CC)C(=O)NCc1ccccc1
+64,2,CCC(C)C(N)Cc1ccccc1
+64,3,CCC(C)C(N)Cc1ccccc1
+64,4,CCC(C)C(N)Cc1ccccc1
+64,5,CCC(C)C(N)Cc1ccccc1
+64,6,CCC(C)C(N)Cc1ccccc1
+64,7,CCC(C)C(N)Cc1ccccc1
+64,8,CCC(C)C(N)Cc1ccccc1
+64,9,CCC(C)C(N)Cc1ccccc1
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+65,2,CCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1C
+65,3,CCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,4,CCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,5,CCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,6,CCCC(=O)NCCC(c1ccccc1)c1ccccc1
+65,7,CCCCC(=O)NC(Cc1ccccc1)C(=O)O
+65,8,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,9,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,10,CCCCC(=O)NC(Cc1ccccc1)C(=O)c1ccccc1
+65,11,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1Cl
+65,12,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1Cl
+65,13,CCOC(=O)CC(Cc1ccccc1)NC(=O)c1ccccc1Cl
+65,14,COc1cc(CC(=O)NCc2ccccc2C)ccc1O
+65,15,COc1cc(CC(=O)NCc2ccccc2C)ccc1O
+65,16,COc1ccc(CC(=O)NCc2ccccc2C)cc1
+65,17,O=C(O)CCC(=O)Nc1ccccc1-c1ccccc1
+65,18,O=C(O)CCC(=O)Nc1ccccc1-c1ccccc1
+65,19,O=C(O)CCC(=O)Nc1ccccc1-c1ccccc1
+65,20,O=C(O)CCC(=O)Nc1ccccc1-c1ccccc1
+66,0,CCc1ccc(Nc2c(NCCCN(C)C)c(=O)c2=O)cc1
+66,1,CCCn1cc(CN2CC(C(=O)Nc3nnc(C)s3)C3(CCOCC3)C2)c(C)n1
+66,2,CCCN1CCC(NC(=O)c2sc(Cc3ccccc3C)nc2C)C1
+66,3,CCCN1CCC(NC(=O)c2sc(Cc3ccccc3C)nc2C)C1
+66,4,CCCN1CCC(n2cc(C(=O)NCc3ccccc3C)nn2)C1=O
+66,5,CCCN1CCC(n2cc(C(=O)NCc3ccccc3C)nn2)C1=O
+66,6,CCCN1CCC(n2cc(C(=O)NCc3ccccc3C)nn2)C1=O
+66,7,CCCN1CCCC1CNc1cc(C)nc2c(-c3ccccc3C)c(C)nn12
+66,8,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,9,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,10,CCOc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3cc4c(cc23)OCO4)cc1
+66,11,COc1ccc(Nc2nc(C(=O)Nc3nnc(C4CC4)s3)nc3ccccc23)cc1
+66,12,COc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,13,COc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,14,COc1ccc(Nc2nc(-c3nnc(-c4ccccc4OC)o3)nc3ccc(N(C)C)cc23)cc1
+66,15,O=C1Cc2cc(Nc3ncccn3)ccc2N1Cc1cn(Cc2ccccc2Cl)nn1
+66,16,O=C1Cc2cc(Nc3ncccn3)ccc2N1Cc1cn(Cc2ccccc2Cl)nn1
+66,17,O=C1Cc2cc(Nc3ncccn3)ccc2N1Cc1cn(Cc2ccccc2Cl)nn1
+66,18,O=C1Cc2cc(Nc3ncccn3)ccc2N1Cc1cn(Cc2ccccc2Cl)nn1
+66,19,C#CCN1CC(n2cc(-c3ccnc(Nc4ccccc4C)n3)nn2)CC1C(=O)NC1CC1
+66,20,C#CCN1CC(n2cc(-c3ccnc(Nc4ccccc4C)n3)nn2)CC1C(=O)NC1CC1
+67,0,CCCOCCCNC(=O)NCC(O)c1ccccc1
+67,1,CCCOCCCNC(=O)NCC(O)c1ccccc1
+67,2,CCCOCCCNC(=O)NCC(O)c1ccccc1
+67,3,CCCOCCCNC(=O)NCC(O)c1ccccc1
+67,4,CCCOCCCNC(N)=NCCO
+67,5,CC(C)(C)OC(=O)NCCN(CCO)CCO
+67,6,CC(C)(C)OC(=O)NCCN(CCO)CCO
+67,7,CC(C)(C)OC(=O)NCCN(CCO)CCO
+67,8,CC(C)(C)OC(=O)NCCN(CCO)CCO
+67,9,COC(=O)CCNC(N)=NO
+67,10,COC(=O)CCNC(N)=NO
+67,11,O=C(O)CNCC(O)COCc1ccccc1
+67,12,O=C(O)CNCC(O)COCc1ccccc1
+67,13,O=C(O)CNCC(O)COCc1ccccc1
+67,14,O=C(O)CNCC(O)COCc1ccccc1
+67,15,O=C(O)CNCC(O)COCc1ccccc1
+67,16,O=C(O)CNCC(O)COCc1ccccc1
+67,17,O=C(O)CNCC(O)COCc1ccccc1
+67,18,O=S(=O)(NCCCNC1(O)CCCC2(CCCCC2)C1)c1ccccc1
+67,19,O=S(=O)(NCCCNC1(O)CCCC2(CCCCC2)C1)c1ccccc1
+67,20,O=S(=O)(NCCCNC1(O)CCCC2(CCCCC2)C1)c1ccccc1
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+68,1,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCN1CCN(CCCO)CC1
+68,2,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCN1CCN(CCCO)CC1
+68,3,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCCN1CCN(c2cccc(OC)c2)CC1
+68,4,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCCN1CCN(c2cccc(OC)c2)CC1
+68,5,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCCN1CCN(c2cccc(OC)c2)CC1
+68,6,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCCN1CCN(c2cccc(OC)c2)CC1
+68,7,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCCN1CCN(c2cccc(OC)c2)CC1
+68,8,CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NCCCN1CCN(c2cccc(OC)c2)CC1
+68,9,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,10,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,11,CCC(CC)C(=O)NC1CCN(Cc2cccc(Cn3c(Cl)nc4cc(C(=O)N(C)C)cnc43)c2)CC1
+68,12,CC(C)CC(NC1c2cc(O)ccc2C(c2cc(Cl)cc(Cl)c2)C2C(=O)NCC12)C(=O)NCCCN1CCN(C)CC1
+68,13,CC(C)CC(NC1CCC(c2cccc(Cl)c2)CC1)C(=O)NCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl
+68,14,CC(C)Cc1noc(Cn2c(NC3CCN(Cc4cccc(Cl)c4)CC3)nc3ccc(C(=O)O)cc32)n1
+68,15,CC(C)Cc1noc(Cn2c(NC3CCN(Cc4cccc(Cl)c4)CC3)nc3ccc(C(=O)O)cc32)n1
+68,16,CC(C)Cc1noc(Cn2c(NC3CCN(Cc4cccc(Cl)c4)CC3)nc3ccc(C(=O)O)cc32)n1
+68,17,CC(C)Cc1noc(Cn2c(NC3CCN(Cc4cccc(Cl)c4)CC3)nc3ccc(C(=O)O)cc32)n1
+68,18,O=C(Cc1cccc(Cl)c1)NC1CCN(CCCNC(=O)c2cccc(S(=O)(=O)NCc3ccc(F)cc3)c2)CC1
+68,19,O=C(Cc1cccc(Cl)c1)NC1CCN(CCCNC(=O)c2sc3cc(C(F)(F)F)ccc3c2Cl)CC1
+68,20,O=C(Cc1cccc(Cl)c1)NCC1CCN(CCn2cnc3cc(Cl)c(Cl)cc3c2=O)CC1
+69,0,CCC(=O)Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1
+69,1,CCC(=O)Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1
+69,2,CCC(=O)Nc1nc2ccc(NC(=O)C=Cc3cccnc3)cc2s1
+69,3,CCC(NC(=O)CNc1nc2ccccc2s1)c1nc(C(=O)NCc2ccc(Cl)cc2)cs1
+69,4,CC(=O)NCCn1nc(NC(=S)Nc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc21
+69,5,CC(=O)NCCn1nc(NC(=S)Nc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc21
+69,6,CC(=O)NCCn1nc(NC(=S)Nc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc21
+69,7,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,8,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,9,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,10,CC(C)Nc1c(Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c(=O)c1=O
+69,11,O=C(Cn1nc(-c2ccncc2)oc1=O)Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
+69,12,O=C(Cn1nc(-c2ccncc2)oc1=O)Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
+69,13,O=C(Cn1nc(-c2ccncc2)oc1=O)Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
+69,14,O=C(Nc1nc2ccccc2s1)c1ccc(Nc2nc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
+69,15,O=C(Nc1nc2ccccc2s1)c1ccc(Nc2nc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
+69,16,O=C(Nc1nc2ccccc2s1)c1ccc(Nc2nc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
+69,17,O=C(Nc1nc2ccccc2s1)c1ccc(Nc2nc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
+69,18,O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Nc2nc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
+69,19,O=S(=O)(Nc1nc2ccc(CNc3cccnc3)cc2s1)c1ccc(Nc2nc3ccccc3s2)cc1
+69,20,O=S(=O)(Nc1nc2ccc(CNc3cccnc3)cc2s1)c1ccc(Nc2nc3ccccc3s2)cc1
+70,0,CCC(=O)NC(N=C(N)N)(C(F)(F)F)C(F)(F)F
+70,1,CCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
+70,2,CCC(NC(=O)OCc1ccccc1)P(=O)(OC)OC
+70,3,CCC(NC(=O)OCc1ccccc1)P(=O)(OC)OC
+70,4,CCC(NC(=O)OCc1ccccc1)P(=O)(OC)OC
+70,5,CCC(NC(=O)OCc1ccccc1)P(=O)(OC)OC
+70,6,CCN(CC)C(=Nc1cccc2ccccc12)OC
+70,7,CCN(CC)C(=Nc1cccc2ccccc12)N(C)C
+70,8,CCN(CC)C(=Nc1cccc2ccccc12)N(C)C
+70,9,COc1ccccc1NC(=S)NC1CCOCC1
+70,10,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,11,O=C(Nc1cccc2ccccc12)C1(O)CCCC1
+70,12,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,13,O=C(Nc1cccc2ccccc12)NC1CCOCC1
+70,14,O=C(NC1=CC=C(O)C(O)C1)c1ccccc1
+70,15,O=C(Nc1ccc(O)c2ccccc12)C(F)(F)F
+70,16,O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1
+70,17,O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1
+70,18,O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1
+70,19,O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1
+70,20,O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1
+71,0,Cc1ccc(Nc2nc(C)c(C)s2)cc1
+71,1,Cc1c(-c2ccc(Cl)cc2)sc(=O)n1C
+71,2,Cc1c(-c2ccc(Cl)cc2)sc(=O)n1C
+71,3,Cc1c(-c2ccc(Cl)cc2)sc(=O)n1C
+71,4,Cc1c(-c2ccc(Cl)cc2)sc(=O)n1C
+71,5,Cc1c(-c2ccc(Cl)cc2)sc(=O)n1C
+71,6,Cc1c(-c2ccc(Cl)cc2)sc2nc(-c3ccccc3)cn12
+71,7,Cc1c(-c2ccc(Cl)cc2)sc2nc(-c3ccccc3)cn12
+71,8,Cc1c(-c2ccc(Cl)cc2)sc2nc(-c3ccccc3)cn12
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,12,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,13,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,14,CSC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+71,15,CSC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+71,16,CSC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+71,17,CSC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+71,18,CSC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+71,19,CSC1=CSC(c2ccc(Cl)cc2)N1c1ccccc1
+71,20,CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)[nH]1
+72,0,CCc1c(Cl)cc(O)c(O)c1O
+72,1,CCc1cc2occc2c(OC)c1O
+72,2,CCc1cc2occc2c(OC)c1O
+72,3,CCc1ccccc1O
+72,4,CCCOC(=O)c1ccccc1Cl
+72,5,CCOC(=O)c1ccccc1Cl
+72,6,CCOC(=O)c1ccccc1Cl
+72,7,CCOC(=O)c1ccccc1Cl
+72,8,COc1cc(O)c(Cl)cc1O
+72,9,COc1cc(O)c(Br)cc1O
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,O=C(O)c1ccccc1Br
+72,13,O=C(O)c1ccccc1Br
+72,14,O=C(O)c1ccccc1Br
+72,15,O=C(O)c1ccccc1Br
+72,16,O=S(=O)(c1ccccc1Cl)N1CCOCC1
+72,17,O=S(=O)(c1ccccc1Cl)N1CCOCC1
+72,18,O=S(=O)(Nc1ccccc1Cl)c1ccco1
+72,19,O=S(=O)(Nc1ccccc1Cl)c1ccco1
+72,20,O=S(=O)(Nc1ccccc1Cl)c1ccccc1
+73,0,CCC(=O)NC(Cn1cncn1)C(C)C
+73,1,CCC(=O)NC(Cn1cncn1)C(C)C
+73,2,CCC(=O)NC(Cn1cncn1)C(C)C
+73,3,CCC(=O)NC(Cn1cncn1)C(C)C
+73,4,CCC(=O)NCC1(N2CCOCC2)CCCCC1
+73,5,CCC(=O)NCC1(N2CCOCC2)CCCCC1
+73,6,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,7,CCC(N)CNC(C(F)(F)F)C(F)(F)F
+73,8,CCC(NCC(N)C(=O)O)C(=O)O
+73,9,CCC(NCC(N)C(=O)O)c1cnccn1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CC(C)NCC(O)Cn1ncc2c1CCC2
+73,12,CC(C)Nc1nc(NC(C)C)c(C(N)=O)nc1Cl
+73,13,CC(C)Nc1nc(NC(C)C)c(C(N)=O)nc1O
+73,14,OCC1C2(CCCC3(CCCCC3)C2)C(NC(=S)NCCN2CCOCC2)C2(CCCC3(CCCCC3)C2)C2(CCCCC2)C12CCCCC2
+73,15,FC1CCCC2(C1)CC1(CCCC(F)(F)C1)C(c1ccccc1)C1(CCCC3(CCCCC3)C1)C2NC(=S)NCC(F)(F)F
+73,16,O=C(NCCN1CCOCC1)C(O)(c1ccccc1)C1CCCC1
+73,17,O=C(NCCN1CCOCC1)C(O)(c1ccccc1)C1CCCC1
+73,18,O=C(NCCN1CCOCC1)C(O)(c1ccccc1)C1CCCC1
+73,19,O=C(NCCN1CCOCC1)c1cc(C(F)(F)F)n[nH]1
+73,20,O=C(NCCN1CCOCC1)c1cc(C(F)(F)F)n[nH]1
+74,0,Cc1nc(N)sc1C(=O)NN=Cc1ccccc1C(F)(F)F
+74,1,Cc1nc(N)sc1C(=O)NN=Cc1ccccc1C(=O)O
+74,2,CC(=O)NNc1cc(-c2ccccc2)nc2ccc(NC(=O)c3cccs3)cc12
+74,3,CC(=O)NNc1cc(-c2ccccc2)nc2ccc(NC(=O)c3cccs3)cc12
+74,4,CC(=O)NNc1cc(-c2ccccc2)nc2ccc(NC(=O)c3cccs3)cc12
+74,5,CC(=O)NNc1c2ccccc2nc2c(C(=O)NCc3ccccc3)cccc12
+74,6,CC(=O)NNc1c2ccccc2nc2c(C(=O)NCc3ccccc3)cccc12
+74,7,CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCCC1C(=O)O
+74,8,CN1CC(=O)N(CCCN2C(=O)c3ccccc3C2=O)c2ccccc21
+74,9,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,12,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,13,CS(=O)(=O)Nc1ccc(-c2cc3c(N4CCCCC4)cccc3s2)c2ccccc12
+74,14,CS(=O)(=O)Nc1ccc(-c2cc3c(N4CCCCC4)ccc(F)c3s2)c2ccccc12
+74,15,CS(=O)(=O)Nc1ccc(-c2cc3c(N4CCCCC4)ccc(F)c3s2)c2ccccc12
+74,16,CS(=O)(=O)Nc1ccc(-c2cc3c(N4CCCCC4)ccc(F)c3s2)c2ccccc12
+74,17,CS(=O)(=O)Nc1ccc(-c2cc3c(N4CCCCC4)ccc(F)c3s2)c2ccccc12
+74,18,CS(=O)(=O)Nc1ccc(-c2cc3c(N4CCCCC4)ccc(F)c3s2)c2ccccc12
+74,19,O=S(=O)(NN=Cc1cccc(-n2cccc2)c1)c1ccc2ncsc2c1
+74,20,O=S(=O)(NN=Cc1cccc(-n2cccc2)c1)c1cccc2cccnc12
+75,0,CC(=O)NC1CCS(=O)(=O)C1
+75,1,CC(=O)NC1CCS(=O)(=O)C1
+75,2,CC(=O)NC1CCS(=O)(=O)C1
+75,3,CC(=O)NC1CCS(=O)(=O)C1
+75,4,CC(=O)Nc1nsc2c([N+](=O)[O-])cccc12
+75,5,CC(N)=C(C#N)S(=O)(=O)c1ccccc1
+75,6,CC(N)=C(C#N)S(=O)(=O)c1ccccc1
+75,7,CC(N)=C(C#N)S(=O)(=O)c1c(F)c(F)cc(F)c1F
+75,8,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,12,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,13,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,14,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,15,O=S(=O)(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1c(F)cccc1F
+75,16,O=S(=O)(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1c(F)cccc1F
+75,17,O=S(=O)(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1c(F)cccc1F
+75,18,O=S(=O)(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1c(F)cccc1F
+75,19,O=S(=O)(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1c(F)cccc1F
+75,20,O=S(=O)(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1c(F)cccc1F
+76,0,CCC1(CC)SCCC(c2ccccc2)S1
+76,1,CCC1(CC)SCCC(c2ccccc2)S1
+76,2,CCC1(CCc2ccccc2)SCCCS1
+76,3,CCC1(CCc2ccccc2)SCCCS1
+76,4,Cc1cc(C=CC(=O)c2ccccc2)c2c(c1)OCCCO2
+76,5,CC1(C=CCc2ccccc2)SCCCS1
+76,6,CC1(C=CCc2ccccc2)SCCCS1
+76,7,CC1(C=CCc2ccccc2)SCCCS1
+76,8,S=C(NCCCc1ccccc1)NC1CCCC1
+76,9,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=C(C=Cc1ccccc1)C1SCCCS1
+76,13,O=C(C=Cc1ccccc1)C1SCCCS1
+76,14,CSCC1(Cc2ccccc2)SCCCS1
+76,15,O=S1(=O)C=CC(c2ccccc2)C(Cc2ccccc2)O1
+76,16,O=S1(=O)C=CC(c2ccccc2)C(Cc2ccccc2)O1
+76,17,O=S1(=O)C=CC(c2ccccc2)C(Cc2ccccc2)O1
+76,18,O=S1(=O)C=CC(c2ccccc2)C(Cc2ccccc2)O1
+76,19,O=S1(=O)C=CC(c2ccccc2)C(Cc2ccccc2)O1
+76,20,O=S1(=O)C=CC(c2ccccc2)C(CCc2ccccc2)O1
+77,0,CCC(C)NCC(C)CSc1c(Cl)c(Cl)cc(Cl)c1Cl
+77,1,CCC(C)NCC(C)CSc1c(Cl)cccc1Cl
+77,2,CCC(C)CNCC(C)(C)Sc1ccccc1Cl
+77,3,CCC(C)CNCC(C)(C)Sc1ccccc1Cl
+77,4,CC(C)CNCC(C)(C)CSc1c(Cl)cccc1Cl
+77,5,CC(C)CNCC(C)(C)CSc1c(Cl)cccc1Cl
+77,6,CC(C)CNCC(C)CSc1c(Cl)cccc1Cl
+77,7,CC(C)CNCC(C)CSc1c(Cl)cccc1Cl
+77,8,COC(=O)CCn1ccnc1C(C)C
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,14,O=C(NCCc1ccccc1Cl)C1CCN(Cc2ccco2)CC1
+77,15,O=S(=O)(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,16,O=S(=O)(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,17,O=S(=O)(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,18,O=S(=O)(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,19,O=S(=O)(NCCc1ccccc1Cl)c1ccc(Cl)s1
+77,20,O=S(=O)(NCCc1ccccc1Cl)c1ccc(Cl)s1
+78,0,CCC(=O)COc1cc(C)c(NC(C)=O)c(C)c1
+78,1,CCC(=O)OCC(C)NC(=O)c1ccc(F)cc1
+78,2,CCC(C)C(=O)NC1CC2(C)CCCC(C)(C)C2CC1O
+78,3,CCC(C)C(=O)NC1CC2(C)CCCC(C)(C)C2CC1O
+78,4,CCC(C)C(=O)NC1CC2(C)C(CCC3C4CC(=O)C(C)C4CCC32)CC1O
+78,5,CCC(C)C(=O)NC1CC2(C)C(CCC3C4CC(=O)C(C)C4CCC32)CC1O
+78,6,CCC(C)C(=O)NC1CC2(C)C(CCC3C4CC(=O)C(C)C4CCC32)CC1O
+78,7,CCC(C)C(=O)NC1CC2(C)C(CCC3C4CC(=O)C(C)C4CCC32)CC1O
+78,8,CCC(C)(C)NC(=O)C1CCc2ccc(OC)cc2C1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,13,COC(=O)CC(N)C1CC2CC(C1C)C2(C)C
+78,14,O=C(COC(=O)c1ccncc1)Nc1ccc(-c2ccccc2)cc1
+78,15,O=C(COC(=O)c1ccncc1)Nc1ccc(-c2ccccc2)cc1
+78,16,O=C(COC(=O)c1ccncc1)Nc1ccc(-c2ccccc2)cc1
+78,17,O=C(COC(=O)Cc1ccccc1)Nc1ccc(F)c(F)c1F
+78,18,O=C(COC(=O)Cc1ccccc1)Nc1ccc(F)c(F)c1F
+78,19,O=C(O)CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
+78,20,O=S(=O)(CCO)Nc1ccc(-c2nc3ncccc3o2)cc1
+79,0,CCC(=O)NCCc1csc(-c2ccccc2)n1
+79,1,CCC(=O)NCCc1csc(-c2ccccc2)n1
+79,2,CCC(=O)NCCc1csc(-c2ccccc2)n1
+79,3,CCC(=O)NCCc1csc(-c2ccccc2)n1
+79,4,CCC(=O)NCCc1csc(-c2ccccc2)n1
+79,5,CCC(=O)NCCc1csc(-c2ccccc2)n1
+79,6,CCC(=CCc1ccccc1)C1=NCCCC1
+79,7,CCC(=CCc1ccccc1)C1=NCCCC1
+79,8,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,9,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+79,12,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+79,13,COc1cc(C(=O)C=Cc2ccccc2)cc(OC)c1OC
+79,14,O=C(CSCc1ccccc1)Nc1ncc(-c2ccccc2)s1
+79,15,O=C(CSc1c2ccccc2nc2ccccc12)NCc1ccccc1
+79,16,O=C(NCCc1cscn1)c1ccc2c(c1)OCCO2
+79,17,O=C(O)c1sc2ccccc2c1-c1ccccc1
+79,18,O=C(O)c1sc2ccccc2c1-c1ccccc1
+79,19,O=S(=O)(Cc1cscn1)NCc1ccccc1
+79,20,O=S(=O)(Cc1cscn1)NCc1ccccc1
+80,0,CCc1sc(C(=O)NCC(C)C)c(NC(=O)c2ccccc2)c1C#N
+80,1,CCc1sc(C(=O)NCC(C)C)c(NC(=O)c2ccccc2)c1C#N
+80,2,CCc1sc(C(=O)NCC(C)C)c(NC(=O)c2ccccc2)c1C#N
+80,3,Cc1ccc(O)c(C(=O)C=Cc2cccs2)c1
+80,4,Cc1ccc(O)c(C(=O)C=Cc2cccs2)c1
+80,5,Cc1ccc(OCC(=O)NCC(C)C)cc1C
+80,6,CCOC(=O)c1cc(CC(=O)NC(C)C)sc1N
+80,7,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,8,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,9,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,O=C(NCCC1=CCCCC1)C(=O)NCc1cccs1
+80,13,O=C(Cc1cccs1)Nc1cccc(C(=O)O)c1O
+80,14,O=C(Cc1cccs1)Nc1cccc(C(=O)O)c1O
+80,15,O=C(Cc1cccs1)Nc1cccc(C(=O)O)c1O
+80,16,O=C(Cc1sccc1Br)Nc1cccc(C(=O)O)c1
+80,17,O=C(C=Cc1ccccc1NS(=O)(=O)c1cccs1)NO
+80,18,O=C(C=Cc1ccccc1NS(=O)(=O)c1cccs1)NO
+80,19,O=C(C=Cc1ccccc1NS(=O)(=O)c1cccs1)NO
+80,20,O=C(C=Cc1ccccc1NS(=O)(=O)c1cccs1)NO
+81,0,CCCNC(=O)Nc1ccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)cc1
+81,1,CCCNC(=O)Nc1ccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)cc1
+81,2,CCCNC(=O)Nc1ccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)cc1
+81,3,CCCNC(=O)Nc1ccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)cc1
+81,4,CCCNC(=O)Nc1ccc(-c2nc(N(C)C)c3cc(OC)ccc3n2)cc1
+81,5,CCOc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,6,CCOc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,7,CCOc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,CCOc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(N)=O)cc2)c2ccccc12
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+81,12,COc1ccccc1NC(=O)Nc1ccc(-c2nc3c(c(N4CCC(O)C4)n2)CNC3)cc1
+81,13,N#CNC(=Nc1ccc(C(=O)Nc2cccc3cnccc23)cc1)Nc1ccc(C(F)(F)F)cc1
+81,14,O=C(O)Cn1ccc2cc(NC(=O)c3ccc(N(CCCl)CCCl)cc3)ccc21
+81,15,O=C(O)Cn1ccc2cc(NC(=O)c3ccc(N(CCCl)CCCl)cc3)ccc21
+81,16,O=C(O)Cn1ccc2cc(NC(=O)c3ccc(N(CCCl)CCCl)cc3)ccc21
+81,17,O=C(O)Cn1ccc2cc(NC(=O)c3ccc(N(CCCl)CCCl)cc3)ccc21
+81,18,O=S(=O)(Nc1cc(Nc2ncc3cc(-c4ccccc4)ccc3n2)cc(OC(F)(F)F)c1)c1ccc(Cl)cc1
+81,19,O=S(=O)(Nc1cccc(Nc2ncc3cc(-c4ccc(O)cc4)ccc3n2)c1)c1ccccc1
+81,20,O=S(=O)(Nc1cccc(Nc2ncc3cc(-c4ccc(O)cc4)ccc3n2)c1)c1ccccc1
+82,0,CCc1ccc(-c2csc(N)c2)cc1
+82,1,CCc1ccc(-c2csc(N)c2)cc1
+82,2,CCc1ccc(-c2csc(N)c2)cc1
+82,3,CCc1ccc(-c2csc(NC(C)=O)c2)cc1
+82,4,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,5,c1ccc(-c2cc(-c3ccccc3)on2)cc1
+82,6,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,7,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,8,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,9,Clc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,O=C(c1cccc(-n2cccc2)c1)c1cccs1
+82,13,c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
+82,14,c1ccc(Nc2nc(-c3cccs3)cs2)cc1
+82,15,c1ccc(Nc2nc(-c3cccs3)cs2)cc1
+82,16,c1ccc(Nc2nc(-c3cccs3)cs2)cc1
+82,17,c1ccc(Nc2nc(-c3cccs3)cs2)cc1
+82,18,c1ccc(Nc2nc(-c3cccs3)cs2)cc1
+82,19,c1ccc(Nc2nc(-c3cccs3)cs2)cc1
+82,20,c1ccc(Nc2nc(-c3cccs3)cs2)cc1
+83,0,CCc1nnc(NC(=O)C2CC2C)s1
+83,1,CCc1nnc(NC(=O)C2CC2C)s1
+83,2,CCc1nnc(NC(=O)C2CC2C)s1
+83,3,CCc1nnc(NC(=O)C2CC2C)s1
+83,4,CCc1nnc(NC(=O)C2CC2C)s1
+83,5,CCc1nnc(NC(=O)C2CC2C)s1
+83,6,CCc1nnc(NC(=O)C2CC2C)s1
+83,7,CCc1nnc(NC(=O)C2CC2C)s1
+83,8,CCCc1nnc(NC(=O)C2CC2)s1
+83,9,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCN(CC)Cc1nccnc1OC(C)C
+83,12,C=CCN(Cc1nccnc1Cl)C(=O)c1cccs1
+83,13,COCc1nnc(NC(=O)C2CC2)s1
+83,14,O=C(Cn1nnc(-c2ccncc2)n1)N1CC2CC1CS2
+83,15,O=C(Cn1nnc(-c2ccncc2)n1)N1CC2CC1CS2
+83,16,O=C(CSc1nnc(N2CCOCC2)s1)Nc1cccc(Cl)n1
+83,17,O=C(CSc1nnc(N2CCOCC2)s1)Nc1cccc(Cl)n1
+83,18,O=C(NCc1nccnc1Cl)C1CCCC2(CCCCC2)C1
+83,19,O=S(=O)(CCn1nnc(-c2ccncc2)n1)C(F)(F)F
+83,20,O=S(=O)(CCn1nnc(-c2ccncc2)n1)C(F)(F)F
+84,0,CCCS(=O)(=O)Nc1ccc(Cl)cc1C(C)C
+84,1,CCCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,2,CCCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,3,CCCS(=O)(=O)Nc1ccc(Cl)cc1C(C)(C)C
+84,4,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,5,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,6,CCS(=O)(=O)Nc1cc(Cl)c(CC(C)C)c(Cl)c1
+84,7,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,8,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,12,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,13,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,14,COC(=O)Cc1ccc(Cl)cc1NC(=O)OC
+84,15,COC(=O)Cc1ccc(Cl)cc1NC(=O)OC
+84,16,CONC(=O)c1ccc(Cl)cc1C#Cc1cccnc1
+84,17,O=C(NCc1ccco1)Nc1ccc(Cl)cc1C(F)(F)F
+84,18,O=C(NCc1ccco1)Nc1ccc(Cl)cc1C(F)(F)F
+84,19,O=C(NCc1ccco1)Nc1ccc(Cl)cc1C(F)(F)F
+84,20,O=C(NCc1ccc(Cl)cc1)Oc1cccc(-c2nn[nH]n2)c1
+85,0,CCC(Oc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC)c1ccccc1
+85,1,CCC(Oc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC)c1ccccc1
+85,2,CCC(Sc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)C(=O)OC1CCOC1=O
+85,3,CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O
+85,4,CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O
+85,5,CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O
+85,6,CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O
+85,7,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccccc43)C12
+85,8,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,9,COC1CCOC2CCN(Cc3ccc(C)o3)C3(C(=O)Nc4ccc(Cl)cc43)C12
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,12,O=C(O)C1=CCC2C(O)C(OCc3ccc(Cl)cc3)CN12
+85,13,O=C(O)C1=CCC2C(O)C(OCc3ccc(Cl)cc3)CN12
+85,14,O=C(O)C1=CCC2C(O)C(OCc3ccc(Cl)cc3)CN12
+85,15,O=S(=O)(c1cc2cc(Br)ccc2[nH]1)N1CC(COc2ccccn2)C2COCC21
+85,16,O=S(=O)(c1cc2cc(Br)cc(Br)c2[nH]1)N1CCC(CO)C1
+85,17,O=S(=O)(c1cc2cc(Br)cc(Br)c2[nH]1)N1CCC(CO)C1
+85,18,O=S(=O)(c1cc2cc(Br)cc(Br)c2[nH]1)N1CCC(CO)C1
+85,19,O=S(=O)(c1cc2cc(Br)cc(Br)c2[nH]1)N1CCC(CO)C1
+85,20,O=S(=O)(c1cc2cc(Br)cc(Br)c2[nH]1)N1CCC(CO)C1
+86,0,Cc1cccnc1SCC(=O)c1ccc(O)cc1O
+86,1,Cc1cccnc1SCC(=O)c1ccc(O)cc1O
+86,2,Cc1cccnc1SCC(=O)c1ccc(O)cc1O
+86,3,Cc1cc2[nH]c(=O)[nH]c(=O)c2nc1SCC(=O)c1ccc2c(c1)CCO2
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+86,6,CC12C=C3C=C(O)C(O)=C(O)C3C1CC(=O)c1ccc(-c3ccc(C(=O)O)cc3)cc12
+86,7,CCSc1ccccc1C(=O)c1ccc(OC)c(OC)c1
+86,8,CCSc1cc2[nH]c3ccccc3c(=O)c2cc1C(=O)c1ccc(OC)c(OC)c1
+86,9,CC1Cc2cc3c(cc2C(C)N1)C(=O)c1c(cnn1Cc1ccccc1)C3=O
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,12,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,13,O=C1C=C(Cc2ccc(O)cc2)C(c2ccc(-c3ccccc3)cc2)C(=O)N1O
+86,14,O=C1C=C(Cc2ccc(O)cc2)C(c2ccc(-c3ccccc3)cc2)C(=O)N1O
+86,15,O=C1CC(c2ccc(O)cc2)CC(=O)N1Cc1ccc(F)cc1
+86,16,O=C1CC(c2ccc(O)cc2)CC(=O)N1Cc1ccc(F)cc1
+86,17,O=C1CC(c2ccc(O)cc2)CC(=O)N1Cc1ccc(F)cc1
+86,18,O=S(=O)(c1ccc(F)cc1)N1CCC(F)(F)c2cc(C#Cc3ccccc3)ccc21
+86,19,O=S(=O)(c1ccc(F)cc1)N1CCC(F)(F)c2cc(C#Cc3ccccc3)ccc21
+86,20,O=S(=O)(c1ccc(F)cc1)N1CCC(F)(F)c2cc(C#Cc3ccccc3)ccc21
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+87,2,CCCN(CCC)C(=S)NN=C(C)c1ccc(Br)cc1
+87,3,CCCN(CCC)C(=S)NN=C(C)c1ccc(Br)cc1
+87,4,CCCN(CCC)C(=S)NN=C(C)c1ccc(Br)cc1
+87,5,CCCN(CCC)C(=S)NN=C(C)c1ccc(Br)cc1
+87,6,CCN(CCC(=NO)c1ccccc1)CC(=O)Nc1ccc(Cl)cc1
+87,7,CCN(CCC(=NO)c1ccccc1)CC(=O)Nc1ccc(Cl)cc1
+87,8,COc1c(C=NNC(=S)NCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,9,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
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+87,13,O=C(NCc1nnc(-c2ccccc2)[nH]1)C(=Cc1ccc(Cl)cc1)[N+](=O)[O-]
+87,14,O=C(NCC(c1ccccc1)N1CCN(c2ccccc2)CC1)C1=CCC(O)C=C1
+87,15,O=C(NCC(c1ccccc1)N1CCN(c2ccccc2)CC1)C1=CCC(O)C=C1
+87,16,O=S(=O)(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12
+87,17,O=S(=O)(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12
+87,18,O=S(=O)(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12
+87,19,O=S(=O)(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12
+87,20,O=S(=O)(NCC(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12
+88,0,CCCCn1c(=O)c2[nH]c(C(C)C(=O)Nc3c(C)cccc3C)nc2n(CCc2ccc(OC)cc2)c1=O
+88,1,CCCCn1c(=O)c2[nH]c(C(C)C(=O)Nc3c(C)cccc3C)nc2n(CCc2ccc(OC)cc2)c1=O
+88,2,CCCCn1c(=O)c2[nH]c(C(C)C(=O)Nc3c(C)cccc3C)nc2n(CCc2ccc(OC)cc2)c1=O
+88,3,Cc1ccccc1CNC(=O)C(C#N)=Cc1cccc(C=CC(=O)NO)c1
+88,4,Cc1ccccc1CNC(=O)C(C#N)=Cc1cccc(OCc2ccc(C(F)(F)F)cc2)c1
+88,5,C=CCN(C(=O)Cc1cccc(Br)c1)C1CCN(CCC(c2ccccc2)c2cccc(C(=O)N(CC)CC)c2)CC1
+88,6,COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCc3ccc(C)o3)ccc2c1=O
+88,7,COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCc3ccc(C)o3)ccc2c1=O
+88,8,COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)N3CCC(C(O)Cc4ccccc4)CC3)ccc2c1=O
+88,9,COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)N3CCC(C(O)Cc4ccccc4)CC3)ccc2c1=O
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,12,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,13,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCSc2cccc(C(F)(F)F)c2)C1
+88,14,O=C(O)C1CCCCC1C(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc21
+88,15,O=C(O)C1CCCCC1C(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc21
+88,16,O=C(O)C1CCCCC1C(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc21
+88,17,O=C(O)C1CCCCC1C(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc21
+88,18,O=C(O)C1CCCCC1C(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc21
+88,19,O=C(O)C1CCCCC1C(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc21
+88,20,O=C(O)C1CCCCC1C(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc21
+89,0,CC[S+]([O-])C(c1ccccc1)c1c(C)cc(O)cc1C
+89,1,CC[S+]([O-])C(c1ccccc1)c1c(C)c(C)c(O)c(C)c1OC
+89,2,CC[S+]([O-])C(c1ccccc1)c1c(C)c(C)c(O)c(C)c1OC
+89,3,CC[S+]([O-])C(c1ccccc1)c1c(C)c(C)c(O)c(C)c1OC
+89,4,CC[S+]([O-])C(c1ccccc1)c1c(C)c(C)c(O)c(C)c1OC
+89,5,CC[S+]([O-])C(c1ccccc1C)N(C)C
+89,6,CN1CCN(CC(O)c2ccccc2F)CC1
+89,7,CN1CCN(CC(O)c2ccccc2F)CC1
+89,8,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1CNC(=S)N1Cc1ccccc1F
+89,12,O=C1CNC(=S)N1Cc1ccccc1F
+89,13,O=C1CNC(=S)N1Cc1ccccc1F
+89,14,O=S(=O)(NC(C1=CC=CCC1O)c1ccccc1F)c1ccccc1
+89,15,O=S(=O)(NC(C1=CC=CCC1O)c1ccccc1F)c1ccccc1
+89,16,O=S(=O)(NC(C1=CC=CCC1O)c1ccccc1F)c1ccccc1
+89,17,O=S(=O)(NN=Cc1ccccc1O)c1ccc(F)cc1
+89,18,O=S(=O)(NN=Cc1ccccc1O)c1ccc(F)cc1
+89,19,O=S(=O)(NC(C1=CC=CCC1O)c1ccccc1F)c1ccc(Cl)cc1
+89,20,O=S(=O)(NC(c1ccccc1F)c1ccc(O)c2ncccc12)c1ccccc1
+90,0,CCC1CC2(CNC1(OC(=O)c1ccc(O)cc1)c1ccccc1)CC(C)(O)C(O)N2
+90,1,CCC1CNC(OC)(c2ccc(O)cc2)C2(C1)CC(O)C(=O)N2
+90,2,CCC1CNC(OC)(c2ccc(O)cc2)C2(C1)CC(O)C(=O)N2
+90,3,CCC1CNC(OC)(c2ccc(O)cc2)C2(C1)CC(O)C(=O)N2
+90,4,CCC1CNC2(NC(=O)c3ccccc32)C2(CCC(=O)C3(C=Nc4ccccc43)C2)C1
+90,5,CC1CCCCC12C(=O)Nc1ccc(O)cc12
+90,6,CC1CCCCC12C(=O)Nc1ccc(O)cc12
+90,7,CCOc1ccc2c(C)c(C)c(=O)oc2c1S(=O)(=O)N1CCC(O)(CO)C1
+90,8,CCOc1ccc2c(C)c(C)c(=O)oc2c1S(=O)(=O)N1CCC(O)(CO)C1
+90,9,COc1ccc(OC2(C(=O)O)CCCCCC2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,13,O=C1OC2(CCCc3cc(O)ccc32)C2(CC(c3ccccc3)(c3ccccc3)CCC2O)C12CCCc1ccc(O)cc12
+90,14,O=C1Cc2cc(OC(=O)c3ccccn3)ccc2O1
+90,15,O=C1Cc2cc(OC(=O)c3ccccn3)ccc2O1
+90,16,O=C1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1
+90,17,O=C1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1
+90,18,O=S(=O)(c1ccccc1)N1CCC(Oc2ccc(F)cc2)C1
+90,19,O=S(=O)(c1ccccc1)N1CCC(Oc2ccc(F)cc2)C1
+90,20,O=S(=O)(c1ccccc1)N1CCC(Oc2ccc(F)cc2)C1
+91,0,Cc1cc(C)nc(SCC(=O)OCC(=O)c2ccc(OC(F)F)c(OC(C)C)c2)n1
+91,1,CC(C#CC(O)(c1ccc(F)cc1)C1CCOCC1)=CCOC(=O)C(C)(C)C
+91,2,CC(C#CC(O)(c1ccc(F)cc1)C1CCOCC1)=CCOc1ccc(C(F)(F)F)cc1
+91,3,CC(C#CC(O)(c1ccc(F)cc1)C1CCOCC1)=CCOc1ccc(C(F)(F)F)cc1
+91,4,CC1=CC(=O)C=C2OC(C(O)C#CC(C)c3ccc(O)c(O)c3)C(O)C(O)C12
+91,5,CC1=CC(=O)C=C2OC(C(O)C#CC(C)c3ccc(O)c(O)c3)C(O)C(O)C12
+91,6,NC(Cc1ccc(O)c(C(F)(F)F)c1)C(=O)OCC1OC(OO)C(O)C(O)C1O
+91,7,CN(CC#CC(C)(C)O)CC12OC3C(=CC(=O)C4=C3C(O)CC(O)C4O)C(O)C1(O)Oc1cc(O)ccc12
+91,8,CN(CC#Cc1ccc(F)c(F)c1)CC(O)COc1cccc2ccccc12
+91,9,N=C(CSC1OC(CO)C(O)C(O)C1O)N(O)CC1OC(O)C(O)C(O)C1O
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,12,CS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,13,CS(=O)(=O)c1ccc(C#CP(=S)(OCC2OC(O)C(O)C(O)C2O)OC(CO)CO)cc1
+91,14,O=P(O)(O)COCC1CS(=O)(=O)CC1COc1ccc(F)c(C(F)(F)F)c1
+91,15,O=P(O)(O)COCC1CS(=O)(=O)CC1COc1ccc(F)c(C(F)(F)F)c1
+91,16,O=P(O)(O)COCC1CS(=O)(=O)CC1COc1ccc(F)c(C(F)(F)F)c1
+91,17,O=P(O)(O)COCC1CS(=O)(=O)CC1COc1ccc(F)c(C(F)(F)F)c1
+91,18,O=S1(=O)CC(COc2ccc(F)c(C(F)(F)F)c2)C(COc2cccc3cccnc23)C1
+91,19,O=S(=O)(c1ccc(F)cc1)C1(C#Cc2cccc3c(O)cc(C(F)(F)F)nc23)CC1
+91,20,O=S(=O)(c1ccc(F)c(C#Cc2cnc(OC3CCOCC3)nc2)c1)C(F)(F)F
+92,0,CCC(=O)Nc1cccc(-c2n[nH]c(=S)n2Cc2cccc(C)c2)c1
+92,1,CCC(=O)Nc1cccc(-c2nn(Cc3cccc(C)c3)c(=S)n2C)c1
+92,2,CCC(=O)Nc1cccc(-c2nn(Cc3cccc(C)c3)c(=S)n2C)c1
+92,3,CCC(=O)Nc1cccc(-c2nn(Cc3cccc(C)c3)c(=S)n2C)c1
+92,4,CCC(=O)Nc1cccc(-c2nn(Cc3cccc(C)c3)c(=S)n2C)c1
+92,5,CCC(=O)Nc1cccc(-c2nn(Cc3cccc(C)c3)c(=S)n2C)c1
+92,6,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,7,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,8,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,9,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,12,CC(C)Cn1c(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
+92,13,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,14,CC(C)Cn1c(-c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n[nH]c1=S
+92,15,COC(=O)c1cccc(Cn2c(-c3cccc(NC(C)=O)c3)n[nH]c2=S)c1
+92,16,COC(=O)c1cccc(Cn2c(-c3cccc(NC(C)=O)c3)n[nH]c2=S)c1
+92,17,O=C(Cn1nc(-c2cccc(C(F)(F)F)c2)n(C2CCCCC2)c1=O)Nc1ccc2ccccc2c1
+92,18,O=C(Cn1nc(-c2cccc(C(F)(F)F)c2)n(C2CCCCC2)c1=O)Nc1ccc2ccccc2c1
+92,19,O=C(Cn1nc(-c2cccc(C(F)(F)F)c2)n(C2CCCCC2)c1=O)Nc1ccc2ccccc2c1
+92,20,O=C(Cn1nc(-c2cccc(C(F)(F)F)c2)n(C2CCCCC2)c1=O)Nc1ccc2ccccc2c1
+93,0,Cc1cc2c(c(N(C)CCCn3cncn3)n1)[SiH2]OC2=O
+93,1,Cc1cc2c(c(N(C)CCCn3cncn3)n1)[SiH2]OC2=O
+93,2,Cc1cccc(N(C)Cc2nc3ccccc3nc2-c2ccccc2)n1
+93,3,Cc1nc2cc(Cl)ccc2nc1NC(Cc1c[nH]c2ccccc12)C(=O)O
+93,4,Cc1nc2ccccc2nc1N1CCCC1C(=O)NCc1cccnc1
+93,5,Cc1c(C(=O)NC2CCN(Cc3ccccn3)C2)sc2ncnc(Nc3ccccc3)c12
+93,6,Cc1c(CN(C)CCn2cncn2)sc2c(N(C)C)ncnc12
+93,7,Cc1c(CN(C)CCn2cncn2)sc2c(N(C)C)ncnc12
+93,8,Cc1[nH]c2c([N+](=O)[O-])cccc2c1-c1ccnc(NCCN(C)C)n1
+93,9,S=C1C2CCN(Cc3ccccn3)CC2=NN1c1nnc(Cc2ccccc2)s1
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,12,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,13,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,14,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,15,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCc1c[nH]c3ccccc13)CC2
+93,16,CSc1nc2ccccc2nc1N1CCCC1CNC(=O)C(C)C
+93,17,O=S1(=O)NCc2ccccc2N1C1CCN(CCc2ccccc2)CC1
+93,18,O=S1(=O)NCc2ccccc2N1C1CCN(CCc2ccccc2)CC1
+93,19,O=S1(=O)c2ccc(C(F)(F)F)cc2NCN1CCn1ccnc1
+93,20,O=S1(=O)c2ccc(C(F)(F)F)cc2NCN1CCn1ccnc1
+94,0,CCCCN(Cc1ccco1)C(=O)Nc1ccc(F)cc1
+94,1,CCCCN(Cc1ccco1)C(=O)Nc1ccc(F)cc1
+94,2,CCCCN(Cc1ccco1)C(=O)Nc1ccc(F)cc1
+94,3,CCCCN(Cc1ccco1)C(=O)Nc1ccc(F)cc1
+94,4,CCOc1ccccc1C(=O)NC1CC1
+94,5,COc1cccc(CNC(=O)c2cc(C)c(C)o2)c1
+94,6,COc1cccc(CNC(=O)c2cc(C)c(C)o2)c1
+94,7,COc1cccc(CNC(=O)c2cc(C)c(C)o2)c1
+94,8,COc1cccc(CNC(=O)c2cc(C)c(C)o2)c1
+94,9,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,13,C#CC(O)CN1CCC2(CC1)OCCO2
+94,14,C#CC(O)CN1CCC2(CC1)OCCO2
+94,15,O=S(=O)(c1ccc(OCc2ccc(F)cc2)cc1)N1CCOCC1
+94,16,O=S(=O)(c1ccc(OCc2ccc(F)cc2)cc1)N1CCOCC1
+94,17,O=S(=O)(c1ccc(OCc2ccc(F)cc2)cc1)N1CCOCC1
+94,18,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
+94,19,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
+94,20,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
+95,0,CCC(=O)Nc1cc(C(=O)O)ccn1
+95,1,CCC(=O)Nc1cc(C(=O)O)ccn1
+95,2,CCC(=O)Nc1cc(C(=O)O)ccn1
+95,3,CCC(=O)Nc1ccc(C(=O)O)cn1
+95,4,Cc1c(C)c(O)c(C(=O)Nc2ccccn2)c(O)c1O
+95,5,Cc1cc(O)c(C(=O)Nc2ccccn2)c(O)c1
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diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_9.csv b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_9.csv
new file mode 100644
index 0000000000000000000000000000000000000000..3e441e0cb24385e18af9bb9edb1467a0ac85d7f6
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/manipulated_data/direction_9.csv
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+70,12,COc1ccccc1NCP(=O)(O)O
+70,13,COc1ccccc1NCP(=O)(O)O
+70,14,COc1ccccc1NCP(=O)(O)O
+70,15,COc1ccccc1NCP(=O)(O)O
+70,16,COc1ccccc1NCP(=O)(O)O
+70,17,COc1ccccc1OCNC(P(=O)(O)O)P(=O)(O)O
+70,18,N#CCNC(=Nc1ccc(O)cc1)N1CCCC1
+70,19,N#CCNc1nccc(Oc2ccccc2)n1
+70,20,N#CCNc1ccc(O)c2ccccc12
+71,0,Nc1c(-c2ccc(Cl)cc2)sc(=O)n1-c1ccccc1
+71,1,Nc1c(-c2ccc(Cl)cc2)sc(=O)n1-c1ccccc1
+71,2,Nc1c(-c2ccc(Cl)cc2)sc(=O)n1-c1ccccc1
+71,3,Nc1c(-c2ccc(Cl)cc2)sc(=O)n1-c1ccccc1
+71,4,Nc1c(-c2ccc(Cl)cc2)sc(=O)n1-c1ccccc1
+71,5,Nc1c(-c2ccc(Cl)cc2)sc(=O)n1-c1ccccc1
+71,6,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,7,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,8,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,9,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,10,Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1
+71,11,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,12,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,13,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,14,Cn1cc(-c2ccc(Cl)cc2)cc1-c1ccccc1
+71,15,COc1ccc2sc(-c3ccc(Cl)cc3)cc2c1
+71,16,COc1ccc2sc(-c3ccc(Cl)cc3)cc2c1
+71,17,COc1ccc2sc(-c3ccc(Cl)cc3)cc2c1
+71,18,COc1cc(-n2c(-c3ccccc3)cnc2Cl)ccc1Cl
+71,19,COc1ccc(-n2c(C)ccc2-c2ccccc2)cc1
+71,20,COc1ccc(-n2c(C)ccc2-c2ccccc2)cc1
+72,0,CN(C(=O)c1ccco1)c1ccccc1
+72,1,CN(C(=O)c1ccco1)c1ccccc1
+72,2,CN(CC(=O)O)S(=O)(=O)c1ccccc1
+72,3,CN(C)C(=O)c1ccco1
+72,4,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,5,O=C(NC(=O)c1ccccc1Cl)c1ccco1
+72,6,O=C(Nc1ccccc1Cl)c1ccco1
+72,7,O=C(Nc1ccccc1Cl)c1ccco1
+72,8,O=C(Nc1ccccc1Cl)c1ccco1
+72,9,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,10,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,11,O=C(Oc1c(Cl)cccc1Cl)c1ccco1
+72,12,N#Cc1ccccc1Br
+72,13,N#Cc1ccccc1Br
+72,14,N#Cc1ccccc1Br
+72,15,N#Cc1ccccc1Br
+72,16,N#Cc1ccccc1O
+72,17,N#Cc1ccccc1O
+72,18,N#Cc1ccccc1O
+72,19,N#Cc1ccccc1O
+72,20,N#Cc1ccccc1O
+73,0,NC(=O)C(N)CC(O)(Cn1cncn1)c1ccccc1
+73,1,CC1(C)CCCC(N(CC(N)=O)CC(F)(F)F)C1
+73,2,CC(=O)N(CC(N)=O)CC(c1cccnc1)N(C)C
+73,3,CC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
+73,4,CC(=O)NC(CC(N)=O)C(=O)NC1CCCCC1
+73,5,CC(=O)NC(CC(N)=O)C(=O)NC1CCCCC1
+73,6,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,7,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,8,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,9,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,10,CC(CNC(C)(C)C)NC(=O)C1CCC1
+73,11,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,12,CCCN(CCC)C(=O)NC(C)c1cnccn1
+73,13,CCCN(CCN(C)C)C(=O)c1cccnc1
+73,14,CCCNC(=S)NC1CC(C)CCC1C
+73,15,CCCNC(=S)NC1CC(C)CCC1C
+73,16,CCCCNC(=S)NC1CCC(F)(F)CC12CCCC1(CCCCC1)C2
+73,17,CCCCNC(=S)NC1CCC(F)(F)CC12CCCC1(CCCCC1)C2
+73,18,CCCCNC(=S)NC1CCC(F)(F)CC12CCCC1(CCCCC1)C2
+73,19,CCCCNC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F
+73,20,CCCCNC1CC2CC(F)(F)CCC2N(C(C)=O)C1
+74,0,NC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1Cc1ccccc1
+74,1,NC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1Cc1ccccc1
+74,2,NC(=O)N1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,3,NC(=O)N1CCN(CCc2cc3cccc(N4CCCC4)c3o2)CC1
+74,4,NC(=O)NN=Cc1cn(Cc2ccccc2)c2c([N+](=O)[O-])cccc12
+74,5,NC(=O)NN=Cc1cn(Cc2ccccc2)c2c([N+](=O)[O-])cccc12
+74,6,NC(=O)NN=Cc1cn(Cc2ccccc2)c2c([N+](=O)[O-])cccc12
+74,7,Cn1c(=O)n(Cc2cccc(C(=O)NC3CCCCC3)c2)c2ccccc21
+74,8,Cn1c(=O)n(Cc2cccc(C(=O)NC3CCCCC3)c2)c2ccccc21
+74,9,CN1CC(=O)N(CCCN2C(=O)c3ccccc3C2=O)c2ccccc21
+74,10,CN1CCN(C(=O)CC2=CS(=O)(=O)c3ccccc32)C(CN2CCCC2)C1
+74,11,CN1CCN(CCc2cc3cccc(N4CCCC4=O)c3o2)CC1
+74,12,CN1CCN(Cc2cc3c(NC(=O)c4ccccc4)cccc3s2)CC1
+74,13,CN1CCN(Cc2cc3c(N4C(=O)c5ccccc5C4=O)cccc3s2)CC1
+74,14,CNS(=O)(=O)Cc1cccc(Nc2ncnc3ccc(-c4ccsc4)cc23)c1
+74,15,COc1ccccc1N1CCN(CCCn2c3c(c4ccccc42)CCCC3)CC1
+74,16,COc1cc2c(Nc3cccc([N+](=O)[O-])c3)ncnc2cc1OCCCN1CCCCC1
+74,17,COc1cc2ncc(C#N)c(Nc3cccc([N+](=O)[O-])c3)c2cc1OCCCN1CCCCC1
+74,18,COc1cccc(Nc2nc3ccccc3cc2C=NNC(N)=O)c1
+74,19,COc1cccc(NC=C2N=C(C)N(Nc3ccnc4ccccc34)C2=O)c1
+74,20,COc1cccc(NC=C2N=C(C)N(Nc3ccnc4ccccc34)C2=O)c1
+75,0,NC(=O)N=C(N)c1ccccc1F
+75,1,NC(=O)NC(=O)c1ccccc1F
+75,2,NC(=O)NC(=O)c1ccccc1F
+75,3,CN(C)C(=O)Nc1ccccc1[N+](=O)[O-]
+75,4,CN(C)C(=O)Nc1ccccc1[N+](=O)[O-]
+75,5,CN(C)C(=O)Nc1ccccc1[N+](=O)[O-]
+75,6,CN(C)C=C[N+](=O)[O-]
+75,7,CN(C)C=C[N+](=O)[O-]
+75,8,CN(C)C=C[N+](=O)[O-]
+75,9,CNC(=O)Nc1ccccc1[N+](=O)[O-]
+75,10,CNC(=O)Nc1ccccc1F
+75,11,O=C(Nc1c(F)cccc1F)NC1CCCCCCC1
+75,12,O=C(Nc1c(F)cccc1F)NC1CCS(=O)(=O)C1
+75,13,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,14,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,15,O=C(Nc1ccccc1[N+](=O)[O-])NC1CCCC1
+75,16,COC1=C(C)C(OC)=C(N)C(OC)C1=O
+75,17,COCNC(=O)c1ccccc1F
+75,18,COCNc1nc2ccccc2nc1OC
+75,19,COCNC1=NS(=O)(=O)c2ccccc21
+75,20,COCNC1=NS(=O)(=O)c2ccccc21
+76,0,NP(=O)(OCCCc1ccccc1)N1CCSC1=O
+76,1,NC(=S)NCCCc1ccccc1
+76,2,NC(=S)NCCCc1ccccc1
+76,3,NC(=S)NCCCc1ccccc1
+76,4,NC(=S)NCCCc1ccccc1
+76,5,CN(CCCc1ccccc1)C1CSCSC1
+76,6,CN(CCCc1ccccc1)C1CSCSC1
+76,7,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,8,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,9,C[N+]1(C)CCN(CCCc2ccccc2)CC1
+76,10,O=C(C=Cc1ccccc1)C1SCCCS1
+76,11,O=C(C=Cc1ccccc1)C1SCCCS1
+76,12,O=c1oc2ccccc2cc1Cc1ccccc1
+76,13,O=c1oc2ccccc2cc1Cc1ccccc1
+76,14,O=c1oc2ccccc2cc1Cc1ccccc1
+76,15,O=c1oc2ccccc2cc1Cc1ccccc1
+76,16,O=CC=Cc1ccccc1
+76,17,c1ccc(CC2SCCCS2)cc1
+76,18,c1ccc(CC2SCCCS2)cc1
+76,19,c1ccc(CC2SCCCS2)cc1
+76,20,c1ccc(CC2SCCCS2)cc1
+77,0,NC(=O)C(Cc1ccccc1Cl)NCC(O)c1cccs1
+77,1,CN(C)C(=O)CCc1nnc(S)n1-c1ccccc1Cl
+77,2,CN(C)C(=O)CCc1nnc(S)n1-c1ccccc1Cl
+77,3,CN(C)C(=O)CCc1nnc(S)n1-c1ccccc1Cl
+77,4,CN(C)CCC(CSc1ccccc1Cl)=NO
+77,5,CN(C)CCC(CSc1ccccc1Cl)=NO
+77,6,CN(C)CCCOc1ccccc1C(C)(C)C
+77,7,CN(C)CCCOc1ccccc1C(C)(C)C
+77,8,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,9,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,10,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,11,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,12,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,13,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,14,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,15,O=C(NCCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1
+77,16,COCCCNCc1occc1C
+77,17,COCCCNCc1occc1C
+77,18,COCCCNCc1occc1C
+77,19,N#CCCNCc1occc1-c1ccccc1
+77,20,N#CCCNCc1occc1-c1ccccc1
+78,0,NC(=O)C(CC(=O)O)NC(=O)c1ccc(F)cc1
+78,1,CC(=O)C(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,2,CC(=O)C(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,3,CC(C)(C(=O)NCc1ccco1)C(c1ccccc1)c1ccc(F)cc1
+78,4,CC(C)(C(=O)NCc1ccco1)C(c1ccccc1)c1ccc(F)cc1
+78,5,CC(C)(C(=O)NCc1ccco1)C(c1ccccc1)c1ccc(F)cc1
+78,6,CC(C)(C(=O)NCc1ccco1)c1ccc(F)c(-c2ccccc2)c1
+78,7,CC(C)(C(=O)NCc1ccco1)c1ccc(F)cc1
+78,8,CC(C)(CO)C(=O)Nc1ccc(C(=O)O)cc1
+78,9,CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,10,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,11,CC(C)(C)NC(=O)C1CCCCC1C(=O)O
+78,12,CC(C)(C)CNC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,13,CC(C)(C)CNC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,14,CCOC(=O)CCn1nc(C)c(Oc2ccc(F)cc2)c1C
+78,15,CCOC(=O)CCn1nc(C)c(Oc2ccccc2)c1C
+78,16,CCCCCNC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,17,CCCCCNC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,18,CCCCCNC(=O)c1ccc(-c2ccc(F)cc2)o1
+78,19,CCCCCOc1cc(N)ccc1C(=O)O
+78,20,CCCCCOc1cc(N)ccc1C(=O)O
+79,0,NC(=O)c1c(Cc2ccccc2)oc2ccccc12
+79,1,NC(=O)c1c(Cc2ccccc2)oc2ccccc12
+79,2,NC(=O)c1oc2ccccc2c1Cc1ccccc1
+79,3,CC(=O)C1=C(Cc2ccccc2)CN=C1C
+79,4,CC(=O)C1=C(Cc2ccccc2)CN=C1C
+79,5,CC(C)=NNC(=O)CCc1ccccc1
+79,6,CC(C)=NNC(=O)Cc1cscn1
+79,7,CC(C)=CC(=O)c1csc2ccccc12
+79,8,CC(C)=CCC(c1ccccc1)c1ccc[nH]1
+79,9,CC(C)=CCc1csc2ccccc12
+79,10,CCOC(=O)C1=C(c2ccccc2)c2ccccc2C(c2ccccc2)O1
+79,11,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+79,12,CCOC(=O)c1sc2ccccc2c1Cc1ccccc1
+79,13,COc1cc(C=CC(=O)c2ccccc2)ccc1O
+79,14,CCOC(=O)c1sc2ncncc2c1-c1ccccc1
+79,15,CCOc1cc(C=CC(=O)c2ccccc2)ccc1O
+79,16,CCOc1cc(C=CC(=O)c2ccccc2)ccc1O
+79,17,CCOc1cc(C=CC(=O)c2ccccc2)ccc1O
+79,18,CCOCc1c(C(=O)O)sc2ccccc12
+79,19,CCOCc1c(-c2ccccc2)sc2ncncc12
+79,20,CCOCCc1cc2ccccc2s1
+80,0,CN(C)C(=O)c1ccsc1C(=O)NCCc1ccccc1
+80,1,CN(C)C(=O)c1sccc1C(=O)NCCc1ccccc1
+80,2,CN(C)c1sc2c(c1C(=O)NCCC(=O)O)CCCC2
+80,3,CN(C)c1c(C=CC(=O)C=Cc2cccs2)cccc1[N+](=O)[O-]
+80,4,CN(C)c1c(C=CC(=O)C=Cc2cccs2)cccc1[N+](=O)[O-]
+80,5,CN(C)c1ccccc1C=CC(=O)C=C(O)C(=O)O
+80,6,COC(=O)c1sc(C(=O)NCC(C)C)cc1NC(=O)c1ccccc1
+80,7,COc1ccc(Cl)c(C(=O)NCC(c2cccs2)N2CCCC2)c1
+80,8,COc1ccc(Cl)cc1NC(=O)CC(=O)Nc1nncs1
+80,9,COc1ccc(OC)c(C(=O)C=CC=Cc2ccccc2)c1
+80,10,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,11,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,12,COc1ccc(OC)c(C=CC(=O)C=C(N)NCc2ccccc2)c1
+80,13,COc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1
+80,14,COc1ccc(OCCC(=O)Nc2nnc(C)s2)cc1
+80,15,N#Cc1ccc(NC(=O)C=Cc2sccc2C(=O)O)cc1
+80,16,N#Cc1ccc(NC(=O)C=Cc2sccc2C(=O)O)cc1
+80,17,N#Cc1ccc(NC(=O)C=Cc2sccc2C(=O)O)cc1
+80,18,N#Cc1ccc(NC(=O)c2sccc2C(=O)O)cc1
+80,19,N#Cc1ccc(NC(=O)c2sccc2-c2ccccc2)cc1
+80,20,N#Cc1ccc(NCc2sccc2C(=O)O)cc1
+81,0,CN(C)C=NC(=O)N1CCCC1C(=O)Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1
+81,1,CC(NC(=O)C(NC(=O)c1ccc2ccccc2c1)C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
+81,2,CC(NC(=O)C(NC(=O)c1ccc2ccccc2c1)C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
+81,3,COc1ccccc1N(C)C(=O)CN(C)CC(=O)Nc1ccc2ccccc2c1
+81,4,COc1ccccc1NC(=O)N(C)CC1Oc2c(NC(=O)c3ccc(Cl)cc3)cccc2C(=O)N(C(C)CO)CC1C
+81,5,COc1ccccc1NC(=O)N(C)CC1Oc2c(NC(=O)c3ccc(Cl)cc3)cccc2C(=O)N(C(C)CO)CC1C
+81,6,COc1ccccc1NC(=O)N(C)CC1Oc2c(NS(C)(=O)=O)cccc2C(=O)N(C(C)CO)CC1C
+81,7,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,8,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,9,COc1ccccc1NC(=O)Nc1ccc(-c2nc(N3CCCC3)c3cc(OC)c(OC)cc3n2)cc1
+81,10,COc1ccccc1NC(=O)Nc1cccc2c(-c3ccc(C)cc3)nc(N(C)C)nc12
+81,11,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,12,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,13,COCCN1CCC(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccc(C)c3)cc2)CC1
+81,14,N#CCNC(=O)Nc1ccc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2c1
+81,15,N#CCNC(=O)Nc1ccc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2c1
+81,16,N#CCNC(=O)Nc1ccc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2c1
+81,17,N#CCNc1cccc(NC(=O)c2ccc3cc(OCc4ccc5ccccc5n4)ccc3c2)c1
+81,18,N#CCNC1CCN(C(=O)c2ccc(Nc3ncc4ccccc4n3)cc2)CC1
+81,19,N#CCNC1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2)CC1
+81,20,N#CCNC1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2)CC1
+82,0,O=[N+]([O-])c1cccc(C(=Cc2ccccc2)c2ccccc2)c1
+82,1,O=[N+]([O-])c1cccc(C(=Cc2ccccc2)c2ccccc2)c1
+82,2,O=[N+]([O-])c1cccc(C(=Cc2ccccc2)c2ccccc2)c1
+82,3,O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3)n2)c1
+82,4,Fc1cccc2c1OCC(Cn1ccnc1)=C2
+82,5,Fc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,6,Fc1cccc(-c2csc(-c3ccccc3)c2)c1
+82,7,Fc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,8,Fc1cccc(-c2ccc(-c3ccccc3)s2)c1
+82,9,COc1cccc(-c2csc(NC(=N)N)n2)c1
+82,10,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,11,c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
+82,12,c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1
+82,13,c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1
+82,14,c1ccc(-c2ccc(Nc3nccs3)cc2)cc1
+82,15,c1ccc(-c2ccc(Nc3nccs3)cc2)cc1
+82,16,c1ccc(-c2ccc(Nc3nccs3)cc2)cc1
+82,17,c1ccc(-c2ccc(Nc3nccs3)cc2)cc1
+82,18,c1ccc(-c2ccc(Nc3nccs3)cc2)cc1
+82,19,c1ccc(COc2ccc(-c3cccs3)cc2)cc1
+82,20,c1ccc(COc2ccc(-c3cccs3)cc2)cc1
+83,0,NC(=O)CC(NC(=O)C1CC1)C(=O)O
+83,1,NC(=O)CC1=NC(=C(c2cccnc2)c2ccccn2)C=C1
+83,2,NC(=O)CC1=NC(=C(c2cccnc2)c2ccccn2)C=C1
+83,3,NC(=O)CC1=NC(=C(c2cccnc2)c2ccccn2)C=C1
+83,4,CC(C=CC(=O)NO)=CC(C)C(F)(F)F
+83,5,CC(C=CC(=O)NO)=Cc1ccccn1
+83,6,CC(C=CC(=O)NO)=Cc1ccccn1
+83,7,CC(C)Cn1nnc(C(=O)N(C)C)n1
+83,8,CC(C)Cn1nnc(C(=O)N(C)C)n1
+83,9,Cc1nonc1CC(=O)NC1CC1
+83,10,Cc1nonc1CC(=O)NC1CC1
+83,11,CCCc1nnc(NC(=O)c2cnccc2F)s1
+83,12,CCCCn1nnnc1C(C)NS(=O)(=O)c1ccccn1
+83,13,CCCCn1nnnc1C1CCCC2(CCCCC2)C1
+83,14,CCCCn1nnc(C(=O)N2CCCC2O)n1
+83,15,CCCCn1nnc(C(=O)N2CCCC2O)n1
+83,16,CCCCNC(=O)c1cnc(Cl)cn1
+83,17,CCCCNc1nccnc1C(=O)O
+83,18,CCCCCN1CC2(CCCCC23CCCCC3)C(O)(C2CC2)C2(C=CCC(O)C2)C2(C=CC=CC2)C12CCCC1(CCCCC1)C2
+83,19,CCCCCN1CC2(CCCCC23CCCCC3)C(O)(C2CC2)C2(C=CCC(O)C2)C2(C=CC=CC2)C12CCCC1(CCCCC1)C2
+83,20,CCCCCN1CC2(CCCCC23CCCCC3)C(O)(C2CC2)C2(C=CCC(O)C2)C2(C=CC=CC2)C12CCCC1(CCCCC1)C2
+84,0,CC(=O)N1C(C)CN(Cc2ccc(Cl)cc2Cl)C(C(=O)O)C1c1ccccc1
+84,1,CC(=O)N1C(C)CN(Cc2ccc(Cl)cc2Cl)C(C(=O)O)C1c1ccccc1
+84,2,CC(=O)NC(C)c1ccc(Cl)cc1C#Cc1ccccc1
+84,3,CC(=O)NC(C)c1ccc(Cl)cc1C(F)(F)F
+84,4,CC(=O)NC(C)c1ccc(Cl)cc1C(F)(F)F
+84,5,CC(=O)NC(C)c1ccc(Cl)cc1C(F)(F)F
+84,6,CC(=O)NC(C)(c1ccc(O)cc1)c1ccc(Cl)cc1Cl
+84,7,CC(O)(OCc1cccc(Cl)c1)c1nnc(-c2ccc(Cl)cc2)o1
+84,8,CCS(=O)(=O)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
+84,9,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,10,CCS(=O)(=O)Nc1ccc(Cl)cc1CC(C)C
+84,11,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1[N+](=O)[O-]
+84,12,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1[N+](=O)[O-]
+84,13,CCNC(=O)Oc1cc(C)c(Cc2cccnc2)cc1[N+](=O)[O-]
+84,14,CCOC(=O)Nc1cc(Cl)ccc1CC
+84,15,CCOc1c(OC)c(Cc2ccc(Cl)cc2)c2oc(=O)cc(-c3ccc(Cl)cc3)c2c1OC
+84,16,CCOc1c(OC)c(Cc2ccc(Cl)cc2)c2oc(=O)cc(-c3ccc(Cl)cc3)c2c1OC
+84,17,CCOc1c(OC)c(Cc2ccc(Cl)cc2)c2oc(=O)cc(-c3ccc(Cl)cc3)c2c1OC
+84,18,CCOCNc1cc(Cl)c(CC)cc1Cl
+84,19,CCOCNc1cc(Cl)c(CC)cc1Cl
+84,20,CCOCNc1cc(Cl)c(CC)cc1Cl
+85,0,CN(C(=O)c1cc(-c2ccc(Cl)cc2)oc1-c1cc2ccccc2[nH]1)c1cccc2ccccc12
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+85,4,CN(C)C1CCC2(CCCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C2)OC1
+85,5,O=c1nc(OCC2CCCO2)cc2n1CCc1cc(Cl)cc(Cl)c1-2
+85,6,O=C(c1cc(=O)c2ccc(Cl)cc2[nH]1)N1CC(Oc2ccccn2)CC1COc1ccccc1
+85,7,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,8,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,9,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,10,O=C(c1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O)N1CCCC1CO
+85,11,O=C1CC2(CCN(Cc3ccc(Br)o3)CC2)Oc2ccc(Br)cc21
+85,12,COC1CC2(CCN(Cc3ccc(C)o3)CC2)Oc2ccc(Br)cc21
+85,13,COc1ccc(C2C3=C(CCCC3=O)N(NC(=O)c3ccco3)C(=N)C2C#N)cc1
+85,14,N#Cc1cnn2cc(C3CCCCCC3)c(Oc3cccc(Cl)c3)nc12
+85,15,N#Cc1[nH]c2cc(Cl)ccc2c1-c1[nH]c2cc(O)ccc2c1Br
+85,16,N#Cc1cc2ccc(OCc3cnc4ccccc4c3)cc2[nH]1
+85,17,N#Cc1cc2ccc(OCc3cnc4ccccc4c3)cc2[nH]1
+85,18,N#Cc1c[nH]c2c(-c3ccc(Br)cc3)n3ncc(Br)c3nc12
+85,19,N#CC1CCCCC12CN(c1ccc(Br)cn1)CC2CO
+85,20,N#CC1CCCCC12CN(c1ccc(Br)cn1)CC2CO
+86,0,Nc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)c1C(=O)OCc1ccccc1
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+86,9,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
+86,10,COc1ccccc1S(=O)(=O)N1Cc2ccccc2C1c1ccc(C)cc1
+86,11,COc1ccccc1Sc1ccc(C(=O)c2ccc(O)cc2)c(C)c1
+86,12,COc1ccccc1Sc1ccc(C(=O)c2ccc(O)cc2)c(O)c1
+86,13,COc1ccccc1Sc1ccc(C(=O)c2ccc(O)cc2)c(O)c1
+86,14,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,15,COc1ccccc1Sc1ccc(C(=O)O)c(C(=O)O)c1
+86,16,COc1ccccc1Oc1ccc(-c2cc(=O)sc3ccccc23)cc1
+86,17,CCOc1ccccc1Sc1ccc(C(=O)O)c(C)c1
+86,18,CCOc1ccccc1C1c2ccsc2CCN1C(=O)c1ccc(O)cc1
+86,19,c1ccc(OCc2ccc3c(c2)Cc2ccccc2-3)cc1
+86,20,c1ccc(OCc2ccc3c(c2)Cc2ccccc2-3)cc1
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+87,1,CN(C(=O)CC[N+](C)(C)Cc1ccccc1)C(CN1CCCC1O)c1ccccc1
+87,2,CN(CC(=O)NCc1ccccc1)C(=O)C(Cc1ccccc1)NCP(=O)(O)O
+87,3,CN(CC(=O)NCc1ccccc1)C(=O)C(Cc1ccccc1)NCP(=O)(O)O
+87,4,CN(CC(=O)NCc1ccccc1)CC(O)c1ccc([N+](=O)[O-])cc1
+87,5,CN(CC(N)=O)CC(=O)NN=Cc1ccc([N+](=O)[O-])cc1
+87,6,CNC(=S)NN=C(C)CC(=O)NCc1ccccc1
+87,7,O=C(NN=CC=Cc1ccccc1)C(=Cc1ccccc1)c1ccc(Cl)cc1
+87,8,COc1c(NC(=O)CC(C)=NNC(N)=S)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,9,COc1c(NC(=O)CC(C)=NNC(N)=S)cc([N+](=O)[O-])cc1[N+](=O)[O-]
+87,10,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,11,COc1ccccc1NC(=S)NN=CC=Cc1ccccc1
+87,12,COc1ccccc1CN=C(S)NNC(=O)c1ccc(C)cc1
+87,13,COCCn1nnnc1C(c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1
+87,14,N#Cc1nnc(NN=Cc2ccc(O)c(O)c2)s1
+87,15,N#CC[N+]1(CCNC(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1
+87,16,N#CCn1nnnc1C(c1cccc2ccccc12)N1CCN(c2ccccc2)CC1
+87,17,N#CCn1nnnc1CN(Cc1ccccc1)C(=O)c1ccco1
+87,18,CN(C)c1nc(NCC#N)nc(SCC(=O)c2ccccc2)n1
+87,19,CN(C)c1nc(NCC#N)nc(SCC(=O)c2ccccc2)n1
+87,20,N#CCNCC(=NNc1ccccc1)C(=O)c1ccc(Cl)cc1
+88,0,N=C(N)N1CCCC1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
+88,1,N=C(N)N1CCCC1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
+88,2,N=C(N)N1CCCC1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
+88,3,N=C(N)Nc1cccc(C(=O)N2CC3(CC(c4cccc(C#CC5(O)CCCCC5)c4)=NO3)CC2C(=O)O)c1
+88,4,N=C(N)Nc1cccc(C(=O)N2CC3(CC(c4cccc(C#CC5(O)CCCCC5)c4)=NO3)CC2C(=O)O)c1
+88,5,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCCc2ccccc2)c1
+88,6,O=C(CN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)Nc1cccc(C(=O)OCCCc2ccccc2)c1
+88,7,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,8,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(Cc3ccc(O)cc3)o2)c1
+88,9,O=C(CN1C(=O)c2ccc(C(=O)O)cc2C1=O)Nc1cccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
+88,10,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C(Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
+88,11,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
+88,12,O=CC1C(CO)C2Cn3c(ccc(C=Cc4ccccc4)c3=O)C2N1C(=O)c1cccc(C(F)(F)F)c1
+88,13,O=CCN(Cc1cccc(C(F)(F)F)c1)C1CCC(N2C(=O)N(Cc3cccc(Cl)c3)C(=O)C2c2ccc(Cl)cc2)CC1
+88,14,N#Cc1ccccc1NC(=O)C1NC(C(=O)NCc2cccc(Cl)c2)C(c2ccc(Oc3ccccc3)cc2)C12C(=O)Nc1cc(Cl)ccc12
+88,15,N#Cc1cccc(NC(=O)C2NC(C(=O)Nc3ccccc3C#N)C3(C(=O)Nc4cc(Cl)ccc43)C2c2ccco2)c1
+88,16,N#Cc1cccc(NC(=O)C2NC(C(=O)Nc3ccccc3C#N)C3(C(=O)Nc4cc(Cl)ccc43)C2c2ccco2)c1
+88,17,N#Cc1ccccc1CN1C(=O)C2ON=C(c3cc(O)c(O)c(OCc4cccc(C(F)(F)F)c4)c3)C2C1=O
+88,18,N#CCCN1Cc2cccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c2C1=O
+88,19,N#CCCn1c(C(=O)Nc2cccc(Br)c2)nc2cc(C(=O)N3CCC(CO)CC3)ccc21
+88,20,N#CCCn1c(-c2cccc(OC(=O)c3ccc(Br)cc3)c2)nc2cc(C(=O)N3CCCCC3)ccc21
+89,0,NS(=O)(=O)ON=C(Cc1ccccc1Cl)c1ccccc1
+89,1,NS(=O)(=O)N=C(NCc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
+89,2,NS(=O)(=O)N=C(NCc1ccccc1F)c1ccc(Cl)cc1
+89,3,NS(=O)(=O)NC(C(=O)c1ccccc1F)c1ccccc1
+89,4,Cn1c(=O)n(CC(c2ccccc2)c2c(F)cccc2F)c2ccccc21
+89,5,Cn1c(=O)n(CC(c2ccccc2)c2c(F)cccc2F)c2ccccc21
+89,6,Cn1c(=N)n(CC(=O)c2cccc(Cl)c2)c2ccccc21
+89,7,O=C1NCCN1CC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
+89,8,O=c1[nH]c2c(O)cccc2n1CC1(c2ccccc2)CC1
+89,9,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,10,O=c1[nH]c2ccccc2n1CC1(c2ccccc2)CC1
+89,11,O=C1CNC(=S)N1Cc1ccccc1F
+89,12,O=C1CNC(=S)N1Cc1ccccc1F
+89,13,O=C1CNC(=S)N1Cc1ccccc1F
+89,14,O=C1CNC(=S)N1Cc1ccccc1F
+89,15,O=CN(O)Cc1cccc([N+](=O)[O-])c1
+89,16,O=CN(O)Cc1cccc([N+](=O)[O-])c1
+89,17,O=CN1CCN(Cc2ccc3c(c2)OCO3)CC1
+89,18,N#CNC(=Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
+89,19,N#CNC(=Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
+89,20,N#CNC(=Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
+90,0,CN(NC(=O)C1CCCC2(CCCCC2)C1)S(=O)(=O)c1ccc(C(=O)O)cc1
+90,1,CN(NC(=O)C1CCCC2(CCCCC2)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
+90,2,CC(=NNC(=O)C1CC2(CCCCC2)CC2(CCCCC2)C1)S(=O)(=O)C1(C(=O)O)CC(O)CN1
+90,3,CC(=NNC(=O)c1ccc(O)c(O)c1)c1ccccn1
+90,4,CC(SC(=S)N1CCc2ccccc21)C(=O)O
+90,5,COc1ccc2oc(=O)c(C(=O)O)cc2c1
+90,6,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,7,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2)cc1
+90,8,COc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)C(C)C)cc1
+90,9,COc1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)cc1
+90,10,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,11,COc1ccc(OC2(C(=O)O)C(=O)Nc3ccccc32)cc1
+90,12,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
+90,13,COc1ccc(OC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
+90,14,CCOc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,15,CCOc1ccc(S(=O)(=O)N2CCC(O)(c3ccccc3)C2)cc1
+90,16,N#Cc1cn(S(=O)(=O)c2ccc(O)cc2)c2ccccc12
+90,17,N#Cc1cn(S(=O)(=O)c2ccc(O)cc2)c2ccccc12
+90,18,N#Cc1cn(S(=O)(=O)c2ccc(O)cc2)c2ccccc12
+90,19,N#Cc1cn(S(=O)(=O)c2ccc(O)cc2)c2ccccc12
+90,20,N#Cc1cn(S(=O)(=O)c2ccc(O)cc2)c2ccccc12
+91,0,NS(=O)(=O)C(C#CC(O)(C#Cc1ccc(F)c(F)c1)C(F)(F)F)(Cc1ccc2ccccc2c1)C(F)(F)F
+91,1,NS(=O)(=O)C(C#CC(O)(C#Cc1ccc(F)c(F)c1)C(F)(F)F)(Cc1ccc2ccccc2c1)C(F)(F)F
+91,2,NS(=O)(=O)C(C#CC(O)(C#Cc1ccc(F)c(F)c1)C(F)(F)F)(Cc1ccc2ccccc2c1)C(F)(F)F
+91,3,NS(=O)(=O)C(C#Cc1ccc(F)c(F)c1)C(O)C1OC(CO)C(O)C(O)C1O
+91,4,NS(=O)(=O)C(C#Cc1ccc(F)c(F)c1)C(O)C1OC(CO)C(O)C(O)C1O
+91,5,NS(=O)(=O)c1cc(C(F)(F)F)ccc1C#CC(O)c1cc2ccccc2cc1OCc1ccc(F)cc1
+91,6,NS(=O)(=O)c1cc(C#CP(O)(=S)C(O)CC(O)CC(O)CC(=O)O)ccc1O
+91,7,N=C(S)C1(C#Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)CC1
+91,8,N=C(S)C1(C#Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)CC1
+91,9,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,10,N=C(N)c1ccc(C2=C(C(O)c3cc4cc(O)ccc4cc3O)C(P(=O)(O)O)CC2)cc1
+91,11,O=C(C1=CC(C2CC2)CC(OCc2ccc(OC(F)(F)F)cc2)O1)N1CCc2onc(C(F)(F)F)c2C1
+91,12,O=C(C1=CC(C2CC2)CC(OCc2ccc(OC(F)(F)F)cc2)O1)N1CCc2onc(C(F)(F)F)c2C1
+91,13,O=C(C1CS(=O)(=O)CC1O)N1C(CO)CCC1c1ccc(F)c(F)c1
+91,14,O=C(CSc1nc(O)c2cc3c(cc2n1)OCO3)c1ccc(OCc2ccc(F)cc2)cc1
+91,15,O=C(CSc1nc(O)c2cc3c(cc2n1)OCO3)OCC1OC(O)C(O)C(O)C1O
+91,16,O=C(CSc1nc(O)c2cc3c(cc2n1)OCO3)OCc1ccc2c(c1)OCO2
+91,17,O=C(CSc1nc(O)c2cc3c(cc2n1)OCO3)OCc1ccc2c(c1)OCO2
+91,18,O=C(CSc1nc(O)c2cc3c(cc2n1)OCO3)OCc1ccc2c(c1)OCO2
+91,19,O=Cc1ccc(OCC#Cc2cnc(O)nc2O)c(O)c1
+91,20,O=Cc1ccc(OCC#Cc2cnc(O)nc2O)cc1O
+92,0,NC(=O)C(Cn1cc(-c2cccc(C(F)(F)F)c2)nn1)NC(=O)c1ccc2ccccc2c1
+92,1,CC(=O)C(C(=O)Nc1cccc(-c2nc3ccccc3s2)c1)c1nc2ccccc2nc1N
+92,2,CC(=O)C(C(=O)Nc1cccc(-c2nc3ccccc3s2)c1)c1nc2ccccc2nc1N
+92,3,CC(=O)C(Cn1cc(-c2cccc(C(F)(F)F)c2)nn1)NC(=O)c1ccc2ccccc2c1
+92,4,CC(=O)C(Cn1ncc2cc(-c3ccccc3C(=O)O)ccc21)NC(=O)c1ccccc1
+92,5,CC(=O)C(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(C#N)cc1
+92,6,CC(=O)c1cccc(NC(=O)c2ccc3nc(Cc4ccccc4)sc3c2)c1
+92,7,CC(=O)Cc1nn(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c(=O)n1-c1ccccc1
+92,8,CC(=O)CC1CN(c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)CC(C)O1
+92,9,CC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1
+92,10,CCC(C(=O)Nc1cccc(-c2cc(Nc3cccc(C)c3)ncn2)c1)n1cncn1
+92,11,CCC(Cn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)NC(=O)c1ccnn1C
+92,12,CCC(C)Nc1ncnc2ccc(-c3cnc(NC(C)=O)s3)cc12
+92,13,CCCC(Nc1ncnc2ccc(-c3cnc(C(=O)O)s3)cc12)c1ccccc1F
+92,14,CCCC(Nc1ncnc2ccc(-c3cnc(C(=O)O)s3)cc12)c1ccccc1
+92,15,CCCCN(Cc1ccc2cnn(-c3nnc(C)s3)c2c1)c1nc(C)cs1
+92,16,CCCCN(Cc1ccc2cnn(-c3nnc(C)s3)c2c1)c1cccc(C(F)(F)F)c1
+92,17,CCCCNc1ncnc2ccc(-c3cnc(-n4cnnc4)s3)cc12
+92,18,CCCCNc1ncnc2ccc(-c3cnc(-n4cnnc4)s3)cc12
+92,19,CCCCCn1ncc2cc(-n3c(-c4ccccc4)nnc3-c3cccnc3)ccc21
+92,20,CCCCCn1ncc2cc(-n3c(-c4ccccc4)nnc3-c3cccnc3)ccc21
+93,0,Nc1ccn(CC(CNC(=O)c2ccccc2)CP(=O)(O)O)c(=O)n1
+93,1,Nc1ccn(CC(CNC(=O)c2ccccc2)CP(=O)(O)O)c(=O)n1
+93,2,Nc1ccn(CC(CNC(=O)c2ccccc2)CP(=O)(O)O)c(=O)n1
+93,3,Nc1ccn(CC(CN2CCCC2)Cn2c(S)nc3ccccc32)c(=O)n1
+93,4,Cn1c(=O)c2c(ncn2CCCn2cncn2)n(C)c1=O
+93,5,Cn1c(=O)c2c(ncn2CCCn2cncn2)n(C)c1=O
+93,6,CN(C)Cc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCO2)c2ccccc12
+93,7,CN(C)Cc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCO2)c2ccccc12
+93,8,CN(C)Cc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCO2)c2ccccc12
+93,9,CN(Cc1ccccc1)Cc1ccc2c(n1)c(C(=O)NC1CCSc3ccccc31)cn2C
+93,10,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,11,O=c1[nH]c(N2CCOCC2)nc2c1CCN(CCCO)CC2
+93,12,O=c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2n1Cc1ccccc1
+93,13,COc1ccc2c(NCCNC(=O)c3cccs3)nc(N3CCCC3)nc2n1
+93,14,c1ccc(-c2cc(-c3ccc[nH]3)nc(Nc3nc4ccccc4s3)n2)nc1
+93,15,O=C1c2c(cc(NCCN3CCN(c4ncccn4)CC3)c3ccccc23)CN1Cc1ccccc1
+93,16,c1ccc(Nc2ncnc3c2c(-c2ccccc2)nn3CCN2CCCC2)cc1
+93,17,c1ccc(Nc2ncnc3c2c(-c2ccccc2)nn3CCN2CCCC2)cc1
+93,18,c1ccc(Cn2cnc3c(NCc4ccccn4)ncnc32)cc1
+93,19,c1ccc(Cn2cnc3c(NCc4ccccn4)ncnc32)cc1
+93,20,c1ccc(Cn2cnc3c(NCc4ccccn4)ncnc32)cc1
+94,0,CN(CC(O)COc1ccc(F)cc1)C(=O)c1ccccc1
+94,1,O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C1CC1
+94,2,O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C1CC1
+94,3,O=C(c1ccco1)N1CCC(Nc2ccc(F)cc2)CC1
+94,4,O=C(c1ccco1)N1CCC(Nc2ccc(F)cc2)CC1
+94,5,O=C(c1ccco1)N1CCC(Nc2ccc(F)cc2)CC1
+94,6,O=C(COc1ccc(F)cc1)NC(c1ccccc1)C1CC1
+94,7,O=C(COc1ccc(F)cc1)NC(c1ccccc1)C1CC1
+94,8,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,9,O=C(COc1ccc(F)cc1)NC12CCCCC1C2
+94,10,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,11,O=C(COc1ccc(F)cc1)NC1CCC(F)(F)CC1
+94,12,N#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3)co2)c1
+94,13,N#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3)co2)c1
+94,14,N#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3)co2)c1
+94,15,N#Cc1cccc(NC(=O)c2ccc(Br)o2)c1
+94,16,N#Cc1cccc(OCC(O)CN2CCOCC2)c1
+94,17,N#Cc1cccc(OCCN2CCOCC2)c1
+94,18,N#CCCN1CCC(Oc2ccc(F)cc2)CC1
+94,19,N#CCCN1CCC(Oc2ccc(F)cc2)CC1
+94,20,N#CCCN1CCC(Oc2ccc(F)cc2)CC1
+95,0,NC(=O)C(Cn1ccnc1)Oc1ccc(Cl)cc1
+95,1,NC(=O)C(Cn1ccnc1)Oc1ccc(Cl)cc1
+95,2,NC(=O)CNC(=O)c1ccc2ccccc2n1
+95,3,NC(=O)CNc1nc(O)cc(-c2ccncc2)n1
+95,4,NC(=O)CNc1nc(O)cc(-c2ccncc2)n1
+95,5,NC(=O)CNc1nc(O)cc(-c2ccncc2)n1
+95,6,NC(=O)CNc1nc(O)cc(-c2ccncc2)n1
+95,7,NC(=O)CNc1nc(O)c2c(n1)CCCC2
+95,8,CN(CCC(=O)Nc1ccccn1)C1CCc2ccccc2C1
+95,9,CNC(=O)c1nc(Oc2ccc(Cl)cc2)c2ccccc2n1
+95,10,CNC(=O)c1ccc(OCc2ccccc2)cn1
+95,11,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,12,CNC(=O)c1ccc(Oc2ccccc2)cn1
+95,13,COc1cc(OC)c(CNC(=O)c2ccccn2)c(OC)c1
+95,14,COc1ccc(CNC(=O)c2ccccn2)cc1OC
+95,15,COc1ccc(CNc2ccc(O)cn2)cc1OC
+95,16,COc1ccc(CNc2ccc(OC)cn2)cc1
+95,17,COc1ccc(CNc2ccc(OC)cn2)cc1
+95,18,COc1ccc(CNc2ccc(OC)cn2)cc1
+95,19,COc1ccc(CNc2ccc(OC)cn2)cc1
+95,20,COc1ccc(CNc2ccc(OC)cn2)cc1
+96,0,Cc1ccc(=O)n(Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2OCc2ccccc2)n1
+96,1,Cc1ccc(=O)n(Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2OCc2ccccc2)n1
+96,2,Cc1oc(-c2ccccc2OCC(=O)NCc2ccc(F)cc2)nc1CN1CCCCC1
+96,3,Cc1oc(C2CCN(C(=O)C=Cc3cccc(O)c3)CC2)nc1C(=O)N(C)C
+96,4,CC1CN(C(C)CO)S(=O)(=O)c2ccc(Br)cc2OC1CN(C)Cc1cccc(C(=O)O)c1
+96,5,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2cccc(OCCN3CCCCC3)c12
+96,6,Cc1c(C(=O)N2CCC(CN(C)C)CC2)oc2c(-c3ccccc3)cccc12
+96,7,CC1CCCC2(C1)C(C)(C)OC(CNCc1ccccc1)CC2(c1ccccc1)c1cccc(O)c1
+96,8,CC1CCCCC1N(CCc1ccccc1)C(=O)c1cccc(OCc2ccccc2)c1
+96,9,CC1CCCCC1NC(=O)c1cc(CO)cc(CN2CCCC2)c1
+96,10,CCOc1ccc2c(c1)CCC(CNC(=O)c1cccc(OC)c1)CO2
+96,11,CCOc1ccc2c(c1)Cc1ccccc1C(CNC(=O)c1cccc(OC)c1)O2
+96,12,CCOC1CC2(CCN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2)c2ccccc21
+96,13,CCOC1CC2(CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccccc21
+96,14,CCOc1cccc2nccc(NCc3cc(OC)c(OC)c(OC)c3)c12
+96,15,CCOCC1Cc2ccccc2C12CCN(C(=O)c1cccc(OC)c1)CC2
+96,16,CCOCC1CCCC12CCN(C(=O)c1cccc(OC)c1)CC2
+96,17,CCOCC1CCCC12CCN(C(=O)c1cccc(OC)c1)CC2
+96,18,CCOCC1CCCC12CCN(C(=O)c1cccc(OC)c1)CC2
+96,19,c1ccc(COC2CC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1
+96,20,c1ccc(COC2CC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1
+97,0,NC(CC(CC(=O)O)C(=O)O)C(=O)O
+97,1,C[N+](C)(C)C(CCC(=O)c1ccccn1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
+97,2,C[N+](C)(C)CC(CC(=O)c1ccccn1)c1ccc(Cl)c(Cl)c1
+97,3,C[N+](C)(C)CC(CC(=O)c1ccccn1)c1ccc(Cl)c(Cl)c1
+97,4,COc1cccc(C(CC(C)=O)C(=O)O)c1Cl
+97,5,COc1cccc(C(CC(C)=O)C(=O)O)c1Cl
+97,6,COc1cccc(C(CC(C)=O)C(=O)O)c1Cl
+97,7,COc1cccc(C(CC(C)=O)C(=O)O)c1Cl
+97,8,COc1cccc(C(CC(C)=O)C(C)(C)C)c1
+97,9,COc1cccc(CC(C)C(C)C(=O)O)c1
+97,10,COc1cccc(CC(C(C)=O)C(=O)O)c1
+97,11,N#Cc1cccc(C(Cc2cccnc2)c2ccc(Cl)cc2)c1O
+97,12,N#Cc1cccc(C(Cc2cccnc2)c2ccc(Cl)cc2)c1
+97,13,N#Cc1cccc(-c2cc(C(CCl)c3ccccc3)ccn2)c1
+97,14,N#Cc1cccc(-c2cc(C(CCl)c3ccccc3)ccn2)c1
+97,15,N#Cc1cccc(-c2cc(C3(C#N)CC3)ccn2)c1
+97,16,N#Cc1cccc(-c2cc(C3(C#N)CC3)ccn2)c1
+97,17,N#Cc1cccc(-c2cc(C3(C#N)CC3)ccn2)c1
+97,18,N#CCc1ccc(-c2cncc(C(F)(F)F)c2)cc1
+97,19,N#CCCc1cc(C(F)(F)F)ccn1
+97,20,N#CCCc1cc(C(F)(F)F)ccn1
+98,0,CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)O
+98,1,CC(=O)NCCC(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
+98,2,CC(=O)NCCC(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
+98,3,CC(C)NCC(O)COc1ccccc1C(=O)c1ccccc1
+98,4,CC(C)NCC(O)COc1ccccc1C(=O)c1ccccc1
+98,5,CC(C)NCC(O)COc1ccccc1C(=O)c1ccccc1
+98,6,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,7,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,8,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,9,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,10,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,11,CCN(CC)CCCNC(=O)c1ccccc1OCc1ccccc1
+98,12,CCOCCCNC(=O)c1ccccc1OCc1ccccc1
+98,13,CCOCCCNCC(O)c1ccccc1O
+98,14,CCOCCCNCC(O)c1ccccc1O
+98,15,CCOCCCNCC(O)c1ccccc1O
+98,16,CCOCCCNCC(O)c1ccccc1O
+98,17,CCOCCCNCC(O)c1ccccc1O
+98,18,CCOCCCNCc1ccccc1OCc1ccccc1
+98,19,CCOCCCNCc1ccccc1OCc1ccccc1
+98,20,CCOCCCNCc1ccccc1OCc1ccccc1
+99,0,NC(=O)C(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2F)c(=O)n3Cc2ccccc2)C1
+99,1,NC(=O)C(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2F)c(=O)n3Cc2ccccc2)C1
+99,2,NC(=O)C(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2F)c(=O)n3Cc2ccccc2)C1
+99,3,NC(=O)C(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2F)c(=O)n3Cc2ccccc2)C1
+99,4,NC(=O)C(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2F)c(=O)n3Cc2ccccc2)C1
+99,5,NC(=O)C(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)C1
+99,6,NC(=O)C(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)C1
+99,7,CC(=O)c1cnn(-c2ccccc2C(=O)NC2CC2)c1C
+99,8,CC(=O)c1cccc(N(C(=O)c2sccc2Cl)C(C(=O)NC2CCCC2)c2ccncc2)c1
+99,9,CC(=O)c1cccc(N(C(=O)c2sccc2Cl)C2C=CS(=O)(=O)C2)c1
+99,10,CC(=O)c1cccc(NC(=O)c2cn(C)c(=O)c3c2ccc2ccccc23)c1
+99,11,CC(=O)c1cccc(NC(=O)c2ccc3nc4c(Cl)cccc4c(=O)n3c2)c1
+99,12,CC(=O)Nc1cccc(-c2ccnc3c(-n4c(C)c([N+](=O)[O-])c(=O)[nH]c4=O)cnn23)c1
+99,13,Cc1ccc(Cl)cc1NC(=O)c1c[nH]c2ncn3nc(-c4ccccc4)cc3c2c1=O
+99,14,Cc1cccc(C(=O)Nc2ccc3n(c2=O)Cc2cc4ccccc4nc2-3)c1
+99,15,Cc1cccc(C(=O)Nc2ccc3n(c2=O)Cc2cc4ccccc4nc2-3)c1
+99,16,Cc1cccc(C(=O)Nc2ccc3n(c2=O)Cc2cc4ccccc4nc2-3)c1
+99,17,CCOC(=O)c1cccc(-n2cnc3cc(-c4ccccc4Cl)sc3c2=O)c1
+99,18,CCOC(=O)c1cccc(-n2cnc3c(cnn3-c3ccccc3Cl)c2=O)c1
+99,19,CCOc1ccc(C(=O)Nc2cccc3[nH]c(=O)[nH]c23)cc1OCC
+99,20,CCOc1ccc(C(=O)Nc2cccc3[nH]c(=O)[nH]c23)cc1OCC
diff --git a/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/output.txt b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/output.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2966395ca6f6f1ba41c880946ad898a9f6cb0853
--- /dev/null
+++ b/HierVAE/results_manupulation/chembl/GraphCG_editing_variance_high/10_100/output.txt
@@ -0,0 +1,584 @@
+--model hgraph2graph/ckpt/chembl-pretrained/model.ckpt --train hgraph2graph/data/chembl/all.txt --vocab hgraph2graph/data/chembl/vocab.txt --epochs 100 --num_manipulation 100 --num_sample 100 --num_direction 10 --embedding_function=none --contrastive_SSL=contrastive_SSL_variance_high --alpha_step_option=first_last --alpha_01=1 --alpha_02=0 --alpha_03=0 --output_folder=results_manipulation/chembl/contrastive_SSL_variance_high/10_100
+Thu Aug 25 11:28:52 PDT 2022
+start
+Found local copy...
+Found local copy...
+Found local copy...
+SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
+    probability=True)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
+args Namespace(SSL_noise_level=1, alpha=3.0, alpha_01=1.0, alpha_02=0.0, alpha_03=0.0, alpha_split_num=21, alpha_step_option='first_last', alpha_step_option_random_num=20, atom_vocab=<hgraph.vocab.Vocab object at 0x2acb0c5a77d0>, batch_size=50, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_variance_high', data_name='qm9', decay=0, depthG=15, depthT=15, diterG=3, diterT=1, dropout=0.0, embed_size=250, embedding_function='none', epochs=100, epsilon=0.2, hidden_size=250, latent_size=32, lr=0.001, model='hgraph2graph/ckpt/chembl-pretrained/model.ckpt', normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=100, output_folder='results_manipulation/chembl/contrastive_SSL_variance_high/10_100', rnn_type='LSTM', seed=7, temperature=1.0, train='hgraph2graph/data/chembl/all.txt', verbose=0, vocab='hgraph2graph/data/chembl/vocab.txt')
+Done loading from hgraph2graph/ckpt/chembl-pretrained/model.ckpt.
+manipulation_folder results_manipulation/chembl/contrastive_SSL_variance_high/10_100
+Save generated latent to results_manipulation/chembl/contrastive_SSL_variance_high/10_100/generated_latent_z.npy.
+validity 100 / 100
+novelty 72 / 100
+uniqueness 100 / 100
+Task random generation done! Time 21.55 seconds, Data: Thu Aug 25 11:30:09 2022
+Loading from results_manipulation/chembl/contrastive_SSL_variance_high/10_100/generated_latent_z.npy.
+training_z (100, 32)
+sampled_direction_idx:  [18  3 22 10 23  8 20 14 11 13]
+
+direction basis list: torch.Size([32, 32])
+tensor([[1., 0., 0.,  ..., 0., 0., 0.],
+        [0., 1., 0.,  ..., 0., 0., 0.],
+        [0., 0., 1.,  ..., 0., 0., 0.],
+        ...,
+        [0., 0., 0.,  ..., 1., 0., 0.],
+        [0., 0., 0.,  ..., 0., 1., 0.],
+        [0., 0., 0.,  ..., 0., 0., 1.]])
+direction_list torch.Size([10, 32])
+valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
+invalid count: 0
+(2, 0)	tanimoto	direction-0	success ratio: 28.0
+(2, 0.2)	tanimoto	direction-0	success ratio: 64.0
+(3, 0)	tanimoto	direction-0	success ratio: 23.0
+(3, 0.2)	tanimoto	direction-0	success ratio: 59.0
+(4, 0)	tanimoto	direction-0	success ratio: 19.0
+(4, 0.2)	tanimoto	direction-0	success ratio: 55.0
+(5, 0)	tanimoto	direction-0	success ratio: 12.0
+(5, 0.2)	tanimoto	direction-0	success ratio: 48.0
+invalid count: 0
+(2, 0)	tanimoto	direction-1	success ratio: 0.0
+(2, 0.2)	tanimoto	direction-1	success ratio: 16.0
+(3, 0)	tanimoto	direction-1	success ratio: 0.0
+(3, 0.2)	tanimoto	direction-1	success ratio: 16.0
+(4, 0)	tanimoto	direction-1	success ratio: 0.0
+(4, 0.2)	tanimoto	direction-1	success ratio: 16.0
+(5, 0)	tanimoto	direction-1	success ratio: 0.0
+(5, 0.2)	tanimoto	direction-1	success ratio: 16.0
+invalid count: 0
+(2, 0)	tanimoto	direction-2	success ratio: 17.0
+(2, 0.2)	tanimoto	direction-2	success ratio: 41.0
+(3, 0)	tanimoto	direction-2	success ratio: 16.0
+(3, 0.2)	tanimoto	direction-2	success ratio: 40.0
+(4, 0)	tanimoto	direction-2	success ratio: 12.0
+(4, 0.2)	tanimoto	direction-2	success ratio: 36.0
+(5, 0)	tanimoto	direction-2	success ratio: 7.0
+(5, 0.2)	tanimoto	direction-2	success ratio: 31.0
+invalid count: 0
+(2, 0)	tanimoto	direction-3	success ratio: 16.0
+(2, 0.2)	tanimoto	direction-3	success ratio: 55.0
+(3, 0)	tanimoto	direction-3	success ratio: 16.0
+(3, 0.2)	tanimoto	direction-3	success ratio: 55.0
+(4, 0)	tanimoto	direction-3	success ratio: 16.0
+(4, 0.2)	tanimoto	direction-3	success ratio: 55.0
+(5, 0)	tanimoto	direction-3	success ratio: 13.0
+(5, 0.2)	tanimoto	direction-3	success ratio: 52.0
+invalid count: 0
+(2, 0)	tanimoto	direction-4	success ratio: 6.0
+(2, 0.2)	tanimoto	direction-4	success ratio: 40.0
+(3, 0)	tanimoto	direction-4	success ratio: 6.0
+(3, 0.2)	tanimoto	direction-4	success ratio: 40.0
+(4, 0)	tanimoto	direction-4	success ratio: 6.0
+(4, 0.2)	tanimoto	direction-4	success ratio: 40.0
+(5, 0)	tanimoto	direction-4	success ratio: 4.0
+(5, 0.2)	tanimoto	direction-4	success ratio: 38.0
+invalid count: 0
+(2, 0)	tanimoto	direction-5	success ratio: 12.0
+(2, 0.2)	tanimoto	direction-5	success ratio: 44.0
+(3, 0)	tanimoto	direction-5	success ratio: 12.0
+(3, 0.2)	tanimoto	direction-5	success ratio: 44.0
+(4, 0)	tanimoto	direction-5	success ratio: 9.0
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+(4, 0)	MolWt	direction-6	success ratio: 0.0
+(4, 0.2)	MolWt	direction-6	success ratio: 5.0
+(5, 0)	MolWt	direction-6	success ratio: 0.0
+(5, 0.2)	MolWt	direction-6	success ratio: 5.0
+invalid count: 0
+(2, 0)	MolWt	direction-7	success ratio: 0.0
+(2, 0.2)	MolWt	direction-7	success ratio: 1.0
+(3, 0)	MolWt	direction-7	success ratio: 0.0
+(3, 0.2)	MolWt	direction-7	success ratio: 1.0
+(4, 0)	MolWt	direction-7	success ratio: 0.0
+(4, 0.2)	MolWt	direction-7	success ratio: 1.0
+(5, 0)	MolWt	direction-7	success ratio: 0.0
+(5, 0.2)	MolWt	direction-7	success ratio: 1.0
+invalid count: 0
+(2, 0)	MolWt	direction-8	success ratio: 0.0
+(2, 0.2)	MolWt	direction-8	success ratio: 6.0
+(3, 0)	MolWt	direction-8	success ratio: 0.0
+(3, 0.2)	MolWt	direction-8	success ratio: 6.0
+(4, 0)	MolWt	direction-8	success ratio: 0.0
+(4, 0.2)	MolWt	direction-8	success ratio: 6.0
+(5, 0)	MolWt	direction-8	success ratio: 0.0
+(5, 0.2)	MolWt	direction-8	success ratio: 6.0
+invalid count: 0
+(2, 0)	MolWt	direction-9	success ratio: 0.0
+(2, 0.2)	MolWt	direction-9	success ratio: 1.0
+(3, 0)	MolWt	direction-9	success ratio: 0.0
+(3, 0.2)	MolWt	direction-9	success ratio: 1.0
+(4, 0)	MolWt	direction-9	success ratio: 0.0
+(4, 0.2)	MolWt	direction-9	success ratio: 1.0
+(5, 0)	MolWt	direction-9	success ratio: 0.0
+(5, 0.2)	MolWt	direction-9	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-0	success ratio: 11.0
+(2, 0.2)	qed	direction-0	success ratio: 24.0
+(3, 0)	qed	direction-0	success ratio: 7.0
+(3, 0.2)	qed	direction-0	success ratio: 20.0
+(4, 0)	qed	direction-0	success ratio: 3.0
+(4, 0.2)	qed	direction-0	success ratio: 16.0
+(5, 0)	qed	direction-0	success ratio: 1.0
+(5, 0.2)	qed	direction-0	success ratio: 14.0
+invalid count: 0
+(2, 0)	qed	direction-1	success ratio: 0.0
+(2, 0.2)	qed	direction-1	success ratio: 0.0
+(3, 0)	qed	direction-1	success ratio: 0.0
+(3, 0.2)	qed	direction-1	success ratio: 0.0
+(4, 0)	qed	direction-1	success ratio: 0.0
+(4, 0.2)	qed	direction-1	success ratio: 0.0
+(5, 0)	qed	direction-1	success ratio: 0.0
+(5, 0.2)	qed	direction-1	success ratio: 0.0
+invalid count: 0
+(2, 0)	qed	direction-2	success ratio: 7.0
+(2, 0.2)	qed	direction-2	success ratio: 13.0
+(3, 0)	qed	direction-2	success ratio: 6.0
+(3, 0.2)	qed	direction-2	success ratio: 12.0
+(4, 0)	qed	direction-2	success ratio: 5.0
+(4, 0.2)	qed	direction-2	success ratio: 11.0
+(5, 0)	qed	direction-2	success ratio: 4.0
+(5, 0.2)	qed	direction-2	success ratio: 10.0
+invalid count: 0
+(2, 0)	qed	direction-3	success ratio: 2.0
+(2, 0.2)	qed	direction-3	success ratio: 7.0
+(3, 0)	qed	direction-3	success ratio: 2.0
+(3, 0.2)	qed	direction-3	success ratio: 7.0
+(4, 0)	qed	direction-3	success ratio: 2.0
+(4, 0.2)	qed	direction-3	success ratio: 7.0
+(5, 0)	qed	direction-3	success ratio: 1.0
+(5, 0.2)	qed	direction-3	success ratio: 6.0
+invalid count: 0
+(2, 0)	qed	direction-4	success ratio: 1.0
+(2, 0.2)	qed	direction-4	success ratio: 8.0
+(3, 0)	qed	direction-4	success ratio: 1.0
+(3, 0.2)	qed	direction-4	success ratio: 8.0
+(4, 0)	qed	direction-4	success ratio: 1.0
+(4, 0.2)	qed	direction-4	success ratio: 8.0
+(5, 0)	qed	direction-4	success ratio: 0.0
+(5, 0.2)	qed	direction-4	success ratio: 7.0
+invalid count: 0
+(2, 0)	qed	direction-5	success ratio: 3.0
+(2, 0.2)	qed	direction-5	success ratio: 15.0
+(3, 0)	qed	direction-5	success ratio: 3.0
+(3, 0.2)	qed	direction-5	success ratio: 15.0
+(4, 0)	qed	direction-5	success ratio: 0.0
+(4, 0.2)	qed	direction-5	success ratio: 12.0
+(5, 0)	qed	direction-5	success ratio: 0.0
+(5, 0.2)	qed	direction-5	success ratio: 12.0
+invalid count: 0
+(2, 0)	qed	direction-6	success ratio: 0.0
+(2, 0.2)	qed	direction-6	success ratio: 1.0
+(3, 0)	qed	direction-6	success ratio: 0.0
+(3, 0.2)	qed	direction-6	success ratio: 1.0
+(4, 0)	qed	direction-6	success ratio: 0.0
+(4, 0.2)	qed	direction-6	success ratio: 1.0
+(5, 0)	qed	direction-6	success ratio: 0.0
+(5, 0.2)	qed	direction-6	success ratio: 1.0
+invalid count: 0
+(2, 0)	qed	direction-7	success ratio: 1.0
+(2, 0.2)	qed	direction-7	success ratio: 4.0
+(3, 0)	qed	direction-7	success ratio: 1.0
+(3, 0.2)	qed	direction-7	success ratio: 4.0
+(4, 0)	qed	direction-7	success ratio: 1.0
+(4, 0.2)	qed	direction-7	success ratio: 4.0
+(5, 0)	qed	direction-7	success ratio: 0.0
+(5, 0.2)	qed	direction-7	success ratio: 3.0
+invalid count: 0
+(2, 0)	qed	direction-8	success ratio: 0.0
+(2, 0.2)	qed	direction-8	success ratio: 4.0
+(3, 0)	qed	direction-8	success ratio: 0.0
+(3, 0.2)	qed	direction-8	success ratio: 4.0
+(4, 0)	qed	direction-8	success ratio: 0.0
+(4, 0.2)	qed	direction-8	success ratio: 4.0
+(5, 0)	qed	direction-8	success ratio: 0.0
+(5, 0.2)	qed	direction-8	success ratio: 4.0
+invalid count: 0
+(2, 0)	qed	direction-9	success ratio: 0.0
+(2, 0.2)	qed	direction-9	success ratio: 1.0
+(3, 0)	qed	direction-9	success ratio: 0.0
+(3, 0.2)	qed	direction-9	success ratio: 1.0
+(4, 0)	qed	direction-9	success ratio: 0.0
+(4, 0.2)	qed	direction-9	success ratio: 1.0
+(5, 0)	qed	direction-9	success ratio: 0.0
+(5, 0.2)	qed	direction-9	success ratio: 1.0
+defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0.2): 64.0, ('tanimoto', 0, 3, 0.2): 59.0, ('tanimoto', 0, 4, 0.2): 55.0, ('tanimoto', 0, 5, 0.2): 48.0, ('tanimoto', 0, 2, 0): 28.0, ('tanimoto', 0, 3, 0): 23.0, ('tanimoto', 0, 4, 0): 19.0, ('tanimoto', 0, 5, 0): 12.0, ('tanimoto', 1, 2, 0.2): 16.0, ('tanimoto', 1, 3, 0.2): 16.0, ('tanimoto', 1, 4, 0.2): 16.0, ('tanimoto', 1, 5, 0.2): 16.0, ('tanimoto', 1, 2, 0): 0.0, ('tanimoto', 1, 3, 0): 0.0, ('tanimoto', 1, 4, 0): 0.0, ('tanimoto', 1, 5, 0): 0.0, ('tanimoto', 2, 2, 0): 17.0, ('tanimoto', 2, 2, 0.2): 41.0, ('tanimoto', 2, 3, 0): 16.0, ('tanimoto', 2, 3, 0.2): 40.0, ('tanimoto', 2, 4, 0): 12.0, ('tanimoto', 2, 4, 0.2): 36.0, ('tanimoto', 2, 5, 0.2): 31.0, ('tanimoto', 2, 5, 0): 7.0, ('tanimoto', 3, 2, 0.2): 55.0, ('tanimoto', 3, 3, 0.2): 55.0, ('tanimoto', 3, 4, 0.2): 55.0, ('tanimoto', 3, 5, 0.2): 52.0, ('tanimoto', 3, 2, 0): 16.0, ('tanimoto', 3, 3, 0): 16.0, ('tanimoto', 3, 4, 0): 16.0, ('tanimoto', 3, 5, 0): 13.0, ('tanimoto', 4, 2, 0.2): 40.0, ('tanimoto', 4, 3, 0.2): 40.0, ('tanimoto', 4, 4, 0.2): 40.0, ('tanimoto', 4, 5, 0.2): 38.0, ('tanimoto', 4, 2, 0): 6.0, ('tanimoto', 4, 3, 0): 6.0, ('tanimoto', 4, 4, 0): 6.0, ('tanimoto', 4, 5, 0): 4.0, ('tanimoto', 5, 2, 0.2): 44.0, ('tanimoto', 5, 3, 0.2): 44.0, ('tanimoto', 5, 4, 0.2): 41.0, ('tanimoto', 5, 5, 0.2): 41.0, ('tanimoto', 5, 2, 0): 12.0, ('tanimoto', 5, 3, 0): 12.0, ('tanimoto', 5, 4, 0): 9.0, ('tanimoto', 5, 5, 0): 9.0, ('tanimoto', 6, 2, 0.2): 13.0, ('tanimoto', 6, 3, 0.2): 13.0, ('tanimoto', 6, 4, 0.2): 13.0, ('tanimoto', 6, 5, 0.2): 13.0, ('tanimoto', 6, 2, 0): 0.0, ('tanimoto', 6, 3, 0): 0.0, ('tanimoto', 6, 4, 0): 0.0, ('tanimoto', 6, 5, 0): 0.0, ('tanimoto', 7, 2, 0.2): 26.0, ('tanimoto', 7, 3, 0.2): 26.0, ('tanimoto', 7, 4, 0.2): 26.0, ('tanimoto', 7, 5, 0.2): 25.0, ('tanimoto', 7, 2, 0): 3.0, ('tanimoto', 7, 3, 0): 3.0, ('tanimoto', 7, 4, 0): 3.0, ('tanimoto', 7, 5, 0): 2.0, ('tanimoto', 8, 2, 0.2): 21.0, ('tanimoto', 8, 3, 0.2): 21.0, ('tanimoto', 8, 4, 0.2): 21.0, ('tanimoto', 8, 5, 0.2): 21.0, ('tanimoto', 8, 2, 0): 3.0, ('tanimoto', 8, 3, 0): 3.0, ('tanimoto', 8, 4, 0): 3.0, ('tanimoto', 8, 5, 0): 3.0, ('tanimoto', 9, 2, 0): 1.0, ('tanimoto', 9, 2, 0.2): 6.0, ('tanimoto', 9, 3, 0): 1.0, ('tanimoto', 9, 3, 0.2): 6.0, ('tanimoto', 9, 4, 0): 1.0, ('tanimoto', 9, 4, 0.2): 6.0, ('tanimoto', 9, 5, 0): 1.0, ('tanimoto', 9, 5, 0.2): 6.0, ('MolLogP', 0, 2, 0.2): 24.0, ('MolLogP', 0, 3, 0.2): 20.0, ('MolLogP', 0, 4, 0.2): 16.0, ('MolLogP', 0, 5, 0.2): 16.0, ('MolLogP', 0, 2, 0): 9.0, ('MolLogP', 0, 3, 0): 5.0, ('MolLogP', 0, 4, 0): 1.0, ('MolLogP', 0, 5, 0): 1.0, ('MolLogP', 1, 2, 0.2): 4.0, ('MolLogP', 1, 3, 0.2): 4.0, ('MolLogP', 1, 4, 0.2): 4.0, ('MolLogP', 1, 5, 0.2): 4.0, ('MolLogP', 1, 2, 0): 0.0, ('MolLogP', 1, 3, 0): 0.0, ('MolLogP', 1, 4, 0): 0.0, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 2, 2, 0.2): 12.0, ('MolLogP', 2, 3, 0.2): 11.0, ('MolLogP', 2, 4, 0.2): 11.0, ('MolLogP', 2, 5, 0.2): 9.0, ('MolLogP', 2, 2, 0): 3.0, ('MolLogP', 2, 3, 0): 2.0, ('MolLogP', 2, 4, 0): 2.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0.2): 10.0, ('MolLogP', 3, 3, 0.2): 10.0, ('MolLogP', 3, 4, 0.2): 10.0, ('MolLogP', 3, 5, 0.2): 9.0, ('MolLogP', 3, 2, 0): 2.0, ('MolLogP', 3, 3, 0): 2.0, ('MolLogP', 3, 4, 0): 2.0, ('MolLogP', 3, 5, 0): 1.0, ('MolLogP', 4, 2, 0.2): 7.0, ('MolLogP', 4, 3, 0.2): 7.0, ('MolLogP', 4, 4, 0.2): 7.0, ('MolLogP', 4, 5, 0.2): 6.0, ('MolLogP', 4, 2, 0): 1.0, ('MolLogP', 4, 3, 0): 1.0, ('MolLogP', 4, 4, 0): 1.0, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0): 3.0, ('MolLogP', 5, 2, 0.2): 8.0, ('MolLogP', 5, 3, 0): 3.0, ('MolLogP', 5, 3, 0.2): 8.0, ('MolLogP', 5, 4, 0): 1.0, ('MolLogP', 5, 4, 0.2): 6.0, ('MolLogP', 5, 5, 0): 1.0, ('MolLogP', 5, 5, 0.2): 6.0, ('MolLogP', 6, 2, 0): 0.0, ('MolLogP', 6, 2, 0.2): 0.0, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 3, 0.2): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 4, 0.2): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0.2): 2.0, ('MolLogP', 7, 3, 0.2): 2.0, ('MolLogP', 7, 4, 0.2): 2.0, ('MolLogP', 7, 5, 0.2): 2.0, ('MolLogP', 7, 2, 0): 0.0, ('MolLogP', 7, 3, 0): 0.0, ('MolLogP', 7, 4, 0): 0.0, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0.2): 7.0, ('MolLogP', 8, 3, 0.2): 7.0, ('MolLogP', 8, 4, 0.2): 7.0, ('MolLogP', 8, 5, 0.2): 7.0, ('MolLogP', 8, 2, 0): 0.0, ('MolLogP', 8, 3, 0): 0.0, ('MolLogP', 8, 4, 0): 0.0, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 9, 2, 0.2): 1.0, ('MolLogP', 9, 3, 0.2): 1.0, ('MolLogP', 9, 4, 0.2): 1.0, ('MolLogP', 9, 5, 0.2): 1.0, ('MolLogP', 9, 2, 0): 0.0, ('MolLogP', 9, 3, 0): 0.0, ('MolLogP', 9, 4, 0): 0.0, ('MolLogP', 9, 5, 0): 0.0, ('TPSA', 0, 2, 0.2): 16.0, ('TPSA', 0, 3, 0.2): 12.0, ('TPSA', 0, 4, 0.2): 9.0, ('TPSA', 0, 5, 0.2): 7.0, ('TPSA', 0, 2, 0): 9.0, ('TPSA', 0, 3, 0): 5.0, ('TPSA', 0, 4, 0): 2.0, ('TPSA', 0, 5, 0): 0.0, ('TPSA', 1, 2, 0): 1.0, ('TPSA', 1, 2, 0.2): 5.0, ('TPSA', 1, 3, 0): 1.0, ('TPSA', 1, 3, 0.2): 5.0, ('TPSA', 1, 4, 0): 1.0, ('TPSA', 1, 4, 0.2): 5.0, ('TPSA', 1, 5, 0): 1.0, ('TPSA', 1, 5, 0.2): 5.0, ('TPSA', 2, 2, 0.2): 9.0, ('TPSA', 2, 3, 0.2): 8.0, ('TPSA', 2, 4, 0.2): 7.0, ('TPSA', 2, 5, 0.2): 7.0, ('TPSA', 2, 2, 0): 3.0, ('TPSA', 2, 3, 0): 2.0, ('TPSA', 2, 4, 0): 1.0, ('TPSA', 2, 5, 0): 1.0, ('TPSA', 3, 2, 0.2): 15.0, ('TPSA', 3, 3, 0.2): 15.0, ('TPSA', 3, 4, 0.2): 15.0, ('TPSA', 3, 5, 0.2): 12.0, ('TPSA', 3, 2, 0): 6.0, ('TPSA', 3, 3, 0): 6.0, ('TPSA', 3, 4, 0): 6.0, ('TPSA', 3, 5, 0): 3.0, ('TPSA', 4, 2, 0): 2.0, ('TPSA', 4, 2, 0.2): 6.0, ('TPSA', 4, 3, 0): 2.0, ('TPSA', 4, 3, 0.2): 6.0, ('TPSA', 4, 4, 0): 2.0, ('TPSA', 4, 4, 0.2): 6.0, ('TPSA', 4, 5, 0): 1.0, ('TPSA', 4, 5, 0.2): 5.0, ('TPSA', 5, 2, 0): 3.0, ('TPSA', 5, 2, 0.2): 6.0, ('TPSA', 5, 3, 0): 3.0, ('TPSA', 5, 3, 0.2): 6.0, ('TPSA', 5, 4, 0): 2.0, ('TPSA', 5, 4, 0.2): 5.0, ('TPSA', 5, 5, 0): 2.0, ('TPSA', 5, 5, 0.2): 5.0, ('TPSA', 6, 2, 0): 0.0, ('TPSA', 6, 2, 0.2): 0.0, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 3, 0.2): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 4, 0.2): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 6, 5, 0.2): 0.0, ('TPSA', 7, 2, 0.2): 7.0, ('TPSA', 7, 3, 0.2): 7.0, ('TPSA', 7, 4, 0.2): 7.0, ('TPSA', 7, 5, 0.2): 7.0, ('TPSA', 7, 2, 0): 0.0, ('TPSA', 7, 3, 0): 0.0, ('TPSA', 7, 4, 0): 0.0, ('TPSA', 7, 5, 0): 0.0, ('TPSA', 8, 2, 0.2): 14.0, ('TPSA', 8, 3, 0.2): 14.0, ('TPSA', 8, 4, 0.2): 14.0, ('TPSA', 8, 5, 0.2): 14.0, ('TPSA', 8, 2, 0): 0.0, ('TPSA', 8, 3, 0): 0.0, ('TPSA', 8, 4, 0): 0.0, ('TPSA', 8, 5, 0): 0.0, ('TPSA', 9, 2, 0.2): 1.0, ('TPSA', 9, 3, 0.2): 1.0, ('TPSA', 9, 4, 0.2): 1.0, ('TPSA', 9, 5, 0.2): 1.0, ('TPSA', 9, 2, 0): 0.0, ('TPSA', 9, 3, 0): 0.0, ('TPSA', 9, 4, 0): 0.0, ('TPSA', 9, 5, 0): 0.0, ('HeavyAtomCount', 0, 2, 0.2): 22.0, ('HeavyAtomCount', 0, 3, 0.2): 18.0, ('HeavyAtomCount', 0, 4, 0.2): 15.0, ('HeavyAtomCount', 0, 5, 0.2): 13.0, ('HeavyAtomCount', 0, 2, 0): 11.0, ('HeavyAtomCount', 0, 3, 0): 7.0, ('HeavyAtomCount', 0, 4, 0): 4.0, ('HeavyAtomCount', 0, 5, 0): 2.0, ('HeavyAtomCount', 1, 2, 0.2): 4.0, ('HeavyAtomCount', 1, 3, 0.2): 4.0, ('HeavyAtomCount', 1, 4, 0.2): 4.0, ('HeavyAtomCount', 1, 5, 0.2): 4.0, ('HeavyAtomCount', 1, 2, 0): 0.0, ('HeavyAtomCount', 1, 3, 0): 0.0, ('HeavyAtomCount', 1, 4, 0): 0.0, ('HeavyAtomCount', 1, 5, 0): 0.0, ('HeavyAtomCount', 2, 2, 0): 4.0, ('HeavyAtomCount', 2, 2, 0.2): 10.0, ('HeavyAtomCount', 2, 3, 0): 3.0, ('HeavyAtomCount', 2, 3, 0.2): 9.0, ('HeavyAtomCount', 2, 4, 0): 3.0, ('HeavyAtomCount', 2, 4, 0.2): 9.0, ('HeavyAtomCount', 2, 5, 0.2): 6.0, ('HeavyAtomCount', 2, 5, 0): 0.0, ('HeavyAtomCount', 3, 2, 0): 3.0, ('HeavyAtomCount', 3, 2, 0.2): 10.0, ('HeavyAtomCount', 3, 3, 0): 3.0, ('HeavyAtomCount', 3, 3, 0.2): 10.0, ('HeavyAtomCount', 3, 4, 0): 3.0, ('HeavyAtomCount', 3, 4, 0.2): 10.0, ('HeavyAtomCount', 3, 5, 0): 2.0, ('HeavyAtomCount', 3, 5, 0.2): 9.0, ('HeavyAtomCount', 4, 2, 0): 7.0, ('HeavyAtomCount', 4, 2, 0.2): 10.0, ('HeavyAtomCount', 4, 3, 0): 7.0, ('HeavyAtomCount', 4, 3, 0.2): 10.0, ('HeavyAtomCount', 4, 4, 0): 7.0, ('HeavyAtomCount', 4, 4, 0.2): 10.0, ('HeavyAtomCount', 4, 5, 0.2): 7.0, ('HeavyAtomCount', 4, 5, 0): 4.0, ('HeavyAtomCount', 5, 2, 0.2): 6.0, ('HeavyAtomCount', 5, 3, 0.2): 6.0, ('HeavyAtomCount', 5, 4, 0.2): 6.0, ('HeavyAtomCount', 5, 5, 0.2): 6.0, ('HeavyAtomCount', 5, 2, 0): 0.0, ('HeavyAtomCount', 5, 3, 0): 0.0, ('HeavyAtomCount', 5, 4, 0): 0.0, ('HeavyAtomCount', 5, 5, 0): 0.0, ('HeavyAtomCount', 6, 2, 0.2): 6.0, ('HeavyAtomCount', 6, 3, 0.2): 6.0, ('HeavyAtomCount', 6, 4, 0.2): 6.0, ('HeavyAtomCount', 6, 5, 0.2): 6.0, ('HeavyAtomCount', 6, 2, 0): 0.0, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 7, 2, 0.2): 2.0, ('HeavyAtomCount', 7, 3, 0.2): 2.0, ('HeavyAtomCount', 7, 4, 0.2): 2.0, ('HeavyAtomCount', 7, 5, 0.2): 2.0, ('HeavyAtomCount', 7, 2, 0): 0.0, ('HeavyAtomCount', 7, 3, 0): 0.0, ('HeavyAtomCount', 7, 4, 0): 0.0, ('HeavyAtomCount', 7, 5, 0): 0.0, ('HeavyAtomCount', 8, 2, 0): 1.0, ('HeavyAtomCount', 8, 2, 0.2): 4.0, ('HeavyAtomCount', 8, 3, 0): 1.0, ('HeavyAtomCount', 8, 3, 0.2): 4.0, ('HeavyAtomCount', 8, 4, 0): 1.0, ('HeavyAtomCount', 8, 4, 0.2): 4.0, ('HeavyAtomCount', 8, 5, 0): 1.0, ('HeavyAtomCount', 8, 5, 0.2): 4.0, ('HeavyAtomCount', 9, 2, 0.2): 1.0, ('HeavyAtomCount', 9, 3, 0.2): 1.0, ('HeavyAtomCount', 9, 4, 0.2): 1.0, ('HeavyAtomCount', 9, 5, 0.2): 1.0, ('HeavyAtomCount', 9, 2, 0): 0.0, ('HeavyAtomCount', 9, 3, 0): 0.0, ('HeavyAtomCount', 9, 4, 0): 0.0, ('HeavyAtomCount', 9, 5, 0): 0.0, ('MolWt', 0, 2, 0): 8.0, ('MolWt', 0, 2, 0.2): 20.0, ('MolWt', 0, 3, 0): 4.0, ('MolWt', 0, 3, 0.2): 16.0, ('MolWt', 0, 4, 0): 2.0, ('MolWt', 0, 4, 0.2): 14.0, ('MolWt', 0, 5, 0): 2.0, ('MolWt', 0, 5, 0.2): 14.0, ('MolWt', 1, 2, 0.2): 5.0, ('MolWt', 1, 3, 0.2): 5.0, ('MolWt', 1, 4, 0.2): 5.0, ('MolWt', 1, 5, 0.2): 5.0, ('MolWt', 1, 2, 0): 0.0, ('MolWt', 1, 3, 0): 0.0, ('MolWt', 1, 4, 0): 0.0, ('MolWt', 1, 5, 0): 0.0, ('MolWt', 2, 2, 0.2): 8.0, ('MolWt', 2, 3, 0.2): 7.0, ('MolWt', 2, 4, 0.2): 7.0, ('MolWt', 2, 5, 0.2): 6.0, ('MolWt', 2, 2, 0): 2.0, ('MolWt', 2, 3, 0): 1.0, ('MolWt', 2, 4, 0): 1.0, ('MolWt', 2, 5, 0): 0.0, ('MolWt', 3, 2, 0.2): 9.0, ('MolWt', 3, 3, 0.2): 9.0, ('MolWt', 3, 4, 0.2): 9.0, ('MolWt', 3, 5, 0.2): 8.0, ('MolWt', 3, 2, 0): 2.0, ('MolWt', 3, 3, 0): 2.0, ('MolWt', 3, 4, 0): 2.0, ('MolWt', 3, 5, 0): 1.0, ('MolWt', 4, 2, 0.2): 8.0, ('MolWt', 4, 3, 0.2): 8.0, ('MolWt', 4, 4, 0.2): 8.0, ('MolWt', 4, 5, 0.2): 7.0, ('MolWt', 4, 2, 0): 3.0, ('MolWt', 4, 3, 0): 3.0, ('MolWt', 4, 4, 0): 3.0, ('MolWt', 4, 5, 0): 2.0, ('MolWt', 5, 2, 0): 2.0, ('MolWt', 5, 2, 0.2): 6.0, ('MolWt', 5, 3, 0): 2.0, ('MolWt', 5, 3, 0.2): 6.0, ('MolWt', 5, 4, 0.2): 4.0, ('MolWt', 5, 5, 0.2): 4.0, ('MolWt', 5, 4, 0): 0.0, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 6, 2, 0.2): 5.0, ('MolWt', 6, 3, 0.2): 5.0, ('MolWt', 6, 4, 0.2): 5.0, ('MolWt', 6, 5, 0.2): 5.0, ('MolWt', 6, 2, 0): 0.0, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 7, 2, 0.2): 1.0, ('MolWt', 7, 3, 0.2): 1.0, ('MolWt', 7, 4, 0.2): 1.0, ('MolWt', 7, 5, 0.2): 1.0, ('MolWt', 7, 2, 0): 0.0, ('MolWt', 7, 3, 0): 0.0, ('MolWt', 7, 4, 0): 0.0, ('MolWt', 7, 5, 0): 0.0, ('MolWt', 8, 2, 0.2): 6.0, ('MolWt', 8, 3, 0.2): 6.0, ('MolWt', 8, 4, 0.2): 6.0, ('MolWt', 8, 5, 0.2): 6.0, ('MolWt', 8, 2, 0): 0.0, ('MolWt', 8, 3, 0): 0.0, ('MolWt', 8, 4, 0): 0.0, ('MolWt', 8, 5, 0): 0.0, ('MolWt', 9, 2, 0.2): 1.0, ('MolWt', 9, 3, 0.2): 1.0, ('MolWt', 9, 4, 0.2): 1.0, ('MolWt', 9, 5, 0.2): 1.0, ('MolWt', 9, 2, 0): 0.0, ('MolWt', 9, 3, 0): 0.0, ('MolWt', 9, 4, 0): 0.0, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0): 11.0, ('qed', 0, 2, 0.2): 24.0, ('qed', 0, 3, 0): 7.0, ('qed', 0, 3, 0.2): 20.0, ('qed', 0, 4, 0): 3.0, ('qed', 0, 4, 0.2): 16.0, ('qed', 0, 5, 0): 1.0, ('qed', 0, 5, 0.2): 14.0, ('qed', 1, 2, 0): 0.0, ('qed', 1, 2, 0.2): 0.0, ('qed', 1, 3, 0): 0.0, ('qed', 1, 3, 0.2): 0.0, ('qed', 1, 4, 0): 0.0, ('qed', 1, 4, 0.2): 0.0, ('qed', 1, 5, 0): 0.0, ('qed', 1, 5, 0.2): 0.0, ('qed', 2, 2, 0.2): 13.0, ('qed', 2, 3, 0.2): 12.0, ('qed', 2, 4, 0.2): 11.0, ('qed', 2, 5, 0.2): 10.0, ('qed', 2, 2, 0): 7.0, ('qed', 2, 3, 0): 6.0, ('qed', 2, 4, 0): 5.0, ('qed', 2, 5, 0): 4.0, ('qed', 3, 2, 0.2): 7.0, ('qed', 3, 3, 0.2): 7.0, ('qed', 3, 4, 0.2): 7.0, ('qed', 3, 5, 0.2): 6.0, ('qed', 3, 2, 0): 2.0, ('qed', 3, 3, 0): 2.0, ('qed', 3, 4, 0): 2.0, ('qed', 3, 5, 0): 1.0, ('qed', 4, 2, 0.2): 8.0, ('qed', 4, 3, 0.2): 8.0, ('qed', 4, 4, 0.2): 8.0, ('qed', 4, 5, 0.2): 7.0, ('qed', 4, 2, 0): 1.0, ('qed', 4, 3, 0): 1.0, ('qed', 4, 4, 0): 1.0, ('qed', 4, 5, 0): 0.0, ('qed', 5, 2, 0.2): 15.0, ('qed', 5, 3, 0.2): 15.0, ('qed', 5, 4, 0.2): 12.0, ('qed', 5, 5, 0.2): 12.0, ('qed', 5, 2, 0): 3.0, ('qed', 5, 3, 0): 3.0, ('qed', 5, 4, 0): 0.0, ('qed', 5, 5, 0): 0.0, ('qed', 6, 2, 0.2): 1.0, ('qed', 6, 3, 0.2): 1.0, ('qed', 6, 4, 0.2): 1.0, ('qed', 6, 5, 0.2): 1.0, ('qed', 6, 2, 0): 0.0, ('qed', 6, 3, 0): 0.0, ('qed', 6, 4, 0): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 7, 2, 0.2): 4.0, ('qed', 7, 3, 0.2): 4.0, ('qed', 7, 4, 0.2): 4.0, ('qed', 7, 5, 0.2): 3.0, ('qed', 7, 2, 0): 1.0, ('qed', 7, 3, 0): 1.0, ('qed', 7, 4, 0): 1.0, ('qed', 7, 5, 0): 0.0, ('qed', 8, 2, 0.2): 4.0, ('qed', 8, 3, 0.2): 4.0, ('qed', 8, 4, 0.2): 4.0, ('qed', 8, 5, 0.2): 4.0, ('qed', 8, 2, 0): 0.0, ('qed', 8, 3, 0): 0.0, ('qed', 8, 4, 0): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 9, 2, 0.2): 1.0, ('qed', 9, 3, 0.2): 1.0, ('qed', 9, 4, 0.2): 1.0, ('qed', 9, 5, 0.2): 1.0, ('qed', 9, 2, 0): 0.0, ('qed', 9, 3, 0): 0.0, ('qed', 9, 4, 0): 0.0, ('qed', 9, 5, 0): 0.0})
+prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
+result 2 0.00 & 28.0 & 9.0 & 9.0 & 11.0 & 8.0 & 11.0\\
+result 2 0.20 & 64.0 & 24.0 & 16.0 & 22.0 & 20.0 & 24.0\\
+result 3 0.00 & 23.0 & 5.0 & 6.0 & 7.0 & 4.0 & 7.0\\
+result 3 0.20 & 59.0 & 20.0 & 15.0 & 18.0 & 16.0 & 20.0\\
+result 4 0.00 & 19.0 & 2.0 & 6.0 & 7.0 & 3.0 & 5.0\\
+result 4 0.20 & 55.0 & 16.0 & 15.0 & 15.0 & 14.0 & 16.0\\
+result 5 0.00 & 13.0 & 1.0 & 3.0 & 4.0 & 2.0 & 4.0\\
+result 5 0.20 & 52.0 & 16.0 & 14.0 & 13.0 & 14.0 & 14.0\\
+end
+Thu Aug 25 12:06:20 PDT 2022