diff --git "a/smi-ted/finetune/moleculenet/muv/valid.csv" "b/smi-ted/finetune/moleculenet/muv/valid.csv"
new file mode 100644--- /dev/null
+++ "b/smi-ted/finetune/moleculenet/muv/valid.csv"
@@ -0,0 +1,9310 @@
+MUV-466,MUV-548,MUV-600,MUV-644,MUV-652,MUV-689,MUV-692,MUV-712,MUV-713,MUV-733,MUV-737,MUV-810,MUV-832,MUV-846,MUV-852,MUV-858,MUV-859,mol_id,smiles
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+,,,,,,,,,,,,,,0.0,,,CID3511146,COc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
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+,0.0,,0.0,,,,,,,,,,,,,0.0,CID651559,COc1cccc(-n2c(C)nnc2SCC#N)c1
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+,,,,,,,,,,0.0,,,,,0.0,,CID3240877,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
+,,,0.0,0.0,,,,,,,,,,,,,CID1208312,COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)cc1
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+,,,,,,0.0,0.0,,,,,,,,,,CID5389141,CCCCN1C(=O)NC(=O)/C(=C\NCCCN(C)C)C1=O
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+0.0,,,0.0,,,,,0.0,0.0,,,,,,,,CID731693,CCOC(=O)Nc1cc(C)c(Cl)cc1OC
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+,,,,,,,,,0.0,,,,,,,,CID2157788,COc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccs1
+,,,,,0.0,,,,,,,,,,,,CID738215,COc1ccc(OC)c(NC(=S)NC(=O)c2ccco2)c1
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+,,,,,,,,0.0,,0.0,0.0,,,,,,CID2952430,O=C(CN1CC(c2ccccc2)CC1=O)OCc1cccc(Br)c1
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+,0.0,,0.0,,0.0,,0.0,,,,,,,,0.0,,CID2329908,Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C
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+,0.0,,,,,0.0,,,,0.0,0.0,,,0.0,,,CID645975,O=C(NC1CCCCC1)N1CCC(c2nc3ccccc3[nH]2)CC1
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+,,,,0.0,,0.0,,,,0.0,,,,,,,CID649640,COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1
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+,,,,,,,,,,,,,,0.0,,,CID896836,O=[N+]([O-])/C=C/c1c(OCc2ccccc2)ccc2ccccc12
+,0.0,,0.0,,0.0,,,,0.0,,,0.0,,,0.0,0.0,CID648299,CCc1ccc(C(=O)CSc2ncn[nH]2)cc1
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+,,,,,,,,,,,,,0.0,0.0,,,CID739632,Cc1ccc(S(=O)(=O)NC2CCCCC2)c2nsnc12
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+,,,,,,,,,0.0,,,,,,0.0,,CID2905613,COc1ccccc1CC(=O)NCc1ccc2c(c1)OCO2
+,,,,,0.0,,,,,,,,,,,,CID779810,Cc1c(C(=O)N2CCN(C)CC2)cccc1[N+](=O)[O-]
+,0.0,,,,,,,,,,,,,,,,CID3478630,C1CCc2nnc(-c3nnc4n3CCCCC4)n2CC1
+,,,,,,,,,0.0,,,,,,,,CID656120,CCC(C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
+,,,,,,,1.0,,,,,,,,,,CID1073704,O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccccc1
+0.0,,,,,,,,,,,,,,,,,CID2550922,COc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC
+,,,,,,0.0,,,,,,0.0,,,,0.0,CID653861,CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O
+,,,,,0.0,,,,,,,,,,,,CID3749454,COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)c([N+](=O)[O-])c1
+,0.0,0.0,,,,0.0,,,,,0.0,,0.0,,,,CID753426,Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)ccc2F)cc1
+,,,,,,,,,,,0.0,,,,,,CID2237673,CC(C)COc1ccc(CNC(=S)NCc2ccccc2)cc1
+,,,,,,,,,,0.0,0.0,,,,,,CID3156925,Cc1ccc(N2CC(C(=O)NCc3cccs3)CC2=O)cc1C
+0.0,,,,,,0.0,,,,,,0.0,,,,,CID2922831,COC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)ccc1OC
+,,0.0,0.0,,,,,,,,,,,,,0.0,CID2605161,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
+,,,0.0,0.0,,0.0,,,,,,,,,,,CID2090956,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1
+,,,,,,,,0.0,,,,,,,,,CID1433181,CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
+,,,0.0,,,,,,,,,,,,,,CID2999285,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CC(=O)N(Cc2ccco2)C1
+,,,,,,0.0,,,,,,,,,,0.0,CID2052870,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1
+,,,,,0.0,,0.0,,,,,,,,,,CID3239626,C=CCN(CC=C)CC(O)Cn1c2ccccc2c2ccccc21
+,,0.0,,,,0.0,,,,,,,,,,,CID2998490,O=C1CSC(=S)N1c1cccnc1
+,,,,,,,,,0.0,,,,,,,,CID1331763,CC(C)(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1
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+,0.0,,,,,,,,0.0,,,,,,0.0,,CID2558676,CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N
+,,,,,,,,,,,,,0.0,,,,CID576712,Cc1cc(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1
+0.0,0.0,0.0,0.0,,,,,,,,,,,0.0,,0.0,CID661402,Cc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c(C)c1
+,,,,,,,,,,,,,0.0,,,,CID2356437,Cc1cnc(C(=O)OCC(=O)NC2CCCCCCC2)cn1
+,,,,,0.0,,,,,,,,,,,,CID781490,CC(/C=N/NC(=O)Cn1c(C)nc2ccccc21)=C\c1ccccc1
+0.0,0.0,,0.0,0.0,,,,0.0,,,,0.0,,,,,CID655705,CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cn1
+0.0,0.0,,,,,,,,,,,,,,,0.0,CID1010080,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc(=O)n(C)c(=O)n1C
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+,,,,,,,,,,,0.0,,,,,,CID4297053,COC(=O)c1ccc(CSc2nnc(NC(=O)C3CCCO3)s2)cc1
+,,,,,0.0,,,0.0,0.0,,,,,,,,CID662577,COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1
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+,,0.0,,,,,,,,,,,,,,,CID2999696,CCCCN(C(=O)CN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O
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+,,,,,,,,,,,,,,0.0,,,CID3400247,COc1cc2c(cc1NC(=O)C(C)Sc1ccc(NC(C)=O)cc1)oc1ccccc12
+,,,,,,,,,,,,,0.0,0.0,,,CID917407,COc1nc(-c2ccccc2)nc(C)c1CC(=O)O
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+,,,,,,,,,0.0,,0.0,,,,,,CID1887373,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCCN1CCOCC1
+,,,,,0.0,,,,,,,,,,,,CID3946061,CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1
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+,,,,0.0,,,,,,,,,,,,,CID1355930,O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
+0.0,0.0,,,,,,,,0.0,0.0,,,,,0.0,0.0,CID651631,CCc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N(C)C
+,,,,,,,,,,,,,0.0,,,,CID2114133,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(=O)n2ccsc2n1
+,,,,,,,,,,,,,0.0,,,,CID2569895,CC(=O)Nc1cccc(C(=O)Nc2cccnc2)c1
+,,,,,,,,0.0,,,,,,,,,CID974006,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCCC1
+,,,,,,,,,,,,,,,,0.0,CID2858071,CCOC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
+0.0,,0.0,,0.0,,,,,,,,,,,0.0,,CID666039,COc1ccc(C2=NOC3C(=O)N(c4cccc(C)c4C)C(=O)C23)cc1OC
+,,,0.0,,,0.0,0.0,,,,,,,,,,CID2147526,CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
+,,,0.0,,,,,,,0.0,,,,,0.0,,CID1250074,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O
+,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,,,0.0,,,,CID2107229,COC(=O)c1ccc(CSc2nnc3sc4ccccc4n23)o1
+0.0,,0.0,,,0.0,0.0,,,,,,,,,,0.0,CID2872878,O=C(COc1ccc(Cl)cc1)NCCCn1ccnc1
+,,,,,,,,,,,,,0.0,,,,CID2439660,COCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
+0.0,0.0,,,0.0,,0.0,,,,,,,,,,0.0,CID647862,CCNC(=O)CC1S/C(=N\c2cccc(Cl)c2C)N(C)C1=O
+,,,,,,,,,,,,,0.0,,,,CID4649835,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
+,,,,,,,,,,,0.0,,,,,0.0,CID2277148,CCOC(=O)CCCNC(=O)c1cncc(Br)c1
+,0.0,,,,0.0,,0.0,,,,,,,,0.0,,CID752835,C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1
+0.0,,,,,,,,,0.0,,,,,,,,CID2771861,Cc1ccc(C(CCN)c2ccco2)cc1
+0.0,0.0,,,0.0,,0.0,,0.0,,0.0,,,,,,0.0,CID650858,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccccc1
+0.0,,,,,,,,,,,,0.0,,0.0,,,CID647706,c1cncc(-c2nnc(C3CCCCC3)o2)c1
+,,,,,,,,,,,,,,,0.0,,CID5308237,CC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc(C)c2)N2NC(CCCO)=NC2=N1
+,,0.0,0.0,,,,0.0,,0.0,,,0.0,,,,,CID658130,CCN1CCCC(OC(=O)Nc2ccccc2)C1
+,,,,,,,0.0,,,,,,,,,0.0,CID3243368,CCN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)CC1
+0.0,,,0.0,,,,,,,,0.0,,,,,,CID663719,COc1ccc(OC)c(NC(=O)NC(Cc2ccccc2)C(=O)O)c1
+,,,,,,,,,,,,,0.0,,,,CID7312243,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c(C)c1
+0.0,,,0.0,,,,,,,,,0.0,,,,0.0,CID655757,Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1
+,,,,,0.0,,0.0,,,,,,,,,,CID5123397,CN(C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
+0.0,,,,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,,CID1072554,Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
+0.0,,,,,,,0.0,,,,,,0.0,,,0.0,CID650471,CCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
+,0.0,,,,,,,,,,,,,,,,CID2105552,O=C(c1cnccn1)N1CCN(C/C=C/c2ccccc2)CC1
+,,,,,,,,,,,,,0.0,,,,CID821112,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(Cl)cc1
+,,,,,0.0,,,,,,,,,,,,CID2273874,O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1
+,0.0,0.0,0.0,,,,0.0,,,,,,,,,,CID3236495,Cc1ccc(Cn2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1
+,,,,,,,0.0,,,,,,,,,,CID2102817,Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)o1
+,,,,,,,0.0,,0.0,,,,,,,,CID645623,COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
+,,0.0,,,,,,,,,,,,,0.0,,CID869356,Cc1nnc(NC(=O)c2cccc(F)c2)s1
+,,0.0,0.0,,,,0.0,,,,0.0,0.0,,,,,CID651502,Cc1ccc(N2CC(C(N)=O)CC2=O)cc1
+,,,,,,,,,0.0,,,0.0,,,0.0,,CID2999141,COC(=O)c1ccc(C(c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1
+,,,,,,,,,,,,,,,0.0,,CID1381836,N#CC1=C(N)NC(SCC(=O)Nc2ccccc2)=C(C#N)C12CCCC2
+,0.0,,0.0,0.0,,,0.0,,,,0.0,0.0,0.0,,,,CID660228,COC(=O)c1ccccc1NC(=O)c1sc(N)nc1C
+,,,,,0.0,,,0.0,0.0,,0.0,,0.0,,,,CID3157781,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)c1ccccc1
+0.0,0.0,0.0,,,,,,,,,,0.0,,,,,CID5308129,COc1ccccc1Nc1cc(C(=O)NCCCN2CCOCC2)c2ccccc2n1
+,,,0.0,,,,,,,0.0,,,,,0.0,,CID4197070,COc1ccc(OC)c(NC(=O)c2cnc3n(c2=O)CCS3)c1
+0.0,,0.0,0.0,,,,,,,,,,,0.0,,,CID766247,CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1
+,,,,,,,,0.0,0.0,,,,,,,,CID2855313,O=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1c2ccccc2c2ccccc21
+,,,,,,,,,,0.0,,,,,,,CID5310690,CC(=O)NC1=NC2=NC(c3ccccc3)=CC(c3ccccc3)N2N1
+,,0.0,0.0,,,0.0,,,,,,,0.0,,,,CID870088,C/C(=C(\C#N)C(=O)NC1CCCCC1)N(C)C
+,,,,,,,,,,,,,,,0.0,,CID5307506,COc1ccc(C2CC(c3cccc(Cl)c3)N3NC(N)=NC3=N2)cc1
+,0.0,0.0,,,,,,0.0,0.0,,,,,,,,CID3242906,S=C1SCN(Cc2ccccn2)CN1Cc1ccco1
+0.0,0.0,,,0.0,0.0,0.0,,,,,,0.0,0.0,,,,CID2400664,O=C(c1cnn(-c2nc3ccccc3s2)c1)c1ccccc1O
+0.0,0.0,,,,,,,,,,,,,,,,CID5308639,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccc(F)cc1
+0.0,0.0,,,,,0.0,,,,,,0.0,,,,,CID3236933,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCC1
+0.0,0.0,,0.0,0.0,,0.0,,,,,,,0.0,,,0.0,CID2094169,O=c1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2[nH]1
+,,,,,,,,,,,,,0.0,,,,CID12006050,Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1C
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID200643,OCn1ncn(-c2ccccc2)c1=S
+,,,,,,,,,,,,,0.0,,,,CID1488905,Nc1nc(-c2ccc(Cl)cc2)c(S(=O)(=O)c2ccccc2)s1
+,,,,,0.0,,,,,,,,,,,,CID3238826,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1
+,,,0.0,,,,,,,,,,,,,,CID3237702,CC1CCCC(C)N1CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
+,,,,,,,,,0.0,,,,,,,,CID1093880,O=C(c1cc(-c2ccccc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1
+,,,,,,,,0.0,,,,,,,,,CID12612,NC(=O)Nc1ccc(F)cc1
+,,,,,0.0,,,,,,,,,,,,CID5347383,Cc1cccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)c1
+,,,,,0.0,,,,,,0.0,,,,,,CID710649,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1
+,,,,,,,,0.0,,,,0.0,,,,,CID649450,CCCc1cc(N2CCCC(C(=O)NCC)C2)n2ncnc2n1
+,,,,,,,,,,,,,,0.0,,,CID1455389,COc1cc(OC)cc(C(=O)N/N=C2\SCC(=O)N2Cc2ccco2)c1
+0.0,0.0,0.0,,,,0.0,,,0.0,,,0.0,,0.0,,0.0,CID974365,O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1
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+,0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,,CID986816,Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCCc1ccccc1
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+,,,,,,,,0.0,0.0,0.0,0.0,,,,,,CID750970,CNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1
+,,,,,,0.0,,0.0,,,,,,,0.0,,CID3242317,COc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
+,,,,,,,,,,,,,0.0,,,,CID1173483,Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc(C)c(C)s1)OCO3
+,,0.0,,,,,,,0.0,,,,,,,,CID3243457,Cc1cccn2c(=O)c3cc(C(=O)N4CCc5ccccc5C4)n(C)c3nc12
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+,0.0,0.0,0.0,,,,0.0,,0.0,,,,,,0.0,0.0,CID3242841,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
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+,,,,0.0,0.0,,0.0,,,,,,,,,,CID2906215,COc1ccccc1NC1C=CS(=O)(=O)C1
+,0.0,,,,,,0.0,,,,,,,,0.0,,CID98825,CN(C)C=C1C(=O)c2ccccc2C1=O
+,,,,,0.0,,,0.0,,,,,,,,,CID2885377,CCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1)C(=O)OCC
+,0.0,,,,,0.0,,,,,,,,,,,CID5308002,c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
+,,,,,,,,,,,,,0.0,,,,CID16194237,COc1ccccc1N1CCN(C(=S)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1
+,,,,,,0.0,,0.0,,0.0,,,0.0,0.0,,,CID651098,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2)Nc1ccccn1
+,,,,,,,,,,,0.0,,,,,,CID2954681,COc1ccc(Cl)cc1NC(=S)N1CCN(c2ccccn2)CC1
+,,,,,,,0.0,,,,,,,,0.0,,CID1085418,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
+,,,,0.0,,,,,,0.0,,,,,,,CID3241158,O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1
+,,,,,0.0,,,,0.0,,,,,,,,CID3245005,O=C1c2cccnc2C(O)N1Cc1cccs1
+,0.0,,0.0,,,,,,,,,,,0.0,0.0,0.0,CID645538,Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C(=O)c2ccco2)CC1
+,,,,,,,,,,,,,,0.0,,,CID780992,Cc1sc2ncn(-c3ccccc3)c(=O)c2c1C
+,,,,0.0,0.0,,,,,,,0.0,,,,,CID3243171,CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCC)cc1OC
+,,,,,,,,,,,,,0.0,,,,CID775040,N#C/C(=C\c1cccnc1)C(=O)Nc1ccccc1
+0.0,,,0.0,,0.0,,,,,,,,,,,0.0,CID645756,Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C1CC1
+,,,0.0,0.0,,,,,,,,,,,0.0,,CID663399,CSc1nc(O)c(C2OC(=O)c3ccccc32)c(=O)[nH]1
+,,,,,,,,,,0.0,,,,,,,CID950756,O=S1(=O)C=C(Oc2ccc3ccccc3c2)c2ccccc21
+,,,,,,,0.0,,,,,,,,,,CID3245311,CN1C(=C2C(=O)OC(C)(C)OC2=O)Sc2ccccc21
+,,,,,,,,,0.0,,0.0,,,,,,CID1255859,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
+,,,,,,,,,0.0,0.0,,,,,,,CID2859472,Cc1cccc(CC2SC(Nc3ccccn3)=NC2=O)c1
+0.0,,,,,,,,,,,,,,,,,CID666250,COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccc(Cl)c(Cl)c1
+,,,,,,,,,,,,,0.0,,,,CID5459424,Nc1ccccc1C#CCCCCO
+,0.0,,,,,0.0,,,,,,,,0.0,,,CID653194,Cc1cccc(C)c1NC(=O)COC(=O)c1nonc1N
+,,,,,,,0.0,,,0.0,,,,,,,CID663402,CCC(C)C(NC(=O)NCCCN1CCOCC1)C(=O)OC
+,,,,,,,,,,,,,0.0,,,,CID2148478,Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O
+,,,,,,,,,,,,,,0.0,,,CID1005883,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1
+,,,,,,,,,0.0,,,,,0.0,,,CID2366879,O=S(=O)(Nc1cccnc1Cl)c1ccc2c(c1)OCCO2
+,0.0,,,,0.0,,,,,,,,,,,,CID3244028,NS(=O)(=O)c1ccc(CCNC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1
+,,0.0,,,,,,,,,,,,,,,CID659343,CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccco3)c2CO1
+,,,,,,,,,,,,,,,0.0,,CID3241471,O=C(NCc1ccco1)c1cccn2c(=O)c3cc(Br)ccc3nc12
+,,,0.0,,,,,,,,0.0,,,,,,CID661153,CCCC(C)n1[nH]c(=O)cc1N
+,,,,,,,,0.0,,,,,,,,,CID561468,COc1cc(OC)c(C#N)c(S(=O)Cc2ccccc2)c1
+,,,,,,,,,,,,,0.0,,,,CID6217763,CC1=NC=C(CO)/C(=C/NNC(=S)Nc2ccc(F)cc2)C1=O
+,,,,,,,,0.0,,,,,0.0,,,,CID1392072,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1
+,,,,,,,,,,,,,,0.0,,,CID1476314,CCOC(=O)CSc1ncc(OC)c(Sc2ccc(Cl)cc2)n1
+,,0.0,0.0,,,,,,,,,,,0.0,,,CID1797604,C=CCNC(=O)CNS(=O)(=O)c1ccc(F)cc1
+0.0,0.0,,,,,,,,,0.0,,0.0,,0.0,,,CID1089316,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1
+0.0,,,,0.0,,,0.0,,,,,0.0,,,0.0,0.0,CID2231249,Cc1ccc(-c2noc(CN(C(=O)c3cccs3)C(C)C)n2)cc1
+,,,,,,,,0.0,,0.0,,,,,,,CID5156328,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
+,,,,,,,,,0.0,,,0.0,,,,,CID2845852,C=C(C)C1CC=C(CN2CCC(C(=O)OCC)CC2)CC1
+,0.0,,,,,,,,,,,,,,,0.0,CID1308646,CC(C)C(=O)Nc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
+,,,,,,,,,,,,,,0.0,,,CID16195631,O=C(CSc1nnc(NC(=O)c2ccco2)s1)NCc1ccc2c(c1)OCO2
+,,,,,,,,,0.0,,,,,,,,CID2932554,C=CCN(CC=C)C(=O)CCC(=O)N(CC=C)CC=C
+,,,,,,,,,,,,,0.0,,,,CID6414487,CCCn1c2ccc(F)cc2c2nnc(NN)nc21
+,,0.0,,0.0,,,,,,,,,,,,0.0,CID2998453,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cn1
+,,,,,0.0,,,,0.0,,,,,,,,CID662012,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccs1
+0.0,0.0,,,0.0,,,,,,,,,,,0.0,,CID3245979,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc2C1
+,,,,,,,,,,,0.0,,0.0,0.0,,,CID1224602,O=C(Nc1cccc2ccccc12)c1ccc(Cn2cc(Cl)cn2)cc1
+,,,,,0.0,,,,,,,,,,,,CID9550914,CCOC(=O)N1CCC(Nc2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1
+,,,,,,,,,,,,,,0.0,,,CID1410147,S=c1[nH]nc(CSc2nc3ccccc3s2)n1C1CCCCC1
+0.0,,,,,,0.0,,0.0,,,,,,,,,CID2364789,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Br)o1
+,,0.0,,,,0.0,,0.0,,,0.0,,,,,0.0,CID653329,Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1C
+,,,,,,,,,,,,,,0.0,,,CID1330898,COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1
+,,,,,0.0,,,,,,,,,,,,CID848614,COc1cccc2cc3c(=O)oc4ccccc4c3nc12
+,,,,,,,,,,,,,,0.0,,,CID11840881,COc1cc(C(=O)Nc2ccccc2C2COC(=O)C2=N)cc(OC)c1OC
+,,0.0,,0.0,,,,,,,,,,,,,CID869388,Cc1cc2c(s1)CCCCC(=O)N2
+,,,,,,1.0,,,,,,,,,,,CID646081,Cc1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)o1
+,,,,,,,,0.0,,,0.0,,,,,,CID3156759,CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
+,,,,,,,,,0.0,,,,,,,,CID6622826,CCOC(=O)c1cn2nc(-c3ccc(OC)cc3)cc2nc1C1CCN(C(=O)OC(C)(C)C)CC1
+0.0,0.0,0.0,,,,0.0,0.0,,,,0.0,,,0.0,0.0,,CID651283,COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1
+0.0,0.0,,0.0,,,,,,,,,,,,0.0,0.0,CID649056,CC1CCN(C(=O)CSc2nnc(CSc3ncccn3)n2C)CC1
+,0.0,,,,,,,,,,,,,,,,CID2159269,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1
+0.0,,,0.0,0.0,,,0.0,,,,,,,,,,CID4053250,COc1cccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1
+,,,,,0.0,,,,0.0,,,,,,,,CID1924898,O=C(N/C(=C\c1cccs1)C(=O)N1CCCCCC1)c1ccccc1
+,0.0,,0.0,,,,,,,0.0,,,,,0.0,0.0,CID1245978,CSc1ccccc1NC(=O)c1cnccn1
+,,,,,,,,,,,,,,0.0,,,CID2763956,COC(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1
+,0.0,,0.0,,,,0.0,,,,0.0,,,,,,CID2999151,CCC1Cc2c(nc3nc(C)[nH]c4nc(N5CCOCC5)c(C#N)c2c34)O1
+0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,,,0.0,0.0,CID866661,COc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2386708,O=C(NC1=NCCS1)c1sc2cc(F)ccc2c1Cl
+,0.0,0.0,,0.0,,,,,0.0,,,0.0,,0.0,,,CID559421,CCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21
+,,,0.0,,,,,,,,,,,,0.0,,CID3245693,CCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1
+0.0,0.0,,,,,0.0,,,,,,0.0,,,,,CID2190751,Cc1noc(C)c1CSc1nnc2ccc3ccccc3n12
+,,,,,0.0,,,,0.0,,,,0.0,,,,CID2474861,COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(=O)cc(N)[nH]3)c2C)cc1
+,,,,,0.0,,,,,0.0,,,,,,,CID5436342,O=C(CN1/C(=C(/O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1
+,,,,,0.0,,,,,0.0,,,,,,,CID3244066,CN(CCC#N)C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
+,0.0,,0.0,,,,,,0.0,0.0,,,,,,0.0,CID2200389,CCOC(=O)c1cc(NC(=O)CSCCO)ccc1Cl
+0.0,0.0,,,,,,,,,,,,,,,,CID651034,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4OC)CC3)n2)c1
+,,,,,,,,0.0,,,,,,,,,CID2219836,O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Br)cc1F
+,,,,,,,,,,,0.0,,,,,,CID3219534,CC(Sc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1)C(N)=O
+,,0.0,,,,,,0.0,,,,0.0,,,,,CID665212,CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccco1
+,,,,,,,,,,,,,,0.0,,,CID2083948,CCCc1ccc(-c2cc(NC(=O)CSc3nnc(N)s3)n(-c3ccccc3)n2)cc1
+,0.0,,0.0,,,,0.0,0.0,,,,,,0.0,,,CID795363,COC(=O)Cc1cc(=O)nc(Nc2nc3ccccc3o2)[nH]1
+,,,,,,,,,,,,,,0.0,,,CID4575786,CC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1
+,,,,,0.0,,,,,,0.0,,0.0,,,,CID2997637,C1=C(CCNC2=NCCCCC2)CCCC1
+,,,0.0,,,0.0,,0.0,,,,,,,,,CID2228068,CC(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)Cc1ccccc1
+0.0,,,,,0.0,,,,,0.0,,0.0,,,,,CID831035,Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1
+,,0.0,,,,0.0,,,,,,,,,,,CID3245542,COCCCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
+,,,0.0,0.0,,,,,,,,,,,0.0,0.0,CID3243414,COc1ccc(C(CC(=O)NC(C)(C)C)n2cccc2)cc1
+,0.0,0.0,,0.0,,0.0,,0.0,,0.0,,,,,0.0,,CID648780,Cc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1
+0.0,,,,,,,0.0,,,,0.0,0.0,,0.0,,,CID258849,O=C(Nc1cccc2ccccc12)N1CCN(c2ccccc2)CC1
+0.0,,,,,,,,0.0,,,,,,,0.0,0.0,CID799687,COc1ccc(CSc2nncn2N)cc1Br
+,,,,,0.0,,0.0,0.0,,,,0.0,,,,,CID5389776,CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc23)CC1
+,,,,,,,,,,,,,,0.0,,,CID1297200,Cc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1
+0.0,,,0.0,,,,,,,,0.0,,0.0,0.0,,,CID2236092,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2
+,,,,,,,,,,,,,,0.0,,,CID2351747,O=C(CN1CCN(c2ncccn2)CC1)N1CCc2ccccc21
+,,,,,0.0,,,,,,0.0,,,,,,CID3205842,Cc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
+0.0,0.0,,0.0,,0.0,,0.0,,,,,,,,,,CID5309415,CCN(CCNC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O)c1ccccc1
+,,,,0.0,,,,,,,,0.0,0.0,,,0.0,CID655408,CC(=O)NC1Sc2ccccc2N=C1c1ccccc1
+,,,,,,,,0.0,,,,,,,,,CID3093455,COc1ccc(NC(=S)NC(NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
+,0.0,,,0.0,,,0.0,,,,,,,,,,CID3242458,O=C1Nc2ccccc2SC(c2ccccc2)C1O
+,,,,,,,,,,0.0,,,,,,,CID3238095,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(N)=O)cc1
+,,,,,,,,,,,,,0.0,,,,CID2859428,O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)o2)ccc1Cl
+,,,,,,,,,,,,,0.0,,,,CID5811002,O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1Cc1ccccc1F
+,,,,,,,,,,,,0.0,,,,,CID3613031,CCCCC(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O
+,,,,,,,,,,,0.0,,,,,,CID2029826,Cc1ccc2[nH]cc(CCNC(=O)c3cccnc3)c2c1
+,,,,,,,,,,,,,0.0,0.0,,,CID2361989,CCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)O
+,,,,,,,,,,,0.0,,,,,,CID9551309,O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1
+,,,0.0,,,,,,,,,,,,,0.0,CID5307333,CCOC(=O)C1CCCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)C1
+,,,,,,,,0.0,0.0,,,,,,,,CID1026316,CCN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O
+,0.0,0.0,,,,0.0,,,,,,,,,,,CID2226105,COc1ccccc1OCCOc1ccccc1/C=N/n1cnnc1
+0.0,,0.0,0.0,0.0,,,,,,,0.0,,,,,,CID648457,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1
+,,,,,0.0,,,,,,0.0,,,,,,CID1831288,CCN1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1
+,,,,,,,,,,,0.0,,,,,,CID1809552,COc1ccc(NCCNc2ccc(OC)cc2)cc1
+,,,,,,,,,,,,,0.0,,,,CID141707,Cc1cc([N+](=O)[O-])ccc1N(C)C
+,,,,,,,,,,,,,,0.0,,,CID2944922,COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
+0.0,,0.0,,0.0,,,,,,0.0,0.0,,,,,,CID2160304,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1
+0.0,0.0,0.0,,,,,,,,0.0,,,,,,,CID5307703,CCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
+,,,,,,,,,,,,,0.0,,,,CID4192243,CC1=C(C)CC(C(=O)NNC(=O)c2cccc(Cl)c2)C(C(=O)O)C1
+,,,,0.0,,,0.0,,0.0,,,,,,,,CID648095,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O
+,,,,,,,,,,,,,0.0,,,,CID1478026,Cc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1
+0.0,0.0,,0.0,0.0,,0.0,,0.0,,,,,0.0,,0.0,,CID2927162,c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1
+,,,,,,,,,0.0,,,,0.0,0.0,,,CID706271,Cc1cccc(N2C(=O)c3cccnc3C2=O)c1
+,,,,,,,,,,,,,0.0,,,,CID16191202,COC1CCCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)C1
+0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0,CID2531525,O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCN(C(=O)c2ccco2)CC1
+,,0.0,,,,,0.0,,,,,,,,,0.0,CID5307185,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21
+,,,0.0,,,,,,,,,0.0,,,,,CID2846100,CCOC(=O)C1CCCN(Cc2c(Cl)cccc2Cl)C1
+,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,0.0,,,,,CID2953071,Cc1nonc1OCCNC(=O)C12CC3CC(CC(C3)C1)C2
+,,0.0,,,,,,,,,,0.0,,,0.0,,CID1354533,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1
+,,,,,,,,,0.0,,,,,,,,CID824652,COc1ccc(-c2nncnn2)cc1
+,,,,,0.0,,,,,,,,,,,,CID4543759,Cc1ccc(C2=C(C#N)C(N)=C(C#N)C3=CCCC32)c(C)c1
+,0.0,,,,,,0.0,,,0.0,0.0,,,,0.0,,CID2925182,O=C(Nc1cccnc1)c1ccc2snnc2c1
+,,,,,,,,0.0,,,,,,,,,CID3155973,CC(Oc1ccccc1Cl)c1nnc(N)s1
+,,,,,,,,,0.0,,0.0,,,,,,CID2788429,O=C(NCC1CCCO1)Nc1ccc(Cl)cc1
+,,,,,,,,,,,0.0,0.0,,,,0.0,CID3000101,CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)s1
+,,,,,,0.0,,,,,0.0,,,,,,CID666172,CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
+,,,0.0,,,,,0.0,,,0.0,,,,0.0,,CID2951445,CCCc1[nH]nc2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2
+,,,,0.0,,,,,,0.0,,,,,,,CID2313869,COc1ccc(N2CC(=O)C(c3nc(C)cs3)=C2N)cc1
+,0.0,,,0.0,,,,,,,,,,,,,CID644415,Cc1nc2ncnn2c(N2CCN(C(=O)Cc3cccs3)CC2)c1C
+,,,,,0.0,0.0,,,,0.0,,,,,0.0,,CID652221,CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1
+,,,,,,,,,0.0,,0.0,,,,,,CID608954,O=C1C2CCN(CC2)C1Cc1ccccc1O
+,,,,,0.0,,,,,,,,,,,,CID2256620,COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1[N+](=O)[O-]
+,,,,,,,,0.0,,,0.0,,0.0,0.0,,,CID2201691,O=C(c1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12
+,,,0.0,,,,,,,,0.0,,,,,,CID658789,CC1CCN(c2[nH]c(=S)c(C#N)c3c2CCCC3)CC1
+,0.0,,0.0,,,,,,,,0.0,,,,,,CID664732,CCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C
+,,,,,,,,,,,,,0.0,,,,CID866873,O=C(CSc1nnc(Cc2ccccc2)o1)N1CCCC1
+,,,,,,,,,,,0.0,,,,,,CID2890904,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1
+,0.0,,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,CID665114,Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1
+,,,,,,0.0,0.0,,0.0,,,0.0,,,,0.0,CID2855188,CC1CN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC(C)O1
+,,,0.0,,,,0.0,0.0,,,0.0,,,,0.0,,CID2562162,O=C(OCC(=O)c1ccco1)c1ccc2ncsc2c1
+,,,,,0.0,,,,,,,,,,,,CID2140595,COC(=O)c1ccccc1-c1ccc(/C=c2\sc3nc4ccccc4n3c2=O)o1
+,,,,,,,,,,,,,0.0,,,,CID695450,O=C(O)c1cc2c(s1)-c1ccccc1CC2
+,0.0,,,,,,1.0,,,,,,,,,,CID3242272,O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2
+,,,,,,,,,,,,0.0,,,0.0,,CID3238140,O=C(Nc1cccnc1)c1coc(=O)c2ccccc12
+,,0.0,,,,,,,,0.0,,,,,0.0,,CID5307355,COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID2523343,Cc1cnc(NC(=O)c2sc3ccccc3c2Cl)s1
+,,,,,,,,,,,,,,0.0,,,CID1915163,COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1
+,,,,0.0,,,,,,,0.0,,,,,,CID651493,CCOC(=O)c1c(C)oc2ccc(OCC(N)=O)cc12
+,,0.0,,,,,0.0,,0.0,,0.0,,,,0.0,,CID661916,CCOC(=O)c1sc(-n2[nH]c(C)cc2=O)nc1C
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+,,,,,0.0,,,,,,,,,,,,CID2294158,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)NCCO
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+,0.0,,0.0,,,,,,0.0,,,,,,,,CID645940,Cc1nc(SCC(=O)N2CCC(C(N)=O)CC2)n[nH]1
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+0.0,,0.0,,0.0,,,0.0,,,0.0,,0.0,,,,,CID1247025,Cc1noc(C)c1C(=O)Nc1ccccc1-c1ccccc1
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+,,,,0.0,,,,,,0.0,,,,,,0.0,CID649894,Cc1nnc(SCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1
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+,,,,,,,,,,,,,0.0,,,,CID1313581,O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1
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+,0.0,,0.0,,0.0,,,0.0,,,0.0,0.0,,,0.0,0.0,CID866653,COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
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+,,,,,,,,,,,,,,0.0,,,CID16197067,CCOC1OC(C(=O)Nc2ccccc2)=CC(c2coc3ccccc3c2=O)C1CCCO
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+,,,,,,0.0,,,,,,,,,,,CID976043,Clc1cccc(OCCn2cncn2)c1Cl
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+0.0,,,,0.0,,0.0,,,,,,0.0,0.0,,0.0,0.0,CID972247,Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1
+,,,,,,0.0,,0.0,,,,,,,,0.0,CID2395432,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(Br)o2)n1
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+,,,,,,,,,,,,,,0.0,,,CID16193922,CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C/Nc1cccc2nsnc12
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+,0.0,,,,,,,,0.0,,0.0,0.0,,,0.0,,CID658605,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCCCC1
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+,,,,,,,,,,,,,,0.0,,,CID16188189,COC(=O)CCCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1
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+,,,,,0.0,,,,,,,,,,,,CID3243362,COc1ccccc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O
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+,0.0,,0.0,,,0.0,0.0,,0.0,,,,,0.0,0.0,,CID664924,Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCNCC3)cnc12
+,,,,,,,,,0.0,,,,,,,,CID6007064,Cc1ccc(N/C=C2/C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1C
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+,,,,0.0,,,0.0,0.0,,0.0,,,,,0.0,,CID662138,COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1
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+,,,,,,0.0,,,,,,,0.0,,,,CID2173303,COC(=O)CCCCCc1ccc(C(C)=O)s1
+,,,,,,,,,,,,,,0.0,,,CID5354558,CCOC(=O)C1=C(C)/C(=C\NO)C(C)=N1
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+,,,0.0,,,,,,,,,,,,,,CID5307178,CCOC(=O)c1c(C2CCN(C(=O)OCC)CC2)nc2ccccn12
+,,,,,,,,,,,,,0.0,,,,CID2764134,N#CCC(=N)N1CCN(c2cccc(Cl)c2)CC1
+0.0,0.0,0.0,,0.0,0.0,,,,,,,,,,0.0,,CID4584595,Oc1c(C(c2cccs2)N2CCC3(CC2)OCCO3)sc2ncnn12
+,,,,,,,,,,0.0,,,,,,,CID1208355,CCOC(=O)c1c(C)sc2c1N(C(=O)CN(CC)CC)c1cc(Cl)ccc1S2
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+,,,,,0.0,0.0,,,,,,,,,,,CID5389439,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1C
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+0.0,,0.0,,0.0,,,,,0.0,0.0,,,,,,,CID2528563,Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID5738872,COc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c([N+](=O)[O-])cc1OC
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+,0.0,0.0,0.0,,,,,,,,,0.0,,,,,CID5308115,CN(c1nnc(N)s1)C1CCCCC1
+,,,0.0,,,,,,,,0.0,,,0.0,,,CID778691,Cc1cc(=S)n(-c2ccccc2)n1C
+,0.0,0.0,,,0.0,,,,0.0,,0.0,0.0,,,,0.0,CID3238968,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)OC1CCCCC1
+,0.0,,,0.0,,,,,,0.0,0.0,,,,,0.0,CID2238579,O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1CCc2ccccc21
+0.0,0.0,,0.0,,,,,0.0,,0.0,0.0,,,,0.0,0.0,CID967329,CCOC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1
+0.0,0.0,,0.0,,,,0.0,,,0.0,,,,,0.0,,CID3245413,O=C(NCCCc1ccccc1)c1cnc2n(c1=O)CCS2
+0.0,,,,,,,,,,,,,,,0.0,0.0,CID3245675,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(F)ccc2N1
+,,,,,,,,,,,,0.0,,,,,CID3245202,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1
+0.0,,,,,,,0.0,,,,,,,,,,CID3245726,CCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21
+,,,,,,,,,,,0.0,,,,,,CID2193649,COc1nccnc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
+0.0,,0.0,,,,,0.0,0.0,,0.0,,,,,,,CID1361439,O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc2ccccc2o1
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+,,,,,0.0,,,,,,,,,,,,CID3567095,Cc1nn(-c2cc(N3CCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12
+0.0,,,,0.0,,0.0,0.0,,,,,0.0,,,0.0,0.0,CID1547858,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
+,,,,,,0.0,,,,,,,,,,0.0,CID659517,C=CCN1CC2CC3(COc4cc(C)cc(C)c4)C=CC2(O3)C1=O
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+,,0.0,,,,,,,,,,0.0,,,,0.0,CID644779,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
+,,,,,,0.0,0.0,0.0,,0.0,,0.0,,,,,CID646485,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCCC1
+,,,,,0.0,,,,,,,,,,,,CID872829,COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1
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+0.0,,0.0,,,,0.0,,0.0,,,,,,0.0,,,CID4754222,Cc1cc(C)cc(N2CC(c3nc4ccccc4n3C)CC2=O)c1
+,,,,,,,,,0.0,,0.0,,,,,,CID655560,O=C(Nc1nc2c(s1)CCCC2=O)c1cnccn1
+,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,,,CID1380879,Oc1cccc2ccc(Nc3ccccn3)nc12
+,,,,0.0,,,,0.0,,,0.0,,,,,,CID2094371,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)n2C)c1
+,0.0,,,0.0,,0.0,,,,0.0,,,,,,,CID646785,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1
+,0.0,0.0,,,0.0,,,,,,,,,,,,CID3245639,Cc1cccc(Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)c1
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+,,,,,,,,,,,,,0.0,,,,CID929592,Cn1c(=O)nc2n(Cc3ccccc3)c3ccccc3cc-2c1=O
+0.0,,,,,,,,,,0.0,,,,,,,CID664842,COc1cccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1
+,0.0,,0.0,,0.0,,0.0,,,0.0,,0.0,,0.0,,,CID3238291,CCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O
+,,,,,,,,,,,,,,0.0,,,CID1336864,Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1
+,,,,,0.0,,,,,,,,,,,,CID3536394,COc1ccc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2)cc1
+,,,,,0.0,,,,,0.0,,,,,,,CID2287620,CCCCN(CC)C(=O)Cc1ccccc1OC
+,,,,,,0.0,,,,,,0.0,,,,0.0,CID1249221,CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
+,,,,,,,,,,,,,,0.0,,,CID3125001,CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
+,,,,,,,,,,,,,,0.0,,,CID2381819,O=C(COC(=O)c1ccc(Br)cc1)NCCc1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID1486495,Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2c(C)cccc2C)cc1
+,,,,,,,,,0.0,0.0,0.0,,,,,,CID710807,O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1
+0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,CID663322,COc1cc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(Br)cc2)ccc1O
+,,,0.0,,,,,,,,,,,,,,CID667096,COCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1
+,0.0,,0.0,,,0.0,,,0.0,,,,,,,0.0,CID2152929,CCCSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1
+,,,,,,,,,,,,,,0.0,,,CID2353262,Cc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C
+,,,,0.0,,,,,,,,,,,,,CID34359,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O
+,,,,,,,,,,,,,0.0,,,,CID1564898,Cc1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
+,,,,0.0,,,,,,,,0.0,,,,,CID3245815,COc1ccc(-n2c(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1
+,,,,,,,,,,,,,,,0.0,,CID665470,O=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4F)C3C2=O)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID280747,O=C(O)C1CCN(C(=O)Cc2ccccc2)CC1
+,,,,,,,,0.0,,,,,,0.0,,,CID2104199,O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1
+,,0.0,,,,0.0,,,,0.0,,0.0,,,,,CID2435778,CC(C)(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID4390721,CCOc1ccc(CC(=O)N2CCN=C2SC)cc1
+,,,,,0.0,,,,,,,,,,,,CID77390,COc1ccc2nc(/N=N/c3ccc(N(C)C)cc3)sc2c1
+0.0,0.0,,,0.0,,0.0,,,,0.0,,0.0,0.0,,0.0,,CID651948,Cc1occc1-c1nnc(SCC(=O)N2CCc3ccccc32)o1
+,,,,,,,,,,,,,,0.0,,,CID665110,Cc1nc(-c2cnn(-c3ccccc3)c2)c2cc(C)oc2n1
+,,,,,,0.0,,,0.0,,,,,,,,CID2249213,CCCCCCS(=O)Cc1ccccc1
+,,0.0,,,,,0.0,,,,,,,,0.0,,CID4652021,CCCCC(NC(C)=O)c1nc2ccccc2[nH]1
+,,,,,,,,,,,0.0,,,,,,CID852636,CCc1ccc(Nc2ncccc2C#N)cc1
+,0.0,,0.0,,0.0,,,,0.0,0.0,,0.0,,,0.0,,CID647333,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
+,,,,,,,,,0.0,,,,,,,,CID5280373,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
+,,,,,0.0,,,,,,,,,,,,CID2245366,Nc1ccc(Sc2ccccc2[N+](=O)[O-])cc1
+,,0.0,,,,,0.0,,,,,,,,,,CID5309147,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CC=C(c2ccccc2)CC1
+,,,,,0.0,,,,,,,,,,,,CID893784,CCCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1
+,,,,,,,,,,,0.0,,,,,,CID1154664,CCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2
+,,0.0,,,0.0,,0.0,,,,0.0,,0.0,,,,CID659475,COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
+,,,,,,0.0,0.0,0.0,0.0,0.0,,,,,0.0,,CID531888,COc1ccc(OC)c(NC(=O)C2CCCC2)c1
+,,,,,,,,,,0.0,,,,0.0,,,CID1432662,CCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
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+,,0.0,0.0,,,,0.0,,0.0,,,0.0,0.0,,,,CID756904,Cc1cc(C)nc(NC(=O)CCCC(=O)O)c1
+,,0.0,,,,,,,,,0.0,,0.0,,,,CID755498,N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2
+,,,,,,,,,,,,,,0.0,,,CID2456779,CS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
+,,0.0,,,0.0,,,,,,,,0.0,,,,CID2383337,O=C(COc1ncnc2ccccc12)c1ccc2c(c1)OCCO2
+,,0.0,,,,,0.0,,,,,0.0,,,,,CID1302021,O=C(N1CCOCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
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+,,,,,,,,,0.0,,,,,,,,CID2834686,CSCCC(=O)N1C(C)CCCC1C(=O)O
+,,,,,,,,,,0.0,,,,,,,CID1204212,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1
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+,0.0,0.0,,0.0,,,,,,0.0,,,,,,,CID2997635,CCN(C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)C1CCS(=O)(=O)C1
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+,,,,0.0,,0.0,,,,,,0.0,,0.0,,0.0,CID2961794,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)Oc1ccccc1
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+0.0,,,,,,,,,,,,,,,0.0,0.0,CID1856693,CC(=O)c1c(C)nc2cc(Cl)ccc2c1N
+0.0,,0.0,,0.0,,,,,0.0,,,,,,,0.0,CID633186,CC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
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+,0.0,0.0,,0.0,,,0.0,,,,,,,,0.0,,CID2357510,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccco1
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+,,,,,,,,,,,,,,0.0,,,CID6403881,Cc1ccnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1
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+,,,,0.0,,,,,,,,,,,,,CID2962002,CSc1nc(N)nc(SC2C=CCCC2)c1C#N
+,,,,,,,,,,,0.0,,,,,,CID4252281,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2s1
+,,,,,,,,,,,,,,0.0,,,CID1086696,O=C(c1cccc(Cl)c1)N1CCn2c1nc1ccccc12
+0.0,,,,,,,,0.0,,,,,,,,0.0,CID3242120,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21
+,0.0,,,,,,0.0,0.0,,0.0,,,,,,0.0,CID977922,O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCCc2ccccc21
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+,,0.0,,,,,,,,,,,0.0,,0.0,,CID2581928,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccco1)c1ccc(Cl)cc1
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+0.0,,,0.0,,0.0,,0.0,,,,,0.0,,,,,CID784353,c1ccc(CCc2nc(-c3cccnc3)no2)cc1
+0.0,,,0.0,,,,,,,0.0,,,,,,,CID1266460,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2OC)c1
+0.0,,,,,,,,,,,0.0,,,,,0.0,CID663861,COc1ccccc1N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
+,,,0.0,,,,,,,,,0.0,,,,,CID2917822,O=C(c1ccccc1)c1nnc(-c2ccccc2F)o1
+,,0.0,,,,,,,,,,,,,,,CID1262825,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2OC)cc1OC
+,,,,,,,,,0.0,,,,0.0,,,,CID3483757,Cc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)o1
+,,,,,,,,0.0,,,,,,,,,CID2969397,CC1=C(C#N)C(NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N1
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+0.0,,,,,,,,,,,,,,,0.0,,CID5308122,COc1ccc(OC)c(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1
+,,,0.0,,0.0,0.0,0.0,0.0,,,,,,,,,CID748484,COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2=O
+0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,,0.0,CID654630,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
+,,,,,0.0,,,,,,,,,,,,CID1442685,CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1
+0.0,,0.0,,0.0,,0.0,,,,,0.0,0.0,,,,0.0,CID2215722,CCCCOc1ccc(Cl)cc1CSc1nnc(C)n1N
+,,,,,,,,,0.0,,,,,0.0,,,CID2439271,CCC(CC)c1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1
+,,,,,,,0.0,,,,,,,,,0.0,CID3239786,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1
+,,,,,,,,,,,,,0.0,,,,CID690617,O=[N+]([O-])c1cc(CN2CCCC2)c2cccnc2c1O
+,0.0,,0.0,,,0.0,0.0,,,,,,,,,0.0,CID591423,CC1(C(=O)CSc2nc3ccccc3[nH]2)CCC(=O)O1
+,,,,,,,,,,,,,,0.0,,,CID1553188,CCCCCn1c(O)c(C(=O)Nc2cnccn2)c(=O)c2ccccc21
+0.0,,,0.0,,,,,,,,,,,,0.0,0.0,CID3241884,Cn1cccc1CNC(=O)Nc1ccc(Cl)cc1
+,,,,,,0.0,,,,,,,,,0.0,,CID661250,CCC(C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNC(C)CC)ccc3o2)cc1
+,,,,,,,,0.0,,0.0,0.0,,,,,,CID833231,Cc1ccc(C(=O)N2CCCC2)cc1Br
+,,,,,,,,0.0,0.0,,,0.0,,0.0,0.0,,CID1265339,COc1cc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
+,,,,,0.0,,,,,,,,,0.0,,,CID9551527,CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1-c1ccccc1
+,0.0,0.0,,,,,,0.0,,,,0.0,,,0.0,,CID647238,CCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N
+,,,,,,,,,0.0,,,,,,,,CID759079,O=C(Nc1ccc(Cl)cc1)Nc1cccnc1
+,,,,,0.0,,,,,,,,,,,,CID9550359,O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NC1CCCCC1
+0.0,,,,,,,,,,,,0.0,,,,0.0,CID703605,O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Cl
+,,,,,,,,,,,,,0.0,,,,CID2081336,Cc1cc(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc12
+,,,,,,,,0.0,0.0,,,,,,,,CID5389454,COc1ccc(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1
+,,,,,0.0,,,,,,,,,,,,CID3276442,CC1CN(c2cc(-c3ccccc3)c3ccccc3n2)CC(C)O1
+,,,,,0.0,,,,0.0,,,,,,,0.0,CID3240545,CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
+,,,,,,,,,,,0.0,,,,,,CID2306641,O=c1[nH]c(=O)n(Cc2ccccc2)c2c1CCC2
+,,,,,,,,,,,,,,0.0,,,CID4144138,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccco2)c1)c1ccco1
+,,,,,,,,,0.0,,,,,,,0.0,CID655414,O=C(c1ccco1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1
+,,,,,0.0,,,,,,0.0,,,0.0,,,CID646332,COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1
+,,,,0.0,,,,,,,,0.0,,,0.0,,CID2998818,CC(O)c1nc2ccccc2n1C1CCCCC1
+,,,,,,,,,0.0,,,,,,,,CID1374146,Cc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1C
+,,,,,,,,,,,0.0,0.0,,,0.0,,CID778318,COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1OC
+,,,,,0.0,,,,,,,,,,,,CID841458,CCNC(=S)N1CCN(c2ccccc2OC)CC1
+,0.0,,,,,0.0,0.0,,,,,0.0,,,0.0,0.0,CID2056174,c1ccn2c(SCc3ccc4c(c3)OCCO4)nnc2c1
+,,,0.0,,,,,,0.0,,0.0,0.0,,0.0,0.0,,CID1245270,Cc1occc1C(=O)Nc1ccc2c(c1)CCC2
+,0.0,,,0.0,,,,,,0.0,0.0,,,,,0.0,CID1589752,O=C(CSc1nnnn1-c1ccccc1)Nc1nc(-c2ccccc2)ns1
+,,,0.0,,,,,,,,,,,,,,CID662659,Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)c(C)c1
+,,0.0,,,0.0,0.0,,,,,,,,,,,CID6400964,Cn1c2ccccc2c2nnc(SC3CCOC3=O)nc21
+,,,,,,0.0,,0.0,,,,,,,,0.0,CID2366421,Cc1cc2nc(C(F)(F)F)nc(=O)n2[nH]1
+0.0,,0.0,,0.0,,,0.0,,,,0.0,0.0,,,,0.0,CID650689,COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
+,0.0,,0.0,,,,0.0,,,,,,,0.0,,,CID644530,CCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
+,,,,0.0,,,0.0,,,,0.0,,,,0.0,0.0,CID257476,O=C(O)c1cccc(S(=O)(=O)N2CCOCC2)c1
+,,,,,,,,,,,,,,,0.0,,CID3238258,CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Br)s1
+,,,,,,0.0,,,,,,,,,,,CID2928467,CC1(C)CC2CC(C)(CN2C(=O)c2cccs2)C1
+0.0,0.0,,0.0,0.0,,,,,,0.0,0.0,,,0.0,,0.0,CID2104603,O=C(COc1ccccc1)Nc1nnc(-c2ccc(Cl)s2)o1
+,,,,,,,0.0,,,0.0,,,,,,,CID3243411,CCOC(=O)c1nnn(CC(=O)Nc2cccc(OC)c2)c1C(=O)OCC
+,,,,,,,,0.0,,,,,,,,,CID1459022,COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3cccs3)cc2c1
+,0.0,,,,,,,,,,,,,,,,CID3245098,CCOc1cc2[nH]c(=O)n(CCCC(=O)O)c(=O)c2cc1OCC
+0.0,0.0,,,,,0.0,,,0.0,,,0.0,,0.0,0.0,,CID1214066,CN1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
+,,,,,,,,,,,0.0,,0.0,,,,CID1825246,Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
+,,0.0,,,,,,,,,,,,,,,CID662085,O=C1C2ON(c3ccccc3)C(c3cccnc3)C2C(=O)N1c1ccccc1
+,,,,,,,0.0,,,,,,,,,,CID651985,CCCC1(C(=O)OC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21
+,,,,,0.0,,,,,,,,,0.0,,,CID2889736,CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21
+,,,,,,,0.0,0.0,,,,0.0,,,,,CID2968658,COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
+,,,,,,,,0.0,,,,,,,,,CID821910,Cc1ccccc1Cn1cc(NC(=O)c2nc3ncccn3n2)cn1
+,,,,,,,,,,,,,,0.0,,,CID2378409,COc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1
+0.0,,0.0,,0.0,,0.0,,,,,,,,0.0,,,CID649569,Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1
+,,,,,,,,,,,,,0.0,0.0,,,CID717579,Cc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
+,0.0,,,,,,0.0,0.0,0.0,,,,,,,,CID646049,COc1ccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1
+,,0.0,0.0,,,,,,0.0,,,0.0,,,,,CID952729,Cc1oc2nc(SCC(=O)NCc3cccnc3)nc(N)c2c1C
+,,,,,,,,,,,,,0.0,,,,CID5899555,CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1cccc(Cl)c1
+,,,,,,,,,,,,0.0,,0.0,,,CID666286,CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1
+,,,,,,,,,,,,,,0.0,,,CID2431423,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)cc1
+,,,,,,,,,,,,,,,,0.0,CID658505,CCCCCCn1cc(C(=O)O)c(=O)c2ccccc21
+,,,0.0,,0.0,,,0.0,,,,,,,,,CID653451,Cc1cc(C)n(C(=O)CN2C(=O)COc3ccccc32)n1
+,0.0,0.0,,,,,,,,,,,,,0.0,,CID1157568,CCN1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCN(CC)CC4)cc3)cc2)CC1
+,,0.0,,,,,0.0,,,,,,,,,,CID1245299,CCc1noc(C)c1C(=O)N1CCOCC1
+,,,0.0,,,,,,,0.0,,,,,,,CID645388,COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
+,,,,,,0.0,1.0,,,,,,,,,,CID5389077,Cc1nc(C2=C(C(F)(F)F)ON/C2=C2/C=CC(=O)C=C2O)cs1
+,,,,,,,0.0,,0.0,0.0,,,,,,,CID2392189,CCOC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
+,,,,,0.0,,,,,0.0,,,,,,,CID4885101,Cc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1C
+,,,0.0,,,,,,,,,,,,,0.0,CID647499,O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1
+,,,0.0,,,,,,,,,,,,0.0,,CID888010,CCC(CC)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
+,,,,,,,,,,,,,,,0.0,0.0,CID2857342,CN1CCC(N2CC3CC(C2)c2cccc(=O)n2C3)CC1
+,,,,,,,,,,,,,,0.0,,,CID3210710,Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2)cc1
+,,,,,0.0,,,,,,,0.0,,,0.0,0.0,CID2998033,CCC1CCCCN1C(=O)COC(=O)c1cc2ccccc2cc1O
+,,,,,0.0,,,,,,,,,,,,CID3584883,Cc1cccc(CN2CCN(CC(=O)N3CCCC3)C2=O)c1
+,,,,,,,0.0,,,,,,,,,,CID654089,O=C(O)C1Nc2c(O)cccc2C2C=CCC12
+,,0.0,,0.0,,,,,0.0,0.0,,0.0,,,,,CID651362,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1cccs1)C1CC1
+0.0,,,,0.0,,,0.0,,,,,,,,,0.0,CID661864,FC(F)(F)c1nnc(N2CCN(Cc3ccccc3)CC2)s1
+,,0.0,,,0.0,0.0,,,,,,0.0,,,0.0,0.0,CID2863583,CC1=C(C(=O)OCC(C)C)C(c2ccccc2Cl)NC(=O)N1C
+,,,,,,,,,,,,,0.0,,,,CID2369157,CCOc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1
+,0.0,0.0,,,,,0.0,,,,,,,,0.0,,CID972711,O=C(NCCN1CCc2ccccc2C1)Nc1ccc(F)cc1
+,,,,,,,,,,,,,0.0,,,,CID1259105,O=C(Nc1ccc(Cl)cc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
+,,,,,,,,,,,,,0.0,,,,CID1865305,CC(=C/c1ccco1)/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C
+,,0.0,,,,,,,,,,0.0,0.0,,,,CID817953,CC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
+,,,,,,,,,,,0.0,,,,,,CID3708439,Cc1nn(CCOc2ccccc2)c(=O)n1-c1c(F)cccc1F
+0.0,,0.0,,0.0,,,,0.0,,,0.0,0.0,,,,0.0,CID1008080,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1Cl
+,,,,,,,,,,,,,0.0,,,,CID886529,Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
+0.0,,,,0.0,,,,,,0.0,,,,0.0,0.0,0.0,CID2615717,CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1
+,0.0,,,,,,0.0,0.0,,0.0,,,,,,,CID657788,Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
+,0.0,,,,,,,,,,,0.0,,,,,CID2788419,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCCO1
+,,,,,0.0,,,,,,,,,,,,CID2592863,O=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID1076460,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1
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+0.0,,,,,,0.0,,,,,,0.0,0.0,,,,CID656007,CC1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1
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+,,,,,,,,,,,,,,0.0,,,CID1129060,O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-c2ccccc2Cl)o1
+,0.0,,,0.0,,,,0.0,,,,,,,,,CID2155793,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)CC1
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+,0.0,,,,0.0,0.0,,,,,,,,,,,CID3244774,Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C
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+,0.0,,,0.0,,0.0,,,,,0.0,0.0,,,,0.0,CID2138715,O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)N1CCOCC1
+,0.0,,,,,,,0.0,,,,0.0,,,,,CID2540894,COCCn1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C
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+,,,,,,,,,,,0.0,,,,,,CID1747447,COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1COC(C)=O
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+,,,,,0.0,,,0.0,,,,,,,,,CID1415442,CCN(CC)C(=O)CSc1nc(=O)c(Cc2ccccc2)c(O)n1-c1ccccc1
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+,,,,,,,,,0.0,,,,,,,,CID2792203,CC1CCc2c(sc3ncnc(SCC(=O)c4ccccc4)c23)C1
+,,,0.0,,,,,,,,,,,,,0.0,CID5309799,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1
+,,,,,,,,,,,0.0,,,,,,CID3675115,Cc1ccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)cc1
+,,,,,0.0,,,,,,,,,,,,CID3621524,CCC(C)NC(=O)COc1ccc2ccccc2c1
+,,,0.0,,,,,,,,,,,,0.0,,CID3236241,Cc1nc2sc(C(c3ccco3)N3CC(C)OC(C)C3)c(O)n2n1
+,,0.0,,,,,0.0,,0.0,,,0.0,,,0.0,0.0,CID1120541,CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
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+0.0,,,,,0.0,,,,0.0,,,0.0,,0.0,,0.0,CID1326327,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
+,,,0.0,0.0,,,0.0,,,,,,,,0.0,,CID884910,CCOc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
+,0.0,,0.0,,,0.0,,,,,0.0,,,,0.0,,CID813716,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC
+,,,,,,,,,,,,,0.0,,,,CID300901,COc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID1615034,O=C(Oc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1
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+,,0.0,,0.0,0.0,,,,0.0,,,0.0,0.0,,,,CID654435,O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1
+,,,0.0,,,,,0.0,,,,,,,,0.0,CID2971075,CC(NC(=O)c1cccc(C(F)(F)F)c1)C1CCCO1
+,0.0,,,,,,,,,,,,,,,,CID99881,O=C1CCC(Cc2ccccc2)N1
+,,,,,,,0.0,,,0.0,,,0.0,,,,CID652008,CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,,,,,,,,,0.0,CID2976313,CC(c1ccccc1)N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
+,,,,,,,,0.0,,,,,,,,,CID1258040,COc1cc(C)c(Br)cc1S(=O)(=O)N1CCOCC1
+,,,,,0.0,,,,,,,,,,,,CID868098,COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1
+0.0,,0.0,,,0.0,,,0.0,,0.0,,,,,,0.0,CID653759,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1
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+,,,,,,,,,0.0,,,,,,,,CID2224621,CNC(=O)c1cc2cc(OC)ccc2oc1=O
+0.0,,,,,,,,,,0.0,,,,,,0.0,CID1103223,C/C(Cl)=C/Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
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+0.0,,,,,,,,,,,,,,,,,CID5308361,O=C(NCCCN1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
+0.0,0.0,0.0,,0.0,,,,0.0,,,,,0.0,,,,CID3243008,Cc1ccc(-c2noc(CCC(=O)NC3CCCc4ccccc43)n2)cc1
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+,,,,,,,,,,,,,,0.0,,,CID2468821,COc1ccccc1Oc1ncnc2sccc12
+,,,,,,,,,,,0.0,,,,,,CID1172269,CCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,0.0,0.0,,,,,,,,CID2219117,CCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
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+,,,,,,,,,,,,,0.0,,,,CID891762,CS(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
+0.0,,,,,,0.0,,0.0,,0.0,,,,,,0.0,CID661633,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1Br
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+,,,0.0,,,,,,,,,,,,0.0,,CID3239125,CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2
+0.0,,,0.0,,,,,,,,,,,,0.0,0.0,CID2998915,O=C1CN2C(=Nc3ccc(Cl)cc3C2c2ccccc2)CN1
+,,,,,,,,,,,,,0.0,,,,CID9551547,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccc2nsnc12
+,,,,,,,,,,,,,,0.0,,,CID2009322,Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21
+,,,,,,,,,,,,,0.0,0.0,,,CID2366240,Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)c1cccs1
+,0.0,,,,,,,,,,,,,,,,CID648618,COc1ccccc1N1CCN(C(c2ccc(F)cc2)c2nnnn2C(C)C)CC1
+,,,,,,,,,,,,,0.0,,,,CID3623031,Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccc(F)cc1
+,,,,,,0.0,,,,,,,,,0.0,,CID3243826,COc1cc(-c2nc(Cc3c(F)cccc3Cl)no2)cc(OC)c1OC
+,,,,,,,,,,,,,,,,0.0,CID3243829,COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1
+,,,,0.0,,,0.0,,,,,0.0,,,,,CID3245157,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1
+,,,,,,,,,,,,,,,0.0,,CID3245761,CN1C(=O)OC2(C)CCc3ccccc3C12C
+,,,,,,,,0.0,,,,,,,,,CID3279,CCC(CO)NCCNC(CC)CO
+,,,,,,,,,,,,,,0.0,,,CID2399688,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2C=O)c1C
+,,,,,,,,0.0,,,0.0,,,,,,CID2981472,CCCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OCC
+,,0.0,,,,0.0,,,,,,,,,0.0,0.0,CID655985,COc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1OC
+,,,,,,,,,,,,,0.0,,,,CID16189082,O=C(c1cc(F)ccc1F)C1CCCN(Cc2cccc(Cl)c2)C1
+0.0,,,,,0.0,,,,,,,,,,,,CID3244893,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)c1
+,,,,,,,0.0,,,,,,,,,,CID3244587,Cc1cccc(C)c1NC(=O)N1CCN(C2CCCCC2)CC1
+0.0,,,,,,,,0.0,,0.0,,,,,0.0,,CID3156357,CCCc1[nH]nc2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
+,0.0,,,,,0.0,,0.0,0.0,,0.0,,,,0.0,,CID655440,CCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
+,,,,,,,,,,,,,0.0,,,,CID3102204,O=C(NC(c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1
+,,,,,,,,,,,,,,,0.0,0.0,CID651648,CCOc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1OCC
+,,,,,,,,,,,,,0.0,,,,CID2321502,COc1ccc(/C=C2\SC(NS(=O)(=O)c3cccs3)=NC2=O)cc1
+,,,,,0.0,,,,,,,,,,,,CID6021157,Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID4677543,C=C1N(C)c2cc([N+](=O)[O-])c(N)cc2C1(C)C
+,,,,,0.0,,,,,,,,,,,,CID738873,O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID1203452,CC(C)(C)NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
+,,0.0,,,,,0.0,,,,,,,,,0.0,CID2135887,COc1cccc(Cn2nnc(C(=O)Nc3cc(C)ccc3OC)c2N)c1
+,0.0,,,0.0,,0.0,0.0,,,,,,,,,,CID648984,COc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1
+0.0,,,,0.0,,0.0,0.0,,,,,,,,0.0,,CID649647,O=C(C1CCCCC1)N(CCN1CCCC1)c1nc2ccccc2s1
+0.0,,,,,,,0.0,0.0,,0.0,,,,,,0.0,CID648283,O=C(CN1CCOCC1)N(c1ccccc1)c1ccc2ccccc2c1
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+0.0,,,,,,,0.0,,0.0,,,0.0,,,,0.0,CID654722,O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1c2ccccc2CCc2ccccc21
+,,,,,,,,,,,,,0.0,,,,CID718925,COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O
+,0.0,,,,,,,,,,,0.0,,,0.0,0.0,CID3237917,CCN1CCCC1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O
+,,,,,0.0,,,,,,,,,,,,CID4002880,CC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S
+,,,,,,,,,,,,,0.0,0.0,,,CID1792132,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1
+,,0.0,,,,0.0,,0.0,0.0,,0.0,0.0,,0.0,,,CID954364,COC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1
+,,,0.0,,0.0,,0.0,0.0,,0.0,,0.0,,0.0,,,CID649659,CC(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cn1
+,,,,,0.0,,,,,,,,,,,,CID872702,Cc1ccc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
+,,,,,,,,,,,,,,0.0,,,CID2356847,CCN(C(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1ccccc1
+0.0,,,,0.0,,0.0,,0.0,0.0,,,0.0,,,,,CID1241181,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1
+0.0,,,,,,,0.0,0.0,,,,,,0.0,,0.0,CID3240070,Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1
+,,,,,,,,,,0.0,,,,0.0,,,CID888504,CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
+,,0.0,,,,,,,,,,,,,,,CID648052,COC(=O)n1c(=O)oc2ccccc21
+,,,,,,,,,,,0.0,,,,,,CID1209542,O=C(Nc1cccc(Br)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
+,,,,,,,,,,,,,,0.0,,,CID4173597,O=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2
+,,,,,,,,,,,,,0.0,0.0,,,CID854084,Cc1sc(C(=O)Nc2ccc3ccccc3c2)cc1CC(=O)O
+,0.0,,,0.0,,,,,,,0.0,,,,0.0,,CID2997765,COCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1
+,0.0,,,,,,,,0.0,,,0.0,,,,,CID1167248,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCN1CCOCC1
+,,,,,,,,,,,,,0.0,,,,CID842179,O=C(N/N=C/c1cccs1)c1cc(C2CC2)nc2ccccc12
+,0.0,,,,,,0.0,,,,,,,,0.0,0.0,CID2353062,Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C
+,,,,,0.0,,,,,,0.0,,,,,,CID1938883,Cc1ccc2c(c1)[nH]c1c(=O)n(CCC3=CCCCC3)cnc12
+,,,,,,,,,,,,,0.0,0.0,,,CID2873331,O=c1oc2ccccc2c(Nc2ccc3ncccc3c2)c1[N+](=O)[O-]
+,,,,,,,,,,,0.0,,,,,,CID646590,COc1cc(OC)cc(C(=O)N2c3ccc(F)cc3CCC2C)c1
+,,,,,,,,,,,,,,,0.0,,CID661770,O=S1(=O)CC(N2CCOCC2)C(N2CCOCC2)C1
+,,,,,,,,,,,,,0.0,,,,CID1172905,CCOc1cc(NC(=S)NCCc2ccccc2)c(OCC)cc1NC(C)=O
+,,,,0.0,,,0.0,,0.0,,,,,,0.0,,CID1137961,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c(OC)c1
+,,,,,,0.0,,,,,,0.0,,,,0.0,CID3236394,Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1
+,,,,,,,,,,,0.0,,,,,,CID6001349,CC1=Nc2ccc(C)cc2NC(C)=C1N=O
+0.0,,,,,,,0.0,,,,0.0,,,,0.0,,CID936324,CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21
+,,0.0,0.0,,,,,,,,,,,,0.0,,CID3244055,COc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(OC)c1
+,,0.0,,,,,0.0,0.0,,,,,,,0.0,0.0,CID2941986,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C3Cc4ccccc4C(=O)O3)n2)cc1
+0.0,,,,,,0.0,,,,,,,,0.0,,0.0,CID2234500,O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCCC1
+,,,,,0.0,,,,,,,,,,,,CID987572,Cc1ccc(C)c(N(CC(=O)NN=C2CCCCCCC2)S(C)(=O)=O)c1
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+,,,,0.0,,0.0,0.0,,0.0,,,,,,,,CID520428,Cc1ccc(O)c(Sc2cc(C)ccc2O)c1
+,,,,,,,,,,,,,,0.0,,,CID2226730,CSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1
+,0.0,,,,,,0.0,,,,0.0,,,,0.0,,CID2202680,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1
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+,0.0,,,,,,,,0.0,,0.0,,,0.0,,,CID659396,CCNC(=O)Nn1c(C)nnc1C
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+,0.0,0.0,0.0,,,,0.0,,,,,0.0,,,,,CID656063,CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2ccco2)c1=N
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+,0.0,0.0,,,,,,0.0,,,,,,,,,CID656049,Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCC3)CC2)cc1
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+,0.0,0.0,,,,0.0,,,,,,,,,0.0,,CID935019,CN(Cc1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1
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+0.0,,0.0,,,0.0,0.0,,,,,,,,,,0.0,CID646331,O=C(C1CCC1)N(CCc1ccccc1)Cc1nc(=O)c2ccccc2[nH]1
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+,0.0,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,,,,CID887801,Cc1ccc(C(=O)Nc2ccccc2C(N)=O)o1
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+,,0.0,,0.0,0.0,,,,,,,,,,,,CID3237763,CCN1CCCC1CNC(=O)c1cc2c(C)nc3ccccc3c2o1
+,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,,CID890649,O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
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+0.0,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,,,0.0,CID3000216,O=C(CSc1nnc(-c2ccco2)o1)NC1CCCCCC1
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+0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,0.0,,,0.0,,CID1309665,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
+,,,,,,,,,,,0.0,,,,,,CID5767069,COc1cccc(C2CC(C(F)(F)F)N3NC=C(C(=O)NCC4CCCO4)C3=N2)c1
+,,,,0.0,,,,,0.0,,,,,,0.0,0.0,CID1247043,O=C(Nc1ccon1)c1cc2c(s1)CCCC2
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+,,,,,0.0,,,,,,,,,,,,CID2884730,CC1C(C(=O)N(C=O)c2ccccc2)C2C=CC1C21CC1
+,,0.0,,0.0,,,,0.0,,,,,,,,,CID2963287,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
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+,,0.0,0.0,,,,,,,,,,,,,,CID2999980,O=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
+,,0.0,,,,,,,,,,0.0,,,,0.0,CID2555145,Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1
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+,,,,,,,,,,0.0,,,,,,,CID3403538,CSc1nc2c(c(=O)n1C)SC(C)C2
+,,,0.0,0.0,,,,,,,,,,,,,CID1823561,C#CCSc1nc(-c2cccs2)ccc1C#N
+,,,,,,,,,,,,,0.0,,,,CID1484363,CC(C)C(=O)NCc1cc(-c2ccc(Cl)cc2)no1
+,,,,,,,,,0.0,,,,,,,,CID3222852,CCC(C)NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1
+0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,,,,,,CID1252103,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1
+,,,,,,,,0.0,,,,,,,,,CID2216534,CC1(C)NC(=O)N(CCOCCOc2ccc3ccccc3c2Br)C1=O
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+0.0,0.0,,,0.0,,0.0,,0.0,0.0,0.0,,,,,,0.0,CID644902,CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1OC
+0.0,0.0,,,,,,,,,,,,,,,,CID5308832,c1cncc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
+,,,,,,,,,,,,,,0.0,,,CID3195264,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
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+,,,,,,,,,,,,,,0.0,,,CID3151498,CCC(C)n1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21
+,,,,0.0,,,,0.0,0.0,,0.0,0.0,,,,,CID2329148,COc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1
+,,,,,0.0,,,0.0,,,,,,,,,CID2161781,Cn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccncc1
+0.0,,,,,,,0.0,,,,,,,,,0.0,CID5307676,O=C(NC1CCCCCCC1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
+,,,,,,0.0,,0.0,,,,,,0.0,,0.0,CID644937,CCCC(=O)Nc1cccn(Cc2ccccc2Br)c1=O
+,,,,0.0,0.0,0.0,,,,,,,,,0.0,,CID887884,O=C(NC1CCCCC1)N1CCCc2ccccc21
+,0.0,,,0.0,,,,0.0,,,,,,,,,CID3237079,Cc1nc2ccccc2c2oc(C(=O)NCc3ccccn3)cc12
+,,,0.0,0.0,0.0,,,0.0,,0.0,,,,,,,CID3236893,CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1
+,,,,,,,,,,,,,,0.0,,,CID982175,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)c3ccccc3C(=O)O)CC2)cc1
+,,,0.0,,,,,0.0,,,,,,,,0.0,CID974977,CCN(CC)c1ccc(NC(=O)CSc2nc(=O)cc(C)[nH]2)cc1
+,,,,,0.0,,,0.0,,,,,,,,,CID2218711,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C
+,0.0,,,,,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,CID756722,COc1ccccc1CNc1ncnc2nc[nH]c12
+,,,,,,,,,,,,,,0.0,,,CID921219,CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCOCC1
+0.0,0.0,,,,0.0,0.0,0.0,0.0,,,,,,,,,CID665846,Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3C)n2)cc1
+,,,,,,,,,,,0.0,,,,,,CID3240760,Cc1n[nH]c(=O)c2cc3occc3n12
+,,,,,,,,,,,,,,0.0,,,CID722518,Cc1nn(CC(=O)O)c(C)c1[N+](=O)[O-]
+,0.0,0.0,,,,,,0.0,,,,,,,,,CID1826015,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCCC1
+,,,0.0,,,,,,0.0,,,0.0,,,0.0,,CID3236696,CC(C)CNC(=O)c1cc(-c2ccco2)on1
+,,,,,,,,0.0,,,,,,,,,CID3186636,COc1ccc(CNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
+,,,,,,,,0.0,,,,,,,,,CID2569635,COc1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)c(OC)c3)CC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1471702,CC(=O)c1cc(C#N)c(Oc2cc(C)cc(C)c2)nc1C
+,,,,,,,,,,,,,0.0,,,,CID4814222,CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C
+0.0,,0.0,0.0,0.0,,,,,,,,0.0,,,,0.0,CID650317,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)Nc1ccc(Cl)cc1
+,,,,,,,,,,,,,,0.0,,,CID805935,COc1ccccc1NC(=S)NCCN1CCOCC1
+,,,,,,,,,,,0.0,,,,,,CID3150575,CC(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
+,,,,,,0.0,0.0,,,,,,,,,,CID3245942,CCCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
+,,,,,,,,,,,,,,0.0,,,CID2554096,COc1ccccc1NC(=O)Nc1nc(C(C)(C)C)cs1
+,,,,,,,,,,0.0,,,,,0.0,0.0,CID870407,CCCn1c(NCc2cccs2)nc2ccccc21
+,,,,,,,0.0,,0.0,,,,,,0.0,,CID2729247,CC(C)C1(C)C(=O)N=C2c3ccccc3C(=O)N21
+0.0,,,,,,,,,,,0.0,,,,,0.0,CID423953,CCN(CC)CCOc1ccc(Br)cc1
+0.0,,0.0,,,,,,,,,,,,,0.0,,CID700602,CC(=O)Nc1ccc(C(=O)OCCC(C)C)cc1
+,,,,,,,,,,,0.0,,,,,,CID543159,CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
+,,,,,,,0.0,,,,,,,,,,CID5390081,CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O
+,,,,,,,,0.0,,,,,0.0,,,,CID2043296,CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3
+0.0,,,,,,,,,,,,0.0,,,,,CID5309489,CC(CCc1ccco1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1
+,,,,,,,,,,,,,0.0,,,,CID2957283,O=C(NCc1ccccc1Cl)C1CCCO1
+,,0.0,,0.0,,,,,,,0.0,,,,,0.0,CID3238420,CCC1CCCCN1CCCNC(=O)COc1cc(=O)n(C)c2ccccc12
+,0.0,,,,,,,,,,,0.0,,,,,CID251141,c1csc(-c2cnc3ccccc3n2)c1
+,,,0.0,,,,,,,,,,,,,,CID3245783,CCOC(=O)N1CCN(c2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)CC1
+0.0,,,,,,0.0,,0.0,,0.0,,,0.0,,0.0,0.0,CID1245914,O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
+0.0,,0.0,,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,,CID651915,CS(=O)(=O)N1CCc2cc(-c3csc(NCC4CCCO4)n3)ccc21
+,,,,,,,,,,0.0,,,,,0.0,,CID3236403,CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C
+,,,,,,,,,,,,,,0.0,,,CID890396,COC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
+,,,0.0,,,,,0.0,,,0.0,,,,,,CID2224382,COCCCn1c(CCC(=O)O)ccc1-c1cccs1
+,,,,,,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,CID1258311,CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(OC)cc1
+,,,,,0.0,,,,,,,,,,,,CID2883686,O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOc1ccccc1)CC3
+,,,,,,,,,,,0.0,,,,,,CID2451869,CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1
+,,,,0.0,,0.0,0.0,,,,,,,,,,CID586512,COC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1
+,,,,,,,,0.0,,,,,,,,,CID851155,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1OC
+,,0.0,,,,,,,0.0,,,0.0,,,,,CID5389903,NC1CCCCC1N/C=C1\C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
+,,,,0.0,,,,,0.0,0.0,,,,,0.0,0.0,CID1136958,COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1
+,,,,,0.0,,,,0.0,,,,,,,,CID2754632,CCCCNc1cc(=O)oc2ccccc12
+,,,,,,,,,,,,,0.0,,,,CID2211162,CC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
+,,,,,,,,,0.0,,,,,,0.0,,CID2162441,CCCCc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1
+,,,,0.0,,,,,,,,0.0,0.0,,0.0,,CID3244398,Cc1cc(N2CCN(c3ccccc3)CC2)n2nnnc2n1
+,0.0,,,,,0.0,0.0,0.0,,,,,,,,,CID1091859,Cn1c(=O)n(C)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc21
+,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,,0.0,,CID664905,O=C(CSc1ncnc2c1oc1ccccc12)NCc1ccco1
+,,,,,,,,,,,,,0.0,,,,CID1473978,c1ccc(-c2nnsc2Sc2ccccn2)cc1
+,,,,,,,,,0.0,,,,,,,,CID3450942,COc1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1
+0.0,,,,,0.0,,,,,,,,,,,,CID738326,O=S(=O)(NC1CC2CCC1C2)c1cccs1
+,,,,,,,,0.0,,,,,,,,,CID3184102,COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1
+,,,,,0.0,,,,,,0.0,,,,,,CID1249503,Cc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1
+,,,0.0,,,,,,,,0.0,,,0.0,,,CID883433,NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
+,,,,,,,,,,,,,,0.0,,,CID716719,Fc1ccc(-c2csc(=S)[nH]2)cc1
+,,,,,,,,,,,0.0,,,,,,CID3230006,COCCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12
+,,0.0,,,,,,,,,,,,,,,CID5389197,CN1C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)N(C)C1=O
+,,0.0,,,,,,,,0.0,,,,,0.0,0.0,CID2525358,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1
+,,,,,,,,,,,,,,0.0,,,CID2104088,Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)c2ccccc2)cc1
+,,,,,,,,,,,0.0,,,0.0,,,CID1295791,COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl
+,,,,,,,,,,,,0.0,,,,,CID1246103,O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1
+,,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,,0.0,,CID2293581,Cc1cc(=O)nc(SCC(=O)NCCOc2ccccc2)[nH]1
+,,,,,0.0,,,,,,,,,,,,CID5025909,CCC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
+,,,,,,,,,,,0.0,,,,,,CID2294260,CC(C)(C)C(=O)NC(=S)NCCc1ccccc1
+,,,,,,,,0.0,,,0.0,,,0.0,,,CID2369039,N#Cc1c2n(c(=O)[nH]c1=O)CCCCC2
+0.0,,0.0,,,,,0.0,,,,,,,,,,CID3235614,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)cc1OC
+,,,,,,,,,,,,,0.0,,,,CID1463759,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccccc2)n1
+,,,0.0,,,,0.0,,,,,,,,,,CID4454085,CCOC(=O)CC1C(=O)NCCN1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
+0.0,0.0,,,,,,,,,,,,,,0.0,0.0,CID4079522,COc1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
+,,,,,,,0.0,,,,,0.0,,,0.0,,CID659234,O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2
+0.0,,0.0,0.0,,0.0,,,0.0,0.0,,,,,,,,CID3242137,CCn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
+,,,,,,,,0.0,0.0,,,,,0.0,,,CID2550616,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2cccs2)CC1
+,,,,,,,,,,,0.0,,,,,,CID9549739,CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12
+0.0,0.0,0.0,,0.0,,0.0,,,,,,,,,0.0,,CID654558,CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C
+,,,,,,,,,,,,,0.0,,,,CID2428169,COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1
+,,,,,,,,,,,,,0.0,,,,CID770348,COc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1OC
+,0.0,0.0,0.0,0.0,,0.0,,0.0,,,,,,0.0,0.0,0.0,CID1299194,CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
+,,,,,,,,0.0,,,,,,,,,CID1129709,COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1OC
+,,0.0,,,0.0,0.0,,,,,,,,,,,CID826930,CC(C)(C)c1cc(C(=O)NCc2cccnc2)ccn1
+,,,,,,,,,0.0,,,,,,,,CID2853002,O=C(COc1ccccc1)NCC1CCCO1
+,,,,,,,,,0.0,,0.0,,,,,,CID748350,O=C(Nc1ccccn1)c1cc2ccccc2o1
+0.0,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,,,,CID767828,Cc1csc(NC(=O)CCn2c(=O)sc3ccccc32)n1
+,,,,,,,,0.0,0.0,,,,,,,,CID3724446,CCOC(=O)C1CCCc2c1[nH]c1c(C(N)=O)cccc21
+0.0,0.0,0.0,,,,0.0,,,,,,,,,0.0,0.0,CID2997909,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccncc1
+,,,,,,,,,,0.0,,,,,,,CID3144240,CCOc1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1
+,,,,0.0,,,,,,,,,,,,,CID854795,Cc1cc(C)n2nc(CCc3nc4nc(C)cc(C)n4n3)nc2n1
+,,,,,,,,0.0,0.0,0.0,,,,,,,CID752303,NC(=O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1
+0.0,,,,,0.0,,,,,,,,,,0.0,,CID3236918,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)cc1OC
+,0.0,,0.0,,,0.0,0.0,,,,,,,,0.0,,CID1246096,COC(=O)c1c(NC(=O)C2CCC2)sc(C(=O)N(C)C)c1C
+,,,,,,0.0,,0.0,,,,,,,0.0,,CID2983812,O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1C=CS(=O)(=O)C1
+,,,,,,,,,,0.0,,,,,,,CID613210,COc1ccc(NC2CC(=O)NC2=O)cc1
+,0.0,,,0.0,,,,,0.0,,,0.0,,,,,CID901224,COc1ccccc1Nc1nc(N)nc(CSc2ncccn2)n1
+,,,,0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,0.0,CID763193,COc1ccc(CNC(=O)CSc2nnc(C)s2)cc1
+,,,,,,,0.0,,,,0.0,,,,,,CID290219,Cc1oc2ncnc(N)c2c1C
+,,,,,,,,,,,0.0,,,,,,CID3192791,COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
+,,,,,,,,0.0,,0.0,,,,,0.0,0.0,CID2296002,COC(=O)Cc1ccc2c3ccccc3n(C)c2c1
+,,,,,0.0,,,,,,,,0.0,0.0,,,CID2594293,O=C(CNC(=O)c1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
+,,,,0.0,,0.0,,,,,,0.0,,,,,CID1151669,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1
+,,,,0.0,,0.0,,0.0,,0.0,,,0.0,,,,CID664385,Cc1cccc2cc(COC(=O)c3ccccn3)c(=O)[nH]c12
+,,,,,0.0,,,,,,,,,,,,CID2200666,COc1cc2c3c(c1)-c1c(sn(-c4cc(OC)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O
+,0.0,,,,,,,0.0,0.0,,,,,,,,CID665801,CC(C)OC(=O)CSc1nc2ncccc2[nH]1
+0.0,,,,,,,,0.0,,0.0,,,,,0.0,,CID3239561,O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1
+,,,,,,,,,,,,,0.0,,,,CID2939274,CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1
+,0.0,,,,,0.0,,,,,0.0,,,,,,CID647378,O=C(CSc1nnc2ncccn12)N1CCCCCC1
+,,,,,,,,,0.0,,0.0,,,,,,CID646162,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2CCc2ccccc2)CC1
+,,,,,0.0,,0.0,,,,0.0,0.0,,,,,CID3236224,O=C(C1CC1)N1CCc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
+0.0,,0.0,,,,0.0,,,0.0,,,,,,,0.0,CID2480836,CC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O
+,,,,,,,,,,,,,,0.0,,,CID2136908,COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccc(F)cc3)c2cc1OC
+0.0,,,,,,,,0.0,,,0.0,,,,0.0,,CID3238274,CCN(CC)C(=O)c1cc(-c2ccc(Br)cc2)on1
+,,,,,,,,,,,,,,0.0,,,CID6512362,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3coc4cc(C)ccc34)C2=O)cc1OC
+,,,,0.0,,,,0.0,,,,,,,,,CID3242719,CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
+,,0.0,,0.0,,,0.0,,0.0,,,0.0,,,,,CID666747,COc1ccc(NC(=O)CSC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
+,,,,,0.0,,,,,,0.0,,,,,0.0,CID644959,COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C
+,,,,,,,,,,,0.0,,,,,,CID5152125,O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1
+,,,,,,,0.0,,,,,,,,,,CID437117,CCN(CC)CCC(=O)Nc1cc(OC)cc2cccnc12
+0.0,,,,,,0.0,,,,,,,,,,,CID665374,Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1
+,0.0,,0.0,,,,,,,,,,,,,,CID762583,O=C(O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1
+,,,,,,,,,,,,,,0.0,,,CID1484425,CNC(=O)c1c(Br)cnn1-c1ccc(C)cc1
+,,,,,0.0,,,,,,,,,,,,CID664311,CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
+,,0.0,,,,0.0,,,,,,,,,,,CID660911,COc1ccccc1N1CCN(C(=O)c2ccoc2C)CC1
+,,,,,,,,,,,,,0.0,,,,CID16189250,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
+,,,,,,,,,,0.0,,,0.0,,,,CID2208379,COc1ccc(NC(=O)Nc2cc(C)ccc2OC(F)F)c(OC)c1
+,,,,,,,,,,,,,0.0,0.0,,,CID774862,Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
+,,,,,,,,0.0,,,,,,,,,CID3158305,CCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
+,,,,,,,,,0.0,0.0,,,,,,,CID3220719,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2Cc2ccco2)cc1
+0.0,,0.0,,,,,,0.0,,,0.0,0.0,,,,,CID2089356,CCCC1(CCC)NC(=O)N(CC(=O)Nc2cccc(OC)c2)C1=O
+,0.0,,,0.0,,,,,,,0.0,,,,,0.0,CID1825598,COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)[nH]c2c1
+,,,,,,,,,,,,,0.0,0.0,,,CID740223,COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
+,0.0,0.0,,,,0.0,,,,,0.0,,,0.0,,,CID659078,COC(=O)c1c(N)nc(C)n1-c1ccc(OC)cc1
+,,,,,,,,,,,,0.0,,,,,CID1818173,C=CCSc1nc2nc(C)cc(C)n2n1
+,,,,,,,,,,,,,,0.0,,,CID698272,O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1
+,,0.0,,,,,,0.0,,0.0,,,,,0.0,,CID1893221,COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12
+,,,,0.0,,,,,,0.0,,,,,0.0,,CID648605,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1
+,,,,,,,,,,,,,0.0,,,,CID824493,O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCOCC1
+,,,,,,,,,,,0.0,,,,,,CID349503,CNC(=O)N1CCN(C(=O)NC)CC1
+,,,,,,,,,,,,,0.0,0.0,,,CID1292651,CCS(=O)(=O)Nc1ccc(Cc2ccc(NS(=O)(=O)CC)cc2)cc1
+,,,,,,,,,0.0,0.0,,,,,,,CID3235993,O=c1nc(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3ccccc3F)[nH]nc1-2
+,,0.0,,,,0.0,,,,,,,,,,,CID666346,COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n1C
+,,,,0.0,,,,,,,,,,,,,CID655198,CCC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
+0.0,,,,,,0.0,,,,,,,,0.0,0.0,0.0,CID1250844,Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21
+0.0,,,,0.0,,,,,,,,,,,,,CID3239213,CC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1
+,,,,,0.0,,,,,,,,,,,,CID2954698,CCC(C)c1ccc(NC(=S)NCc2cccs2)cc1
+,0.0,,,,,,,,0.0,,,,,,0.0,0.0,CID5310495,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
+,,,,,0.0,,,,,,,,,,,,CID2891898,O=C(C1=C(O)C(=O)N(c2nncs2)C1c1ccc(F)cc1)c1cccs1
+0.0,,,,,,,,,,0.0,,,,,0.0,,CID648474,COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
+0.0,,0.0,,,,0.0,0.0,,,,,,,,,,CID935408,COc1nc2c(C)cccc2cc1-c1noc(-c2ccco2)n1
+,0.0,0.0,,,,,0.0,,0.0,,,,,,,0.0,CID660678,CCC1CCCCN1C(=O)Nc1cccc(NC(=O)N2CCCCC2CC)c1
+,,,,,,,,,,,0.0,,,,,,CID1816006,CC(C)N(C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1)C(C)C
+,,,,,,,,0.0,0.0,,,,,,,,CID3239815,COC(=O)c1cc(=O)nc2sc(-c3cccs3)nn12
+,,,,,,,,,,,,,0.0,0.0,,,CID1151462,COc1ccc(-c2cc(-c3nnc(-c4ccncc4)o3)c3ccccc3n2)cc1
+,,,,,0.0,,,,,,,,0.0,,,,CID286532,COc1ccc(C(=O)c2no[n+]([O-])c2C(=O)c2ccc(OC)cc2)cc1
+0.0,,,,0.0,,,0.0,,,0.0,,,,,0.0,,CID848453,N#Cc1ccc2ccn(CC(=O)NCc3ccccc3)c2c1
+,,0.0,,,,0.0,,0.0,,0.0,,,,,,,CID734569,O=C(Oc1ccccc1)c1cc2ccccc2o1
+,,,,,0.0,,,,,,,,,,,,CID5508807,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
+,,,,,,,,,,,,,,0.0,,,CID3222464,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1
+,,,,,,0.0,,,,,,,,,,0.0,CID658845,COC(=O)C1C(=O)NCC1c1ccccc1
+,0.0,,0.0,,,,0.0,,,,,,,,,,CID654245,CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,,,0.0,,,,,,,CID4694780,CN(C)C(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
+,,,,0.0,,,,,,0.0,,,,,,,CID3238263,O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1
+,,,,,0.0,,,,,,,,,,,,CID5337527,CCN(CC)c1ccc(/C=N\NC(N)=O)cc1
+,0.0,,,,,,,,,,,,,,0.0,,CID4350501,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCOCC1
+,,,,,,,,,,0.0,,,,,,,CID848519,COC(=O)C(OC(=O)c1ccc(OC)cc1)C(=O)OC
+,,,,,,,,,,,,,,,0.0,,CID404291,CC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
+,,,,,,,,,,,,,0.0,,,,CID738498,C=CCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1
+,,0.0,0.0,,,,,,,,,,,,,0.0,CID665811,Cc1cc(N2CCN(C3CCCC3)CC2)n2ncc(-c3ccccc3)c2n1
+,0.0,,,0.0,,,0.0,,,,,,,0.0,,,CID2999004,CCn1cc(C(=O)NC2CCCCC2C)c(=O)c2ccc(C)nc21
+,,,,,,,0.0,,,,,,,,,,CID5983,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
+0.0,,,,,,0.0,,,,,,,,,0.0,,CID649721,Cc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
+,,0.0,,,0.0,,0.0,0.0,,,,,,,,,CID647178,CCn1c2ccccc2c2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)ccc21
+,,0.0,,0.0,,0.0,,0.0,0.0,0.0,,,,,,0.0,CID2972574,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2
+0.0,0.0,0.0,,,,0.0,,,,,,0.0,,,,,CID666884,CCn1c(=O)cc(NC2=NCC(C)CN2c2cccc(Cl)c2)n(C)c1=O
+,,,,,,,,,,,,,,0.0,,,CID1667614,O=C(COC(=O)c1ccccc1Br)Nc1ccccc1F
+,0.0,,,0.0,,,,,,,,,,,,,CID3244755,CSc1nncc(-c2ccc(F)c(F)c2)n1
+0.0,0.0,0.0,,0.0,,,,,,,,,,,,,CID4232580,CCN(CC)C1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1
+,,,,,,,,,,,,0.0,,,,,CID3245800,CSc1ccc(-c2cc(=O)c3ccccc3o2)cc1
+,,,,,,,,,,,,,,0.0,,,CID1933074,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1OC
+,0.0,,0.0,,,,0.0,,,,,,,,,,CID3243734,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCc1ccccc1
+,,,,,0.0,,,,,,0.0,,,,,,CID2883587,CCc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1
+,,,0.0,,,,,,0.0,,,,,,0.0,,CID2963709,CCC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
+,,,,,,,,,,,,,0.0,,,,CID7314381,CCOC(=O)C1ON=C(c2c(OC)cc(OC)cc2OC)C1C(=O)OCC
+,,,0.0,,0.0,,,,0.0,,,,,,,,CID651198,Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1
+,,,0.0,,0.0,,,,,,,0.0,,,0.0,,CID2057396,CCCCCOC(=O)Nc1nnc(CCC)s1
+,,,0.0,,0.0,0.0,0.0,0.0,,,,,,,0.0,0.0,CID3151063,CCOCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
+,0.0,,,,0.0,,,0.0,,,,0.0,,,,,CID2093698,CC1CCC2(CC1)NC(=O)N(Cc1nc(-c3ccccc3)no1)C2=O
+,,0.0,,,,,,,0.0,0.0,,0.0,,,,,CID2899706,CCOC(=O)C(C(=O)Nc1ccccn1)C1CCCCC1
+,,,0.0,,,,,,,0.0,,,,,0.0,,CID2216242,CN(CCCC(=O)NCc1ccco1)S(=O)(=O)c1ccccc1
+,,0.0,,,,,,,,,,,,,,,CID2566824,Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccc2c(c1)OCO2
+,,,,,,,,,,,0.0,,0.0,,,,CID1811191,CSc1ccc(Cl)c(C(=O)NCCOc2ccccc2)c1
+,,,,0.0,,,,,,,,,,,,,CID3245669,Cc1onc(-c2ccccc2)c1C(=O)NC(CC(=O)O)c1ccc(OC(C)C)cc1
+,,0.0,,,,,0.0,,,,,,,,,0.0,CID2323143,Cc1c(NC2=Nc3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C
+,0.0,,,,,,,,0.0,,,,,,0.0,,CID3243241,CC(C)CCNC(=O)CCS(=O)(=O)c1cccc2nonc12
+,,,,,,,,,,,0.0,,,,,,CID1372146,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1
+0.0,,0.0,,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,,,CID656220,O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1cccs1
+,0.0,,,,,0.0,,,,,,,,,,0.0,CID650707,Clc1cccc(-c2nc(-c3ccccn3)no2)c1
+,,,,,0.0,,,,,,,,,,,,CID2262519,C=CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC
+,,0.0,,,,0.0,0.0,,0.0,,,0.0,,,,0.0,CID3242877,Cc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C
+,,,,,0.0,,,,,,,,,,,,CID584792,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)cc1
+,,,,,,,,,,0.0,,,0.0,,,,CID3229365,COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC(C)C)c2ccc(C)o2)c1
+,,,,,0.0,,,,,,,,,,,,CID902501,CCCn1nnc2ccccc2c1=O
+,,,,,,,,,,,,,0.0,,,,CID6915676,COc1ccccc1CNC(=O)C(NC(=O)c1ccccc1C)C(C)C
+,0.0,,,,,0.0,,,,,,,,,,,CID5308520,CC(C)Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1
+,,,,,,,,,,,,,,,0.0,0.0,CID1083022,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
+,,,,,0.0,,,,,,0.0,,,,,,CID840468,COc1cccc(C(=O)N/N=C(/c2ccccc2)c2ccccn2)c1
+0.0,0.0,0.0,,0.0,,,,,,,,,,,,,CID3244915,CCn1c(=O)cc(SCC(=O)NCc2ccccn2)c2ccccc21
+,,,,,,,,,,0.0,,,,,,,CID2767891,C=CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
+,,,,,0.0,,,,,,,,0.0,,,,CID11957171,CCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
+0.0,,,,,,,,0.0,,,0.0,,,,0.0,0.0,CID654178,N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)o1
+,,,,,,,,,,,0.0,,0.0,,,,CID2292877,O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1
+,,0.0,0.0,,0.0,,,0.0,,,,,,,0.0,,CID663933,CCN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
+,0.0,,0.0,,,,,,,,,0.0,0.0,,,,CID663266,Nc1nnnn1/N=C/c1ccccn1
+0.0,0.0,,,0.0,,,0.0,,,,0.0,0.0,,0.0,0.0,0.0,CID653597,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1
+0.0,0.0,,0.0,,,,0.0,,,,,0.0,,,,,CID651348,COc1nc(OC)nc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1
+0.0,0.0,,,,0.0,,,,,,,,,,,0.0,CID3243397,COc1ccc(Cl)cc1C(=O)Nn1cnc2ccccc2c1=O
+,,,,,0.0,,,,,,,,,,,,CID740907,Cc1ccnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1
+,,,,,,,,,,,,,0.0,,,,CID1322799,CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1F
+,,,,,,,,,,,,,0.0,0.0,,,CID1154162,COC(=O)c1cn(C(=O)c2ccc(C)cc2)c2ccccc12
+,,,,0.0,,,,,,,0.0,0.0,,,,,CID674994,O=S(=O)(c1cccs1)N1CCC(Cc2ccccc2)CC1
+,,,,,,,,,,,,0.0,,,,,CID1246418,CC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C
+,,,,,,,,,,,,,0.0,,,,CID1265987,O=C(O)COc1ccccc1/C=N/NC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
+,,,,,,,,,,0.0,,,,,,,CID972496,CC(=O)Nc1ccc(-c2csc(NCc3ccco3)n2)cc1
+,0.0,,0.0,,,,,,,,,0.0,0.0,,,,CID657641,CC(C)CCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C
+,,,0.0,,,,,,0.0,,,,,0.0,0.0,,CID652869,N#CC1=C(N)C2=C(N3CCCCC3)CCCC2C1(C#N)C#N
+0.0,,,,0.0,,0.0,,,,,,,,,0.0,,CID3238859,COc1ccc(-n2nnc3c(SCC(=O)c4ccccc4)ncnc32)cc1
+,,0.0,0.0,0.0,,,0.0,,,,,,,,0.0,,CID1462928,COc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1OC
+,,,,,,,,0.0,,0.0,,,0.0,,,,CID974221,Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCCC1
+0.0,,,,,,,,,,,,,,,,,CID1221918,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCCO2
+,0.0,,,,,,,,,,,0.0,,,0.0,,CID2904929,COC(=O)c1c(C(=O)OC)c2n(c1C)CCC2
+,,,,0.0,,,,,,,,,,,0.0,,CID4122240,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
+,,,,,0.0,,,,0.0,,,,,,,,CID4032484,CCSc1nnc(-c2cccnc2)n1Cc1ccco1
+0.0,,,0.0,,,0.0,,0.0,,,0.0,,,,,,CID645017,Cc1ccc2oc(-c3ccc(NC(=O)c4cccnc4)cc3)nc2c1
+,,,,,,0.0,,,,,,,,,,,CID5309480,COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
+,,,,,,,,,,,,,0.0,,,,CID988415,Cc1ccc(SCCC(=O)Nc2ccccc2Br)cc1
+,,,,,,,,,0.0,0.0,,,,0.0,,,CID1247789,CSc1ccccc1NC(=O)c1cc(C)on1
+,,,,,,,,,,,0.0,,,,,,CID721931,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-c2ccccc2)cc1
+,,,,,0.0,,,,,,,,,,,,CID5735968,CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
+0.0,,,,,,,,,0.0,,,,,,,,CID3239313,CCOC(=O)C1CCCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)C1
+,,,,,,,0.0,,,,,,,,0.0,,CID3157314,Cc1cccc2c1N(CC(=O)OC(C)C)C(=O)C2=O
+0.0,,,0.0,,,0.0,,,,,,,,,,,CID3242531,O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
+,,,,,,,,,,,,,,0.0,,,CID1472014,O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)cc1
+,,0.0,,,,,,,,,,,,,,,CID3239363,COc1ccc(C(=O)NC(C)c2nc3ccccc3[nH]2)cc1OC
+,,0.0,,,,,,,,,,0.0,,,,,CID3237793,COC(=O)c1[nH]nc2c1C(=O)N(Cc1ccccc1)C2=O
+,,,,,,,,,,,,,,0.0,,,CID310146,Cc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
+,,,,,,0.0,,,,,,,,,,,CID658980,NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCCC3
+,,,,,,,,,,,,,,0.0,,,CID2963114,O=C(Cc1c(F)cccc1Cl)Nc1ncc([N+](=O)[O-])s1
+,,,,,,,,,,,,,0.0,,,,CID3588811,CCCOc1ccc(N2C(=O)CC(S/C(=N/CC)Nc3cccc(F)c3)C2=O)cc1
+,,,,,,,,,,,,,,0.0,,,CID976703,CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1
+,0.0,,,1.0,,,0.0,,,,,,,,,,CID5739595,CC1CCN(/C(S)=C2\C=CC=CC2=O)CC1
+,,,,,0.0,,,0.0,,,,0.0,,,0.0,,CID3238573,O=C(c1c(O)oc2ccccc2c1=O)C1CCC1
+0.0,,0.0,0.0,0.0,,0.0,,0.0,,0.0,,0.0,0.0,,,,CID2565061,c1ccc(-c2cnc(CSc3ncnc4sccc34)o2)cc1
+0.0,,0.0,,0.0,,,,,,,,0.0,,,0.0,,CID3236186,CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc2c(c1)OCCO2
+,,,,,,,,,,,,,,0.0,,,CID72825,Nc1cc(=O)nc(N2CCN(c3ccccc3)CC2)[nH]1
+,,,0.0,,,0.0,,0.0,,,,,,,,0.0,CID662211,COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C
+,,,,,0.0,,,,,,,,0.0,,,,CID851435,Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1
+,,,,,,,,,,,,,0.0,,,,CID1252204,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
+,,,,0.0,,,,,,,,,,,0.0,,CID3463218,CCN(CC)C1CC(=O)N(c2cccc(C)c2)C1=O
+,,,,,,,,,,,,,,0.0,,,CID5997242,Cc1nc(NNC=C2C=CC(=O)C=C2)c2cnn(-c3ccccc3)c2n1
+,,,,,,,,,,,,,,,0.0,,CID2997998,O=C(OCC(=O)N1CCOCC1)c1ccccc1SCC(=O)N1CCCC1
+,,,,,,,,,,,,,0.0,,,,CID2550657,CSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
+,0.0,,0.0,,0.0,,,,,,,,,,0.0,0.0,CID646718,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2C)cc1
+,,,,0.0,0.0,,0.0,0.0,,0.0,,0.0,,,0.0,,CID3243088,CCOC(=O)CSc1nc(NCc2ccco2)c2ccccc2n1
+,,0.0,,,,,,,,0.0,,,,,,,CID666108,COc1ccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)cc1
+,0.0,0.0,,0.0,,,,,,,,0.0,,,,,CID4347383,Cc1ccc2cc(CCNC(=O)C3CCCC3)c(=O)[nH]c2c1
+,,,,,,,,,,,,,0.0,,,,CID2869367,COCCNC(=O)COc1ccccc1Cl
+,,,,,,,,0.0,0.0,0.0,,,,,,,CID1866326,COCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
+0.0,0.0,,0.0,,,,,0.0,,0.0,,,,,,,CID970473,CCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1
+,,,,,,,,,,,,,,,0.0,0.0,CID1139897,COc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)c(OC)cc1Cl
+0.0,0.0,0.0,0.0,,0.0,,0.0,,,,0.0,0.0,0.0,0.0,,0.0,CID665614,CN1CCN(C(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1
+,,,0.0,,,,,,0.0,,,,,,0.0,,CID973198,O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCCO2
+,,,,,0.0,,,,,,,,,,,,CID5348860,Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)NC2=S)c1
+,,,,,,,,,,,,,,0.0,,,CID3424502,CCCSc1nc(=O)c(C(c2ccc(OC)c(O)c2)c2c(O)n(C)c(SCCC)nc2=O)c(O)n1C
+,,0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,,,0.0,CID2049499,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID2180657,CCCCCCNc1cc(C)oc(=O)c1C(C)=O
+,,,,,,,,,0.0,,0.0,,,,,,CID9551144,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3cc(C)ccn3)ccc21
+,,0.0,,0.0,,,,0.0,,,,0.0,,,,,CID3240807,COc1ccc(C2C(C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
+,0.0,0.0,,,,0.0,,,0.0,,,,,,,,CID860103,COc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1
+,0.0,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,CID684394,CC1(C)CC(=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C1
+,,0.0,0.0,,,,,0.0,,,,,,,,,CID5085924,Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
+,,,,,,,,0.0,,,0.0,,,,,,CID692802,Cc1cc(O)cc(O)c1C(=O)Cc1cnn(-c2ccccc2)c1
+,,0.0,,,,0.0,0.0,,0.0,0.0,0.0,,,,0.0,0.0,CID600610,COC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1
+,,,,,0.0,,,,,,,,,,,,CID1335038,COc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1
+,0.0,,,,,,,0.0,,,0.0,,,,,0.0,CID1387385,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1
+,,,,,0.0,,,,,,,,,,,,CID1872862,CCCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2
+0.0,,,,,,,0.0,,,,,,,0.0,0.0,0.0,CID2418919,COc1ccccc1NCCC(=O)OCC(=O)Nc1ccc(Cl)cn1
+,0.0,,0.0,,,,,,0.0,,,,,0.0,,,CID5383,CNC(=O)N(C)c1nnc(C(C)(C)C)s1
+,0.0,0.0,,0.0,,,,0.0,,,,0.0,,,0.0,0.0,CID2348667,CCOC(=O)c1sc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)nc1C
+,,,,,,,,,0.0,,,,,,0.0,,CID644393,Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1
+,,,,,,,,,,0.0,,0.0,,,,,CID4105570,COc1ccc(C2CCCN2C(=O)Nc2ccc(F)cc2)cc1OC
+,,,,,0.0,,,,,,,,,,,,CID667802,Cc1cc(C)n(C(=O)COc2cccc3ccccc23)n1
+,,0.0,,,,,0.0,,,,,,,,,0.0,CID6411263,Cc1ccc(NC(=O)/C(CN(C)C)=N/O)cc1
+,,,,,,,,,,,,,,1.0,,,CID2314691,COC(=O)c1nc(NC(=O)c2ccccc2Cl)n[nH]1
+,,,0.0,,,,,,,,,,,,,,CID663083,CN(C)C(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1
+,,,,,,,,,,0.0,,,,,,0.0,CID334134,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)O
+,0.0,,,,,,0.0,,,,,,,,,,CID2868934,CN1C(=O)CC2(CC(=O)N(Cc3ccccc3)C2)C1=O
+,,,,,,,0.0,,,,,,,,0.0,,CID655994,O=C(CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)NCc1ccco1
+,,,,,,,,,0.0,,,,,0.0,,,CID1295573,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
+,,,0.0,,,,,,,,,0.0,,,0.0,,CID933872,CCCc1nc(N)c(C#N)c(-c2cccnc2)c1CC
+,,,,,0.0,,,,,,,,,,,,CID3298085,O=C(NCc1ccccc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
+0.0,,,0.0,0.0,0.0,,,,,0.0,,,,,,,CID2998868,Cc1c(Cl)cccc1-n1ccnc1SCC(=O)O
+,,,,,,,,,0.0,0.0,,0.0,,,0.0,,CID658584,Cc1cc(OCC(=O)O)c2ccccc2n1
+,0.0,0.0,,0.0,,,,,,,,,,,,,CID2964212,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)c1
+,0.0,,0.0,,0.0,,0.0,0.0,,0.0,0.0,,,,0.0,0.0,CID651960,CCCNC(=O)CSc1nnc(-c2ccco2)n1C
+,,,,,,,,,,,0.0,0.0,,,,,CID3239756,c1nc(NCC2CCCO2)c2[nH]cnc2n1
+,,,0.0,,,,,,,,,,,,,,CID1903614,CCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1
+,,0.0,0.0,,,,0.0,,0.0,,,,,,,,CID2086379,O=C(CSc1nc2ccccc2[nH]1)NC(=O)NCc1ccco1
+,,,,,,,,,,0.0,0.0,,,,,,CID3177765,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)n1
+,,,,,,,0.0,,,,,0.0,,,,0.0,CID3235814,O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1
+,,,,,,,,,,,,0.0,,,,0.0,CID3237375,CC(=O)NCC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCC2)CCCCC1
+,,,,,,0.0,,,0.0,,,,,,,,CID663481,COC(=O)C(CCSC)NC(=O)NCc1cccs1
+,,,,,,,,0.0,0.0,,0.0,,,,,,CID3214003,COc1cccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)c1
+,,,,,,,,,,,,,,0.0,,,CID979142,O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1cccs1
+,,,,,0.0,,,,,,,,,,,,CID695144,COc1cccc(NC(=O)c2sc(-c3ccccc3)nc2C)c1
+,,,,,0.0,,,,,,,,,,,,CID5079713,Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)c1
+,,0.0,,,,,,,,,0.0,,,,,0.0,CID3241114,CCn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O
+,,,,,,,,,,,0.0,,,,,,CID2726011,Cc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1
+,0.0,,0.0,,,,,,,,,,,,0.0,0.0,CID930620,O=C(Oc1ccc(Cl)cc1N1C(=O)CCC1=O)c1ccco1
+0.0,,,,,,,0.0,,0.0,,,0.0,,,0.0,0.0,CID748331,CCOC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
+,,,,,,0.0,,0.0,,,,,,,,0.0,CID973362,O=C(O)c1ccc(CNC(=O)c2ccc(Br)o2)cc1
+,,,,0.0,,,,,,0.0,,,,,,,CID649091,O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)NCc1ccco1
+,,,,,,,,0.0,,0.0,,,,0.0,,,CID1315425,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1
+0.0,,,,0.0,,,,,,,,,,,,,CID2158903,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1
+,,,,,,,,,,0.0,0.0,,,,,,CID1396983,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
+,,,,,,,,,,,0.0,,,,,,CID729857,COC(=O)NNC(=O)c1cccc(C)c1
+,,,,,,,,,,,,,,0.0,,,CID1034592,O=C(CSc1nnc(-c2cccnc2)n1CCN1CCCCC1)Nc1cccc(Cl)c1
+0.0,,0.0,,,0.0,,,,,,,0.0,,,,0.0,CID660382,O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
+,,,,,,,,,,,,,0.0,,,,CID2325840,COc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC
+,0.0,,,,,,0.0,,0.0,,,,,,0.0,0.0,CID3243230,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1
+,0.0,,0.0,,,,,,,,0.0,,,,,,CID893961,Cc1cc(C)nc(N(C#N)CC(=O)c2ccccc2)n1
+0.0,,,0.0,,0.0,,,,,,,0.0,0.0,,0.0,,CID2434303,O=C(COC(=O)C1CCC1)NCc1ccccc1Cl
+,,,,,,,,,0.0,,,,,,,,CID3216657,Cc1ccccc1C(C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1
+0.0,0.0,,0.0,,,0.0,,,,,0.0,0.0,,,,,CID2173787,Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1
+,,,,,0.0,,,,,,,,,,,,CID2274265,COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCc2ccco2)cc1OC
+,,,0.0,0.0,,,,0.0,,,,,,,,,CID2215369,Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
+,,,,,,,0.0,,0.0,,,,,,0.0,,CID3236298,O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCC1CCCO1
+0.0,,,,,,,,,,0.0,,,,,0.0,,CID2837920,CCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1
+,,,,,,,,,,0.0,,,,,,,CID3218374,O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)c1ccco1
+,,,,,0.0,,,,,,,,,,,,CID804705,Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
+,,,0.0,,,,,0.0,,0.0,,0.0,,,,,CID1262031,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1
+,,0.0,,,,,,,,,,,,,,,CID252056,O=C1c2cccc3cccc(c23)C(=O)N1c1nccs1
+,,,0.0,0.0,,,,,,,,,,,,,CID3237115,Cc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1
+,,,,,0.0,,,0.0,0.0,,,,,,,,CID3224446,Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1
+,0.0,0.0,,,,,,,,,,,,,,,CID685069,CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N
+,,0.0,,0.0,,,,,,,,0.0,,,,,CID3245189,O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCc2ccccc21
+0.0,,,,,,0.0,,,,,,,,0.0,,,CID661143,Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C
+,,0.0,,,,,,,,0.0,,,0.0,,,0.0,CID651808,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCc2ccccc21
+0.0,,,,,,,,,,0.0,0.0,,0.0,0.0,0.0,0.0,CID1262164,CCc1c(C)[nH]c(SCC(=O)Nc2ccc(Br)cc2)nc1=O
+0.0,,0.0,,,,0.0,,,,,,,,,,,CID887287,O=C(NCc1ccc(Cl)c(Cl)c1)c1cccnc1
+,0.0,,,,,,,0.0,,,,,,,0.0,,CID2084051,O=S(=O)(Nc1ncnc2c1oc1ccccc12)c1ccc(Cl)s1
+,,,,,,,,0.0,,,,,,,,,CID3235951,COc1ccc(C2CC(=O)Nc3ccccc3S2(=O)=O)cc1OC
+,0.0,,,,0.0,,,0.0,,,,,,,,,CID2597119,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1
+,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,,0.0,CID667409,Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1
+,,,,,,,,,0.0,0.0,0.0,,,,,,CID1124438,COc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1
+,,,0.0,,,,,,,,,,,,,,CID1090694,COc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
+,,,,,,,,,,,0.0,,0.0,,,,CID2393775,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C#N)c1C#N
+,,,,,,,,,0.0,,0.0,,,,,,CID3226716,O=C(NCCCN1CCCC1=O)NC1CCCCC1
+,,,,,,,,,,0.0,0.0,,,,,,CID3190142,O=C(NC1CCCC1)C(c1ccncc1)N(CC1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1
+,,,,,,,,,,,0.0,,,0.0,,,CID680959,Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1
+,,,0.0,,0.0,,,,,,,,,,0.0,,CID2249574,CC(C)=C(NC(=O)c1ccccc1)C(=O)N1CCOCC1
+,,,,,,,,,,,0.0,,,,,,CID1472387,COc1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2793007,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccs2)c1
+,,,,,0.0,,,,,,0.0,,,,,,CID1282601,Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OC(C)C)sc2n1
+,,,,,,,,,,,,0.0,,,,,CID3114297,C/C(CC(O)c1ccc2ccccc2n1)=N\O
+,,,,,,,,0.0,0.0,,,,,,,,CID3240754,CCOc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OC
+,,,,,,,,,,,0.0,,,,,,CID2283053,COc1cc(C)ccc1OCCOCCOc1ccccc1Br
+,,,,,0.0,,,0.0,0.0,,,,,0.0,,,CID898673,CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1
+0.0,,,,,,,,,,,,,,,,0.0,CID2997674,Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
+,,,0.0,,,,,,,,,,,,,,CID5771294,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1
+,,,,,,,,,,,,,,0.0,,,CID1487222,COc1cnc(-c2ccccn2)nc1Sc1ccccc1
+,,,0.0,,,,,,,,,,,0.0,0.0,,CID3239854,COC(=O)NC1CSCC1OC(=O)CN1C(=O)c2ccccc2C1=O
+,,,,,,,,,,,,,,0.0,,,CID2143150,Cc1occc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
+,0.0,,,,,0.0,,,,,,,,,,,CID654536,C#CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1F
+,,,,,,,,,,,,,,0.0,,,CID786796,Cc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1
+,,0.0,,0.0,,,,,,,,,,,,,CID3242179,COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
+,,,,,,,,,,,,,0.0,,,,CID3905799,Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(CC4CCCO4)c3C)nc2n1
+,,,,,,,,,,,0.0,,,,,0.0,CID2997759,O=C(NCc1ccco1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
+,,,,,,,,,,0.0,,,,,,,CID3237026,O=C(NCc1cccs1)c1cccnc1C(=O)O
+,,,,,,,,,0.0,,,0.0,,,,,CID2963986,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)c1
+,,,,,,,,,,,,,,0.0,,,CID6870349,O=C(/C=C\c1ccccc1)/C=C1\Nc2ccccc2OC1=O
+,,,0.0,,,,,0.0,,,,0.0,0.0,0.0,,,CID651016,COc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
+0.0,,,0.0,,0.0,0.0,,,,,,,,,,,CID2869103,CCOc1ccc(N2C(=O)CC(S/C(=N/C)Nc3cccc(F)c3)C2=O)cc1
+,0.0,,,,,,,,,,,0.0,,,0.0,,CID3436588,C=CCSc1nnc(Cc2c(C)[nH]c3ccccc23)o1
+,,,,,,,,,,,,,,,0.0,,CID867748,Cc1cc(Nc2ccccc2)n(-c2ccccc2)n1
+,,,,,,,,,,,,0.0,,,,,CID935626,CSc1nc(NCC(C)C)nc(N2CCOCC2)n1
+,,,,,,,,0.0,0.0,,,,,,,,CID1892627,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)c1C
+,,,,,,,,,,,,,0.0,0.0,,,CID891050,S=C(NCc1ccccc1)N1CCCCC1
+0.0,,,,,,0.0,,0.0,,,0.0,,,0.0,0.0,,CID665081,Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21
+,0.0,,,,,,,,,,,,,,,,CID3512,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
+,,,,,,,,,,,,,0.0,,,,CID2534425,CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1F
+,,,,,,,,,0.0,,0.0,,,,,,CID6113963,COC1=CC(=CNNc2nc3ccccc3o2)C=C(OC)C1=O
+,,,,,,,,,,,,,,0.0,,,CID2346338,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c1
+,,0.0,0.0,,,0.0,,,,,,,,,,,CID755542,CCn1c(-c2ccc(N)cc2)nc2ccccc21
+0.0,,,0.0,,,0.0,,,,,,,,,,0.0,CID663118,O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1
+,,,,,,,,,,,,,0.0,0.0,,,CID2475602,O=C(Cc1csc(-c2ccccc2)n1)NCc1cccs1
+0.0,,,,0.0,,0.0,,,,0.0,,,,,,0.0,CID3239343,CC(CCc1ccccc1)NC(=O)C1CCCN(C(=O)c2cc3sccc3n2C)C1
+,,,0.0,,0.0,,,,,,,0.0,,,0.0,,CID654314,Cn1c(Sc2nc3ccccc3n2C)nc2ccccc21
+,,,0.0,,,,,,,,,,,,,,CID2259761,CCOc1ccc(N(CC(=O)NCC(C)C)S(C)(=O)=O)cc1
+,,,0.0,,,,,,,0.0,,,,,,0.0,CID2925433,COc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1
+,,,,,0.0,,,,,,,,0.0,0.0,,,CID1485388,Cc1ccc(-c2nc3ccsc3c(=O)o2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2223138,CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1
+,,,0.0,,,,,,,,,,,,,,CID1204171,Nc1ccc2c(c1)ncn2CCCn1cnc2cc(N)ccc21
+,,,,,,,,,,,,,,0.0,,,CID2905904,CC(=O)OC(C)C(=O)NS(=O)(=O)c1ccc(C)cc1
+,,,,,,,,,,,0.0,,,,0.0,,CID885967,COCC(=O)Nc1cccc(Br)c1
+0.0,,0.0,0.0,,,0.0,0.0,,,,,0.0,,,,0.0,CID570879,O=C(CSc1nnc(-c2ccco2)o1)NCC(=O)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID733831,CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O
+,,,,,,,,,,,,,,0.0,,,CID2235547,CCOc1ccccc1-c1n[nH]c(=S)o1
+,,,,,,,,,,,,,,0.0,,,CID788876,CCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
+,0.0,,,,,,,,,,,,,,,,CID651949,Cc1cnc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cn1
+,,,,,,,,,,0.0,,,,,,,CID4587433,Cc1ccc2nc(SC(C)C(=O)NCc3ccco3)[nH]c2c1
+0.0,,,0.0,,,0.0,,0.0,,0.0,,0.0,,,0.0,0.0,CID2207694,CCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
+,,0.0,,,,,,,,,,,,,,,CID3242849,COc1ccc2c(c1OC)C(=O)N(C(C)C(=O)O)C2=O
+0.0,,,0.0,,,0.0,,,,,,,,,,,CID653431,Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
+,,0.0,,,0.0,,,,,,,,,,,,CID2997723,CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C
+0.0,,,,,,0.0,,0.0,,,,,,,,,CID1227033,COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccco1
+,,,,0.0,,0.0,,,0.0,,,,,,,,CID752652,CCn1c(N)c(C(=O)NC2CCCCC2)sc1=S
+,,,,,,,0.0,,0.0,,,,,,,,CID5310849,COc1ccc(C2C/C(=C3\C(=O)C=C(C)OC3=O)NCCS2)c(OC)c1
+0.0,,,,0.0,0.0,0.0,0.0,,,,0.0,,,,,0.0,CID645291,CC(=O)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1
+,,,0.0,,,,,,,,,,,,,0.0,CID554208,Nc1nnc(-c2ccc(F)cc2)s1
+0.0,0.0,,,0.0,,,,,,,,,,,,0.0,CID654163,CCOc1ccccc1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
+,,,,,,,0.0,,0.0,,,,,,,0.0,CID3242218,O=C(CSCCc1ccccn1)Nc1cccnc1
+,,,,,,,,,,,,,0.0,0.0,,,CID1245977,O=C(NC1=NCCS1)c1ccc(Cl)s1
+0.0,,0.0,,,,,,,,,,,,,0.0,,CID646829,COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O
+,,,,,,,0.0,0.0,,,0.0,0.0,,0.0,,,CID2055782,Cc1oc(C(=O)O)cc1COc1ccc2c(C)cc(=O)oc2c1
+,,,,,0.0,,,,,,,,,,,,CID2271209,CN1C(=O)C(=Cc2ccc(OCc3cccc(C(=O)O)c3)cc2)C(=O)N(C)C1=O
+,,,,,0.0,,,,,,,,,,,,CID3136917,CCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccncc2)C1
+,0.0,,0.0,0.0,,0.0,,,,,,,,0.0,0.0,,CID646739,COc1ccc(S(=O)(=O)n2c(CCN3CCOCC3)nc3ccccc32)cc1
+0.0,0.0,,0.0,0.0,0.0,0.0,,,,0.0,,,,,,0.0,CID2160264,Cc1ccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)C3)cc1
+,,,,,,,,,,0.0,,,,,,0.0,CID3239302,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1
+,,,,,,,,,,,,,0.0,,,,CID2390644,Cc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1
+,,,,,,,,,,,,,0.0,0.0,,,CID2823137,N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
+,,,,0.0,,,,,,,,0.0,,,,,CID2341868,Cc1nc2cc(CO)ccc2s1
+,,,,,,,0.0,,,,,,,,,,CID866835,O=C(CCc1nc(-c2ccccc2F)no1)NCc1ccco1
+,,,0.0,,,,,0.0,,,,,,,,,CID662110,COc1ccc(NC(=O)Cn2c(C)cc(=O)c3cccc(OC)c32)cc1
+,,0.0,,,,,0.0,,,,,,,,,0.0,CID3237241,O=C(NCC(=O)N1CCC(N2CCCCC2)CC1)C1CCCCC1
+0.0,,,,,,,,,,,,,,,,,CID5307102,Cc1cc(Nc2ccc(Br)c(C)c2)n2nc(C)nc2n1
+,,,,,0.0,,0.0,,,,,,0.0,,,,CID5771419,COc1cc(OC)cc(C(=O)NC2=CC(=O)/C(=C3/Nc4ccccc4O3)C=C2)c1
+,,,,,,,,,,0.0,0.0,,0.0,,,,CID2233874,O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCCC1
+,,0.0,0.0,0.0,,,,,,0.0,,,,,,,CID664620,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1
+,0.0,,,,,0.0,,,,,,,,,0.0,,CID665213,Cc1cc2nc(NC3=NCN(CCCN4CCOCC4)CN3)nc(C)c2cc1C
+,,,,,,,,,,,,,0.0,,,,CID2758514,CN(C)c1ccc(NC(N)=S)cc1
+,0.0,,,,,,,,,,,,,,,,CID3244556,N#CCSc1nc2ccccc2c(=O)n1CCC(=O)NC1CCCCC1
+,,,0.0,,,,,,,,,1.0,,,0.0,,CID3240952,COc1ccc2c(c1)CCc1c(C(=O)NCc3ccco3)noc1-2
+,,,,0.0,,,,,0.0,0.0,0.0,,0.0,,,,CID644453,COc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1
+,,,,,0.0,,,,,,,,,,,,CID2256599,O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccccc1F
+0.0,,,,,0.0,0.0,0.0,,,,,,,,0.0,,CID5307351,CCc1c(C)sc(NC(=O)c2cc(C)no2)c1C#N
+,,,,,,0.0,,,,0.0,,0.0,0.0,,,,CID711747,O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCc2ccccc21
+,,,,0.0,,0.0,,,,,,,,,,,CID653727,Cc1ccc(C(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc1
+,,,,,,,0.0,,,,0.0,,,,,,CID646252,CC(C)c1nc(C#N)c(NCCCn2ccnc2)o1
+0.0,,,0.0,,0.0,0.0,,0.0,0.0,,,0.0,,,,,CID2080422,O=C(Nc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1)c1ccco1
+,,,,,0.0,,,,,,,,,,,,CID3958112,O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccc(F)cc1
+0.0,,0.0,,,,,,,,,,,,,,,CID5307964,CCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1
+,,,,,0.0,,,,,,,,,,,,CID2879756,O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O
+0.0,,0.0,,,,,,,,,,,,,,0.0,CID649438,COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1
+,,,,,0.0,,,,,,,,0.0,,,,CID2056178,c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12
+,,,,,0.0,,,,,,,,,,,,CID1263369,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)NC2CCCCC2)cc1
+,,,,,,,,,,,,,0.0,,,,CID1932984,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccs2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2219535,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
+,,,,,,,,,,,,,,0.0,,,CID2827255,CC1(C)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1Br
+,,,,,,,,,,,,,,0.0,,,CID1603741,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCCO
+,,0.0,,0.0,,0.0,,,,,,0.0,0.0,,,,CID2187895,Cc1ccccc1NC(=O)CSCCO
+,,,,,1.0,,,,,,,,,,,,CID5718138,O=C1/C(=N/Nc2ccccn2)C=Cc2ccccc21
+,,,,,,,,,0.0,,,,,0.0,,,CID987000,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
+0.0,,,,,,,,0.0,,,0.0,,,,0.0,0.0,CID1043849,COc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1
+,,,,,,,,,,,,,,0.0,,,CID2837730,COc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
+,,0.0,,,,,0.0,,,,,,,,,,CID2130281,CCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
+,,,0.0,,,,,,,,,,,,,,CID3238160,CCS(=O)(=O)N1CCCC(C(=O)NCCCOC)C1
+,0.0,,0.0,,,0.0,,,,,0.0,,,0.0,0.0,,CID665564,CC1CCc2nc(N)c(C#N)c(-c3cccn3C)c2C1
+,,,0.0,,0.0,,,,,,,,,,,,CID5771367,Cc1ccc(C2C=C(c3ccc4c(c3)OCO4)N=C3N=CNN32)cc1
+,,,,,,,,0.0,,0.0,,,,0.0,,,CID1251735,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(Br)cc2)n1
+,,,,,,,,0.0,,,,0.0,,,,,CID5389704,COc1ccccc1N1C(=O)NC(=O)/C(=C\NCc2ccc3c(c2)OCO3)C1=O
+,,,,,,,,,,,,,,0.0,,,CID2107101,COc1ccc(C(=O)CSc2nnc3ccccn23)cc1OC
+,,,,,,0.0,,,,0.0,0.0,0.0,,,,,CID2235222,COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccco2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2180452,CCOc1ccc(N2C(=O)/C(=C/c3ccco3)N(C)C2=S)cc1
+,,,,,,0.0,0.0,,,,,,,,,,CID2999918,COC(=O)C1=C(C)C(c2cccs2)NC(=O)N1C
+,,0.0,0.0,,,,,,,,,,,,,,CID697841,CCOC(=O)c1nnn(-c2nonc2NC(C)=O)c1C
+0.0,0.0,,,,,,,,,,,,,,,,CID663594,COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
+0.0,0.0,,,,,0.0,,0.0,,,,,,,0.0,,CID648677,CNC(=O)CSc1nnc(-c2cc3c(C)nn(-c4ccccc4)c3s2)n1C
+,,,,,,,,,,,,,,0.0,,,CID1713819,CCOC(=O)NC(=O)/C(C#N)=C\c1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID986582,CCc1ccc2oc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2c1
+0.0,0.0,0.0,0.0,,,,,,,0.0,,,,,0.0,,CID654107,COc1ccccc1-c1ccc(NC2CCCCC2)nn1
+0.0,,,0.0,0.0,,,,0.0,0.0,,,,,,,0.0,CID2968088,O=C1NC(c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1
+,,,,,,,,,,,,,,0.0,,,CID2576875,COc1cc2c(cc1OC)CN(C(=O)c1cc(=O)c3ccccc3o1)CC2
+,,0.0,,,,,,,,,,,,,,,CID5308848,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3)c(C)o2)c1
+,,,,,,,,,,,,,0.0,,,,CID555795,COc1cc(Cl)nn(-c2ccccc2)c1=O
+,,,,,,,,,,,,,0.0,,,,CID880443,CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=S
+,,,,,0.0,,,,,,,,,,,,CID1908304,CC(=O)Oc1ccc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1
+,,,,,0.0,,,,,,,,,,,,CID2866458,O=[N+]([O-])c1ccc(Cl)cc1NCCOc1cccc2ccccc12
+,,,,,,,,,,,,,0.0,,,,CID2570923,Cc1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
+,,,,,,,,0.0,,,0.0,,,0.0,,,CID2205831,O=C(Nc1ccccn1)C(=O)N1CCCCC1
+,,,,,,,,0.0,,,,,,,,,CID722398,CCOC(=O)c1sc2ncn(/N=C/c3cccnc3)c(=O)c2c1C
+,,,,,,,,,,,0.0,,,,,,CID1022757,Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1C
+,,,,0.0,,,,0.0,,,,0.0,,,,0.0,CID644533,CC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)C(C#N)=C(N)O1
+,0.0,0.0,,,0.0,,,,0.0,,0.0,0.0,,,,,CID2049979,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
+0.0,,,0.0,,,,,,0.0,,,,,,,0.0,CID2789983,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1C1CCCCC1
+,,,,,,,,,,,,,,0.0,,,CID4328462,COc1coc(C(O)CN)cc1=O
+,,,,,,0.0,0.0,,,,,,,,,0.0,CID649758,COc1cccc(CSc2nnc(-c3ccccc3F)o2)c1
+,,0.0,,0.0,,,,,,,,,,,,,CID2998637,COc1ccc(OCc2nnc(SC3CCOC3=O)n2-c2ccccc2)cc1
+,,,,,,,,,,,,,,0.0,,,CID5115193,N#Cc1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1
+,,0.0,,,,,0.0,,,,,,,,,,CID5309985,COC(=O)C1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1
+,,,,,,,,,,,,,0.0,0.0,,,CID1482554,CNc1ncc(C(=O)c2ccc(Br)cc2)s1
+,,,,0.0,0.0,,,,0.0,0.0,,,,,0.0,,CID2999358,COc1ccc(-n2cnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
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+,,,,,,,,,,,,,0.0,,,,CID2223235,Cc1c(C(=O)Oc2cccc3cccnc23)oc2ccccc12
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+,0.0,0.0,0.0,,,0.0,,,,,,,,,,0.0,CID651876,COc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)cc(OC)c1
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+,,,0.0,,,0.0,,,,,,,,,,,CID5337893,CSc1nc(-c2ccccc2)nc2[nH]ccc(=O)c12
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+,,,,,,,,,,,,0.0,,,,,CID3242204,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc(F)cc2)CC1
+,,,0.0,,,,0.0,,,,,,,,,,CID5734427,COc1ccc(C2C(C(C)=O)=C(C)N=C3N=CNN32)cc1OC
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+,,,0.0,,,0.0,0.0,,,,,,,,,,CID657991,CCCCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
+,,,,0.0,,,,,,,0.0,0.0,,,,,CID665407,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC3(O)CCCCC3C2)cc1
+,,,,,,,,0.0,,,,,,,0.0,,CID5307516,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
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+,0.0,,,,,,,,,,,,,,,,CID5447470,CCOc1ccccc1N1C(SCC(N)=O)=NNC1=C1C=CC(=O)C=C1
+,,,,,,,,,,,,,,0.0,,,CID1481298,CCn1c(-c2nn(-c3ccccc3)ccc2=O)n[nH]c1=S
+0.0,0.0,,,,,0.0,,,,,,,,,,,CID219762,Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
+,,,,,,,0.0,,0.0,,,,,,,,CID3240461,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
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+,,,,,,,,,,0.0,,,,,,,CID5310314,CC(C)Cc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1
+,,,,,0.0,,,,,,,,,,,,CID749758,CCc1ccccc1NC(=O)c1cc2cc(OC)ccc2oc1=O
+,,,,,,,,0.0,,,,,,,,,CID2361235,Cc1sc2ncnc(Sc3nnc4sc5ccccc5n34)c2c1C
+,,,,,,,,,,0.0,,,,,,,CID2358337,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCC1
+,,,,,,,,,,0.0,,,,,,,CID879096,COc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)cc1
+,,0.0,,,,0.0,,,,,0.0,0.0,0.0,,,,CID657443,Cc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1
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+,,,,,,,,,,,,,,,0.0,,CID2957235,CCCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
+,,,,,,0.0,,,,,,0.0,,,,,CID3324771,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(OC)c(OC)c1
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+,,,,,,0.0,0.0,0.0,0.0,,,,,,,0.0,CID664706,Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccco2)c1C
+,0.0,,,,0.0,,,0.0,,,0.0,,,,0.0,,CID1239155,Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)c1
+,,,,,,,,0.0,0.0,,0.0,,,0.0,,,CID934914,COc1cc(NC(=O)c2ccco2)ccc1NC(=O)C(C)C
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+,0.0,0.0,,,0.0,,0.0,,,,,,,,,,CID2802924,O=C1C2CCC(C(O)C2)N1Cc1ccccc1
+,0.0,0.0,0.0,,,0.0,,,0.0,,,0.0,,,0.0,0.0,CID741168,COc1ccc(Cl)cc1NC(=O)c1c(-c2ccccc2)noc1C
+,,,0.0,,,,,,,,,,,,0.0,0.0,CID848419,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccncc3)no2)cc1
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+,0.0,,0.0,,,,,,,,,,,,,,CID5389445,c1ccc2c(c1)NC1=c3ccccc3=NC(c3ccncc3)N12
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+,,0.0,,0.0,,,0.0,,,,,,,,,,CID2928223,CC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
+,,,,0.0,,,,,,,,,,,,,CID3238218,COc1cc2c(cc1OC)C(C(=O)NCC1COc3ccccc3O1)C(c1cccnc1)N(C)C2=O
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+0.0,0.0,,,,,,,,,,,,,,0.0,,CID5308151,COc1ccc(Cl)cc1Nc1cc(C)nc2nc(C)nn12
+,,,,,,,0.0,,,,,,,,,,CID5310275,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1
+,,,,,,,,,,,0.0,,,,,,CID743792,Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1
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+,,,,,0.0,,,,,,,,,,,,CID2766182,Cc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1
+,0.0,0.0,,,,,,,,,,0.0,,,,,CID598097,c1ccc2ncc(-n3cnnn3)cc2c1
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+,,,,,,,,,,,,0.0,,,0.0,,CID2948439,CC1CC(C)CN(Cc2nc(N)nc(Nc3ccc4ccccc4c3)n2)C1
+,,0.0,0.0,,,,,,,,0.0,,0.0,,,,CID698020,COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCC2)cc1
+0.0,,0.0,,,,0.0,,,,,,0.0,,,,,CID1263310,O=C(Nc1ccccn1)c1cc(-n2cnnc2)ccc1Cl
+,,,,,,0.0,,,,,,,,,,,CID2999991,Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1
+,,0.0,,,,,,,,,,,,,,,CID663618,COC(=O)c1ccccc1N1C(=O)C2ON=C(c3ccc(F)cc3)C2C1=O
+,,0.0,0.0,,,0.0,,,0.0,,,,,,,0.0,CID2998247,Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1C
+,,,,,,,,,,,,,,0.0,,,CID975007,N#CCn1cnc2sc(-c3ccccc3)cc2c1=O
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+,,,,,,,,,,,,,,0.0,,,CID4536395,Cc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1
+,,,,,,,,,0.0,0.0,,,,,,,CID1518388,CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccc3c(c2)OCO3)cc1
+,,,,,,,,0.0,,,,,,,,,CID3239384,O=C(CC(NCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1
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+,,,,,,,,,,,,,0.0,0.0,,,CID1478796,Cn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S
+,,,,,,,,,,,,,,0.0,,,CID4269491,Cc1ccc(C)n1-c1nccc(-c2ccco2)n1
+,,,,,,,,,,,,,0.0,,,,CID12005092,CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1
+,,0.0,,0.0,,0.0,,0.0,0.0,,,,,,,,CID3235942,COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1
+,,,,,0.0,,0.0,,,,,0.0,,,,,CID666146,NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1
+,,,,,,,,,,,0.0,,,,,,CID681933,Cc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)o1
+,,,,,,,,,,,0.0,,,,,,CID997166,Cc1c(C(=O)NCc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1
+,0.0,,,0.0,0.0,,,,,,,,,,0.0,0.0,CID646971,CCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1
+,,,,,,,,,,,0.0,,,,,,CID7311935,CCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
+,,,,,,,,,,,,0.0,,,,,CID660916,O=c1nc(CN2CCCCC2)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2
+,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,,CID993392,CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1
+,,,,0.0,,,,,0.0,,,0.0,,,,,CID3238100,CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1
+,,,,,0.0,,,,,,,,,,,,CID2849785,C/C(=N\OCC(=O)N/N=C/c1ccccc1)c1cccs1
+,,,,,,,,0.0,,,,,,,,,CID2962720,CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1
+,,,,,,,,,,,,,0.0,,,,CID1486621,Cc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(OC(=O)N(C)C)c(C)c2)cc1
+,,,,,0.0,,,,,,,,0.0,,,,CID1473408,COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2
+0.0,,,,,,,,,,,,0.0,,,,,CID648158,COc1ccccc1OCC(=O)Nc1ccccn1
+,,,,,,0.0,0.0,,,0.0,,,,,,,CID2957275,CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1
+0.0,0.0,0.0,,0.0,,,0.0,,0.0,,,0.0,,,,0.0,CID3243695,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN(C)C)ccc2N2CCCCC2)cc1
+0.0,,0.0,,0.0,,,,0.0,0.0,0.0,,,0.0,0.0,,,CID654438,Cc1sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c2c1C
+0.0,,0.0,0.0,,,,,,,,,,,0.0,,,CID648908,Cc1ccc2nc(C3CCN(CC(=O)N4CCCCCC4)CC3)[nH]c2c1
+,,,,0.0,,,,,,,,0.0,,,,0.0,CID2133613,CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
+,,,,,,,,,,,,,0.0,,,,CID2089148,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCc2ccccc2)c1
+,,,,,,0.0,0.0,0.0,,,,,,,,,CID2999284,O=C(CCc1nc(=O)c2ccccc2[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID2146791,CC(C)(CSc1ncccn1)NS(=O)(=O)c1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID876084,CCCC(=O)Nc1ccc(Br)cn1
+,,,,,,,,,,,,,0.0,,,,CID2892195,NC1=NS(=O)(=O)NC1c1ccc(Br)cc1
+,,,,,,,,,,,,,,0.0,,,CID5903902,COc1ccc(N2C(=O)NC(=O)/C(=C/C=C/Nc3ccccc3)C2=O)cc1
+,,,,,,,,,,,,0.0,,,,,CID2533120,CCC(=O)Nc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
+,,,,,0.0,,,,,,,,,,,,CID810737,CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)[nH]n2c1=O
+,,,0.0,,,,,,0.0,,,,,,,,CID3238772,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCOCC2)C1
+,,,,,,,,,0.0,,,,,,,,CID800487,O=Cc1c(Sc2ccccn2)nc2ccccn2c1=O
+0.0,,,,,,0.0,,,0.0,,,0.0,,,,,CID2131481,C=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1
+,,,,,,,,,,,,,,0.0,,,CID3652908,CCS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
+,,0.0,,,,,0.0,,,,,0.0,,,,,CID5307476,Cc1cccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1
+,,,,,,,,,,0.0,,0.0,,,,,CID5892262,COc1ccc(N2CCN(C(=O)CSC3=NN/C(=C4\C=c5ccccc5=CC4=O)N3C)CC2)cc1
+,0.0,,,,,,,,0.0,,0.0,,,,,,CID877188,CNc1nc(C)nc(-n2nc(C)cc2C)n1
+,,,,,0.0,,,,,,,,,,,,CID9551656,COc1ccc(C2C(C(=O)C(C)(C)C)N3N=Cc4ccccc4C3C23N=C(c2ccccc2)OC3=O)cc1
+,,,,,0.0,,,,,,,,,,,,CID319496,CCC(C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1
+,,,,,,,,,,0.0,,,,,,,CID1451400,CCN(CC)C(=O)CSc1nnc(C2CCCCC2)o1
+,,,,,,,,,,,,,,0.0,,,CID2991499,O=C(CN1CCCCC1)N1N=C(c2cccs2)CC1c1cccs1
+0.0,,,,,,,,,,0.0,,0.0,,,,,CID5308927,COC(=O)C1=C(C)N=C2N=C(c3ccccc3)NN2C1c1ccc(C)o1
+,0.0,,,,,,,,0.0,,,0.0,,,,,CID2354969,Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1
+,0.0,0.0,,,,,,,,0.0,,,,,0.0,,CID654405,COc1ccccc1N1C(=O)c2ccccc2NC1c1ccncc1
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+,0.0,,,0.0,,,0.0,,,,,0.0,,,,,CID3239230,O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCc1ccc2c(c1)OCO2
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+0.0,0.0,,,,,,,,0.0,,,,,,,0.0,CID3244653,COc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
+,0.0,,,,,,0.0,,,,,,,,,,CID2918555,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccs1)c1ccco1
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+0.0,,,,,,,,0.0,0.0,0.0,,0.0,,,,,CID934582,O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1
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+,,0.0,,,,,,,,,,,0.0,,0.0,,CID3239328,Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1
+,,,,,,0.0,,,,,0.0,0.0,,,,0.0,CID2233047,Cc1cccc(OCC(=O)Nc2cc(C)ccc2O)c1
+,,,,,,,,0.0,,,,,,,,,CID3664943,COC(=O)c1scc(C)c1N/N=C(\C)c1cc(F)c(Cl)cc1F
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+,,,,,,0.0,0.0,,,0.0,,,,,,,CID703829,O=c1c2ccccc2nc2n1-n1cnnc1-c1ccccc1-2
+0.0,,,,0.0,0.0,,,,,,0.0,,,,,0.0,CID628205,CCCn1c(C(O)c2ccc(OCC)cc2)nc2ccccc21
+,,,,,,,,,,,,,,0.0,,,CID2093562,CCc1ccc(NC(=S)NCc2ccccc2)cc1
+,,,,,,,,,,,,,,0.0,,,CID4280965,COc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2
+,,0.0,,,0.0,,,,,,,,,,,,CID5389372,COC1=CC=C/C(=C2\N=C(N3CCCCC3C)c3ccccc3N2)C1=O
+,0.0,,0.0,,,0.0,0.0,,,,,,,,,,CID658472,C/N=c1\sc2ccccc2n1CC(O)COCc1ccco1
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+,,,,,,,,,,,,,,0.0,,,CID3312307,CCCCCCCC[n+]1cccc(C(=O)N2c3c([nH]c(NC(=O)C(C)C)nc3=O)NCC2C)c1
+0.0,0.0,,,,,0.0,,,,,,,,,0.0,,CID667366,CCNC(=O)NCCc1c[nH]c2ccc(Cl)cc12
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+,,,,,,,,,,,0.0,,,,,,CID1049927,Cc1ccc([N+](=O)[O-])cc1/N=C(/c1cccc(Br)c1)N1CCOCC1
+,0.0,,,,,,,,,,,0.0,,,,,CID2998736,Cc1csc(NC(=O)C2CCCO2)n1
+,,,,,0.0,,,,,,,,,,,,CID2331133,CC(=O)Oc1ccc(-c2cccc(C(=O)NC(C)(C)C)c2)cc1
+,,0.0,,,,,,,0.0,,0.0,,,,,,CID650880,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1
+,0.0,0.0,0.0,,,,,,,,,,,,,0.0,CID1043362,c1ccc(CNc2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)cc1
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+,,,,,,,,,,,,,,0.0,,,CID2354347,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)c(OC)c2)cc1
+,,,,,,,,,,,,,,0.0,,,CID6537826,O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\Nn1cnnc1
+,,,,0.0,,,,,,,,,,,,,CID655188,O=C1CSC2(CCCCC2)N1CCO
+,,,,0.0,,0.0,0.0,,,0.0,,,0.0,,0.0,,CID2033526,COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
+,,,,,,,,0.0,,,,,,,,,CID943273,CCOc1ccc2nc(NC(=S)NCc3ccccc3)sc2c1
+,,,,,,0.0,,,,,,0.0,,,,,CID646783,Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID2274741,O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc(F)cc1
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+,,0.0,,,,,,,,,,,,,,,CID95775,Cc1cc(=O)oc(C)c1C(=O)O
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+,1.0,,,,,,,,,,,0.0,,,,,CID212794,COc1ccccc1N1CCN(c2ncnc3nc[nH]c23)CC1
+,,,,,,,,0.0,0.0,0.0,,,,,,,CID1306809,O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
+,,,,,,,,1.0,,,,,,,,,CID6155590,Cc1ccc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1
+,0.0,,0.0,,,,,0.0,,,,,,,,0.0,CID936859,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1
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+,,,,,,,,,0.0,0.0,,,,,,,CID1151537,Cc1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1
+,,,,,,,,,,,,,0.0,0.0,,,CID2859056,CC1=NN(C(=O)COc2ccccc2)C(O)(c2ccccc2)C1
+,0.0,,,,,,,,,,,,,,,,CID646108,CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)CC)n2)cc1
+,,0.0,,,,0.0,,,,,0.0,,,,,,CID2360896,Cc1nn(CCO)c(C)c1Oc1ccccc1O
+,,,,,,,,,,,,,0.0,,,,CID2085064,CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
+,,0.0,0.0,,0.0,,,,,,,,,,,,CID5307409,Cc1nc2ccccc2c2oc(C(=O)NCCCN3CCC(C)CC3)cc12
+0.0,,,,,,0.0,,,,0.0,,,,,,0.0,CID833525,CCC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1
+,,,,,,,,,,,,,,0.0,,,CID4877709,COc1ccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)cc1
+,,,,,,,,0.0,,0.0,,,,,,,CID852113,Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1C
+,,,,,0.0,,,,,,,,,,,,CID857246,O=C(O)C1CCN(C(=O)NC2CCCCC2)CC1
+,0.0,,,,,,0.0,,,,,,,,,,CID3244578,CCn1cc(C(=O)Nn2cnnc2)c(=O)c2ccc(C)nc21
+,0.0,,,,0.0,,,,,,,0.0,,,0.0,0.0,CID2998021,c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2
+,,,,,,,,,0.0,,,,,,,,CID2407275,C=CCn1c(C)cc(C(=O)CSc2n[nH]c(N)n2)c1C
+,,,,,,,,,,,,,,0.0,,,CID895866,COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
+,0.0,,,,0.0,,0.0,,,0.0,,,,,,,CID2997889,CC(C)(C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
+,0.0,0.0,,,0.0,0.0,,,,,,,,,,,CID699149,Cc1ccc2c(nc3s/c(=C\c4cccs4)c(=O)n32)c1C
+,,,,0.0,,0.0,,,,,0.0,,,,,,CID3239742,O=C(CN1CCOc2ccccc21)NCc1cccs1
+,,,,,0.0,0.0,,0.0,,,,,0.0,,0.0,0.0,CID650259,O=C(O)CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
+,0.0,,,,,0.0,0.0,,,0.0,,0.0,,,,0.0,CID655090,CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
+,0.0,,,,,0.0,,0.0,0.0,,,,,,,,CID2998499,CC1=C(C)C(=O)NC(Nc2nc(C)c3cc(C)cc(C)c3n2)N1
+,,,,,,,,0.0,0.0,,,,,,,,CID1862698,COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1
+,,,,,0.0,,,,,,0.0,,,,,,CID706402,COc1ccc(S(=O)(=O)N=C2C=C(C)C(=O)C(C)=C2)cc1
+,,,,0.0,0.0,,,,,0.0,,,,,0.0,,CID661807,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccn1
+,,,,,,,,,,,,,0.0,,,,CID1148531,CCOC(=O)c1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1
+,,,0.0,0.0,,0.0,,,,,,,0.0,,0.0,,CID647079,CC/N=C1\SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC
+,0.0,,,,,,,,,,,,,,,,CID5309838,CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1
+,0.0,,,0.0,,,,,,,,,,0.0,,,CID712012,CSc1ccc(-c2nnn(Cc3ccccn3)n2)cc1
+,,,,,,,,,0.0,,,,,,,,CID3000086,O=C(O)Cn1c(-c2cscn2)nc2ccccc21
+,,,,,,,,,0.0,,,,,,,,CID3244693,CCOC(=O)c1c(C)c(C(=O)NC(C)COC)c(C)n1CC
+,,,,,,,,,,,,,0.0,,,,CID1001855,O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl
+,,,,,0.0,,,,,,,,,,,,CID980156,Cc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c(C)c1
+,,,,,,0.0,0.0,,0.0,,,0.0,,,,,CID649925,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O
+,,,,,0.0,,,,,,,,,,,,CID11957268,CCc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1
+,,,,,,,,,,,0.0,,,0.0,,,CID2453962,c1ccc(-n2nnnc2NCCCN2CCOCC2)cc1
+0.0,0.0,0.0,,,,0.0,0.0,,0.0,,,,0.0,,,,CID892243,Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1
+,,,,,,,,,,0.0,,,0.0,,,,CID5307808,CCCN1CCN(C(=O)Cn2ncc3ccccc32)CC1
+,,,,0.0,,,0.0,0.0,,,,,0.0,,0.0,,CID842020,CCn1ccc(C(=O)Oc2ccc(C(C)C)cc2)n1
+,,,0.0,0.0,,,0.0,,,,0.0,,,,,,CID2620816,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1NCc1ccco1
+,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,,0.0,0.0,CID1114736,COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1
+,,,,,,,,0.0,,,,,,,,,CID5014184,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1
+,,,,,,,,,,,,,,,,0.0,CID2946668,O=C1C2ON(c3ccc(Br)cc3)C(c3cccnc3)C2C(=O)N1C1CCCCC1
+,0.0,,,,,,,0.0,,,,,,,,,CID3309622,CCc1ccc(N(CC)c2ncnc3nc[nH]c23)cc1
+,,,,,,,,0.0,0.0,,0.0,,,,,,CID1483390,O=C(O)CSCC(=O)Nc1ccc(C(=O)O)cc1
+,,,,,0.0,,,0.0,,,0.0,,,,,,CID1947139,O=C(CCc1nc(-c2ccccc2)no1)NCCc1ccccc1
+0.0,0.0,0.0,,,0.0,,,0.0,,,,,,,,,CID709310,CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1
+,,,,,,,,,0.0,,,,,,,0.0,CID646213,CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1
+,,0.0,0.0,0.0,,,0.0,0.0,,,0.0,,,,,,CID664893,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)(C)C)cc2c1
+,,,,,,,,,,0.0,,0.0,,,,,CID2966579,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1OC
+,,0.0,0.0,,0.0,,,,0.0,,0.0,0.0,,,,0.0,CID644693,COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC
+0.0,,,,,,,,,,,,,,,0.0,,CID661024,Cc1cc(C)n(CCOC(=O)C2C(C=C(Cl)Cl)C2(C)C)n1
+,,,,0.0,,,,,,,,,0.0,,,,CID2021530,c1ccc(N2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
+0.0,,,,,,,,0.0,,0.0,0.0,,,0.0,0.0,,CID1246021,COC(=O)Nc1nn(Cc2ccccc2F)cc1Br
+,,,,,,,,,0.0,0.0,,,,,,,CID2948751,O=C1OCCC1Sc1nnnn1-c1ccccc1
+,,,,,,,,0.0,,0.0,,,,,,,CID2904011,O=C(Nc1ccccc1)c1ccc(-c2ccc(Br)cc2)o1
+,0.0,,,0.0,,,,,,,,,,,,,CID1956322,COC(=O)/C=C1\NCCSC1=O
+,0.0,,,,,0.0,0.0,,,,,0.0,,,,,CID665156,O=C(O)c1cc(-c2ccccn2)n[nH]1
+,0.0,,,0.0,0.0,,,,0.0,,,,,,,,CID3239768,CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccccn1
+,,,,,,,,,,,,,0.0,,,,CID1354089,COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC)c(OC)c2)CC1
+0.0,,0.0,,0.0,,0.0,,,,,,,,,,0.0,CID2872659,COc1ccc(C(O)c2coc3ccc(O)c(CN(C)C)c23)cc1
+,,,,,,,,,,,,,0.0,,,,CID3399965,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)Cc1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID4212315,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C
+,0.0,,,,,,,,,,0.0,,0.0,,,,CID3244538,COCCn1c(=O)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O
+,,,,,,,,,,0.0,,,,,,,CID2114820,Cc1cnc(NC(=O)Cc2c[nH]c3ccccc23)s1
+,,,,,,,,,,,,,,,,0.0,CID660970,CCCCn1c(C)cc2cc(O)ccc21
+,,,,,,,,0.0,,,0.0,,,,,,CID2224206,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC1CCCC1
+,,,,,,0.0,,,,0.0,,,0.0,,,,CID648092,CCCCOC(=O)CCn1c(=S)oc2ccccc21
+,,,,,,,,,,,,,0.0,,,,CID4441338,Cc1ccccc1NC(=O)Cc1c(O)[nH]c2ccccc2c1=O
+,0.0,,,,,0.0,0.0,,0.0,,,,,,,,CID652825,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCOCC1
+,,,,,,,,,,,,0.0,,,,,CID5310344,CCN(CC)CCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C
+,,,0.0,,,,0.0,,,,,,0.0,0.0,,0.0,CID3244958,CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1
+,,,,0.0,,0.0,,0.0,,,,,,,,,CID1356309,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
+,,,,,0.0,,,,,,,,,0.0,,,CID2980490,Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1[N+](=O)[O-]
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID666243,Cn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21
+,0.0,,,0.0,,,,,,0.0,,,,,,,CID649089,O=C(Nc1nccs1)c1ccc(S(=O)(=O)NCc2cccs2)cc1
+,0.0,,,,0.0,,,,0.0,,,,,,,,CID5308251,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1
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+,0.0,,,0.0,,,,,,,,,,,,0.0,CID3236098,Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl
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+,0.0,0.0,0.0,0.0,,,,,0.0,0.0,0.0,,,0.0,0.0,0.0,CID2621130,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1
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+,0.0,,1.0,,,,,,0.0,,,,,0.0,,0.0,CID657967,Cc1ccc2c(n1)sc1c(N)ncnc12
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+0.0,,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0,CID655067,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
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+,,,,,,,,,,,,,,0.0,,,CID5154990,O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c([N+](=O)[O-])c1
+,0.0,,0.0,0.0,,,,,0.0,,,,,,0.0,,CID666671,NC(Cc1ccccc1)c1nnc2sc(SCc3ccccc3)nn12
+,0.0,,0.0,,,,0.0,,,,0.0,,,,,,CID2571477,CCOc1ccc(NC(=O)COC(=O)Cn2cnnn2)cc1OCC
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+0.0,,,,,,,,,,,,,,,,,CID664297,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1
+0.0,,,,,,,,,,,,,,,,,CID666184,Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3nc12
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+0.0,,,0.0,,,,,,,,,,,,0.0,,CID5307183,CCC(C)NC(=O)CC1Oc2ccc(Cl)cc2NC1=O
+,,,,,,,,,,,,,0.0,,,,CID719962,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
+0.0,,,0.0,0.0,,0.0,,0.0,0.0,,,0.0,,,,,CID665313,CCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1
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+,,,,,,,,,,,,,,0.0,,,CID2946633,COc1ccccc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
+,,,,,,,,,,,,,0.0,,,,CID3142215,O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1
+,,,,,,,,,,,,,0.0,,,,CID4529660,Cn1nc(-c2ccccc2)c(/C=N/O)c1Cl
+,,0.0,,,,0.0,,,,,,,,,,,CID666908,COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2C1c1cccc(O)c1
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+,,,,,,,0.0,,,,,,,,,,CID5310721,COc1ccc(C2=CC(c3ccc(F)cc3)N3NN=NC3=N2)cc1
+,,,,,,,,0.0,,,,,,,,,CID2484738,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ncnc2c(Cl)cc(Cl)cc12
+,,,,,,,,,,0.0,,,,,,,CID803201,Cc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1
+,,,,,0.0,,,,,,0.0,,,0.0,,,CID768427,O=C(N/N=C/c1ccco1)c1ccccn1
+,,,,,,0.0,,,,,,,,,,,CID5389832,O=C1CC(c2ccc(Cl)cc2)N2NC(N3C(=O)c4ccccc4C3=O)=NC2=N1
+,,0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,CID2971361,O=C(NCc1cccs1)c1ccc2c(c1)OCCO2
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+,,,,,,,,,,,,,,0.0,,,CID900800,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O
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+,,,,,,,,,,,,,,0.0,,,CID1249748,CN1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1
+,,,,,,,,,,0.0,0.0,,,,,,CID575516,O=C(CSCC(=O)NC1CC1)Nc1ccc2ccccc2c1
+,,,,,,,,0.0,,0.0,,,,,,,CID2699969,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)c(Br)c1
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+,,,,,,,,,,0.0,,,0.0,,,,CID943450,CC(=O)Nc1nonc1NC(=O)c1ccc(C(C)(C)C)cc1
+,,,,,,,,,0.0,,,,,,,,CID647830,CC(C)Cc1nc(N2CCC(C(N)=O)CC2)c2nnn(Cc3ccccc3)c2n1
+,,,,,,,,,,0.0,,,,,0.0,0.0,CID3240591,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
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+,,,,,,,,,,0.0,,,,,,0.0,CID3242247,Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4c(C)noc4C)cc3)CC2)c1C
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+0.0,,0.0,,,,,,,,,0.0,,,,,,CID663234,Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O
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+,,0.0,,,,,,,,,,0.0,,,,,CID3245561,O=C(Cc1nn[nH]n1)NCCC1=CCCCC1
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+,,,,,,,,,,,,,0.0,,,,CID4656855,Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
+,,,,,,,,0.0,,,,,,,,,CID2174324,Cc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1
+,,,,,,,,0.0,0.0,0.0,0.0,,,,,,CID855248,CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
+,,,,,,,,,0.0,,0.0,,,,,0.0,CID1241670,COC(=O)CNC(=O)Cc1c(F)cccc1Cl
+,0.0,0.0,0.0,0.0,,,,,0.0,0.0,,,,,,0.0,CID94777,CCOc1ccc(NC(=O)c2ccccc2O)cc1
+,,,,,,,,,,0.0,0.0,,,,,,CID804944,Cc1cccc(OCc2nc3ccccc3c(=O)n2N)c1
+,,0.0,,,,,,0.0,,,,0.0,,,0.0,,CID2998925,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc2c(c1)OCCO2
+,,,,,0.0,0.0,,,,,,,,,0.0,0.0,CID660818,O=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1
+,,,,,,0.0,,,,,,,,,,,CID647350,O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)c1ccccc1F
+,,,,,,,,,,,,,0.0,,,,CID2458928,Cc1c(C(=O)O)sc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)[nH]c(=O)c12
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+,,,,,,,,,,,0.0,,,,,,CID782338,COc1cccc(N2CCN(Cc3ccsc3)CC2)c1
+,,,,,0.0,,0.0,,,,,,,,,,CID5417210,CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O
+,,,,,,,,,,,0.0,,,0.0,,,CID1474451,CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N
+0.0,,0.0,0.0,0.0,,,,,,,,,,,,,CID755692,COc1ccc(C(=O)c2ccc(OC)c(N)c2)cc1N
+,,,,,0.0,,,,,,,,,0.0,,,CID4686732,CCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
+,0.0,0.0,,0.0,,,,,0.0,,,,,,,,CID2280662,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
+,,,,,,,,,,,,,0.0,0.0,,,CID1936127,CCOn1c(=O)c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc21
+,0.0,,,,,,0.0,,,,,,,,,,CID3239718,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1OC
+,,0.0,,,,0.0,,,,,,,,,,,CID660836,N#CC1=C(N)C(C#N)(C#N)C(c2ccncc2)C2CC3(CC=C12)OCCO3
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+,0.0,0.0,,,,,,,,0.0,,,,,,,CID540540,CC(=O)/N=c1\sc2nc3ccccc3nc2n1N(C(C)=O)C(C)=O
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+,,0.0,,,0.0,,,,,,,,,,,,CID2262948,COc1cccc(OC)c1OCCCOc1c(OC)cccc1OC
+,,0.0,,,,,,,,,,,,,,,CID2767267,O=C(O)C1CCN(c2ncccn2)CC1
+,,,,,,,,,0.0,,,0.0,,,,0.0,CID3236393,Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1
+,0.0,,0.0,0.0,,,,,,0.0,,,,,,0.0,CID662541,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1
+0.0,,,0.0,0.0,,0.0,,,0.0,0.0,,,0.0,0.0,,0.0,CID2202998,Cn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccs1
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+0.0,,0.0,,,0.0,0.0,,,,,,0.0,,,,,CID654532,Cc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1C
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+,,,,,,,,0.0,,,,,,,,,CID3239806,COc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1
+,,,,,,,,,0.0,0.0,,,,0.0,,,CID2855947,Cc1ccc(N2C(=O)CC(Nc3ccccc3)C2=O)cc1
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+,0.0,,0.0,,,,,,,,,,,,,,CID4754109,C=C(C)Cn1c(C2CC(=O)N(c3ccccc3F)C2)nc2ccccc21
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+,,,,,,,,,,0.0,,,,,,,CID3110925,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccncc4)ccc1c23
+,,,,,,0.0,0.0,0.0,,,,,,,0.0,,CID829823,Cc1ccc2nc(-c3cccnc3)oc2c1
+,,,,0.0,,,,0.0,,0.0,,0.0,,,0.0,,CID2142259,CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1
+0.0,0.0,,,,0.0,,,,,,,,,,,,CID663307,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2Cl)c1=N
+0.0,,,,,,,0.0,,,,,,,,0.0,,CID652343,CCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1
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+,,,,,,,,,0.0,,,,,,,,CID2879589,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N
+,,,,,,,,,0.0,,,,,,,,CID575124,CN(C)C(=O)C1OC(C)(C)OC1C(=O)N(C)C
+,,,,,,,,,,,,,,0.0,,,CID2943640,CCC(C)NC(=O)C(=O)NC1CCCC1
+,,,,,,,,,,,,,,0.0,,,CID977715,Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1
+,,,,,,,,,,,,,,0.0,,,CID1002791,COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
+,,,,,0.0,,,,,,,,,,,,CID4522322,O=C(CN1CCN(Cc2ccccc2)C1=O)NCc1cccs1
+,,,,,,,,,,,,,0.0,,,,CID9567452,CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1
+,,,,,,,,,,,,,,,,0.0,CID5389566,COc1ccc(C2=C/C(=C3/C=C(F)C=CC3=O)NN2)cc1OC
+,,0.0,,0.0,,,,,0.0,,,,,,,,CID650346,Nc1cc(=O)nc(SCC(=O)NC2CCCCC2)n1-c1ccccc1
+0.0,,,0.0,0.0,0.0,,,,,,,,,,,0.0,CID2119828,Cc1cccc(NC(=O)CSCc2c(C)noc2C)c1C
+,0.0,,,,,0.0,,,0.0,,,,,,,,CID661432,O=C(CC1SC2=NCCN2C1=O)Nc1ccccc1
+,,,,,0.0,0.0,,,,,,,,0.0,,0.0,CID651773,CSc1nnc(Cc2ccc3c(c2)OCO3)o1
+0.0,,,,,,0.0,0.0,,,,,,,,,,CID3241064,Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O
+,,,0.0,,,,,,,,,,,,,,CID2981302,CN(C)CCCNC(=O)CC(c1ccccc1)c1ccccc1O
+,,,,,,,0.0,,,,,,,,,0.0,CID2946901,CC(Sc1nc(=O)cc(N)[nH]1)C(=O)NC1CCCCC1
+,,,,,,,,,,,,,0.0,,,,CID1462044,COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
+,,,,0.0,,,,,,,,,0.0,0.0,,0.0,CID645563,O=C(NC1CCCCC1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
+,,,,,,,,,0.0,,,,,,,,CID794217,Cc1cccc(/C=N/c2ccccc2C(N)=O)c1
+,,,,,0.0,,,,,,,,,,,,CID745336,CC(C)C(=O)Nc1ccc(O)cc1C(=O)O
+,,,,0.0,,,,0.0,,,,,,,,,CID2343,NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O
+,,0.0,,,0.0,,,,,,,,,,,0.0,CID651853,COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C)CC2)cc1
+,,,0.0,,,,,,,,,,,,,,CID5389212,CCN1/C(=C(\O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
+,,0.0,,,,,,,,,,,,,,,CID3240092,CC(C)CCN1CC(C(=O)NCc2ccc(F)cc2)CC1=O
+,,,,,,,,,,,,,,0.0,,,CID231398,NC(=O)NOCc1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID1306210,COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C
+,,,,,,0.0,,,,0.0,,,,0.0,0.0,,CID656043,COc1ccc(N2C(=O)c3ccc(NC(C)=O)cc3C2=O)cc1
+,,,0.0,,,0.0,0.0,,,,,,,,,,CID3236230,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc2CC1C
+0.0,,,,0.0,,,,,,0.0,,0.0,,,0.0,0.0,CID649585,O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
+,0.0,,0.0,,,0.0,,0.0,,,,0.0,,,,,CID644891,Cn1c(O)c(C(=O)Nc2cnccn2)c(=O)c2ccccc21
+0.0,,,,0.0,,0.0,0.0,,0.0,,,,,,,,CID3245443,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(C(F)(F)F)cc1
+,,,,,,,,,0.0,,,,,,,,CID2843860,CCC1=NC(c2ccccc2)N(O)C1(C)C
+,,,,,,,,0.0,,,,,,,,0.0,CID651093,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1
+,,,,,,,,,,,,,0.0,,,,CID1905742,Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c1
+,,,,,,,,,,,,,0.0,,,,CID4877981,CNC1=NN=C(c2cc(C)n(-c3ccc(Cl)cc3)c2C)CS1
+,,0.0,,,,,,,,,,,,,0.0,0.0,CID2999582,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(c3ccccn3)C3CCCCC3)c2)CC1
+,,,,,,,,,,,,,0.0,,,,CID1556070,O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID3291469,Cc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1
+,,,,,,,,,,,,,,0.0,,,CID861927,Cn1cnnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
+,,,,,,,,,0.0,,,,,,0.0,,CID663396,CCOC(=O)CC(C#N)c1cn(C)c2ccccc12
+,,,,,,,,0.0,,,,,,,,,CID855575,CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
+,,,,,,,,,,,0.0,,,,,,CID2946503,CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccc(C)cc3)c(=O)c21
+,,,,,,,,,,,0.0,,,,,,CID818247,Cc1ccc2cc(C(=O)O)c(C)nc2c1
+0.0,0.0,0.0,0.0,,,0.0,,,,0.0,,,,,,,CID2997778,Cc1c(NC(=O)C(C)Oc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C
+0.0,0.0,,,,0.0,,,,,,,,,,,,CID3244648,O=c1c2ccccc2nc(N2CCCC2)n1-c1ccc(Cl)cc1
+0.0,,,,,,,,,,,0.0,0.0,,,,,CID3236035,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCCC3)cc12
+,0.0,,,,,,,0.0,,,,0.0,,,0.0,,CID1019163,CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1
+,,,,,,,,,0.0,,,,,,,,CID2729791,COc1ccc(C2CC3CC(c4ccccc4)N2O3)cc1
+0.0,,,,,,0.0,,0.0,,0.0,,,0.0,,,0.0,CID1264062,COc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br
+,,,,0.0,,,,,0.0,0.0,,,,,,,CID2920999,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c(OC)c1
+,,,,0.0,,,,,,,,,,,,0.0,CID3235661,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1OC
+,,,,,,,,0.0,,,,,0.0,,,,CID1294921,CSc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C
+,,,,,,,,0.0,,0.0,0.0,,,0.0,,,CID847926,CCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
+,,,0.0,,,,,,,,0.0,0.0,,,,,CID2997810,CC(C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O
+,,,,0.0,,,,,0.0,,,,,,,,CID660514,COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1O
+0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,,0.0,CID2998597,CN1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1
+,0.0,0.0,,,0.0,,,,0.0,,,,,,,,CID2112828,O=C(Cn1nnc2ccccc2c1=O)NCc1ccco1
+0.0,,,,,,0.0,,0.0,,,0.0,,,0.0,,0.0,CID718822,COc1ccccc1Cc1nc(-c2ccc(Br)o2)no1
+,,0.0,,,,,0.0,,,,,,,,,,CID657588,CCCOC(=O)NC1C(NC(=O)OCCC)N(C)C(=O)N1C
+,0.0,0.0,,,,,,,0.0,,0.0,0.0,0.0,,,,CID864617,Cn1nnnc1SCC(=O)NC1CCCCC1
+,,0.0,0.0,,0.0,,,,,,0.0,0.0,,,,,CID3240102,Cc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O
+,,,,,,,,,,,0.0,,,,,,CID915366,Cc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1
+,0.0,0.0,,,,,,,,,,,,,,0.0,CID5310334,Cc1ccc(C)c(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1
+,,,,,,0.0,,0.0,,,,,,,,0.0,CID3236265,O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F
+,,,,,,,,,,,,,0.0,0.0,,,CID728228,COc1ccc(CCNc2nc(=O)cn[nH]2)cc1OC
+,0.0,,,,,0.0,0.0,,,0.0,0.0,0.0,,,0.0,,CID866934,CC(=O)Cc1nsc(NC(=O)c2ccccc2)n1
+0.0,,,,0.0,0.0,,,,,,,,,,,,CID664890,Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2872535,Cc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
+,,,,,0.0,,,,0.0,,,,,,,,CID803571,O=C(CCC1CCCCC1)Nc1cccnc1
+,0.0,,,0.0,,0.0,,,,,,,0.0,,0.0,,CID650347,CC(C)Cn1c(O)c(C(=O)Nc2nccs2)c(=O)c2c1CCCC2
+0.0,0.0,,,,,0.0,,,,,,,,,,,CID3235852,CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)C1
+,,0.0,0.0,,,,0.0,0.0,0.0,,,0.0,,,,,CID785682,O=C(Cc1ccccc1)Nc1ccc(C(=O)O)cc1
+0.0,,,,,,,,,,0.0,,,,,,,CID3245200,COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1OC
+,0.0,0.0,,,,,0.0,,0.0,,0.0,,,,,,CID2941340,CCCN(CCC)c1ncnc2c1cnn2-c1ccc(OC)cc1
+,,,,,,,,,,,0.0,,,,,,CID1969110,COc1ccc(CNc2nc3nc(C)cc(C)n3n2)cc1
+0.0,,,,,,,,0.0,,,,,,0.0,0.0,,CID958894,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccco1
+,,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0,CID2225123,COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2
+,,,,,0.0,,,,,,,,,,,,CID3507700,O=C(NCc1ccco1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
+,,,,,0.0,,,,,,,,0.0,,,,CID1217068,Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C
+0.0,,,,0.0,,,,,,,,,,0.0,0.0,,CID2998638,Cc1cc(C)n2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1
+0.0,0.0,,,0.0,,0.0,,,,,,,0.0,,,,CID3243820,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID2266338,Cc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)N2CCCC2)cc1
+,,,,,,,,,,,,0.0,,,,,CID3244206,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1
+,,,,,0.0,,,,,,,,,,0.0,,CID2999154,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
+,,,,,,,,,,,0.0,,,,,,CID1239901,O=C(NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc(Br)cc1
+,,,,,,0.0,,,,,,,,,,,CID722048,Cc1c(Cc2ccccc2)sc(N)c1C(N)=O
+,,,,,,,,,,,,,0.0,,,,CID1018434,CCOc1cc(C(=O)NC(=S)Nc2cccnc2)cc(OCC)c1OCC
+,,,0.0,,,,,,,,,,,,,,CID756574,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
+,,0.0,,0.0,,,,,,,,,0.0,0.0,,,CID661072,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O
+,,,,,,0.0,,0.0,,,0.0,0.0,,,,,CID977079,O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccn1
+,,,,,,,,,,,,,,0.0,,,CID3431772,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
+0.0,,,0.0,0.0,,,,,,0.0,0.0,0.0,,,,0.0,CID3236922,CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O
+0.0,,,,,,,,0.0,,,,,,,,,CID930735,O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12
+0.0,0.0,0.0,,0.0,,,,,,,,0.0,,,,,CID3237891,CCOC(=O)N1CCC(NC(=O)CSc2cc(=O)n(C)c3ccc(Cl)cc23)CC1
+,,,0.0,,,,,,,,,,,,,,CID1901278,C=CCn1c(NCCO)nc2sc3c(c2c1=O)CCC3
+,0.0,0.0,,0.0,,,,,,,,,,,,,CID3237461,COc1ccc(N2C(=O)CCC(C(=O)NCc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1
+,,,,,,,0.0,,,,0.0,,,,,,CID3238928,Cc1c(C(=O)NCC2CCCO2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
+,,,,0.0,,,0.0,,,,,0.0,,0.0,,,CID665772,CCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1
+,,0.0,,,,,,,,0.0,,0.0,,,,0.0,CID2159367,CCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C
+0.0,0.0,,,0.0,0.0,,,0.0,0.0,,,0.0,,0.0,0.0,,CID647446,COCCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(OC)cc1
+,0.0,,0.0,,,0.0,,,0.0,,,,0.0,,,,CID650511,Cc1cnc(C(=O)Nc2nnc(C)s2)cn1
+,,,,,,,,,,,,,0.0,,,,CID728587,Cc1ccc(NC(=O)Nc2cc(C)on2)cc1
+,,,,,,0.0,,,,,,0.0,,,,0.0,CID2966718,COc1ccc(NC(=O)C2OCCc3ccccc32)c(OC)c1
+,,,,,0.0,,,0.0,,,,,,,,,CID2210459,CCCCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
+,,,,,0.0,,,,,,,,,,,,CID792592,COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1OC
+,,,,,0.0,,,0.0,,0.0,0.0,,,,,,CID1308958,CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1
+,,0.0,,,,0.0,,,,,,,,,,,CID847111,COc1ccc2nc(SCC(=O)NC(C)(C)C)[nH]c2c1
+0.0,,,,,,,,,,,,,,,,0.0,CID665460,Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1Cl
+,0.0,0.0,,,,,,,,0.0,,0.0,,,,,CID702153,Cc1ccc(-c2n[nH]c(=S)n2C)cc1
+,,,,,,,,0.0,,,,,,,,,CID9550555,COCCCNC(=O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1
+,,,0.0,,,,,,,0.0,,0.0,,,,,CID2272688,Cc1c(C)[n+](=O)c(-c2ccco2)c(C)n1[O-]
+,,,,,0.0,0.0,,,,,,,,,,,CID3244952,O=C(O)Cc1coc(-c2ccc(F)cc2)n1
+,,,,0.0,,,,,,,,0.0,,,,,CID2981897,Cc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C
+,,0.0,,,,,,,0.0,0.0,,,,,,,CID2122148,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCC1=CCCCC1
+,,,,,,0.0,,,,,,,,,,,CID655530,Cc1cc(C)nc(SCc2nnc(SCC#N)n2-c2cccc(Cl)c2)n1
+,,,,,,,,,,,0.0,,,,,,CID2742111,O=C(O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
+,,,,,,,,,,,,,0.0,,,,CID697080,Cc1ccsc1/C=N/NC(=O)Cn1nnc2ccccc21
+0.0,,,,,,,0.0,,,,0.0,,,,,,CID2948108,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(CN2CCOCC2)c1
+,,0.0,,,,0.0,,,,0.0,,0.0,,,0.0,,CID651182,Cc1cc(C)cc(NC(=O)NCc2nnc(SCc3ccccc3)n2C)c1
+,,,,,,,,,,,,,,0.0,,,CID4194582,COc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)cc1
+,,,,,,,,,,,,,,0.0,,,CID2391369,O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1ccccc1F
+,,,,,,,,,,,,,0.0,,,,CID2236832,Cc1ccccc1C(=O)NCC(=O)Nc1ccccc1C(F)(F)F
+,,0.0,,0.0,,,,0.0,,,,,,,,,CID3238535,COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2C1=O
+,0.0,0.0,0.0,,,,,,,,0.0,,,,,,CID544872,Cc1c(/N=C/c2ccncc2)c(=O)n(-c2ccccc2)n1C
+,,,,,0.0,,,,,,,,,,,,CID592866,COc1ccc(NC(=O)CSc2nc3ccccc3s2)c(OC)c1
+,,,0.0,,,,0.0,,,,,,,,0.0,0.0,CID655550,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1
+,,,,0.0,,,,,,,,,,,,,CID653937,CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
+,,,,,0.0,,,,,,,,,,,,CID11958861,CCCCCCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1
+,0.0,,0.0,,,,0.0,,,0.0,,,,,0.0,,CID644792,O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
+0.0,,,,,0.0,0.0,,0.0,,,,,,,,,CID659357,COc1ccc(C2(CN(C(C)=O)C(C)=O)CCCC2)cc1OC
+0.0,,0.0,,0.0,,,0.0,,,,,,,,,,CID648639,CC1Cc2ccccc2N1C(=O)CSc1nnnn1Cc1ccccc1
+,0.0,,0.0,,,,0.0,,,,,,,,,0.0,CID657993,COc1ccc(-c2c3c([nH]c(=S)c2C#N)CCC3)cc1
+,,,,,,,0.0,,0.0,,,,,,,,CID784133,COc1cc(CNC2CCCCCC2)cc(OC)c1OC
+,,,0.0,,0.0,0.0,,,,,,,0.0,,0.0,,CID3236555,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O
+,,,,,,,0.0,,,0.0,,,,,,0.0,CID3243676,CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1cccc(OC)c1
+,,,0.0,,0.0,,,,,,,,,,,,CID659425,COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
+,,0.0,,,,,,,,,,,,,,0.0,CID3241816,O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1
+,,,,,,,0.0,0.0,,,,,,,0.0,,CID658608,O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2
+,0.0,0.0,,,,,,,,,,,,,,,CID3245329,COCCn1c(=O)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O
+,,,,,,,,,,,,,0.0,,,,CID160544,CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12
+,0.0,0.0,,0.0,,,,,0.0,,,,,0.0,0.0,,CID2224311,CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccco2)cc1
+,,,,,0.0,,0.0,,,,,0.0,,,0.0,0.0,CID650247,O=C(O)COCC(=O)Nc1ccc2c(c1)CCC2
+,0.0,,,,,,,0.0,,,0.0,0.0,,,,0.0,CID644459,CCOc1cc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)ccc1NC(=O)CC
+0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,CID660992,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1
+0.0,0.0,0.0,,0.0,,,,0.0,0.0,,0.0,0.0,,,,,CID1246872,CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1
+,,,,0.0,,,,,,,,,,,,,CID2155336,CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1
+,,,,,,,,0.0,0.0,,,,,,0.0,0.0,CID3237509,CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4sccc4nc23)CC1
+,0.0,,,,,0.0,,,,,,,,0.0,,,CID2217157,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)on1
+,,,,,,,,,,,,,0.0,,,,CID7190530,Fc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
+,,,,,,0.0,,,,,,,,,,0.0,CID3243684,O=C(O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
+,,,0.0,0.0,,,,0.0,0.0,,,,,,0.0,0.0,CID3000053,CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1
+0.0,,,,,,,,,,,,,,,,,CID2981306,O=C(C1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1)N1CCOCC1
+,,,,,,,,0.0,,,,,0.0,,,,CID2230065,N#CCSCC(=O)Nc1ccc(Br)cc1
+,,,,,,,,,,,,,0.0,,,,CID3157181,CCCNc1cc(C)c(C#N)c2nc3ccccc3n12
+,,0.0,,,,0.0,,,,,,,,,,0.0,CID2998730,CC(C)NC(=O)NC(=O)COC(=O)Cc1ccsc1
+,,0.0,,0.0,,,,,,0.0,,,,,,,CID1107693,Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
+,,,,,,,,,,,,,0.0,,,,CID1010637,CCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
+0.0,,0.0,,,,,,,,,,,,,,,CID3244752,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCN(c2ccccc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID728558,Cc1cccc(/C=N/NC(=O)Cn2nccc2C)n1
+0.0,0.0,0.0,,0.0,,,,,,,,,,,0.0,,CID987219,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccc2cccnc12
+,,,,,,,,,,,,,,0.0,,,CID1480246,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1
+,0.0,,,,,,,,,,,,,,,,CID711507,CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1
+,,,0.0,,,,,0.0,0.0,0.0,,,,,,0.0,CID649184,COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1
+,,,,,,,,,,,,,0.0,,,,CID864863,COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2C)c1
+,,,0.0,,,,,,0.0,,0.0,,,,,0.0,CID2224487,C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
+,,,,,,,,0.0,,,,,,,,,CID2155434,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)no1
+,,0.0,0.0,,,,,,,,,,,,,,CID667356,Cc1nc(NC2=NCN(Cc3ccc4c(c3)OCO4)CN2)nc2ccccc12
+,,,,,,0.0,0.0,,0.0,,,,,,,0.0,CID649379,CCC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O
+0.0,0.0,,0.0,,,0.0,0.0,,0.0,,,0.0,0.0,,0.0,0.0,CID646008,O=C(Nc1ncnc2sc3c(c12)CCC3)c1ccco1
+0.0,0.0,0.0,,,,,,,,,,,0.0,,,0.0,CID657894,Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O
+,,,,,,,,,0.0,0.0,,,,,,,CID759328,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O
+0.0,,,,,,,,,,,,,,,,,CID3243455,Cn1c(C(=O)NCc2ccco2)cc2c(=O)[nH]c3ccccc3c21
+0.0,,,,,,,,,,,,0.0,,,,0.0,CID849903,CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2Cl)CC1
+0.0,,,,,,,,,,0.0,,,,,,0.0,CID649747,COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NC3CCCC3)n2)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID3139951,COc1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1
+,,,,,,,,,,,,,0.0,,,,CID3723290,O=c1nc2sc3ccccc3n2c(=O)n1-c1cccc(Cl)c1
+,,,,,,,,,0.0,,,0.0,,,0.0,,CID5308918,CC(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)no1
+,,,,,,,0.0,,,,,,,,,,CID5389096,O=C1C=Cc2cc(=C3Nc4ccccc4N3)c(=O)oc2=C1CN1CCCCC1
+,0.0,0.0,,,,,0.0,,0.0,,,0.0,,,,0.0,CID658686,CCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccco1
+,,,,,,,,,,,,,0.0,,,,CID934475,O=c1c2ccccc2nc(-c2ccco2)n1-c1nc2ccccc2s1
+,,,,,,,,,,,0.0,,,,,,CID3243082,Cc1ccc(C2=NCCNC2=O)c(C)c1
+,,,,0.0,,,,,,,,,0.0,,,0.0,CID3244780,COc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID2423054,Cc1ccc(NC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)cc1
+,,,,,,,,,0.0,,,,,,,,CID9551340,COCCNC(=O)c1c[nH]n2c(=O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc12
+,,,,,,,,,,0.0,,,,0.0,,,CID1254578,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1
+,,,,,0.0,,,0.0,,0.0,,,,,,,CID2905007,COC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1
+,,,0.0,,,0.0,,,0.0,,,,,,,,CID3241837,CCOC(=O)N1CCC(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1
+,,,,,,,,,,,,,,0.0,,,CID957312,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1C
+,,,,,,,,,,,,0.0,0.0,,,0.0,CID3242097,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2
+0.0,,,,,,,,0.0,,,,0.0,,,,0.0,CID1137865,CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1
+,,,,,,,,,,,,,0.0,,,,CID2931127,O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCN(c2ccccc2)CC1
+,,0.0,,,,,0.0,0.0,,,,0.0,,,0.0,,CID2980944,CCOC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1
+0.0,,,,0.0,0.0,,0.0,,0.0,,,,,0.0,,0.0,CID986521,Cc1ccc2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1
+,,,,,,,,,,,,,,0.0,,,CID1169195,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3ncccn3n2)cc1
+,,,0.0,,,0.0,,,,,,,,,,,CID724238,O=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3
+,,,,0.0,,,0.0,,,,,0.0,,,0.0,0.0,CID2936474,COc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
+,,,,,,,,,,0.0,,,,,,,CID316724,C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
+,,,,,,,,,,,,,,,,0.0,CID3241719,COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)c1OCc1ccc(F)cc1
+,,,,,,,,0.0,,,0.0,,,0.0,,,CID672849,Cc1nn(C(=O)c2ccco2)c(C)c1Br
+,,0.0,0.0,,0.0,,,,0.0,,,,,,,,CID1016400,O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
+,,,,,,,,,,,,0.0,,,,,CID5309192,CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1
+0.0,,,,,,,,0.0,,,,0.0,,,,0.0,CID2873894,Cc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccccc2)o1
+,,,,,0.0,,,,,,,,,,,,CID11957183,O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCN(Cc2ccccc2)CC1
+,,0.0,0.0,,,,,,,0.0,,,,,0.0,,CID2963573,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC1
+,0.0,0.0,,0.0,,0.0,,0.0,,,,,0.0,0.0,0.0,,CID655642,CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1
+,,,0.0,,,0.0,,,,,,,,,0.0,,CID1254872,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
+,,,,,0.0,,,,,,0.0,,,,,,CID3216649,CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)N3CCCC3)cc2c1
+,,,,,0.0,,,,,,0.0,,,,,,CID7285288,CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2
+,,,,,,,,,0.0,,,0.0,,,,,CID2997797,CSCCC(NC(N)=O)C(=O)N(C)CC(=O)Nc1ccc(C)cc1
+0.0,,,,,,,,,,,,0.0,,,0.0,0.0,CID2220861,Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3cc(C)on3)c2c1
+,0.0,,0.0,,,0.0,,,,0.0,,,,,,,CID665924,Cc1ccc2nc3c(cc(C(=O)NCCCn4ccnc4)n3C)c(=O)n2c1
+,,,,,,,,,,,,,,,0.0,,CID963027,OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
+,,,,,0.0,,,,,,,,,,,,CID3219291,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
+,,,,,,,,0.0,,,0.0,,,,,,CID892613,Brc1ccc(-c2noc(CCc3ccccc3)n2)cc1
+,,,0.0,0.0,,0.0,0.0,,,,,0.0,,,,,CID966909,CSc1ccccc1NC(=O)Nc1ccccc1
+,,,0.0,,,,,,,,,0.0,,,0.0,,CID3236583,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCOCC2)C1
+,,,,,0.0,,,,,,,,,,,,CID3748322,CC1CCCCN1Cc1nc(=O)c2ccccc2[nH]1
+,,,,,,,,,,0.0,,,,,,,CID3101096,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(=O)N1
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+,,,,,,0.0,,,,,,,,,,,CID947873,S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCOCC1
+,,,,,,,,,0.0,,,,,,,,CID1296916,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2OC)CC1
+,,,,,,,,,,,,,0.0,,,,CID2558548,COc1cc(SC)ccc1C(=O)Nc1ncc(C)s1
+,,,0.0,0.0,0.0,,,,,,,0.0,,,,0.0,CID932628,COc1ccccc1-c1nn2c(-c3ccccc3Cl)nnc2s1
+,0.0,,,,0.0,0.0,0.0,,,0.0,,,,,,0.0,CID655154,CCN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1
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+,,,,,,,,,,,,,0.0,,,,CID5119104,COC(=O)C(C)(C)ONC(=O)Nc1ccc(C)cc1
+,,,,0.0,0.0,,0.0,,,,,,,,,,CID647354,O=C(CN(Cc1cccs1)C(=O)CNC(=O)c1ccco1)NC1CCCCC1
+,,,0.0,,,,,,,,,0.0,,,,,CID5310177,CCSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C
+,0.0,0.0,,,0.0,,,,,0.0,,,,,,,CID651359,COC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
+,,,,,,,,,,,,0.0,,,0.0,,CID5310209,Cc1c(C(=O)NCC2CCCO2)sc2nc(-c3ccc(F)cc3)cn12
+,,,,,,,,0.0,,,,,,,,0.0,CID1266457,c1ccc(N(c2ccccc2)c2nc(N3CCCC3)nc(-n3ccnc3)n2)cc1
+,,,,,,,,,,,0.0,,0.0,,,,CID5805137,COc1ccc(N2CCN(/C(=N\S(=O)(=O)c3ccc(C)cc3)Nc3nc(C)cc(C)n3)CC2)cc1
+,,,,,0.0,,,,,,0.0,,,,,,CID877369,O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc2ccccc2c1
+,,,,,0.0,,,,,,,,,,,,CID3549318,CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
+,,,,,,,,,,,0.0,,,,,,CID6054155,CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCOCC2)C1=O
+,,,,,0.0,,,,,,,,,,,,CID9587065,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)cc2)cc1
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+,0.0,,,,,0.0,0.0,,,,,,0.0,0.0,0.0,,CID2788375,CCOC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
+,,0.0,,,,,0.0,,,,,,,,,0.0,CID1299931,O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1C(=O)N1CCOCC1
+,,,,,,0.0,,,0.0,,,,,,0.0,,CID3243011,Cc1ccc2c(c1)N(CCC(=O)NCc1ccco1)C(=O)CO2
+0.0,,,,0.0,,,,,,,,,,,,,CID2941270,CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)c(OC)c1
+,,,,,,0.0,,,,,,,,,,,CID4110127,Cc1ccc2cc(CCNC(=O)C(C)(C)C)c(=O)[nH]c2c1
+0.0,,,,,,0.0,,0.0,,0.0,,,,,,,CID2946064,Cc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)o1
+,,,,,,,,,,,,,0.0,,,,CID337640,Cc1nc2ccccc2c(=O)n1/N=C1/C(=O)N(C)c2ccccc21
+,,,,,,,,,0.0,,,,,,,,CID691910,O=S(=O)(c1cccc(Cl)c1Cl)N1CCCCC1
+0.0,,0.0,,0.0,,,,,,,,,,,,0.0,CID3244978,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1cccnc1
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+,,,,,,,,0.0,0.0,,,,,,0.0,,CID2575371,NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO
+,,,0.0,,,,0.0,,,,,,,,,,CID2927610,COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc21
+0.0,,0.0,0.0,,0.0,,,,,,,0.0,,,0.0,0.0,CID654032,Cc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)no1
+,0.0,,,0.0,,0.0,,,,0.0,,,,,0.0,,CID648911,CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1
+,,,,,,,,0.0,,,,,,,,,CID2384307,Cc1[nH]n(CCC#N)c2nc(C(F)(F)F)nc(=O)c1-2
+,,,,,0.0,,0.0,,,,,,,,,,CID650752,CCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
+,0.0,0.0,,,,,0.0,,0.0,0.0,,0.0,,0.0,0.0,,CID3236619,CSc1cccc(NC(=O)c2nnn(Cc3ccccc3)c2N)c1
+,0.0,,0.0,,,,,,,,,,,,,,CID650037,Cc1cnc(C(=O)Nc2ccc(F)c(F)c2)cn1
+0.0,,,0.0,,,,,,,,,,,0.0,,,CID2552899,COC(=O)c1cc(NC(=O)Cc2coc3cc(OC)ccc23)cc(C(=O)OC)c1
+,,,0.0,,,,,,0.0,,0.0,,,,,,CID2998944,C=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12
+,,,,0.0,,,,,,0.0,,,,,0.0,0.0,CID3241705,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1
+,,,,,,,,,,,,,,,,0.0,CID5741817,O=C(Nc1ccc(F)cc1F)C1=CC2=NC3CCCCC3C(C(F)(F)F)N2N1
+0.0,,0.0,,,0.0,0.0,,0.0,0.0,,,0.0,,,,0.0,CID1327311,COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(C)c3)CC2)cc1OC
+,,,,0.0,,,,,,,,,,,,,CID656160,Cc1cccc(C)c1NC1=NCCCCS1
+,,0.0,,,,,,,,,,,,,,,CID666269,COc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID1481272,COc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
+0.0,,0.0,,,,0.0,,,,,,,,,,,CID886577,Clc1ccccc1-c1ccc(/C=N/n2cnnc2)o1
+,0.0,,,,,0.0,,,,,,,,,,,CID935568,CC1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1
+,,,,,,,,0.0,,,,,,,,,CID1132616,O=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(Br)cc1
+,,,,,,,,0.0,,,,,,,,,CID652987,CS(=O)(=O)Cc1nc2ccccc2oc1=O
+,,,,,,,,,,,,,,0.0,,,CID3178539,CCCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
+,,0.0,,,,,0.0,,,,,0.0,,,,,CID5390045,CNC(SCc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
+,,0.0,0.0,,,0.0,,0.0,,,,,,,,,CID2204130,CC(=O)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1
+,,,0.0,,,0.0,,,,,,,0.0,0.0,,,CID753533,Cc1nnc(NCCc2ccccc2)n(N)c1=O
+,,,,,,,,,,,,,0.0,,,,CID1370977,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1
+,,,,0.0,,0.0,,0.0,,0.0,,,,,,0.0,CID2301106,CCCCC(=O)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
+,,,,,,,,,,,,,0.0,,,,CID1371340,Cc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)c2cccnc2)cc1
+,,,,,,,,,,,,,,0.0,,,CID6413289,Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1Cl
+,,,,,0.0,,,,,,,,,,,,CID2845871,Fc1ccccc1N1CCN(CC2CC3C=CC2C3)CC1
+,,,,,0.0,,,,,,,,,,,,CID1739885,CCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
+0.0,,,,,,0.0,0.0,,,0.0,,,,,,0.0,CID2321096,O=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCC1
+,,,,,,0.0,0.0,,,,,0.0,,0.0,,,CID3236315,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C)c(F)c3)ccc21
+,,,,,,,,0.0,0.0,,,,,,,,CID2229561,O=C(CCS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1
+,,,,,,,0.0,,,0.0,,,,,,,CID2975690,CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)CC1
+,,,,,0.0,,,,,,,,,,,,CID5349536,CCOC(=O)C1=C(C)N/C(=C/c2ccccc2Cl)C1=O
+,,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,,CID872647,CCSc1nc(=O)c(-c2ccccc2N)n[nH]1
+,,,,,,,,,,0.0,,,,0.0,,,CID1946433,c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1
+0.0,,,0.0,,,,,,,,,,,,0.0,0.0,CID644667,Cc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
+,,,,,0.0,,,,,,,,,,,,CID5919647,COc1cc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc(OC)c1OC
+0.0,,,0.0,0.0,0.0,,,,,,,0.0,,0.0,,,CID648851,COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1
+,,0.0,,0.0,,0.0,,,0.0,,,0.0,,,,,CID3237297,COc1ccccc1CNC(=O)CCS(=O)(=O)c1cccs1
+,,,0.0,,,0.0,,,,,,,,,,,CID5309104,CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1
+,,,,,0.0,0.0,,,,,0.0,,,0.0,,,CID2892400,O=C(O)c1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1
+,,,,,,0.0,,,0.0,,0.0,,0.0,,0.0,0.0,CID2970221,Cc1ccc(C(=O)NC2CCCc3ccccc32)o1
+0.0,,,,,,,,,,,,,,,,,CID649694,CCCn1nnc(NC(=O)c2ccc(Cl)cc2Cl)n1
+,,,,,,,,,,,0.0,,,,,,CID884233,O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1
+,0.0,,0.0,,,,0.0,0.0,,,,,0.0,0.0,,,CID655421,CCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1OCC
+,,,0.0,,,,0.0,,,,0.0,,,,,,CID5308818,CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)cc1
+,,0.0,,,,,0.0,,,,,,,,,,CID2195987,O=C(/C=C/Nc1ccc(F)cc1)c1ccco1
+0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,,,CID2999538,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1
+,0.0,,,0.0,,,,,,,,,,,,0.0,CID4056808,CC1Cc2nc(SCC(N)=O)n(Cc3ccccc3)c(=O)c2S1
+,,,,,,0.0,0.0,,0.0,,,0.0,,,0.0,,CID576969,CCN(Cc1ccccc1)C(=O)c1ccccc1C
+,,,0.0,,,0.0,,,,0.0,,,,,0.0,,CID3235910,CCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O
+0.0,,,,,,,,0.0,0.0,,,,,,,,CID663320,O=C(c1ccc(=O)oc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
+,,,,0.0,0.0,,,,,,0.0,,,,,,CID3000126,CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N(C)C)c1
+,0.0,,,,,,,,,,,0.0,0.0,0.0,,,CID652377,COc1ccc(-c2cc3nc(C)cc(NCCO)n3n2)cc1
+,,0.0,0.0,,,,0.0,,,,,0.0,,,,,CID5309528,CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)CC1
+,,,,,,,,,,0.0,,,,,,,CID658083,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+0.0,,0.0,0.0,0.0,,,,,0.0,0.0,,0.0,,,,,CID3238900,CCn1c(SCC(=O)NCc2ccco2)nc2c(c1=O)SC(C)C2
+,,,,0.0,,,,,,0.0,,,,,,,CID662002,c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1
+,,,,,0.0,,,,,,,,,,,,CID1357098,CCOc1ccc(C(=O)Nc2ccc(N(CC)CC)cc2)cc1[N+](=O)[O-]
+,,,,,,,,,,,0.0,,,,,,CID1584445,COc1ccccc1N1CCN(/N=C/C=C\c2ccco2)CC1
+0.0,,,,,,,,,,,,,,0.0,0.0,0.0,CID649169,COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1
+,,,,,,,,,,,,,,0.0,,,CID1264335,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1
+0.0,,,,,,,,,,,0.0,,,,0.0,,CID239940,O=C(NCc1ccco1)Nc1ccc(Br)cc1
+,,,,,0.0,,,,,,,,,,,,CID5341874,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O
+,,,,,,,,,,,,,0.0,,,,CID2086062,C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1
+,,,,,,,0.0,,,,,,,,,,CID16048558,COC1=CC(=O)OC(/C=C/c2ccccc2)C1
+,,,,,,,,,,,,,0.0,,,,CID2151648,Cc1ccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CCN(C)CC3)cc1
+,,,,,0.0,,,,,,,,,,,,CID2201819,COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OC)c3OC)C2=O)cc1
+0.0,,,,,0.0,,0.0,,0.0,0.0,0.0,,,,0.0,0.0,CID1320461,Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1
+,,,0.0,,,0.0,,0.0,,,,,,0.0,0.0,,CID649563,Cc1ccc2oc(=O)n(CCCOc3ccccc3)c2c1
+0.0,0.0,0.0,0.0,,,,0.0,,,0.0,0.0,,,,0.0,,CID2169492,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccn2)CC1
+,,,,,,0.0,,,,,,,,,,0.0,CID656006,CN(C)c1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2441168,COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
+,,,,,,,,0.0,,,,,,,,,CID1147139,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1ccc(Br)cc1
+,,,,,,,,,,,,,,0.0,,,CID2128982,COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-]
+,,,,0.0,0.0,,,,,,,,,,0.0,,CID2368122,C(=N/n1cnnc1)\c1cn(-c2cccs2)nc1-c1ccccc1
+,,0.0,,,,0.0,,,,,,,,,,,CID2116215,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cc(C)oc3C)c2)c1
+0.0,0.0,,0.0,,0.0,,,,,,,,,0.0,,,CID3240733,COc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
+,,,0.0,,,0.0,0.0,,0.0,,,,,,,0.0,CID2944332,COc1ccccc1OCCNC(=O)c1ccccc1C
+0.0,,0.0,,,,,0.0,,,,,,,,0.0,,CID5308913,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1
+0.0,,,0.0,,,,,,,0.0,,,,0.0,0.0,0.0,CID661319,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
+,,,,,0.0,,,0.0,,,,,,,,,CID2062920,O=C(CSc1nnnn1-c1ccccc1)NCc1cccs1
+,,,,,,,,,,,,,,,,0.0,CID1378417,CCCN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
+,,,,,,,,,0.0,,,,,,,,CID1580733,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3
+0.0,0.0,0.0,,,,,,,,0.0,,,,,,,CID1247760,CCSc1nnc(NC(=O)c2cc(C)on2)s1
+0.0,,,,0.0,,,,,,,,,,,,,CID993869,COC(=O)c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1
+,,,,0.0,,,0.0,,,,,,,,,0.0,CID825459,O=C1c2ccccc2C(=O)N1c1ccccc1S(=O)C(F)(F)F
+,,,,,,,,0.0,0.0,,,,0.0,0.0,,,CID738157,COc1ccccc1NS(=O)(=O)c1cccs1
+,,,,,,,,0.0,0.0,,,,,,,,CID826247,COc1cc(-c2ccccc2)nc2ccccc12
+,,,,,,,,0.0,,,,0.0,,,,,CID2997579,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
+,,,0.0,,,,,,,,,,,,,,CID3239362,Cc1cccc(C)c1NC(=O)C1(N2CCN(C(=O)c3ccco3)CC2)CCCCC1
+,,,,,,,,,0.0,,,,,,,,CID648151,O=C(CCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1
+,0.0,,,,,,,,,,,,,,,,CID3239437,Cc1cc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2cc1C
+,,,,,,,,,,,,,,0.0,,,CID3578049,Nc1ncc(CCN2CCOCC2)c(-c2ccc(F)cc2)n1
+,,0.0,0.0,0.0,,0.0,,0.0,,0.0,,0.0,,,,0.0,CID2998068,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1
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+,,,,,0.0,,,,,,,,,,,,CID825193,CCCc1c(O)n(-c2ccccc2)c2ccccc2c1=O
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+,,,,,,,,,,,,,0.0,,,,CID2539690,COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
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+,0.0,,,0.0,,,,,,,,,,,,,CID2985000,CN1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1
+,,,,,0.0,,,,0.0,,0.0,,,,0.0,,CID3238705,CCc1cccc(NC(=O)Cn2cccc2)c1
+,,,,,,,,,0.0,,,,,,,,CID5770393,CCOC(=O)C(C)SC1=NN/C(=C2/C=CC=CC2=O)N1c1ccc(C)cc1
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+,,,,,,,,,,,,,,,,0.0,CID715549,COc1oc(-c2ccccc2)nc1C(F)(F)F
+,0.0,,,,,,,,,,0.0,,,,0.0,0.0,CID2201162,CCCc1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
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+,,,,,,,,,,0.0,,,,,,,CID1448509,CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)c2ccccc2c1=O
+0.0,0.0,,,0.0,0.0,,,,0.0,,,,,0.0,,,CID1264470,CCn1c(SCC(=O)OC(C)C)nnc1-c1cccc(Cl)c1
+0.0,,,,0.0,,0.0,,,,,,,,,,,CID658383,CC(=O)Nc1nc2ccccc2n1Cc1ccccc1C
+0.0,,,,,,0.0,0.0,,,,,,,,0.0,0.0,CID665522,CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
+,,,,,,,,,,0.0,,,,,0.0,,CID2916375,CC1(C)NC(=O)N(CC(O)CNC23CC4CC(CC(C4)C2)C3)C1=O
+,,0.0,,,,,0.0,,,,,,,,,,CID2788138,CCCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O
+,,0.0,,,0.0,,,,,,,,,,,,CID2551422,Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1
+0.0,0.0,,,0.0,0.0,,,,,,0.0,,,,,0.0,CID2983872,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
+,,,,,,,,,,0.0,,,,,,,CID9550901,CC1=C(C(=O)OC2CCCCCCC2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1
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+,,,,0.0,,0.0,,,,0.0,0.0,,,,,,CID645355,O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
+,,,,,,,0.0,,,,,,,,0.0,,CID3236065,CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1
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+0.0,,,,,,,0.0,0.0,,,0.0,,,,,0.0,CID2218157,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
+,,,,,,,0.0,0.0,0.0,,,,,,,0.0,CID646458,COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)cc1OC
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+,0.0,0.0,0.0,,,,,,,,,0.0,,0.0,,,CID744029,COCc1cc(C)nc(Nc2ccc(C)cc2C)c1C#N
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+,,,,,,,,,,,,,,0.0,,,CID1713041,O=C(N/N=C/c1cccs1)C(=O)Nc1cccc(Cl)c1
+,,,0.0,,,,0.0,,,,,,,,,,CID866476,Cc1cccc(-n2ncc3c(Nc4ccc(F)cc4)ncnc32)c1
+,0.0,,,,,,,,,,,,,,,,CID3238304,CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O
+,,,,,,,,0.0,,,,,,,,,CID1009725,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
+,,,,,,,,,,0.0,0.0,,,,,,CID1151937,CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
+,,,,,,,,,,,,0.0,0.0,,,,CID666266,COc1ncnc2c1oc1nc(C(C)C)c3c(c12)CC(C)(C)OC3
+,0.0,,0.0,,,,,0.0,,0.0,,0.0,,,,,CID656248,COCCCN(C(C)=O)c1nc(-c2ccc(OC)cc2)cs1
+,,,,,,,,,,,,,,,0.0,,CID1377053,CCN1CCN(Cc2ccc(C)cc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID848257,COc1ccccc1CNC(=O)c1ccc(Br)o1
+,,0.0,0.0,,,0.0,,,,,,0.0,,,,,CID309333,CCOC(=O)CSc1nc(=O)cc(N)[nH]1
+,,,,,,,,,,,,,0.0,,,,CID814519,S=c1nc[nH]c2c1[nH]c1ccccc12
+,,,,,,,,0.0,,0.0,,,,,,,CID702038,N#Cc1c2c(c(NCc3cccnc3)n3c1nc1ccccc13)CCC2
+,,,,,,,,,0.0,,,,,,0.0,0.0,CID2876347,CN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
+,,,0.0,,,,0.0,,0.0,0.0,,0.0,,,0.0,,CID651365,CCCCn1c(SCC(N)=O)nnc1-c1ccco1
+,,,,,,,,,,,,,,0.0,,,CID12005331,Cc1c(CNC2CCCC(C)C2C)c(C(=O)O)c(C)n1Cc1ccccc1
+,,0.0,,,,,,,,,,0.0,,,,,CID954417,CCOc1ccccc1N1Cc2cc(C)c(C)cc2C1
+0.0,,,,,,,,,,,,,,,,,CID3245293,CCN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1
+0.0,,,,0.0,,,0.0,0.0,,,0.0,,,,,0.0,CID3237939,COc1ccc(C)cc1NC(=O)c1cc2cc3ccc(C)cc3nc2o1
+,,,,,,,0.0,,,,,,,,,,CID3237605,CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1
+,,,,,,0.0,,,,,,,,,,,CID4453920,CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C
+,,0.0,,,,,,,,,,,,,,0.0,CID3238620,CC1CCC(NC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)CC1
+,0.0,,,,0.0,0.0,0.0,,,,,0.0,,0.0,,,CID664218,COCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
+,,,,,,,,,,,,,0.0,,,,CID9550757,CCOc1ccc(CCNC(=O)c2cc3ccccn3n2)cc1OCC
+,,,,,,,,,0.0,0.0,,,,,,,CID829984,O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
+,,,,,,0.0,,,,,,,,,,,CID5765852,CN1/C(=C\C(=O)c2ccco2)c2ccccc2CC1(C)C
+,,,,,,,,,,,,,0.0,,,,CID4321955,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
+,,,,,,,,,0.0,,,,,,,,CID804801,COc1cccc(NC(=O)c2ccc3snnc3c2)c1
+,,,,,,,,,,,,,0.0,0.0,,,CID2362313,COc1ccc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1
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+,,,,0.0,,,,0.0,,,,,0.0,,,,CID2586512,CCn1c(SCC(=O)c2cccs2)nnc1-c1cccs1
+,,,,,0.0,0.0,,,,,,,,,,,CID5389052,CCCn1c(N/C=C2\C=C(OC)C=CC2=O)nc2ccccc21
+,,,0.0,,,0.0,,,,,,0.0,,,,,CID716897,CCCc1cc(=O)nc(SCC(N)=O)[nH]1
+,,,0.0,0.0,,,,0.0,,,,0.0,,0.0,,,CID652003,O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCO2
+,,,,,,,,,,,,,0.0,,,,CID2411025,COc1ccc(OC)c(C(=O)COC(=O)c2cccnc2Cl)c1
+,,,,0.0,,,,,,,,,,,,,CID2908822,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1
+,,,,,,,,,,0.0,0.0,,,,,,CID3095302,CC(=O)NC1=NN(C(C)=O)C(C)(CS(=O)(=O)c2ccc(C)c(C)c2)S1
+,,0.0,,0.0,0.0,,,,0.0,,,0.0,,,,,CID656122,COc1ccc2nc3sc(C(=O)NCc4cccs4)c(N)c3cc2c1
+,,,,,,,0.0,,,,,,,,,,CID3243854,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
+,,,,,,,,0.0,,,,0.0,,,0.0,0.0,CID3241234,O=C(Nc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2
+,,,,,,,,,,,,,0.0,,,,CID2249491,C=C(C)CNC(=S)NNC(=O)c1ccc(Br)cc1
+,,,,,,,,,,,0.0,,,,,,CID5108589,COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(C)C)cc1
+0.0,,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,,,,,,CID3237291,O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccco1
+,0.0,,,,,,,,,,,,,,0.0,,CID4315814,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(=O)cc(C)[nH]2)s1
+,,,,,0.0,,,,,,,,,,,,CID720253,CCOc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)cc1
+,,0.0,,,,,,,0.0,,,,0.0,,,,CID972610,Nc1nnc(SCc2ccc(F)cc2Cl)s1
+,,,0.0,,,,0.0,,,,,0.0,,,,,CID970768,COc1ccc(OC)c(NC(=O)NCc2ccc(F)cc2)c1
+,,,,,,,,,0.0,,,,,,,,CID3553484,COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2
+,,,,,,,,,,,0.0,,,,,,CID656116,Cc1cc(NC(=O)C2C3C(=O)N(CCC(C)C)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1
+,,,,,,,,,,0.0,,,0.0,,,,CID2975592,CSc1ccccc1C(=O)NCCSc1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID2885971,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2769287,O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1
+,,,,,0.0,,,,,,,,,0.0,,,CID66346,COc1cc(C(=O)O)ccc1OC(C)=O
+,0.0,,0.0,0.0,0.0,0.0,,,,,,0.0,,,,,CID747646,CC(C)c1ccc(NC(=O)c2cccnc2)cc1
+,,,,,0.0,,,,,,,,,,,,CID4065173,Cc1nc2c(n1C1CCCCC1)C(=O)c1ccccc1C2=O
+0.0,,,0.0,,,0.0,,0.0,,0.0,,0.0,,,,,CID54710,Cc1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
+,,,,,,,,,,,,,,0.0,,,CID1228378,CCOc1ccccc1C(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl
+,,0.0,,0.0,0.0,0.0,,,,,,,0.0,,,0.0,CID2171062,CC(C)(CNC(=O)c1cccs1)CNC(=O)c1cccs1
+,,,,,,,0.0,,,,,,,,,,CID652651,CCN1CCN(CCC(=O)Nc2ccccc2OC)CC1
+,,,,0.0,,0.0,,,0.0,,,,0.0,,,,CID3241910,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCOCC3)cc2s1
+0.0,,,,,,,,,,,0.0,,,,,,CID5308016,N#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21
+,0.0,,,,,,0.0,,,,0.0,,,,,,CID3237153,CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
+0.0,,,0.0,,,,0.0,,,,,0.0,,,,,CID3404474,O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Cc2ccccc2)cc1
+,,,,,,,,,,,,,0.0,,,,CID680713,CCOC(=O)NC1(Nc2ccc(C)cc2)Oc2ccccc2O1
+,,,,,,,,,,,,,,0.0,,,CID3184571,Nc1ccc(-n2nnnc2CN2CCOCC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1102123,CCOC(=O)c1cocc1C(=O)Nc1ccccc1C(=O)O
+,,0.0,0.0,0.0,,,,,,,,0.0,,0.0,,,CID2858178,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1
+,0.0,,0.0,,,,,,0.0,,,,,,0.0,0.0,CID2967125,CCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccc(Cl)cc1
+,,,,,,,0.0,,,,,,,,,,CID5389168,COC(=O)c1ccc(NC2=N/C(=C3\C=CC=CC3=O)NC(C)=C2)cc1
+,,,,,,0.0,,,,,,,,,,,CID666263,Cc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1
+,,,0.0,,,,0.0,,,,,,,,0.0,,CID44939,CN(C)C(=O)Oc1ccc(OC(=O)N(C)C)cc1
+,,,,,,,,,,,0.0,,,,,,CID2954370,CC(C)NC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2
+,,,,0.0,,,,,,,,0.0,0.0,0.0,,,CID2222075,CSc1nsc(SCc2ccc(F)cc2)n1
+,,,,,,,,,,,,,,0.0,,,CID900707,O=C(NCc1ccccc1)c1nc2ccccc2s1
+,,,,,0.0,,0.0,,,,,,,,,,CID5309935,CCN(CCNC(=O)Cn1c(=O)sc2ccccc21)c1ccccc1
+0.0,,,,0.0,,,,,,0.0,,,,,0.0,,CID654645,CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID2130285,Cc1cccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)c1
+,,,0.0,,,,0.0,,0.0,,,0.0,,,0.0,,CID1082993,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1
+0.0,,,,,,,0.0,0.0,,,0.0,,,,0.0,,CID895458,COc1ccc(CN(C(C)=O)c2cccc(C)c2C)cc1
+,,0.0,0.0,,,0.0,,0.0,,,,,,,,,CID2998994,O=C1c2ccccc2S(=O)(=O)N1CCOc1ccc(F)cc1
+0.0,,,,0.0,,,0.0,,,,,0.0,,,,0.0,CID664984,CC(C)(C)OC(=O)N1CCCC1c1nnc(SCc2ccccc2F)o1
+,,,,,0.0,,,,,,0.0,,,,0.0,0.0,CID3241838,CC12CC(NC(=O)N1Cc1ccccc1)c1ccccc1O2
+,,,,,,,,,0.0,,,,,,,,CID15723,OC(c1ccccc1)(c1ccccc1)C1CCNCC1
+,,,,,,,,,,,,,,,0.0,,CID2232178,CCCCOc1ccc(C(=O)NC)cc1
+,,,,,0.0,,,,,,,,,,,,CID3754981,COc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1O
+,,,,,0.0,,,,,0.0,0.0,,,,,,CID2877325,c1ccc(Sc2ncnc3c2oc2ccccc23)cc1
+,,,,,,,,,,,0.0,,,,,,CID5121980,CC1CC(C)CN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)C1
+0.0,,0.0,,,,,,,,,,,,,0.0,0.0,CID650937,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1C
+,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,,,,0.0,0.0,CID659725,O=c1[nH]c2ccccc2nc1Cc1ccccc1
+0.0,0.0,,,,,,,,,,,,,,0.0,,CID2113028,COC(=O)c1ccc(CSc2nnnn2-c2ccccc2)o1
+0.0,,,0.0,,,,,,0.0,,,,0.0,,,,CID2997651,Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)no1
+,,,,,,,,0.0,,,,,0.0,,,,CID2142239,Cn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
+0.0,,,,,,,,,,,,,,,,0.0,CID878731,O=C1CCCc2c1[nH]c1c(Br)cccc21
+,,0.0,0.0,,,0.0,,,,,0.0,0.0,,,,0.0,CID2171776,CCS(=O)(=O)N1CCN(c2cccc(C)c2C)CC1
+,,,,,,,,,,,,,,0.0,,,CID16187862,O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1ccccn1
+0.0,0.0,,0.0,0.0,0.0,,,,,,,0.0,,,,0.0,CID2837949,CSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
+,,,,,,,,,,,,,,0.0,,,CID3133635,COc1cccc(/C=N/Nc2nc3ccccc3n3cnnc23)c1
+,,,,,,,,,,,,,,0.0,,,CID759315,S=c1nc(-c2ccccc2)oc2c1CCCC2
+,,,0.0,,,0.0,0.0,,,,0.0,0.0,,,,,CID394328,COC(=O)c1c(C#N)c(N)nc2c1CCC2
+0.0,,,,,,,,,,,0.0,,,,,,CID649623,CCc1ccc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)cc1
+,,,,0.0,,,,0.0,,,,0.0,,,,,CID2366220,O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1)N1CCCCC1
+,,,,,,,,0.0,,0.0,,,,,,,CID1820279,O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)NCc1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID903405,Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1
+,,0.0,,0.0,,,,,,,,,0.0,,,,CID666928,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccncc1
+,0.0,,,0.0,,,0.0,,,,,,,,0.0,,CID3236366,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1
+0.0,0.0,,0.0,0.0,,,,,,0.0,,,,,,,CID647572,Cc1ncsc1C(=O)NCc1ccc(N2CCCC2=O)cc1
+,,,,0.0,,,0.0,,,,,,,,0.0,,CID2233251,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1
+,,,,,,,,,0.0,,,,,,,,CID5929177,O=C1/C(=C\Nc2ccccc2)CCN1c1ncccn1
+,,,,0.0,,,,,0.0,,,,,,,,CID648855,CC(C)C(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1
+,,,,,,,,,,,,,0.0,,,,CID1261800,O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
+,,,,,0.0,,,,,,,,,,,,CID4586733,CCCC(=O)Nc1sc(C)c(-c2ccc(C(C)CC)cc2)c1C#N
+0.0,0.0,0.0,0.0,0.0,,,,,,,,,,,,0.0,CID1247720,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cccs1
+,,,,,0.0,,0.0,,,,,,,,,,CID644588,CC1Cc2ccccc2N1C(=O)CSc1ncccc1C(=O)O
+,,,,,,,,,,,,,0.0,,,,CID16191698,COc1ncccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1
+,,,,,,,,,,,,,0.0,,,,CID220272,CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
+,,0.0,0.0,,,0.0,0.0,,,,,,,,,,CID3242199,COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(OC)c1
+,,,,,0.0,,,,,,0.0,,,,,,CID5506186,CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
+,,,,,,,,,,0.0,,,,,,,CID2187354,CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
+,,,0.0,,,0.0,,,0.0,0.0,,,,,0.0,,CID79419,CC(=O)Nc1cc(-c2ccccc2)ccc1O
+,,,,,0.0,,,,,,,,,,,,CID702953,O=[N+]([O-])c1cccc(-c2noc(CCc3ccccc3)n2)c1
+0.0,,,,,0.0,,,,,,,0.0,,0.0,0.0,,CID2083748,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCCc2ccccc21
+,,0.0,,,,,,0.0,,,,0.0,,,,0.0,CID2117031,Cc1noc(C)c1COC(=O)CCc1nc(=O)c2ccccc2[nH]1
+,,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,,,0.0,CID2977461,COc1ccc(C(=O)CSc2nnc(C(CO)NC(=O)c3ccc(OC)cc3)n2C)cc1
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+,0.0,,,,,,,,0.0,,0.0,,,,,,CID654639,CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1
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+,,,,,,,,,,,,,0.0,,,,CID1074920,O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1
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+,,,,,,,,,,,0.0,,,,,,CID1345914,Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1
+,0.0,,,0.0,,,0.0,,0.0,,,,,,0.0,,CID662843,COc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC
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+,,,,,0.0,,,,,,,,,,,,CID1584696,COCCOC(=O)c1c(C)oc2ccc(OCc3cccc(F)c3)cc12
+,,,,,0.0,,,,,,,,,,,,CID5767878,O=[N+]([O-])c1ccc2nc(/C=C/c3ccc(Cl)cc3)[nH]c2c1
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+0.0,,,,,,,0.0,,,,,,,,,,CID3457556,CCOc1ccc(C2C(C(=O)NC)=C(C)Nc3nc4ccccc4n32)cc1OC
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+,,,,,0.0,,,0.0,,,,,,,,,CID5307298,COc1ccc(CCNC(=O)c2cc3ccccn3n2)c(OC)c1OC
+,,0.0,0.0,,,,,,,,,,,,,,CID647170,COc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2F)c1
+,,,,,,,,,,,,,,0.0,,,CID4662395,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1
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+,,,,,,,,,,,,,,0.0,,,CID753141,Cc1cc(C(F)F)nn1CC(=O)N1CCSCC1
+0.0,,,,0.0,,,,,,,,,,,,,CID3245740,CCOC(=O)c1c(C)c(C(=O)NC2CCCCC2)c(C)n1CC
+0.0,0.0,,,0.0,,0.0,,,,0.0,,,,,,,CID3245003,O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1
+,,,,,,,,,,,,,,0.0,,,CID3738180,N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1
+,0.0,0.0,0.0,,,,,,,,,,,,0.0,,CID3239827,Cn1c(C(=O)NCc2ccccn2)cc2c(=O)n3ccccc3nc21
+,,,,,,,,0.0,,,,,,,,,CID383569,CCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F
+,0.0,,,,,,,,0.0,,,0.0,,,0.0,0.0,CID1091399,CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
+,,,,,,,0.0,,,,,,,,,,CID5389287,COC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1013515,Cc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1
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+,0.0,,,,,,0.0,,,,,,,,,,CID5424890,CNC(=O)c1ccccc1N/C(O)=C1/C(=O)NC2=C(CCCC2)C1=O
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+,,,,,0.0,,,,,,,,,,,,CID2889565,COC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1
+,,,,,0.0,,,,,,,,,,,,CID734307,Clc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
+,,,,,,,,,0.0,,,,,,,,CID2950426,c1ccc(CC2CCN(c3nc(N4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1
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+,,,,,0.0,,,,,,,,,,,,CID845590,CN(C)c1cccc(C(=O)Nc2ccncc2)c1
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+,,,,,,,,,,,,,0.0,,,,CID6096216,Nc1ccc2oc(-c3ccccc3Cl)cc(=O)c2c1O
+,0.0,,0.0,,,,,,,,,,,,,,CID664488,N#Cc1nc(Cc2ccccc2)oc1N1CCC(C(N)=O)CC1
+0.0,,,,,0.0,0.0,,,,,,0.0,,,,,CID649280,COc1ccc(Cn2nnnc2C(C(C)C)N(Cc2ccco2)Cc2cccs2)cc1
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+,0.0,0.0,,,,,,,,,,0.0,,,,,CID646510,CCn1c(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)nc2ccccc21
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+,,,,,0.0,,,,,,,,,,,,CID2879073,CCOC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
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+,,,,,,,,0.0,,,,,,,,,CID2849148,COC(=O)CCCCC1SCC2NC(=O)NC21O
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+,0.0,,,,,0.0,0.0,,0.0,0.0,0.0,,,,,,CID659397,C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
+,0.0,0.0,,0.0,,,,,,,,,,,,,CID3236254,c1ccc(N2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1
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+0.0,0.0,,,,,,0.0,,,,,0.0,,,,,CID3244331,CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1
+,0.0,,0.0,0.0,0.0,,,,0.0,,0.0,,,,0.0,0.0,CID3157429,Cc1nnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)s1
+,,,,,,,,,,,,,,0.0,,,CID694476,O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
+,0.0,,0.0,,,,,,,,0.0,,,,,,CID672551,Cc1cc(C)c(S(=O)(=O)Nc2ccc[nH]c2=O)c(C)c1
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+,0.0,,,,,,,,0.0,0.0,0.0,,0.0,,,,CID654696,CCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
+,,,,,,,,,,0.0,,,,,,,CID655997,CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21
+,,,,,0.0,,0.0,,,,,,,,,,CID5552247,CCN(CC)CCCN/C(O)=C1/C(=O)NC2=C(CCCC2)C1=O
+,,,,,,,,,,,,,0.0,,,,CID2400422,O=C(O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
+,,,,,,,,,,,,,0.0,,,,CID2841562,CC(C)(Cl)C1Cc2cc3ccc(=O)oc3cc2O1
+,,,,,,,,,,,,,,0.0,,,CID882705,Cc1cccc(OCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1
+,,,,0.0,,0.0,,,,,0.0,,,,,,CID2086934,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3sccc3C#N)[nH]c2c1
+,,,,,0.0,,0.0,,,,,,,,,,CID2997771,CC1CCCC(NC(=O)COC(=O)Cc2cn3ccsc3n2)C1C
+,,,,,,,,,,,0.0,,,,,,CID9550743,Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NCc1ccco1
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+,,,,,,,,0.0,0.0,,,,,,,,CID711749,Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
+,,,,,,,,,,,,,0.0,,,,CID848781,Cc1c(Cl)c(=O)oc2cc(OC(C)C)ccc12
+,,,0.0,,,,,,0.0,,,0.0,,,,0.0,CID539696,CCCC1CC(C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O
+,,,,,,,,,,,,,,0.0,,,CID243064,CC1C(Br)C(=O)NC(=O)N1Cc1ccccc1
+,,,,,0.0,,,,,,,,,,,0.0,CID664402,COc1ccc(CNC(=O)C2CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
+,0.0,,,,,,,0.0,,,,0.0,,,,,CID2967064,Cc1nnc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)s1
+0.0,0.0,,,0.0,,,0.0,,,,,,,,0.0,0.0,CID3236912,CCOc1ccccc1C(=O)N1CCN=C1SCc1cccnc1
+,,,,,,,,,,,,,0.0,,,,CID3158965,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC#N
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+,,,,,,,,0.0,,0.0,,,,,,,CID3239475,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1
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+,0.0,0.0,,,,0.0,,,,,,0.0,,,0.0,,CID2947960,COC(=O)Cc1cc(=O)nc(N/C(=N/C(=O)c2ccccc2)Nc2ccccc2C)[nH]1
+,,,,,,,,0.0,,0.0,0.0,,,,0.0,0.0,CID2962238,O=C(NCCCn1ccnc1)C1CC(c2cccc(Br)c2)=NO1
+0.0,0.0,,,,,,,,,,,,,,,,CID5307108,O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc2N1
+,,,,,,,,,,,,,,0.0,,,CID999211,O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
+,,0.0,0.0,,,,,,,,,,,,,,CID5389711,O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12
+,,,,,,0.0,,,,,0.0,,,,,,CID971922,CCOc1ccc(NC(=O)N2CCN(CC)CC2)cc1
+,,,,,,,,,,,,,0.0,,,,CID700956,Cc1cc(=O)nc(-n2ncc(C#N)c2N)[nH]1
+,0.0,,,,,,,0.0,,,0.0,,,,,0.0,CID2531505,Cc1csc(OCc2ccc(C#N)cc2)n1
+,,,,,0.0,,,,,,0.0,,,,,,CID1475674,COc1ccc(Oc2nc(C)cc(C)c2S(C)(=O)=O)cc1
+,,,0.0,,,,,0.0,,0.0,0.0,,,,,,CID742176,Cc1nc2ccccc2c(=O)n1CCCn1ccnc1
+,,0.0,,0.0,0.0,,,,0.0,,,,,,,0.0,CID663469,CC1CCCCN1C(=O)NC(Cc1ccccc1)C(=O)O
+,,0.0,,,,,,,,,0.0,,,,,,CID934512,Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12
+0.0,,0.0,0.0,,,,,,0.0,0.0,,0.0,0.0,,0.0,0.0,CID2875653,CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Cl)cc1
+,,,,,0.0,0.0,0.0,,0.0,0.0,,,,0.0,0.0,,CID661605,CC(C)Cc1nc(N2CCCCC2)c(C#N)c2c1CCC2
+,0.0,,,0.0,,,,,0.0,,,0.0,,,,,CID815932,Cc1ccc(SCC(=O)NCc2ccco2)cc1
+,,,,,,,,,,,,,,0.0,,,CID3378801,CCOC(=O)C1=C(N)OC(CCl)=C(C#N)C1c1ccsc1
+,,,,,,,,,,,,,0.0,,,,CID4406476,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccn2)cc1
+,,,,,,,0.0,,,,,,,,0.0,,CID5308604,CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc3c(c2)OCO3)CC1
+,,,,,0.0,,,,,,,,,,,,CID1016301,Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
+,,,0.0,,,,0.0,,0.0,,0.0,,,,,,CID654747,N/C(CN1CCCC1=O)=N\O
+0.0,,,,,,0.0,,,,,,0.0,,,,,CID4164429,CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2
+,,,,,0.0,,,,,,0.0,,,,,,CID2574922,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2ccccc2[nH]1
+,,,,,,,,,,,,,0.0,,,,CID4432356,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)ccc1C
+,,0.0,,,,0.0,,,,,,,,0.0,,0.0,CID666594,C#CCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21
+,,,,,,,0.0,,,,,,,,,0.0,CID2167108,O=C(CCSCCC(=O)N1CCCC1)N1CCCC1
+,,,0.0,,,,,,,,0.0,,,,,,CID3242248,Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)cc1
+,,,,,,,,0.0,,,,,,,,,CID1798711,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
+,,,,,,,,0.0,,,,,,,,,CID659695,CC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F
+0.0,,,,,,,,,,,,0.0,,,,,CID5307604,Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1
+0.0,0.0,,0.0,,0.0,,,0.0,,0.0,,,,,0.0,0.0,CID1013698,CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C
+,,0.0,,,,,0.0,,,,,,0.0,,,,CID866921,COc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1
+,,,,,,,,,0.0,0.0,,,,,,,CID1004501,COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1
+,,,,,0.0,0.0,,,,,,0.0,,,,,CID2890938,CCCC(C)C(=O)NCc1ccccc1OC
+,,0.0,0.0,,,,,0.0,0.0,0.0,,,,,0.0,,CID894605,COC(=O)Nc1ccc(OCc2ccccc2)cc1
+,,0.0,,,,,,,,,,,,,,,CID969605,O=C(CCNc1ccc(F)cc1)c1ccco1
+,0.0,0.0,,,,,0.0,,,,,,,,,0.0,CID3241021,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
+,,,,,,,,,,,0.0,,,,,,CID9661043,COc1ccccc1NC(=O)C/C(N)=N/O
+,,0.0,,,,,0.0,,,,,,,,,,CID2856210,CC1=C(C#N)C2C(/C1=N/O)C2(C)C
+,,,,,0.0,,,,,0.0,,,,,,,CID5771347,O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1
+,0.0,,,,,,,,,,,,,,0.0,,CID2999775,Nn1c(SCc2cn3ccsc3n2)nnc1-c1ccncc1
+,0.0,,,0.0,,0.0,,,0.0,,,,,,,,CID973174,Cc1nc(N)sc1-c1csc(N(C)c2ccc(O)cc2)n1
+,,,,,0.0,,,,,,,,,,,,CID532158,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
+,,,,,,0.0,,,,,,,,,,,CID4232003,CCOC(=O)c1sc2nc(NC(=O)COc3ccccc3)sc2c1C
+,,,,,,,,,,,,,0.0,,,,CID2943667,COc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1
+,0.0,,0.0,,,,,,,0.0,,,,,,,CID649890,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1
+,,,,,,,,0.0,0.0,,0.0,,,,,,CID279619,Oc1ccc(CN2CCCCC2)c2cccnc12
+,,,,,,,,,,,,,0.0,,,,CID4197881,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2
+,,,,,,,,,,,,,0.0,,,,CID4002431,Oc1c(C(Nc2nccs2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
+,0.0,,,,,,,,,,,,,,,0.0,CID5310299,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCCc1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID992304,COc1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
+,,,,,0.0,,,,,,,,,,,,CID1737582,Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)NC2=S)cc1
+,,,,,,,,0.0,,0.0,,,,,,,CID3332606,CC1CCc2nc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2C1
+,0.0,0.0,,,,,,,,0.0,,,,,1.0,,CID2881578,CC(C)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21
+,,,,,0.0,,,,,,,,,,,,CID685759,O=C(COc1cccc2ccccc12)N1CCN(c2ccccc2)CC1
+0.0,,,0.0,,,0.0,,,,,,,,0.0,0.0,0.0,CID805087,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
+,,,,,,,,,,0.0,,,,,,,CID1136376,Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2
+0.0,,0.0,,,,,,,,0.0,,,,,,0.0,CID665959,Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2)n(C)c1=O
+,0.0,0.0,,,,,,0.0,,,,,,,,,CID5307764,O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCCC1=O
+,,,0.0,,,,,,,,,,,,,0.0,CID2867524,C=CCc1ccc(OCC(O)COCC)c(OC)c1
+,,,,,,0.0,,,,,,,,0.0,,,CID5310048,O=C(O)C1CCCCC1C(=O)NCc1cn2ccccc2n1
+,,,,,,,,,,,0.0,,,,,,CID749737,CCOc1ccccc1NC(=O)/C=C/C(N)=O
+,,,,,,,,,0.0,,,,,,,,CID3230989,COCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1
+,,,,,,,,,0.0,,,,,,,,CID745205,N#Cc1cnc2sc3ccccc3n2c1=N
+,,,,,,,,,,,,,0.0,,,,CID9552044,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1C
+,,,,0.0,,,,0.0,,0.0,,,,,,,CID3237384,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1
+,,,,0.0,,,,,,,,,,,,,CID2102041,O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1
+,,,,0.0,,,,,,,,0.0,,,,,CID2999529,CCn1nc(C(=O)OCC(=O)N2c3ccccc3CC2C)c2ccccc2c1=O
+,,,,,,,,,,,,,,0.0,,,CID2767335,Nc1nc2nccc(-c3ccccn3)n2n1
+,,,,,0.0,,,,,,,,,,,,CID2951140,CCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1
+,,,,,0.0,,,,,,,,,,,,CID3537566,CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1
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+,,,,,,,,,,,,,0.0,,,,CID1481527,Cc1onc(-c2ccccc2Cl)c1C(=O)OCc1cnc(Cl)s1
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+,,,,,,,,,,,,,,0.0,,,CID5008898,CCCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1
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+,,0.0,,,,,,,,,0.0,,,,,,CID661122,Cc1ccc(-n2ncc3c(N4CCCC4)ncnc32)c(C)c1
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+,,,,,,,,,,,,,,0.0,,,CID6617687,COc1ccccc1NNC(=O)C(O)(c1ccccc1OC)c1ccccc1OC
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+,,,,,,,,,,,,0.0,,,,,CID3245089,CCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F
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+,,0.0,0.0,,,,0.0,,,,,0.0,,,,,CID5309933,O=C(NCc1ccco1)C1CCN(c2ccc(N3CCOCC3)nn2)CC1
+,,,,,,,,0.0,,0.0,,,,,,,CID3785714,Cc1nc(-c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cs1
+,0.0,,,,,,,,0.0,,0.0,,,,,,CID891582,Cc1cccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)c1
+,,,,,,,,,,,,,,,,0.0,CID5389754,CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1cccnc1
+,,,,,,,,,,,,,0.0,,,,CID2953142,COC(=O)C(C)(C)C1c2cc(Br)ccc2OC(=O)C1C(=O)c1ccco1
+,,,,,,,,,,0.0,,,0.0,,,,CID1079879,CC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C
+,,,,,,,,,,,,,0.0,,,,CID3129938,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)N1CCCC1
+,0.0,0.0,,,,,,,,,,,,,,,CID3238427,Cc1nn(C(=O)c2cccnc2)c(C)c1C
+,,,,,0.0,,,,,,,,,,,,CID2571788,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccc(F)cc2)CC1
+,,,,,,0.0,,0.0,,0.0,,,,,,,CID1258047,Nc1nn(S(=O)(=O)c2cccc3nsnc23)cc1-c1ccc(Br)cc1
+,,,,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,,CID787442,COc1ccc(N2C(=O)CCC(C(C)=O)=C2C)cc1
+,,,,,,,,,,,,,,0.0,,,CID627678,Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12
+,,,,,,,,,,0.0,0.0,,,0.0,,,CID1179063,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1Cl
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+,,,,,,,,0.0,,,,,,,,0.0,CID25712,NC(=O)Nc1cccc(C(F)(F)F)c1
+,,,,,,,,,,,,,0.0,,,,CID4415535,CCNC(=S)NNC(=O)c1cc(C)on1
+,,,,,,,,,,,,,0.0,,,,CID1246204,CCOc1cccc2cc(C(=O)Nc3ccccc3-c3ccccc3)c(=O)oc12
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+,,,0.0,,,,,,0.0,0.0,0.0,,,,,,CID2878100,COCC(C)NC(=O)c1cccc(Cl)c1
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+,,,,0.0,0.0,,,,,,,,,,0.0,,CID658621,O=c1c2[nH]c3ccccc3c2ncn1CCC1=CCCCC1
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+,,,,,,,,,,,,,,,,0.0,CID3000092,CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O
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+,,,,,,,,,,,,,,0.0,,,CID9548398,CC(=O)C1=C(C)N(CC2CC2)C(=O)NC1c1ccc(Br)cc1
+,0.0,0.0,0.0,,,,0.0,,,,,,,,,,CID894113,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1
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+,,,,,,,,,,,,0.0,,,,,CID3238396,COCCN1Cc2cccc(C(=O)Nc3cc(OC)ccc3OC)c2C1=O
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+,0.0,,,,0.0,,,0.0,,0.0,,,,,,,CID3236114,CSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)C2c1ccncc1
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+,,0.0,,0.0,,,,,,,,,,,0.0,,CID4360678,Cc1cc2cc(CNC(=O)c3ccco3)ccc2n1C
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+,,,,,0.0,,,,,,,,,,,,CID3462007,Cc1ccc(/C=N/NC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
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+,0.0,,,,,0.0,,,0.0,0.0,,,,,,0.0,CID2213460,CCCOc1cccc(NC(=O)c2cc(C)oc2C)c1
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+,0.0,,,0.0,,,,,,,,0.0,,,,0.0,CID2133626,Cc1cc(F)ccc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
+,,,,,,,,,,,,,0.0,,,,CID3307843,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)cc2Cl)cc1OC
+,,,,,,,,0.0,,0.0,,0.0,0.0,,,,CID1833878,O=C1CCC(=O)N1CCCCCc1nc(-c2ccccc2)no1
+,0.0,0.0,,,,,,,,,,,,0.0,,,CID2235591,CS(=O)(=O)Nn1cnc2ccccc2c1=O
+,,,,,,,,,,,0.0,,,,,,CID665265,Cc1cc(OCc2nn[nH]n2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
+,,,,,,,,,,0.0,,,,,,,CID3173074,COCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
+,0.0,0.0,0.0,0.0,,,,,,0.0,,0.0,,,0.0,0.0,CID1080043,O=C(CSc1nc(=O)cc(-c2ccccc2)[nH]1)N1CCc2ccccc21
+,0.0,,,,,,0.0,,,,,,,,,,CID3242383,O=C(CN1C(=O)COc2ccccc21)N1CCN(c2ccccc2F)CC1
+,,,0.0,0.0,,,,0.0,0.0,,,0.0,,,,0.0,CID2908583,CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2
+,,,,,,,,,,,,,0.0,,,,CID804520,Cc1nc2ccc(NC(=O)N3CCCCC3)cc2nc1C
+,,,,,,,,,,0.0,,,,,,,CID1048505,Cc1c(-c2ccccc2)sc(Br)c1C(=O)N1CCOCC1
+,,,,0.0,,,,,,0.0,,,,,0.0,0.0,CID2997514,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cn2ccsc2n1
+,,,,,,,,,,,0.0,,,,,,CID1249436,CC(=O)Nc1ccc2c(c1)nc(CN1CCCC1)n2C
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+,0.0,,,,,,,,,,,,,,0.0,0.0,CID675022,CCOC(=O)N1CCN(C(=O)CSc2ccccc2)CC1
+,0.0,,,0.0,,,0.0,,0.0,,,0.0,,,0.0,,CID2841867,Cc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
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+0.0,,,,0.0,,,,,,0.0,,,,,,,CID1263560,O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1
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+,,,,,,,,,0.0,0.0,,,,,,,CID3160220,Cc1nn(C(C)CC(=O)O)c(C)c1C
+,,,,,,,,,,,,,,,,0.0,CID3000015,O=C1OCCC1Sc1nc2cc(Cl)ccc2o1
+0.0,,,,,,0.0,,0.0,,,0.0,,,,0.0,0.0,CID2126271,O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(N2CCOCC2)cc1
+0.0,0.0,,,,,,,0.0,0.0,0.0,,,,,0.0,,CID2943409,Cc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1
+,0.0,0.0,,0.0,,,,,,,,,,,,,CID1313208,COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
+,,,,,,,,,,0.0,,,,,,,CID5307927,Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCC(C)C4)CC2)c1
+,0.0,,,,,,,,,,,,,,,,CID3244455,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)c2cnccn2)cc1
+,,,,,0.0,,,,,,,,,,,,CID2867289,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
+,,,,,,,0.0,0.0,,,,,,,0.0,,CID1298423,COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID1326118,O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1
+,,,,,,,,,0.0,,,,,,,,CID2933626,CCC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
+,,,,,,,,,,,,,,0.0,,,CID790428,COC(=O)CNc1nc(Cl)nc(Nc2ccc(C)cc2)n1
+,,,,,,0.0,,0.0,,0.0,,,,0.0,0.0,0.0,CID2219371,Cn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21
+,,,,,,,,,0.0,,,0.0,0.0,,,0.0,CID2198447,CCOCC(=O)Nc1cc(OC)c(Cl)cc1OC
+,0.0,,0.0,,,0.0,,,0.0,,,,,,,,CID694197,CCC(C)(C)n1c(=O)[nH]c2c(c1=O)CCC2
+,,,,,,0.0,,,,0.0,,,,,,,CID5307846,COc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1
+,0.0,,0.0,,,,,,,,,0.0,,,0.0,,CID3239826,COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1
+,,,,,,,,,,,,,0.0,,,,CID2483550,CN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2
+,,,0.0,,0.0,,,,,,0.0,,,,0.0,,CID5308057,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21
+,0.0,,,,,0.0,,,,0.0,,,,,0.0,0.0,CID971995,CCSc1ccccc1C(=O)N1CCN(c2ccccc2F)CC1
+,,0.0,,,0.0,0.0,,,,,,0.0,,,0.0,,CID1102371,CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1
+,,,,,,,,,0.0,0.0,,,,,0.0,,CID3240986,Cc1cccc(-c2nc(CS(=O)CC(=O)NCCCSC3CCCCC3)c(C)o2)c1
+0.0,,,,,,,0.0,,,,,0.0,,,,0.0,CID3243771,CC(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
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+,,,,,,0.0,,,,0.0,,,,,,,CID4231396,CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID1361433,CCC(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1
+,,,,,,0.0,0.0,,,,0.0,,,,,,CID726119,Nc1c(-c2ccccc2)n[nH]c1-c1ccccc1
+,,,,0.0,,,0.0,,0.0,,,,,,,,CID3241312,CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
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+,,,,,,,,,,,0.0,,,,,,CID2862438,CCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2ccco2)cc1
+,,,,,,,0.0,,,,,,,,,,CID6400930,O=C(/C=N/O)Nc1ccc(F)cc1
+,0.0,0.0,0.0,,,,,0.0,,,0.0,,,,,,CID666277,O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccco1
+,,,,0.0,,,0.0,,,,,0.0,,,,0.0,CID2072958,Cc1ccc(CSc2nc(=O)c3c([nH]2)CCC3)cc1
+,0.0,,0.0,,,,0.0,,,,,0.0,,,,,CID3237167,Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(N(C)C)cc4)n(C)c3nc12
+,,0.0,,,,,,,,,,,,,,,CID3238879,Cc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1
+,0.0,,,,,,,,,0.0,,,,,,,CID647245,COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)C2CC2)C3)cc1
+,,,,,,,,,,,0.0,,,,,,CID899772,Cc1cc(C(=O)c2ccccc2)nc2ccccc12
+,,,,,,,,,,,0.0,,,0.0,,,CID2162431,CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1
+,,,,,,,0.0,,,,,,,,,,CID5739838,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(C)o2)c1
+,,,,,,0.0,,,,,,0.0,,,,,CID653547,Cc1ccc2c(c1)N(CC(=O)N1CCc3ccccc3C1)C(=O)CO2
+,0.0,,0.0,,,0.0,,,,,,,,,,,CID667257,CCOC(=O)N1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1
+,0.0,0.0,,,,0.0,,,,,,,,,,0.0,CID5295070,CC1=CC2=c3ccccc3=NC(c3c[nH]c4ccccc34)N2N1
+,,,,,,,,,0.0,,,,0.0,,,,CID248360,O=C(O)CSCc1ccc(Cl)cc1
+0.0,,,0.0,0.0,,,,,0.0,,,0.0,0.0,0.0,,,CID659514,Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C
+,,,,,0.0,,,,,,,,,,,,CID5007898,CCCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1
+,,,,0.0,,,,,,,,,,,,,CID651592,CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1
+,,,,,,,,,,,0.0,,,,,,CID899219,Cc1cc(=O)nc(SCC(=O)Nc2ccc(Cl)cn2)[nH]1
+,,,,,,,,,0.0,,,,,,,,CID751506,COc1cccc(C(=O)N2CCSC2=S)c1
+,,0.0,,,,,0.0,,,,,0.0,,,,,CID3237581,O=C(NCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1
+,,,,,,,,,,,,,,0.0,,,CID2912658,CC1=C(C(N)=O)C(c2ccccc2F)NC(=O)N1
+,0.0,,,,,,,,,,,,,,,,CID5389738,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)C2c2ccncc2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1036385,COc1ccc(C(=O)c2sc3nc(-c4ccccc4)ccc3c2N)cc1OC
+,,,1.0,,,0.0,,,0.0,,,,,,,,CID684207,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
+0.0,,,,,,,,,,,0.0,,,,,,CID659924,O=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1
+0.0,0.0,0.0,,,,,,0.0,,,,0.0,,,0.0,,CID4892691,CCOC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,0.0,,,,,,,,,CID2544330,CC(C)CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F
+,0.0,,,,,,,0.0,,0.0,,0.0,,,,,CID3237009,COc1cccc(-c2noc(N)c2C#N)c1
+,,,,,0.0,,,,,,,,,,,,CID3911409,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1472480,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1
+,,0.0,,,,0.0,,,,,,,,,,,CID646529,COc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C2CSC(=O)C2)c1
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+,,,,,,,,0.0,,,,,,,,,CID664926,Cc1nc(NC2=NCN(CCc3ccccc3)CN2)nc2ccccc12
+,,,,,,,,,,,,,,0.0,,,CID901195,CCn1c(-c2ccccc2)c(C(=O)O)c2ccccc21
+,,,,,,,,,,,,,0.0,,,,CID2313209,CC(=O)C(=Cc1cc(C)n(-c2ccccc2)c1C)C(C)=O
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+0.0,,,,0.0,,,,0.0,,,,,,,,0.0,CID664601,CSCCC(NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O
+,,,,,,,,,,,,,0.0,0.0,,,CID882240,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1OC
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+,,0.0,,0.0,0.0,,,,,0.0,,,,,,,CID2111546,Cc1cccc(C)c1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O
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+,,,,,,,,,,,0.0,,,,,,CID4678506,CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
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+,,,,,,,,0.0,,0.0,,,,,,,CID3211750,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccs1
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+0.0,,0.0,,,,,,,,,0.0,,,,,0.0,CID2211100,O=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID1480906,O=c1n(-c2ccc(Br)cc2)cnn1-c1ncccc1[N+](=O)[O-]
+,,,,0.0,,0.0,,,0.0,,,,,,0.0,,CID1228113,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O
+,,,0.0,,,,,,,,,,,,0.0,0.0,CID651988,O=C(NCC1CCCO1)C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O
+,0.0,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,,CID646613,CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1OC
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+0.0,,0.0,,,,0.0,,,,,,0.0,,,,,CID696873,O=C(Oc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1
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+,,0.0,0.0,0.0,,,,,,,,,,,,,CID2997535,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1
+,0.0,,,0.0,,,,0.0,,,,,,,,,CID966846,C=CCN(c1ccc(C(N)=O)cc1)S(C)(=O)=O
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+,0.0,,,0.0,,,,,,,,,,,,0.0,CID3244227,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1
+,,,,,,0.0,,,0.0,,,,,,,,CID5171033,CCN1C(=O)N(CC)C(O)(c2ccccc2)C1(O)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID236126,Cc1ccc(S(=O)(=O)O/N=C2\CCCc3ccccc32)cc1
+,0.0,0.0,,,,,,0.0,,0.0,0.0,,,,0.0,,CID3000070,COC(=O)c1ccccc1NC(=O)CSc1nccn1C
+,,,,,,,,,,,,,0.0,,,,CID16188987,Cc1cccc(CNC(=O)CCc2nnc(C3CCCCC3)o2)c1
+,,,,,,,,0.0,0.0,0.0,,,,,,,CID1811246,O=C(NCCOc1ccccc1)c1ccccc1
+,,,,0.0,,,,,,,,,,,0.0,,CID3243564,COc1ccc(OC)c(S(=O)(=O)NCc2cn3ccsc3n2)c1
+,,,,,,0.0,,,,,,,,,,,CID5389809,CC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O
+,,,,,,,,,,,0.0,,,,,,CID991767,COc1cc(Br)cc2cc(C(=O)OC3CCN(C)CC3)c(=O)oc12
+,0.0,,,0.0,0.0,0.0,,,,,,,,,0.0,,CID648245,COc1ccccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1
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+,,,,,,,0.0,,,,,0.0,0.0,,,,CID5308893,CCOC(=O)C1CCCN(c2c(NCc3ccco3)c(=O)c2=O)C1
+,,,,,,,,0.0,,0.0,,,,,0.0,0.0,CID1181730,Brc1c(CSc2nc3ccccc3o2)nc2ncccn12
+,,,,,,,,,0.0,,0.0,,,,0.0,,CID2234193,c1ccc(-c2nnc(Cn3c4ccccc4c4nc5ccccc5nc43)o2)cc1
+,,0.0,0.0,0.0,,,,,,,0.0,0.0,,,,,CID2999055,COc1ccc(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)cc1
+,,,,,,,,,,0.0,,,,,,,CID862712,CCC(=O)N(Cc1ccco1)c1nc(-c2ccc(OC)cc2)cs1
+0.0,,,,,,,0.0,0.0,,,,,,,0.0,0.0,CID662004,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1
+,,,,,,,,,0.0,,,,,,0.0,,CID3240638,CCOC(=O)C1CCN(C(=O)CSc2cc(=O)n(CC)c3ccccc23)CC1
+,,,,,,,,0.0,,,,,,,,,CID935017,Cc1ccc(C(=O)NCc2ccco2)cc1Br
+,0.0,0.0,,,,,,,,,,,,,0.0,,CID647094,CCN1CCN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)CC1
+,,,,,0.0,,,,,,,,,,,,CID2218418,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1
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+,,,,,,,,0.0,,,,,,,,,CID1585889,O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(Br)cc1
+0.0,,,,,,,,,,,,,,,,,CID2199719,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1
+,,,0.0,0.0,,,0.0,,,,,,,,,,CID3237109,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)C(C)C)cc1
+,,,,,0.0,,,,,,,,,,,,CID1067751,O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID3223830,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2nc(-c3ccccc3)cs2)CC1
+,0.0,,,0.0,,,0.0,,,,,,,,0.0,0.0,CID3243337,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1
+,0.0,,0.0,0.0,0.0,,,,,0.0,0.0,0.0,,,0.0,0.0,CID645914,COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID2331270,CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
+,0.0,0.0,,,,,,,,,,0.0,,,,,CID738194,c1ccc(-c2ccccc2-n2cnnn2)cc1
+,,,,,,,0.0,,0.0,,,,,,,,CID5389651,COc1ccc(CNC(=O)C(C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
+0.0,,,,,,0.0,,,,,,,,,0.0,,CID653339,CCCn1c(=C(C#N)C#N)s/c(=C2/C=Cc3ccccc3N2CC)c1=O
+,,,,,,,,,,,,,,0.0,,,CID1534931,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1
+,,,0.0,,,0.0,,,,,,,,,,,CID827914,Nn1c(Nc2ccccc2)nc2ccccc21
+0.0,,,,0.0,,,,,,,,,,,,,CID974967,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3F)nc2n1
+,0.0,0.0,,,,,,,,,0.0,,,,,,CID645076,Cn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
+,,,,0.0,,0.0,,,0.0,,,,0.0,,,,CID2191720,O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1
+0.0,,0.0,,,,,,,0.0,,,,,,0.0,0.0,CID3239517,COc1cccc(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1
+,,0.0,,,,0.0,,,0.0,,,,,,0.0,,CID2195709,OCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
+,,,0.0,,,,,,0.0,,,0.0,,,,0.0,CID3238817,COCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1
+0.0,,,,,,,,0.0,,0.0,,,,,0.0,,CID646323,CCCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
+,,,,,,,,0.0,,,,,,,0.0,,CID3241180,CCOC(=O)C1SC2(C(F)F)CC1(O)c1c(c(OC)c3occc3c1OC)O2
+0.0,,,0.0,0.0,,,,,,0.0,0.0,0.0,,,0.0,0.0,CID659610,CCCC(=O)Nc1nnc(-c2cccc(OCC)c2)s1
+,,,,,,,,,,0.0,,0.0,,,,,CID3237672,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C
+,,,,,,,,0.0,,,,,,,,,CID2902717,CCOC(=O)C(C)Oc1ccc2c(CC)cc(=O)oc2c1C
+,,0.0,,,,,0.0,,,,,0.0,,,0.0,0.0,CID2998343,O=C(COC(=O)c1ccccc1)NCC1CCCO1
+,,,,,,,,,,,,,0.0,,,,CID831415,Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1
+,,,,,,0.0,,0.0,,0.0,,,,,,,CID1369549,O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1ccc(Br)cc1
+,,,,,,,,,,,,,,0.0,,,CID5768667,COc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)cc(OC)c1O
+,,,,,,0.0,,0.0,,,,0.0,,,,,CID2927717,Cc1ccccc1CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21
+,,,,,0.0,,,,,,,,0.0,,,,CID2165595,Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
+,,,,,0.0,,,,,,,,,,,,CID3706418,O=c1c2ccsc2ncn1Cc1ccccc1F
+0.0,,,,,,,,0.0,,,0.0,,,,,0.0,CID3238993,C=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1
+,,,,0.0,,,,,,,,,,,,,CID2835634,CCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
+,,,,,0.0,,,,,,,,,,,,CID1043839,Cc1cccc(-n2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)c1
+,,0.0,0.0,0.0,0.0,,,,,0.0,,,,,,,CID1843055,COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1
+,,,,,,,,,,,,,0.0,,,,CID9551957,Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C2COC(=O)C2=N)cc1
+,,,0.0,,,0.0,,,,,,,,,,,CID2962066,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)nc2C)cc1
+0.0,,0.0,,,,,,0.0,,,0.0,,,0.0,,,CID659881,COc1ccccc1C(=O)N1CCCC1(C#N)c1ccccc1
+,0.0,,,,,,,,,,,,,,,,CID5310030,CCn1c(=O)cc(N2CCC3(CC2)OCCO3)[nH]c1=O
+,,,,,,,0.0,,,,,,,,,,CID764047,COc1ccc(OC)c(CN2CCN(c3ccccc3OC)CC2)c1
+,,,,,,,,,,,,,,0.0,,,CID2500305,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
+,,,,,0.0,,,0.0,,,0.0,,,,,,CID714514,CCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1
+,,,,0.0,,0.0,,,,,,,,,0.0,,CID644606,CCC(Oc1ccccc1)C(=O)Nc1ccccn1
+,,,,,,,,,,,,0.0,,,,,CID3244127,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2CO)CC1
+,0.0,,,,0.0,,,,,0.0,,,,,,0.0,CID661519,CC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2
+,,,,,,,,,,,,,,0.0,,,CID759347,Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1
+,0.0,0.0,,,,,,,,,,,,,,,CID5164062,CCCN(c1ccc(OCC)cc1)c1ncnc2nc[nH]c12
+,,0.0,,,,,,,,,,,,,,,CID3239566,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)C1c1ccco1
+,,,,,,,,,,,,,0.0,,,,CID2245494,O=C(CNC(=O)c1ccccc1)N/N=C/c1cccs1
+,0.0,,0.0,,,,0.0,,,,,,,,,,CID666336,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC
+,,,,,,,,,,,0.0,,,,,,CID4877452,NS(=O)(=O)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
+,,0.0,,,,0.0,,,,,,,,,,,CID648932,Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1
+0.0,0.0,,,,0.0,,0.0,,,,,,,,0.0,,CID5214853,Cc1cc(C(=O)NCc2cccs2)n(-c2ccccc2)n1
+,,,,,0.0,,,,,,,,,,,,CID1426876,O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1-c1ccncc1
+,,0.0,,,,,,0.0,0.0,,0.0,0.0,,,,0.0,CID3236142,CC(NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc2c(c1)OCCO2
+0.0,,0.0,,0.0,,0.0,,,,,,,,,0.0,,CID1245434,O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2
+,,,0.0,,0.0,,,,,0.0,,,,,0.0,0.0,CID2572682,Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1
+,,,,,,,,,,,,,0.0,,,,CID1484090,CCOC(=O)n1c(=O)n(Cc2ccccc2C)c2ccccc21
+,,,,,,,,0.0,,,,,,0.0,,,CID1941169,COC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1
+,,,,,,,,,,,,,,0.0,,,CID2448225,CC(NC(N)=O)C(=O)OCC(=O)NCc1cccs1
+,0.0,0.0,,,,,,,,0.0,,,,,,0.0,CID662619,Clc1ccc(CSc2nnc(-c3ccncc3)o2)c(Cl)c1
+,,0.0,0.0,,,,,,,,,0.0,,,,,CID2951623,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccn1
+,,,,,,,,,,,,,0.0,,,,CID1489366,O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1
+0.0,0.0,,,0.0,,,,0.0,,,,,,,,,CID2961258,O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1ccc(N2CCOCC2)c(Cl)c1
+,,,,,,,,,0.0,,,,,,,,CID391237,CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
+,,,,,,,,,,0.0,,,,0.0,,,CID972049,CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1
+,,,0.0,0.0,,0.0,,,,,,,0.0,,,,CID2666565,CN(CC(=O)Nc1nccs1)S(=O)(=O)c1ccc(F)cc1
+,,,,,,,,,,,,,,0.0,,,CID865719,CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1OC
+,,,,0.0,0.0,,0.0,,,,0.0,0.0,,,,0.0,CID696380,COc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1
+,0.0,,0.0,0.0,,,0.0,0.0,,,,,,,,0.0,CID3243068,Cn1c(=O)cc(OCC(=O)Nc2ccccn2)c2ccccc21
+,0.0,,,,,0.0,0.0,,,,,,,,0.0,,CID2058861,Cc1ccccc1OCCCN1CCCC1
+,,,0.0,,,,,,,,,,,,,,CID78262,CCOC(=O)c1c(N)sc2c1CCCC2
+,,,,,,,0.0,,,,,,,,,,CID5389505,O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCN1CCCCC1
+,0.0,,,,,,0.0,,,,,,,,,0.0,CID646648,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
+0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,0.0,CID2998029,Cc1nc2sccn2c1-c1nc(C2CC2)c(C(=O)c2ccc3c(c2)NC(=O)CO3)s1
+,,,,0.0,0.0,,0.0,,,0.0,,,,,,,CID2878727,CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc2c(c1)OCO2
+,,,,,,,,,,,,,0.0,,,,CID893054,CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1N
+0.0,0.0,,,,,,,,,0.0,,0.0,,,0.0,,CID3243896,CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21
+,,,,0.0,,,,0.0,,,,,0.0,,,,CID2158858,O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccc(Cl)s2)cs1
+,,,,,,,,,,,,,0.0,0.0,,,CID5770181,CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12)c1ccccc1
+,,0.0,,0.0,,,,,0.0,0.0,,,,,0.0,,CID664698,CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
+,,,,,,,,,,,,,,0.0,,,CID16189501,CCc1[nH]nc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)c1C
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+,0.0,,,0.0,,,,,,,,,,0.0,,,CID713774,Cc1cc(C)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
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+,0.0,,0.0,0.0,,,,0.0,,,0.0,0.0,,,0.0,0.0,CID1990158,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1C
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+,0.0,,,,,0.0,0.0,,,,,,,,,,CID658654,CC1(C)Cc2nc(NCCN3CCOCC3)c(C#N)cc2CO1
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+,0.0,,,,,0.0,,0.0,,,,,,,,,CID2360945,CCOC(=O)c1cc(NC(=O)NCc2ccco2)c(C)nc1C
+,,,,,,,,,,,,,0.0,,,,CID5890548,O=C(/C=C/c1ccc(F)cc1)NNC(=O)CCN1CCN(Cc2ccccc2)CC1
+,,,,,,,,,0.0,,,,,,,,CID973052,CC1CCN(C(=O)CSc2nc3ccccc3s2)CC1
+,0.0,0.0,,,,,0.0,,,,,,,,0.0,,CID5310014,Cc1c(C(=O)NCc2ccco2)sc2nc(-c3ccccc3)cn12
+,0.0,,,,,,,,0.0,,,0.0,,,0.0,0.0,CID973764,N#Cc1cc2c(nc1SCc1ccncc1)CCC2
+,,0.0,0.0,,,,,,,,,,,,,,CID661085,CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1
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+,,0.0,,,,,,,,,,,,,,0.0,CID2999047,CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCN(C)CC1)c(O)c1ccccc12
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+0.0,,,,,,,,,,,,,,,0.0,0.0,CID3244812,O=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1
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+,,,,,0.0,,,,,,0.0,,,0.0,,,CID829454,COc1ccc(-c2nc3ccccc3c(=O)n2-c2cccnc2)cc1
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+,0.0,,,,0.0,,,,,,,0.0,,,,0.0,CID3244294,CCc1ccc(NC(=O)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1
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+,0.0,0.0,,0.0,0.0,,,,,,,,,,,,CID652138,COc1ccc(-c2csc(NCc3ccco3)n2)cc1
+0.0,,,,0.0,,,0.0,,,,,0.0,,,0.0,,CID655289,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1
+0.0,,,,,,0.0,,,,,,,,,,,CID1241167,Cc1onc(-c2ccccc2)c1C(=O)N1CCCN(C(=O)c2c(-c3ccccc3)noc2C)CC1
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+,,,,,,,,,,,0.0,,,,,,CID731274,CC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
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+,0.0,,,,0.0,,,,,,,,,,0.0,,CID3244395,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1
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+,0.0,0.0,0.0,,,,,,0.0,,,0.0,,,,,CID2998178,Cc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1
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+0.0,,,,,,,,,,,,,,,,0.0,CID3244000,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
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+,0.0,,,,,0.0,0.0,,,,,,,,,0.0,CID5307812,COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCC3)c2C)CC1C
+,0.0,,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,0.0,,0.0,CID972118,COC(=O)c1sc(Nc2ccccc2)nc1C
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+,,,,,0.0,,,,,,,,,,,,CID2883255,COc1ccccc1C1Nc2cc3ccccc3cc2C2=C1C(=O)CC(C)(C)C2
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+,,,0.0,0.0,,0.0,,,,0.0,,,,,0.0,,CID1243801,CCOc1ccccc1NC(=O)CSc1c(C)n[nH]c1C
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+,,,,,,,0.0,0.0,,,,,,,,0.0,CID800675,Cc1cc(C)cc(N(CC(=O)N2CCC(C)CC2)S(C)(=O)=O)c1
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+,,,,0.0,,,,,,,,,,0.0,,,CID647307,COC(=O)CC1Nc2ccccc2SC1=O
+,,,0.0,,,,,,,,,,,,,,CID3239113,CCCc1nnc(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1
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+0.0,,0.0,0.0,,,0.0,,0.0,0.0,,0.0,,,,,0.0,CID665086,O=C(c1ccccn1)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1
+,,0.0,,,,0.0,,,,,,0.0,,,,,CID3243601,CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC(C)C2C)C1
+,,0.0,0.0,,,,,0.0,,,,,,,0.0,,CID2950218,CCCc1cc(=O)nc(N/C(=N\C(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)[nH]1
+0.0,0.0,,,0.0,,0.0,,,,,,,,,,,CID662257,NC(=O)C1CCN(C2OC(=O)c3ccccc32)CC1
+,,,,,,,,,,,,,0.0,,,,CID2764054,Cc1ccc(Oc2ccc(C=O)cn2)cc1
+0.0,,,,,,,,,,0.0,,,,,,0.0,CID650016,COc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
+,,,0.0,0.0,,,,,,,,,,,0.0,,CID646680,CN(C(=O)c1ccccn1)c1nnc(-c2ccncc2)s1
+,,,,,,,,,,,,,,0.0,,,CID1622383,O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccccc2)cc1
+,,,,,,,,,,,,,0.0,,,,CID1789330,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C
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+,,0.0,,,0.0,,,,,,,,,,,,CID5769119,C/C(Cl)=C\Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
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+,,,,,,,,,,0.0,,,,,,,CID919748,CC(C)=C1SC(N2CCOCC2)=NC1=O
+,,,,,,,,,,,,,,0.0,,,CID852637,CC(C)c1ccc(Nc2ncccc2C#N)cc1
+,0.0,,,,,0.0,,,,,,0.0,,,,,CID3245711,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1
+,,,,,,,,,,,,0.0,,,,,CID2976301,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2)C1
+,,,,,,,,0.0,,,,,0.0,,,,CID652988,Cc1nnc(SCc2ccc(CC(=O)O)cc2)o1
+,,0.0,,,,,,,0.0,,,,,,0.0,0.0,CID973502,Cc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1
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+,,,,,0.0,,,,,,,,,,,,CID2953320,Cc1cccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1
+,0.0,,,,,,,,0.0,,,,,,,0.0,CID606732,Nc1c(C(=O)CCC(=O)O)oc2ccc(Cl)cc12
+,,,,,,0.0,,0.0,,,,,,,,0.0,CID2982811,CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C
+0.0,,,,0.0,0.0,0.0,,0.0,,,,,,,,0.0,CID876015,CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
+0.0,,,0.0,0.0,,0.0,,,,,0.0,,,,,0.0,CID658151,C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1
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+0.0,,0.0,,,,,,,,,,,,,,0.0,CID2956027,O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2
+,,,,,,,0.0,,,,,0.0,,,,,CID646530,COC(=O)c1ccccc1NC(=O)COC(=O)c1cccnc1
+,0.0,,0.0,,,0.0,,0.0,,,0.0,,,,0.0,,CID645262,CCc1cccc(NC(=O)c2snc3c(=O)nc[nH]c23)c1
+,,,,,0.0,,,,,,,,,,,,CID2883467,O=C(NCCc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1
+,,,,,,,,,,,,,,0.0,,,CID2807318,COc1ccccc1NC(=S)N1CC(C)OC(C)C1
+,,,,,,0.0,,,,,,,,,,,CID644659,COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1
+,,0.0,,,,,0.0,,0.0,,,,,,,,CID660339,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1
+,,,,,0.0,,,0.0,,,,,,,,,CID2540551,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)n(C)c1=O
+,,,,,,,,,,,,,0.0,,,,CID1475096,O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1Cl
+,,,,,,,,,,,0.0,,0.0,,,,CID850681,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1
+,0.0,,0.0,,,,,,0.0,,,,,,0.0,0.0,CID715615,COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(Cl)cc1
+,,,,,,,0.0,,,,,,,,,0.0,CID3236072,O=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1
+,,,,,,,0.0,,,,,,,,,,CID5309642,CC1CCCC(C)N1C(=O)Cn1c(=O)sc2ccccc21
+,,,,,,,,,0.0,,,,,,,,CID10631,CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
+,,,0.0,0.0,,,,,,0.0,,,0.0,,,,CID3245984,Cc1ccccc1CSc1nc(=O)c2c([nH]1)CCC2
+,,,,,,,,,,,,,,0.0,,,CID978037,CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl
+,,,,,,0.0,,,0.0,,,,,,,0.0,CID289051,CC1(c2ccco2)NC(=O)NC1=O
+,,,,,,,0.0,,0.0,,,,,,,0.0,CID2732887,OCC12COC3c4ccccc4C(OC1)N32
+,,,,,,,,,0.0,,,,,,,,CID2954807,CCCCCNC(=O)C(C)Sc1ccc(Cl)cc1
+,,,,,0.0,,,,,,,,0.0,,,,CID2906514,Cc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1
+,,,,,,,,,,,,,,0.0,,,CID3219981,CC(C)(C)NC(=O)C(c1cccs1)N(C(=O)C(=O)NC1CCCC1)c1ccccc1F
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+,,,,,,,,,,,,0.0,,,,,CID659462,COc1cccc(C(=O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
+,,0.0,,,,0.0,,,,,,0.0,0.0,,,0.0,CID769090,COc1ccc(CCNS(=O)(=O)c2cccs2)cc1
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+,0.0,,,,,0.0,0.0,,,,,,,,0.0,,CID645331,Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2
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+,0.0,,,,,,,,,,,,,,0.0,,CID2835016,Cc1nn(-c2ccccc2)c2c1C(c1ccncc1)C(C#N)=C(N)O2
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+,0.0,0.0,,,,,,,,,,,,,,,CID2148445,CC(C)Oc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
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+,,,,,,,,,,,,,,0.0,,,CID3614513,Cc1cccc(C(=O)Nc2onc(C)c2C#N)c1
+,,,,,,,,,,,,,,0.0,,,CID1736396,CCCCn1c(=O)c(CC(C)=O)nc2ccccc21
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+0.0,,0.0,,0.0,,,,,,0.0,,0.0,,,,,CID1096301,O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21
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+,,0.0,,,,,0.0,0.0,,,,0.0,0.0,,,,CID666980,COc1ccc(-c2noc(CCN3C(=O)c4ccccc4C3=O)n2)cc1OC
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+,,,,,0.0,,,,,,,,,,,,CID5348557,CN(C1=NC(=O)/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)S1)c1ccc(O)cc1
+,0.0,,0.0,,,,,0.0,,,0.0,,,,0.0,,CID713670,NC(=O)Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21
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+,,,,,,,,,,,,,0.0,,,,CID2675234,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccs1
+,,,,,,,,,,,,,,0.0,0.0,,CID2193437,CCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
+,,,,,0.0,,,,,,,,,,,,CID4170344,COc1ccccc1OCc1ccc(C(=O)N(C)C)o1
+,,,,,,,,,,0.0,,,,,,,CID5308355,CC1CCN(c2nnc(N3CCC(C)CC3)c3ccccc23)CC1
+,0.0,,,0.0,,,,0.0,,,,,0.0,,,,CID2319946,N#CCc1nc(CSc2nc3ccccc3s2)cs1
+,,,,,,,,,,,,,0.0,,,,CID379338,COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
+,0.0,0.0,,,,0.0,,,,,0.0,,,,,,CID760472,COC(=O)c1ccc(/C=N/n2c(C)nnc2C)cc1
+0.0,,,,,,0.0,,,,,,,,,,,CID2997546,COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1
+0.0,,,0.0,,,,,,,,,,,,,,CID607870,CCOC(=O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
+,,,,,,,,,,0.0,,,0.0,,,,CID1899176,CCCCc1nc(NCCNC(=O)c2ccccc2)c(C#N)c2c1CSC(C)(C)C2
+,,0.0,,,,,,,,,,,,,0.0,0.0,CID2999915,O=S(=O)(c1ccc(N2CC=C(c3ccccc3)CC2)nc1)N1CCCC1
+,,,,,0.0,0.0,,,0.0,,,,,,,,CID2998390,O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1
+,,,,,,,,0.0,,,,,,,,,CID986439,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1
+,,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,,CID767897,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1
+,,,,,,0.0,,0.0,,0.0,,,,,0.0,,CID1261935,Brc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1
+,,,,,,,,,,,,,0.0,,,,CID1612523,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
+,,0.0,,,,,,0.0,,,,,,,0.0,,CID3478,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
+,,,,0.0,,,,0.0,,,,,,,,,CID2119478,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C(=O)c2cccc(N)c2C1=O
+,,0.0,0.0,0.0,,,,,,,,0.0,,,0.0,,CID664095,O=C(NCc1cccs1)NC(Cc1ccccc1)C(=O)O
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+,,,,,,0.0,,0.0,,0.0,,,,,,,CID665805,Cc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1
+,0.0,,,,,,0.0,0.0,,,,,,,,,CID1996165,COC(=O)c1cc(NC(=O)CSc2nc(=O)cc(C)[nH]2)cc(C(=O)OC)c1
+,,,,,,,,,0.0,,,,,,,,CID3240894,O=C(NCc1cccnc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
+,0.0,0.0,,,,0.0,,,,,,0.0,,,,,CID656230,COCc1nc(-c2ccc(-c3ccccc3)nc2OC)no1
+0.0,,,0.0,,,0.0,,,0.0,0.0,,,,,,0.0,CID659782,O=C(Nc1ccccc1)c1cc(N2CCOCC2)nc2ccccc12
+,,,,,,,,0.0,,0.0,,,,,,,CID651646,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1)NCC1CCCO1
+,,,,,,,,,,,0.0,,,,,,CID2921875,CC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)C4CCCCC4C3=O)cc21
+,,,,,,,,0.0,,,,,0.0,,,0.0,CID2895957,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1
+,,,0.0,0.0,,,,0.0,0.0,,,,0.0,,0.0,0.0,CID1243581,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1
+,,,,,,,,,,0.0,,,,,,,CID5310630,COc1ccccc1-c1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
+,,,,,,,,,,,0.0,,,,,,CID3214173,CCc1nnc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)s1
+,,,,,,,,,,,,0.0,,,,0.0,CID1360716,O=S(=O)(CCc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1
+,,,,,,,,,,,,,0.0,0.0,,,CID942384,O=c1nc2n(Cc3ccccc3)c3ccccc3cc-2c(=O)[nH]1
+,,,,,,,,,,,,,,0.0,,,CID848929,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1
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+,,,,,0.0,,,,0.0,,,,,,,,CID2949620,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)CC)cc2)cc1
+,,,,,,,,,,,,,0.0,,,,CID16196737,Cc1cccc(C(=O)NC(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)C(C)C)c1
+,,,0.0,,,,,,,,,,,,0.0,,CID5310049,Cc1c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c(=O)n1C
+,,,,,,0.0,0.0,0.0,,,,,,,0.0,,CID646010,CCN1C(=O)CC(C(=O)O)S/C1=N\c1ccc(OC)cc1
+,,0.0,0.0,,,,0.0,,,,,,,0.0,,,CID826916,Cc1nc2ccc(F)cc2cc1C(=O)NCc1ccco1
+,0.0,,,,,,0.0,,,,0.0,,,,,,CID1253326,COc1ccc2c(c1)CCCN2C(N)=O
+0.0,,,,,,,,,,,,,,,,,CID667250,CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1
+,,,,,,,,,,,,,0.0,,,,CID2572918,O=C(CCN1c2ccccc2Sc2ccccc21)Oc1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID745387,Cc1cc(C)cc(C(=O)Nc2nnc(C)s2)c1
+0.0,,,,,,,,,,0.0,,,0.0,,,,CID2394306,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
+,,,,,,0.0,,,,,,,,,0.0,0.0,CID684171,O=C1C=C(NCc2ccccc2)C2(CCCCC2)O1
+0.0,,,,,0.0,,,,,,,,,,,0.0,CID5309757,O=C(Nc1cccnc1)C(Cc1ccccc1)n1cccc1
+,,0.0,,,0.0,,,0.0,,0.0,0.0,,,,,,CID2434169,O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccco1
+,,,,,,0.0,,,,,,,,,0.0,,CID2133606,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
+,,0.0,,,,,,,,,0.0,,,,0.0,0.0,CID646349,Cc1cccc2cc(CN(CC3CCCO3)C(c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12
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+,,,,,,,,,,,0.0,,0.0,,,,CID970872,CCCC(=O)n1nc(-c2cccnc2)nc1N
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+0.0,,,,0.0,,,,,,,,,,,,0.0,CID659693,COC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nc(C)cs1)C(F)(F)F
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+0.0,,,,,,,,,,,,0.0,,,0.0,0.0,CID3236066,COc1ccc(-c2nn(C)c3sc(C(=O)N4CCOCC4)cc23)cc1OC
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+,0.0,,,,,,,0.0,,,,,,,,,CID649294,COC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
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+,0.0,,0.0,,,,,,,0.0,,,,0.0,,,CID654446,Cc1cccc(C)c1NC(=O)CSc1nnnn1C
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+,0.0,0.0,,0.0,,,,,,,0.0,,,,,,CID3237609,O=C(Cc1ccccc1)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
+0.0,,0.0,,,,,0.0,,,,0.0,,0.0,,,0.0,CID665676,COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccc(OC)c3)n2)cc1
+,,,,,,,0.0,,,,,,,,,,CID2266,O=C(O)CCCCCCCC(=O)O
+,,,,0.0,,,,,,,,,,,,,CID1589738,O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
+,,,,,,,,,0.0,0.0,,,,,,,CID675082,O=C(O)CSc1nnnn1-c1ccccc1
+,0.0,,,,,,,,,,,,,,,,CID5389102,C/C(Nc1cccc(O)c1)=C1/Sc2ccccc2C1=O
+0.0,,,,,,0.0,,,,,,0.0,,,,,CID663407,CCn1c(NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
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+,,,,,,,,,,,,,0.0,,,,CID785810,CCOC(=O)c1cnn(Cc2ccccc2)c1N
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+,,,,,,0.0,,,,,,,,,0.0,,CID979869,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
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+,,0.0,,0.0,,,,0.0,0.0,,,,,0.0,,,CID1079388,COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12
+,0.0,,,,,,,0.0,0.0,,0.0,,,,0.0,,CID646334,Cc1sc(NC(=O)CSc2nc(N)n(CC(=O)c3ccccc3)n2)c(C#N)c1C
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+0.0,,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,,,,,CID2200557,O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1
+,,,0.0,,,,,,,,,,,,,,CID3239009,COc1cc(C)nc(SCC(N)=O)n1
+,,,,,,,,,,,0.0,,,,,,CID2406970,C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3cccs3)c2c1=O
+,,,,,,,,,0.0,,,,,,,,CID2235108,Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1
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+,0.0,,,,,,,,,,,,,,,,CID3406872,Cc1nnc(NC(=O)CCCCCN2C(=O)C3C4C=CC(C4)C3C2=O)s1
+,,0.0,,0.0,,,,0.0,,,0.0,,,,,,CID2215370,COc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1
+,,0.0,,,,,0.0,,,0.0,,,,,0.0,,CID5309487,COc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1OC
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+,,,,,,,,,,,,,,0.0,,,CID6288147,O=C1C(O)=CC=C/C1=C\NNC(=S)Nc1cccnc1
+,,,0.0,,,0.0,,,0.0,,,0.0,,,0.0,,CID1315034,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC
+,,,,,,,,,,,0.0,,,,,,CID694035,Cc1cc(C(=O)NN)c2cc(Br)ccc2n1
+0.0,,,,,,0.0,,,,0.0,0.0,,,,,,CID645055,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C
+,,,,0.0,,,,0.0,,0.0,,0.0,,,,,CID970267,CN(c1cccc(NS(=O)(=O)c2cccs2)c1)S(C)(=O)=O
+,0.0,,,,,,0.0,,,,,,,,,,CID5308636,Cc1cc(Nc2cc(F)ccc2C)n2ncnc2n1
+,,,,,0.0,,,,,,,,,,,,CID97781,COC(=O)C(C)CNCc1ccccc1
+,,,,,0.0,,,,,,,,,0.0,,,CID3504340,Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
+,,,,,,,,,,0.0,,,,,,,CID3897232,CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C(C)C)cc1
+,,,,,,,,1.0,,,,,,,,,CID1484484,Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12
+,,,,,,,,,,0.0,0.0,,,,,,CID2496969,c1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1
+0.0,,,0.0,0.0,,,,,,,,0.0,,,,0.0,CID3242044,O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2
+,,,,,,,,,,,,,,0.0,,,CID1477068,CN(C)c1nc2c(c(N)nn2-c2ccc(Cl)cc2)c(=O)o1
+0.0,,,0.0,,,,,,,,0.0,,,,,,CID656254,CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
+,0.0,0.0,,,,,0.0,0.0,,,,,,,,,CID646105,CCn1c(O)c(C(=O)NCCCO)c(=O)c2ccccc21
+,,,,,,,,,,,,,0.0,,,,CID2489840,O=C(COC(=O)/C=C/c1ccccc1)Nc1cccc(Oc2ccccc2)c1
+,,,,,,,,0.0,,0.0,,,,,,,CID962255,Cc1cccc(OCCn2c(-c3ccco3)nc3ccccc32)c1
+,,,,,,,,,,,,0.0,,,,,CID4150047,COc1cc(C2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
+,0.0,,,,,,0.0,0.0,0.0,,,,,,,0.0,CID649012,COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1
+,0.0,,,,,,,,,,,,,,,0.0,CID2831033,OC12CCCCC1C(c1ccccc1)NCC2
+0.0,0.0,,,,,0.0,,,,,,,,,0.0,,CID975143,COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
+,,,,,,,,,0.0,,,,,,,,CID2222837,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1
+,,,,,,0.0,,,0.0,,,,,,,,CID2899176,O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccc(-c2ccccc2)cc1
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+0.0,,,,,,,0.0,,,,0.0,,,,,0.0,CID667113,Cc1ccccc1Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,,,,,,0.0,,,,CID586075,c1ccc2c(c1)OCCOCCOCCO2
+,,,0.0,,,,,,,,,,,,0.0,,CID2976146,CC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1
+,,,,,,,,0.0,,,,,,,,0.0,CID892367,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1
+,,,,,,,,,,,,,,0.0,,,CID702237,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC(C)C
+,,,,0.0,,,,,,0.0,,,,,0.0,,CID646239,O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1)OCCO3
+,0.0,,,,,,,,0.0,,,,,,,,CID752452,O=C(CSc1nc2ccccc2[nH]1)NCCN1CCCCC1
+,,,,,0.0,0.0,0.0,,,,,,,,,,CID3240677,O=C(O)c1ccccc1C(=O)NCc1ccc(F)cc1
+,,,,,0.0,,,,,,,,,,,,CID948433,COc1ccc(CNC(=O)CSc2cccc3cccnc23)cc1
+0.0,,,,0.0,,,,,,,,,,,,,CID4113488,CCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21
+0.0,,,,,,,,,,,,,,,0.0,,CID971095,O=C(Nc1cccnc1)Nc1ccc(Br)cc1Cl
+,,,,,,,,,,0.0,,0.0,,,,,CID872988,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCOCC1
+,,,,,,,,,,,,,,,,0.0,CID2931836,O=C(NC1CCC(NC(=O)C2CCCO2)CC1)C1CCCO1
+0.0,,0.0,,,,,,,0.0,,0.0,0.0,,0.0,,,CID652141,Cc1cc(N2CCC(C(=O)NCC3CC3)CC2)nc(-c2ccccc2)n1
+,0.0,,,,,0.0,,0.0,,0.0,,,,,,0.0,CID2056741,COCCn1c(C)cc(C(=O)CSc2nnc3ccccn23)c1C
+,,,,,,0.0,,,,0.0,,0.0,,,,0.0,CID3242634,COc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1
+,,,,,,,,,,0.0,,,,,,,CID2567282,Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1-c1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID2967445,CC(NC(=O)CSCc1ccc(Br)cc1)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID2769094,COC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C
+,,,,,,,,,,,,,,,0.0,,CID78144,O=c1c2ccccc2nc2n1CCCCC2
+,,,,,,,,,0.0,0.0,0.0,0.0,,,,,CID1819021,C=CCOc1nc(N(C)C)nc(N(C)C)n1
+,,,,,,,,,0.0,,,,,,,,CID2764776,COc1ccc(N/N=C(\C#N)S(=O)(=O)c2nsc(C)c2C#N)cc1
+,,,,,,,,,,,0.0,,,,,,CID4869077,CCCC(C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3
+,,,,,,,,,,,0.0,,,,,,CID3195168,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)n1
+,,,,0.0,,,0.0,,,,,0.0,0.0,,,0.0,CID2369083,CCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
+,,,0.0,,,,,,0.0,,,,,0.0,0.0,,CID657657,CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1
+,,,,,,,,,,,,,0.0,0.0,,,CID884463,Cc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID1938468,C/C(Cl)=C\CSc1nnc2n(N)c(=O)c3ccccc3n12
+0.0,,,,,,,,,,,,0.0,,,0.0,0.0,CID663038,COc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2537079,N#Cc1ccc(-c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1
+,,,,,,,,,,,,,,,0.0,0.0,CID3238561,CCOc1ccc2ccccc2c1/C=N/n1cncn1
+0.0,,,0.0,0.0,,,,,0.0,0.0,,,,,,,CID666352,Cc1ccc(S(=O)(=O)CC2CSc3nnc(C)c(=O)n32)cc1
+,,,,,0.0,,0.0,,,,,0.0,,,0.0,,CID651399,CC(C)(C)c1ccccc1OCC(=O)NCCC(=O)O
+,,,0.0,,,,,0.0,,,,,,,0.0,,CID2194631,CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2
+,,,,,,,,0.0,,,,,0.0,,,,CID1115377,CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)ccc12
+,0.0,,0.0,,,,,0.0,,,,0.0,,,,,CID892984,O=C(Cc1ccccc1)Nc1ccc(CN2CCOCC2)cc1
+,0.0,,,0.0,,,0.0,0.0,0.0,0.0,0.0,,,,0.0,,CID3239871,CC1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
+,,,,,,,,,,,,,,0.0,,,CID3128274,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2cc(Cl)cc(Cl)c2)cc1
+,,,,,,,,,,0.0,,,,,,,CID4969539,COc1ccc(C2C(C(=O)OCC(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1
+,,,,,0.0,,,,,,,,0.0,,,,CID658243,CSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N
+,,,,,,,,0.0,,,0.0,,,,,,CID676107,Brc1ccc(-c2nnc(-c3ccccc3)o2)o1
+,,,,,,,,0.0,,,0.0,,0.0,0.0,0.0,0.0,CID1001754,O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Br)o1
+,,,,,,,,,,,,,,0.0,,,CID2385861,Cn1cnnc1SCC(=O)Nc1cccc(C(=O)O)c1
+,,0.0,,0.0,,0.0,,,0.0,0.0,0.0,,,,,,CID662958,Cc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1
+,,0.0,,,0.0,0.0,0.0,,,,,0.0,,,0.0,,CID664911,Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1
+,,,,,0.0,,,,,,,,,,,,CID1105022,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccncc1
+,,,,,0.0,,,,,,,,,,,,CID1335041,COc1ccc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc1OC
+0.0,,0.0,,0.0,,,,,,,,,,,0.0,,CID3237433,CCOc1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1
+,,0.0,,0.0,0.0,0.0,,,,,,,,,0.0,,CID663261,COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)cc1
+,,,,0.0,,,,,,,,,,,,0.0,CID3243480,CC1CCCCC1NC(=O)CCn1c(=O)oc2ccccc21
+,,0.0,,,,,0.0,,,,,,,,,,CID5770763,CCN(CC)C(=O)CN1N/C(=C2/C=CC=CC2=O)N=C1SCC(=O)Nc1ccc(OC)cc1
+,,,,,,,,,,,,,0.0,,,,CID795163,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1
+,,,,,,,0.0,0.0,,,,,,0.0,0.0,,CID660389,CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3C(C)C)ccc2OC)cc1
+,,,0.0,,,,,,,,,,,,,,CID3236064,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
+,,,,,,,,,,,0.0,,,,0.0,,CID664646,COc1ccc(C(=O)OCc2cc3cccc(C)c3[nH]c2=O)cc1
+0.0,,0.0,,,,0.0,,,,,,,,,,,CID3242860,COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(C)n4)sc3n2)cc1
+0.0,,,,,,,,,0.0,0.0,,0.0,,,,,CID2973848,c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
+,,,,,,,,,0.0,,,,,,,,CID2195915,CC(C)Cn1c2ccccc2c2cc(C(=O)O)ccc21
+,,,,,,,,,,,0.0,,,,,,CID938072,Cc1ccccc1-c1nnc2c3ccccc3c(C)nn12
+,,,,,,,,,,,,,0.0,,,,CID4880631,C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(=O)NC(N)=O
+0.0,0.0,,0.0,0.0,,0.0,,,,,,,,,0.0,,CID690674,Cn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID4035156,O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
+,,,,,,,,,,,,,,0.0,,,CID1072097,Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
+,,,,,,,,,,,0.0,,,,,,CID815403,COc1ccc(C(=O)c2ccc(N(C)C)cc2)c2ccccc12
+0.0,,,,,,0.0,,0.0,,,0.0,,,,,0.0,CID1094961,O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccc(Br)cc1
+,,,,0.0,,,,,,,,,,,,,CID1285301,COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1
+,,,,,0.0,,,,0.0,,,,,,,,CID9551360,CCOc1ccc(N(CC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
+,,,,,,,,,,,,,0.0,,,,CID2954147,Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1
+,,,,0.0,,,,,,,,0.0,,,,,CID2190341,CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
+,,,,,0.0,,,,,,0.0,,,,,,CID2769229,COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
+,,,,,,,,,,,0.0,,,0.0,,,CID2232643,O=C(O)/C=C/C(=O)NNC(=O)c1ccccc1Br
+,,,,,,,,,,,,,,0.0,,,CID2882401,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
+,,,,,,,,,0.0,0.0,,,,,,,CID1464427,COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccco1
+,,0.0,0.0,,,,,,0.0,,0.0,,,0.0,,0.0,CID658986,CCOC(=O)CCSc1nc(C)c2ccccc2n1
+0.0,,,,,,,,,,,,,,,,,CID3244695,O=C(O)c1ccccc1C(=O)N1CC=C(c2ccccc2)CC1
+,,,0.0,,,,,0.0,,,,,0.0,,,,CID648958,CCOC(=O)c1cnc(SCC(=O)Nc2nnc(CC)s2)nc1N
+,,,0.0,0.0,,,0.0,,,0.0,,,,,,,CID376003,CC1=CCC(C(C)(C)NC(=O)c2ccccc2)C/C1=N\O
+,,,,,0.0,,,,,,,,,0.0,,,CID142205,CCOC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
+,,,,,,,,,,,0.0,,,,,,CID5862140,CS(=O)(=O)NC1=NC2=NC(c3ccc(Br)cc3)=CC(c3ccccc3)N2N1
+,,,,,0.0,,,,,,,,,,,,CID671900,Cn1c(=O)c(N2CCCCC2)c2c3c(cccc31)C(=O)c1ccccc1-2
+,,0.0,,0.0,0.0,0.0,,,0.0,,,0.0,,0.0,,,CID1293648,COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1
+,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,0.0,,0.0,0.0,CID664367,Cc1cccc2cc(COC(=O)c3ccccc3)c(=O)[nH]c12
+,,,,,,,,,0.0,,,,,,,,CID3214088,CCC(C)(C)n1nnnc1CN1CCN(c2nc3ccc(C)cc3cc2C#N)CC1
+0.0,,,,,0.0,,,,,,,0.0,,,,,CID2493161,CCCn1c(=O)c2ccccc2n2c(SCc3c(C(=O)OCC)oc4ccccc34)nnc12
+,,,,,0.0,,,,,,,,,,,,CID270941,COc1cc(CC(=O)O)c([N+](=O)[O-])cc1OC
+,0.0,0.0,,0.0,,,,,,,,,,,0.0,,CID2980748,Cc1nc(SCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)n[nH]1
+,,,,,,,,0.0,,0.0,,,,0.0,,,CID1025927,CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
+,,,,,,,,,,0.0,,,,,,,CID4983070,CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(C)CC2)c1C
+,,0.0,0.0,,,,,0.0,,,0.0,,,,,,CID1073873,O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1
+,0.0,0.0,0.0,0.0,0.0,,,,,,,,,,0.0,,CID3243220,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
+0.0,,,,0.0,0.0,0.0,,0.0,,0.0,,,,,,0.0,CID2530629,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccccc1
+,,,,,,,,,,,0.0,,,,,,CID3563853,Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12
+,0.0,,0.0,,,0.0,,,,0.0,,,,,,,CID650800,CC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1
+,,,,,,,0.0,,,,,,,,,,CID1832,COc1ccc2[nH]cc(CCN(C)C)c2c1
+,,0.0,0.0,,,,,,,,,,,,0.0,,CID662403,O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
+,,,0.0,,,,,,,,,,,,,,CID2941457,COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12
+0.0,,0.0,,0.0,,,,,,,,,,,,0.0,CID1326340,COc1ccc(Cc2nnc(SCC(=O)NCCc3ccccc3)o2)cc1
+,,,0.0,0.0,,,,,,,,0.0,,0.0,,0.0,CID2963440,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1
+,0.0,,,,,,0.0,0.0,0.0,,,,,,,,CID654587,COc1ccc(CN(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1
+,,,,,,,,,,,0.0,,,,,,CID1781887,C=CCOc1ccc2nc(NC(=O)OC)[nH]c2c1
+,,0.0,,0.0,,,,0.0,,,0.0,0.0,,,,,CID2092924,Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1
+,0.0,,,0.0,,,0.0,,0.0,,,,,,,,CID365383,CC(=O)Nc1ccccc1Sc1ccccc1
+0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,,,,0.0,,,CID3236900,COc1ccc(C)cc1NC(=O)C1CCCN1C(=O)OCc1ccccc1
+,,,,,0.0,,0.0,0.0,0.0,,,0.0,,,,,CID2572850,COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID6466690,CC(NC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
+,,,,,,,,0.0,0.0,0.0,,,,,,,CID1327235,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
+,0.0,,0.0,,,0.0,,,,,0.0,,,,,,CID667217,O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccccc1
+0.0,,,,,,,,,,,,,,,0.0,,CID5307777,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1
+,,,,,,0.0,,,,,,0.0,,,,,CID5307204,CCN1CCN(CCNC(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)CC1
+0.0,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,,,CID665350,O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
+,,,,,,,,,,,,,,0.0,,,CID2432659,Cc1cc(C)cc(N(CCC(=O)O)S(=O)(=O)c2ccc3ccccc3c2)c1
+,,0.0,,,,,,,,,,,,0.0,,0.0,CID654629,COC(=O)C1C(c2ccccc2)C(C(=O)N2CCN(C)CC2)C1c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID755292,COCC(=O)Nc1ccc(C(C)C)cc1
+,,,,,,0.0,,0.0,,,,,0.0,,,0.0,CID850071,CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Br
+,,,,,,,,,,,,,,,0.0,,CID3237741,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC(N2CCCCC2)CC1
+,0.0,,,0.0,,,,,,,,,,,,,CID2838426,CCOC(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1
+,,,0.0,,,,,,,,,,,,,0.0,CID3240183,CCOC(=O)C1C(=O)N(C)C2(C)CC1c1cc(OC)ccc1O2
+,,,,,0.0,,,,,,,,,,,,CID4309010,CCCc1nn2c(O)c(C(c3ccc(C)cc3)c3c(O)n4nc(CCC)sc4nc3=O)c(=O)nc2s1
+0.0,0.0,0.0,,0.0,,0.0,,,,,,0.0,,,0.0,,CID662869,Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
+,,,,,,,,,,,0.0,,,,,,CID1641418,CCCCOC(=O)CSc1n[nH]c(=O)[nH]c1=O
+,,,,,,,,0.0,,,,,,,,,CID2918943,CCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
+,,,0.0,,,,,,,,,0.0,,,,,CID3436420,COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1
+,0.0,,,,,0.0,,,,,0.0,,0.0,,0.0,,CID686443,COc1cc(OC)cc(-c2nc(N)n[nH]2)c1
+,0.0,,0.0,0.0,,,0.0,,0.0,0.0,,,,,,,CID648907,CCc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1
+,0.0,,,0.0,,,,,,,,,,,,,CID2883198,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1
+,0.0,,,,,0.0,,,,,,,,,,,CID5309753,CCOC(=O)N1CCN(c2c(NC3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
+0.0,,,,,,,0.0,,,,0.0,0.0,,,0.0,0.0,CID937824,COC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID3240767,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccco2)CC1
+,,,,,,,,,,,,,0.0,,,,CID1247770,Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12
+,0.0,,,,,,,,,,,,,,0.0,,CID1819916,CCCCCOC(=O)Cn1c(=O)oc2ccccc21
+0.0,,,,0.0,,,,,,,,,,,0.0,,CID3845886,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
+,,,,,,,,,,0.0,,,,,,,CID654256,COc1cccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
+,,,,,,,,0.0,,,,,,,,,CID3384741,CSC1=NC2C(N1)N(C)C(=O)N2C
+,,,0.0,0.0,,,0.0,0.0,,0.0,,0.0,,0.0,,0.0,CID1293529,CNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
+,,,0.0,,0.0,,,0.0,0.0,0.0,,,,,,,CID644445,Cc1cc2nnc(SCc3ccccc3)n2c(N)n1
+,,0.0,,0.0,,,,,,0.0,,0.0,,,0.0,0.0,CID2282473,CC(C)OC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1
+0.0,0.0,,,0.0,,,,,,0.0,,,,,,,CID650008,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
+,,0.0,,,,,,,,,0.0,,,,,,CID975414,CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1
+,,,,,0.0,,,,,,,,,,,,CID2191429,Cc1ccc(OCCOc2cccc(C=O)c2)cc1C
+,,,,,0.0,,,,,,,0.0,,,,,CID775692,Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
+,,,,,,,,,0.0,,,,,,,,CID759290,O=C(COc1ccccc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
+,,,,,,,,,,,,,,0.0,,,CID724928,C=CCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O
+,,,0.0,,,0.0,,0.0,,,0.0,,,0.0,0.0,,CID2772368,Nc1ncc2c(n1)CC(c1ccco1)CC2=O
+,,0.0,,0.0,0.0,,0.0,,,0.0,,,,,0.0,0.0,CID3240369,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1
+,,,,,,,,,,,,,,0.0,,,CID677414,Cc1sc2ncnc(N3CCCCC3)c2c1C
+0.0,,0.0,0.0,,,,,,,0.0,,,,,0.0,,CID5308407,CCOC(=O)C1=C(C)N=C2N=C(C)NN2C1c1cc(OC)ccc1OC
+,,,,,,,,,,0.0,,,,,,,CID898551,CCOC(=O)Nc1nc(C)c(C(=O)N(C)C)s1
+,,,,,,,,,,,,,,0.0,,,CID3416714,CCCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1
+,,,,,0.0,,,,,,,,,,,,CID826710,Cc1ccc(NC(=S)NC2CCCC2)cc1
+,,,,,,,,,,0.0,,,,,,,CID1451132,CCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1
+,,,,,,,,0.0,0.0,,0.0,0.0,,,,,CID666991,COc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID3965305,Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
+,,,,,0.0,,,,,,,,,,,,CID2914527,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
+,0.0,,,,,,,,,,,0.0,,,,0.0,CID774061,CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
+,,,,,,,,,,,,,0.0,,,,CID2200838,CCOc1ccc(C(=O)C(C)=O)c(OCC)c1
+,,0.0,,,,,0.0,,,,,,,,0.0,,CID2912359,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CC2=O)cc1
+,,,,0.0,,,,,,,,,,,,,CID1179274,O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
+,,,,,0.0,,,,,,,,,,,,CID3935972,COc1cccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)c1
+,,,,,0.0,,,,,,,,,0.0,,,CID2851314,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C2)C3
+,,,,,,0.0,,0.0,,,,,,,,0.0,CID2982188,CCOc1ccc(Br)cc1-c1noc(-c2cccs2)n1
+,,,,,,,0.0,0.0,0.0,0.0,,,,,0.0,,CID655032,COc1ccc(F)c(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)c1
+0.0,,,,,0.0,0.0,0.0,,,0.0,,,,,,,CID648048,CCN(CC)C(=O)CSc1nc2cccnc2n1-c1ccccc1OC
+,,,,,0.0,,,,,,,,,0.0,,,CID1419318,Cc1ccc(-c2nnc(Nc3ccc4c(c3)nc(C)n4C)c3ccccc23)cc1
+,0.0,,,,,0.0,,,,,,,,,,,CID3240401,Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1
+,,,,,0.0,,,,,,,,,,,,CID753710,Cc1ccnn2cc3c(=O)n(C)c(=O)n(C)c3c12
+,,,,,,,,,,0.0,,,,0.0,,,CID3120109,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(SC)cc2)cc1
+0.0,,,,,0.0,,,,,,,,,,0.0,0.0,CID3242530,CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
+,,,,,0.0,,,,,,,,0.0,0.0,,,CID1834128,COc1cccc(CNc2nc3nc(C)cc(=O)n3[nH]2)c1
+,,0.0,,,,,0.0,,,,,,,,,,CID3242239,CC1CN(C(=O)c2scc3c2OCCO3)CC(C)O1
+,,,,,0.0,,0.0,,,,,,,,,,CID665305,CCCC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
+,,,,0.0,,,,,0.0,0.0,,0.0,0.0,,,,CID1189893,COC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCOCC1
+,,,,,,,,,,,,,,0.0,,,CID3276301,Cn1nnnc1SC(C(=O)Nc1ccc(F)cc1)c1ccccc1
+,,,,,0.0,,,0.0,,,,,,,,,CID786754,CC(C)NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O
+0.0,,,,,,0.0,,,,,,0.0,,,0.0,0.0,CID664168,CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N
+,,0.0,0.0,0.0,,0.0,,,0.0,,,0.0,,,,,CID2998769,O=C(COC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)NCc1ccco1
+0.0,,0.0,0.0,,,,0.0,,,,,0.0,,,,,CID650266,c1ccc(CSc2nncn2-c2ccccn2)cc1
+,,0.0,0.0,0.0,,,,,,,,,,,0.0,0.0,CID648484,CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
+,,,,,,,,,,,,,,0.0,,,CID852984,COCc1nc2sc(C)c(C)c2c(=O)[nH]1
+0.0,,,,,,,0.0,,,,,,0.0,,,0.0,CID1172978,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1
+,,,0.0,,0.0,,,0.0,,,,,,,,,CID2998844,COC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CCC2C)cc1
+,,0.0,,,0.0,0.0,,,,0.0,,,,,0.0,,CID647195,CN(C)c1ccc(NC(=O)Nc2ccc3snnc3c2)cc1
+,,,,,,,,,,,,0.0,,,,,CID2947094,COc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OCC(=O)N4C(C)CCCC4C)cc3)C2)cc1
+,,,,0.0,,,,,0.0,0.0,,0.0,,,,,CID730796,COc1ccc2[nH]c(C)c(CN3CCC(C)CC3)c(=O)c2c1
+,,,,,,,,0.0,0.0,,,,,,,,CID748195,COc1ccc(NCN2C(=O)CCC2=O)cc1
+,,,0.0,,,,,0.0,,,,,,,,,CID3239590,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1
+,,,,,,,,,0.0,0.0,,,,,,,CID1500638,COc1cccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)c1
+,,,,,,,,,,,0.0,,,,,,CID2292777,COc1cc(C(=O)NCCOc2ccccc2)c(Br)c(OC)c1OC
+,,,,,,,,,,,,,0.0,,,,CID1473832,Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C
+,,,,,,,,,,,,,0.0,0.0,,,CID2532889,COc1ccc(NC(=O)CSc2nc(C)cs2)cc1
+,,,,0.0,,,,,,,,,,,,,CID2215407,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
+,,,,,,,,,,,,,,0.0,,,CID2913333,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1
+,,,,,,,,,,,0.0,,,,,,CID2966258,S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
+,,,,,,,,,0.0,,,,,,,,CID1781525,Cc1ccc(OCCSc2nnc(-c3cccs3)n2C)cc1
+,0.0,,,,,,,,,,,0.0,,,0.0,,CID654661,O=C(O)CSc1ccccn1
+0.0,,0.0,0.0,0.0,,,,,,,,,,,0.0,0.0,CID2998364,Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1CC1CCCO1
+,,,,,,,,,,,,,,0.0,,,CID3270154,Cc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2OC3)cc1
+,0.0,,,0.0,,0.0,,,0.0,,,0.0,,,,,CID769153,COCc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1
+0.0,0.0,,,0.0,0.0,0.0,,,,,,,,,0.0,,CID663152,Cc1cccc(CSc2nnc(-c3ccco3)n2C)c1
+,,,,,0.0,,,,,0.0,,,,,,,CID1315922,CCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1
+0.0,,,0.0,0.0,,0.0,,,,0.0,,0.0,,,0.0,,CID2998094,C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1
+,0.0,,,,,,,,,,,0.0,,,,,CID5307826,Cc1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)o1
+,,,0.0,,,0.0,,,,,,,,,,,CID4226014,COc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1
+,,,0.0,,,,,,,,,0.0,,,,,CID649948,CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,0.0,,0.0,,,,,,,CID2958287,C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(CC(C)C)NC(=O)c1cccs1
+0.0,,,,,,,,,,,,,,,0.0,,CID5308093,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCc2ccccc21
+,,,,,,,,0.0,,,0.0,,,,0.0,,CID649674,O=C(O)CCSc1nc2ccc(Br)cc2[nH]1
+,,,0.0,,,0.0,,0.0,,,,,,,,,CID1106295,CCOc1ccc(N(CC(=O)NCc2ccccc2)S(C)(=O)=O)cc1
+,,0.0,0.0,0.0,,,,0.0,,,,,,,,,CID3242464,COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1
+,,,,,,,,,,,,,0.0,,,,CID2230086,COc1ccccc1CNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O
+0.0,,,,0.0,,,0.0,,,,,0.0,,,,0.0,CID3241593,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
+,,,,,0.0,,,,,,,,,,,,CID1485496,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID2081893,CCOc1ccc(C(C)=O)cc1CSc1nnc(N)s1
+,,,,,,0.0,,,,0.0,0.0,,,,,,CID2092122,COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cn1
+,,,,,,,,,,0.0,,,,,,,CID3195869,CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1
+0.0,,,,,,0.0,,,,,,0.0,,,,,CID654322,CC(C)N(C(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)C(C)C
+,,,,,,,,,,,,,0.0,,,,CID3528803,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
+,,,,,,,,,0.0,,,,,,,,CID1811239,O=C1CCCN1c1ccc(S(=O)(=O)NCCOc2ccccc2)cc1
+,,,,,0.0,,,,0.0,,,,,,,,CID921459,O=C(COc1ccccc1F)Nc1nnc(-c2ccncc2)s1
+0.0,0.0,,,,,,0.0,0.0,,0.0,,,,,,,CID2145345,COc1cccc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)ccc12
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+,,,,,,,,,,,,,0.0,,,,CID971406,CCc1ccccc1N1C(=O)c2ccccc2S1(=O)=O
+,,0.0,,,,,,,,,,,,,,,CID5309263,CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
+,,,,,0.0,,,,,,,,,,,,CID1271880,CN1C(=O)C(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
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+,,,,,,0.0,,,,,0.0,,,,,,CID666793,CCCC(=O)N1CCc2[nH]c3ccccc3c2C1
+0.0,,,0.0,0.0,,,,,,,,,,,,,CID3245703,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc4C3)cc2s1
+,,,,,,,,,,,,,,,0.0,0.0,CID5308995,COc1cccc(C2CC(c3ccc(C)cc3)N=C3N=C(N)NN32)c1
+,,,0.0,,0.0,,,,,,,,,,,,CID5309908,CCN1CCCC1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
+,,,,,,0.0,,,,,,,,,0.0,,CID1095806,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)OCO2
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+,,,,,,,,,,,,,0.0,,,,CID3496955,N#Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
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+,,,,,0.0,,0.0,0.0,0.0,0.0,,,,0.0,,,CID2121277,COc1cc(CCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC
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+,0.0,,,,,,,,,,,,,,0.0,,CID665833,COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c(C)cccc2n1C
+,,0.0,,,,,,,,,,,,,,,CID5307732,CC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3=O)C1C
+0.0,0.0,,,,,,,,,,,,,,,,CID1244173,N#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1
+0.0,,0.0,0.0,,,,0.0,,,,0.0,,,,,0.0,CID661091,COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN(C)C
+0.0,0.0,0.0,,,0.0,0.0,,0.0,,,,0.0,,,,0.0,CID665878,COC(=O)c1c(NC(=O)CN2CCC(C)CC2)c2c(C)cccc2n1C
+0.0,0.0,,0.0,0.0,,,,0.0,,,,,,,0.0,,CID652572,Cc1ccccc1-n1ncc2c(SCC(=O)NCc3cccs3)ncnc21
+,,,,,,,,,0.0,,,,,,,,CID822938,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(F)cc1
+0.0,,,,,,,,,,,,,,,0.0,,CID2411312,Cc1cc(C)n2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nnc2n1
+,,,,,,,,,,,0.0,,,0.0,,0.0,CID2925640,CC1Cc2ccccc2N1C(=O)c1ccc2snnc2c1
+,,,,,0.0,,,,,,,,,,,,CID1356412,CC(C)Oc1ccccc1NC(=O)CSc1nc2ccccc2n1C
+0.0,,,0.0,,,,,,,,,,,0.0,,0.0,CID646003,COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID757862,Cc1onc(-c2ccccc2)c1C(=O)n1cccn1
+,,,,,,,,,,,0.0,,,,,,CID3802708,Cn1c(CO)cnc1SCc1ccccc1
+,,,,,,,,,,0.0,,,,,,,CID659457,Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
+,,,,,,,,,,,,,,,0.0,,CID3245733,COc1ccc(NC(=O)CCn2cccc2)cc1
+,,0.0,0.0,0.0,,,,,,,,,,,,,CID655750,O=C(NCc1cccs1)c1nc2n(Cc3ccccc3Cl)[nH]nc-2c(=O)n1
+,,,,,,,,,,,,,,0.0,,,CID800110,Cc1cccc(NC(=S)N2CCOCC2)c1C
+,,,,,,,,,,,,,0.0,,,,CID4298771,COC(=O)c1ccc(-n2cnc3ccccc32)nc1
+,,0.0,,,0.0,,,,,,,,,,0.0,,CID5307721,CCCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)no1
+0.0,,,,,,,0.0,,,,0.0,0.0,,,,,CID3240644,O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1C1CCCCC1
+,,,,,,,,,,,,,,,0.0,,CID648796,CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
+,,,,,,,,,,,,,0.0,,,,CID2766439,COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1
+,,,,,,,,,,0.0,,,,,,,CID3229226,CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(c2cccc(OC)c2)CC1
+,,,,,,,,0.0,,,,,0.0,,,,CID662760,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,,,,,,0.0,,,,CID3615037,O=C(NC1CCCCC1)c1cc(Cl)nc2ccccc12
+,0.0,,0.0,,,0.0,,,,0.0,,,,0.0,0.0,0.0,CID935119,CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C
+,0.0,0.0,,,0.0,,,,,0.0,,,0.0,,,,CID702182,Cc1cc(NC=C2C(=O)CCCC2=O)no1
+0.0,,0.0,,,,,0.0,0.0,,,0.0,,,0.0,,0.0,CID2979863,CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)NC1c1cc(C)ccc1C
+,,0.0,,,,0.0,,0.0,,,,0.0,,,,,CID665719,COc1ccc(CCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
+,0.0,,0.0,,,,,,0.0,,,,,,,,CID653919,CC1=[N+]([O-])C(N2CCOCC2)C(O)(c2ccccc2)C1
+,,,,,,,,,,,,,0.0,,,,CID1367688,COc1ccc(/C=C/C(=O)C2CC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
+,,,,,,,,,,,0.0,,,,,,CID880049,C=CCN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O
+0.0,,,0.0,,,,0.0,,,,0.0,,0.0,,,,CID943455,COC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
+0.0,,,,,,,,,,,,,,,0.0,,CID5308599,Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1ccccc1
+,,,,,0.0,,,,0.0,0.0,,,,0.0,,,CID2229921,CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1
+,,,,,,0.0,,,,,,0.0,,,0.0,,CID5307113,CC1=C(C(N)=O)C(c2ccccc2)N2NC(c3cccc(C)c3)=NC2=N1
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+,,,0.0,,,,,,,,,,,,0.0,,CID665087,CCOC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
+,,0.0,,,,0.0,,,,,0.0,,0.0,0.0,,,CID867088,CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
+,,,,,,,,,0.0,0.0,,,,,,,CID2964244,COc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1
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+,,,,,,,,,0.0,,,,,,,,CID2901984,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1
+,,,0.0,,,0.0,,,,,,0.0,,0.0,,,CID569649,Cc1ccc(Nc2nc3no[nH]c-3nc2=O)cc1C
+,,,,0.0,,0.0,,,,0.0,,0.0,0.0,,,,CID1310286,O=C(Nc1ccccc1F)c1cc(S(=O)(=O)N2CCCCC2)cs1
+0.0,,0.0,,0.0,,,,,,,,0.0,,,,0.0,CID658954,CCCCc1c(O)n(-c2ccccc2C)c(SCC(=O)N2CCCCC2)nc1=O
+,,,,,,,,,,,,,0.0,,,,CID2172353,CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccs1
+,,,,,,,,,,,,0.0,,,,,CID2998955,COC(=O)C1CCN(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID3476779,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1ccco1
+,,,,0.0,,,,,0.0,0.0,0.0,,0.0,,,,CID663693,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
+,,,,,,,,,0.0,,0.0,,0.0,,,,CID774088,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccccc1
+0.0,,0.0,,0.0,,,,,,,,,,,,,CID661712,Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)c1
+,,,,,0.0,,,,,,,,,,,,CID1440319,Cc1ccc(/N=C2\Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)cc1
+,0.0,,,,0.0,,,,,,,,,,0.0,0.0,CID3235600,CCN1CCN(c2cc(=O)n(-c3cc(Cl)ccc3C)c(=O)[nH]2)CC1
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+0.0,,,,,,,,,,,,,,,,,CID5307471,Cc1cc(Nc2ccc(C)c(Br)c2)n2nc(C)nc2n1
+,,,,,,,,,,,0.0,,,,,,CID1186741,CCN1CCN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC1
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+,0.0,,,,,,0.0,0.0,,,,,,,,0.0,CID653893,Cc1cc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1C
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+,,,,,,,,,,0.0,0.0,,,,,,CID279885,O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccnc1
+,0.0,,0.0,,,,,,,,,,,,,,CID2955389,CN(c1ccccc1C(=O)NCC1CCCO1)S(C)(=O)=O
+,,,,,,,,,,,,,,0.0,,,CID3245941,O=C(CN1C(=O)CCSc2ccccc21)Nc1ccc(F)cc1
+,,,0.0,,,,,,0.0,,,0.0,,,0.0,0.0,CID649578,COCCN(C(C)=O)c1nnc(-c2ccccn2)s1
+,,,,,,,,,,,,,0.0,0.0,,,CID2645864,Cc1cc(C(=O)OCC(=O)Nc2ccccc2)c(C)o1
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+,,0.0,,,,,0.0,,,,,0.0,,,,,CID648443,Cc1nc(C)n(C(C)CC(=O)O)n1
+,,,,,,,,0.0,,,,,,,,,CID736110,O=C1CCCN1c1ccc(Br)cc1
+,,,,0.0,,,,,,,,,,,,0.0,CID645102,COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1OC
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+,,,,,,,,,,,,,,0.0,,,CID882131,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2
+,0.0,,,,,0.0,,0.0,,,,0.0,,,,,CID664060,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12
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+,,,,,,,,,0.0,,,,,,,0.0,CID3237655,CC(C)CCN1CC(C(=O)NCCC2=CCCCC2)CC1=O
+,,,,,,,,,,,,,0.0,,,,CID2531282,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(Cl)cc2)cc1
+,,0.0,,,,0.0,,,0.0,,,,,,,,CID2998605,O=C1CSC(c2cccs2)N1c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID791238,COc1ccccc1N1CCN(C(=O)N2CCOCC2)CC1
+,,0.0,,,,,,,0.0,,,0.0,,,,,CID2951204,COCCn1c(C)cc(C(=O)CSc2ncnc3sc4c(c23)CCC4)c1C
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+,0.0,,0.0,,,0.0,,,,,,,,,,,CID607402,CC(=O)Nc1nonc1-c1nc2ccccc2n1CCC#N
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+,,,,,,,,0.0,0.0,,,,,,,,CID5741180,COc1ccc(OC)c(C2N=C3Nc4ccccc4N3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1
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+,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,,CID3000082,O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1
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+0.0,,,0.0,,,,0.0,,,0.0,0.0,,,,,,CID650218,Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
+,,,,,,,,0.0,,,,,,,,,CID655952,CCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1
+,,,,,,,,,,,,,,0.0,,,CID3255798,CCCCCCC1CC(CCc2nc(=S)[nH][nH]2)C(=O)O1
+,,,,,0.0,,,,,,,,,,,,CID6323709,CCOC(=O)C1(C)/C(=N/Nc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1
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+,,,,,,,0.0,,,,,,,,,,CID5389816,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(C)o2)c1C
+,,,,,,,,0.0,,,0.0,,,,,,CID707969,Cc1cc(=O)n2[nH]c(-c3ccco3)nc2n1
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+,,,,,,,,,0.0,,,,,,0.0,,CID2770857,CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O
+,,,,,,,,0.0,0.0,0.0,0.0,,,,,,CID690546,COc1ccccc1CC(=O)N1CCCc2ccccc21
+,,,,,,,,,,,,,,0.0,,,CID2526628,O=C(Cn1cncn1)NCc1ccc(Cl)cc1
+,,,0.0,,,,,,,,,0.0,,,,,CID666397,c1cncc(-c2nn3cnnc3s2)c1
+0.0,,,,,,,,,,,,,,0.0,,,CID1261558,O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCC2(CC1)OCCO2
+,,,,,,,,0.0,,,,,,0.0,,,CID949923,CC(=O)c1ccc(OC(=O)N(c2ccccc2)c2ccccc2)cc1
+,,0.0,0.0,,,,,,,,0.0,,,,,,CID955836,Cc1nn(-c2cc(N3CCOCC3)ccc2N)c(=O)c2ccccc12
+,,0.0,,,,,,,0.0,,,,,,,0.0,CID651951,O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)NCc1ccccc1F
+,,,,,,,,,,,,,,,,0.0,CID648037,Cn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C
+,,,,,,,,0.0,,,,,,,0.0,,CID2187524,C=CCOC(=O)COc1ccc2c(C)c(CC)c(=O)oc2c1
+,,0.0,,,,,,0.0,,,,,,,,0.0,CID656117,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1
+,,0.0,0.0,,,,,,,,,,,,,,CID972015,Cn1c(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc21
+0.0,,,,0.0,,,,,,,,,,,,,CID650501,O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NCc1cccs1
+,,,0.0,,0.0,,,,,,,,,,,,CID3242552,Cc1cccn2cc(CNC(=O)c3ccco3)nc12
+,,,,,,,,,,,,,,0.0,,,CID939800,COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1
+,,0.0,,0.0,,,,,0.0,0.0,,,,,0.0,,CID2090896,Cc1c(NC(=O)CSc2ccccc2C(=O)Nc2cccnc2)c(=O)n(-c2ccccc2)n1C
+,,0.0,,0.0,,,,0.0,,0.0,0.0,,,,,,CID2921112,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)cc(OC)c1OC
+,,,,,,,,,,,,,0.0,,,,CID1488323,C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
+,,,,,,,,,,,,,,0.0,,,CID16192428,Cc1ccsc1C(=O)C1CCCN(Cc2sc(N(C)C)nc2Cl)C1
+,,,,,,,,,,,,,,0.0,,,CID2579661,Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2ccccc12
+,,,,,,,,,,,0.0,,,,,,CID826306,Nn1c(-c2ccccc2Cl)nnc1-c1ccccc1Cl
+,,,,,0.0,,,,,,,,,,,,CID1221180,CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C
+,,,,0.0,,0.0,,,,,,0.0,,0.0,,,CID1251624,CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)ccc21
+,,,,,,,,,,,,0.0,,,,,CID2187408,CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1
+0.0,,,,,,0.0,,,,,,,,,,,CID2924453,CCC(c1ccccc1)c1nc(-c2ccccn2)no1
+0.0,,,0.0,,,0.0,,0.0,,,,,,,,0.0,CID1965998,COc1ccc(-c2noc(COc3ccccc3OC)n2)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID2336788,CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(C(C)=O)c1
+,,,,,,,0.0,,,,0.0,,,,,,CID3235832,CN(C)CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O
+0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,,,0.0,,,,CID652124,CCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1
+,,,,,,,,0.0,,0.0,0.0,,,0.0,,,CID779663,COc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1
+,,,,,0.0,,,,,,,,,,,,CID2874473,O=[N+]([O-])c1cccc(C2=Nn3c(Cc4ccccc4)nnc3SC2)c1
+,,,,,,,,,,,,,0.0,,,,CID2860217,O=C1NC(c2ccccc2)Nc2c1sc(=S)n2-c1ccccc1
+,,,0.0,0.0,,0.0,,,0.0,0.0,,,,,,,CID2214584,OCCNCc1ccc(OC2CCCC2)cc1
+0.0,,,,,0.0,0.0,,,,,0.0,,,,0.0,,CID664309,CC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N
+,,,0.0,,,,,,0.0,,,0.0,,,0.0,,CID268472,CC(C)(C)OC(=O)N1CCCC1C(=O)O
+,0.0,0.0,0.0,,,,,,0.0,,,0.0,,,,,CID2998072,Cc1ccc(-n2nnnc2SC(C)C(N)=O)c(C)c1
+,,,,,,,,,,,,,,0.0,,,CID3245990,Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
+,0.0,,,,,,,,,0.0,,0.0,,,,,CID3243260,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nnc(C)s2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2124629,COCCn1c(C)cc(C(=O)COc2ncnc3ccc(Br)cc23)c1C
+,,,0.0,,,,,0.0,,,,0.0,,,,,CID3245812,CCSCCC(NC1=CC(=O)CC(C)(C)C1)C(=O)O
+,,,,,,0.0,,,,,,0.0,0.0,,,,CID2216420,COc1ccccc1OCCOCCn1cnc2ccccc2c1=O
+,,0.0,,0.0,,0.0,0.0,,0.0,,,0.0,,,,,CID779612,COc1ccccc1NC(=O)Cc1cccs1
+0.0,0.0,,,0.0,,,,,,,,,,,,,CID3245042,CC/N=C1/SC(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N1CC
+,,,,,,,,,,,,,,0.0,,,CID2208981,COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1[N+](=O)[O-]
+,,,,,,,,,,,0.0,,,,,,CID1387323,Cc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
+,,0.0,,,,0.0,,0.0,0.0,,,,,,,,CID2931464,CCN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC
+,,,,0.0,,,,0.0,,,,0.0,0.0,,,,CID654811,CCSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
+,,,,,,,,,,,,,,,0.0,,CID2997881,NC(=O)c1c(N)sc2c1CCCCC2
+0.0,,,,,,,,,,,,0.0,,,,,CID5309776,CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1
+,,0.0,,0.0,,0.0,,,,0.0,,,,,,,CID412753,COC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1
+,,,0.0,,,,,,0.0,,,,,,,,CID5307124,Cc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21
+,0.0,,0.0,,,,0.0,,0.0,,,,,,,,CID2239896,CCOC(=O)CNC(=O)CSc1nc(NCc2ccccc2)nc(N(C)C)n1
+0.0,0.0,0.0,,0.0,0.0,,,,,0.0,,,,,0.0,0.0,CID2159447,CCOc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1
+0.0,,,,,,0.0,,0.0,,,,,,,,,CID2999867,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F
+,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,,,,,,CID2325892,COc1cc(C(=O)Nc2nc(OC)c(-c3ccccc3)c(OC)n2)cc(OC)c1OC
+,,,0.0,,,0.0,0.0,,,0.0,,0.0,,,,,CID3237186,O=C1N(CN2CCC3(CC2)OCCO3)c2ccccc2C12OCCCO2
+0.0,,,,0.0,,,,0.0,,,,0.0,,,,,CID3237873,COc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1
+,,,,,,,,,,,,,,0.0,,,CID16191301,OCC1(CCOc2ccccc2)CCN(Cc2cn[nH]c2-c2ccccc2)CC1
+0.0,,,,,,,,0.0,,0.0,,,0.0,,,,CID2774539,CCCC(=O)c1cc2ccccc2oc1=O
+,,,,,,,,,,,,,0.0,,,,CID2406181,COc1ccc(OC)c(-c2csc(NC(=O)c3ccc4c(c3)OCO4)n2)c1
+,,0.0,,,,,,,0.0,0.0,,,,,,,CID5309445,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(CC(C)C)CC(C)C)O2
+,,,,,,,,,,,,,,0.0,,,CID2096171,N#CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1
+,,,,0.0,,,0.0,0.0,,,,0.0,,,0.0,0.0,CID974449,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1
+,,,,,0.0,,,,,,,,0.0,0.0,,,CID1812011,CC/N=C1/S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1CC
+,,,,,,,,,,,,0.0,,,,,CID2969325,O=C(O)C1CC(=O)N(c2ccc(F)c(F)c2)C1
+0.0,0.0,,,,,0.0,0.0,,0.0,,,,,,,,CID2232324,COc1ccccc1C(=O)NCC(=O)Nc1ccccc1
+0.0,0.0,,0.0,0.0,,,,,0.0,,,,,,,,CID1260284,C=CCn1c(SCc2ccc3nonc3c2)nnc1-c1cccs1
+,,,,,,0.0,0.0,,,,0.0,,,,,,CID3235663,CC1(C)C(c2ccccc2)=NC(c2ccc(F)cc2)N1O
+,,,,,,,,,,,,,,0.0,,,CID1359010,C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)c2ccco2)c1
+,,0.0,,,,0.0,,,,,0.0,,,,,0.0,CID5309865,Cn1cccc1Cc1nnc(SCC(=O)NC2CCCC2)n1-c1ccc(F)cc1
+0.0,,,0.0,,,0.0,0.0,,,,,,,,,,CID887434,Cc1cc(C)c(C)c(OCc2nc(-c3cccnc3)no2)c1
+,,,,,,,,,,,,,0.0,0.0,,,CID2899437,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
+,0.0,,,,,0.0,0.0,,,,,,,,0.0,,CID4113658,O=C(NCc1cccnc1)c1cnc2sccn2c1=O
+,,,,,,,,,,,,0.0,,,,,CID3245791,CCC(C)NC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1
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+,0.0,,,,,0.0,,,0.0,0.0,,,,0.0,0.0,,CID655503,CCn1c(O)c(-c2ccccc2)c(=O)c2ccccc21
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+,,,0.0,,,,0.0,,,,,,,,,,CID3238780,CCn1ncc(C2=NOC(C(=O)N3CCC(C(N)=O)CC3)C2)c1C
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+,,,,,,,,,,0.0,,,,,,,CID4868816,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12
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+,,,,,,,,,,,,,,0.0,,,CID3969903,Cc1cc(NC(=O)c2ccc(-c3ccccc3F)o2)no1
+,,,,,,,,,0.0,0.0,,,,,,,CID2158155,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3cccc(F)c3)c2c1
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+,,,,,,0.0,0.0,,,,,,,,,,CID5309034,Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1
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+,,,,,0.0,,,,,,,,,,,,CID1367953,O=C(Nc1cccc(Cl)c1)Nc1nnc(COc2ccc(F)cc2)s1
+,0.0,,0.0,,,,,0.0,,,,,,,,,CID2926035,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1ccco1
+,,,0.0,,,,,0.0,,,,,,,,,CID664090,CSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
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+,,,,,,,,,,,,,0.0,,,,CID752127,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1
+,,,,0.0,,,,,,,,,,,,,CID649942,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
+,,0.0,,,,,,,,,,0.0,0.0,,,,CID3829743,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1
+,,,,,,,,,0.0,,,,,,0.0,0.0,CID652560,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5[nH]c(C)c(C)c5c4)o3)CC2)cc1
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+,0.0,0.0,,,,,,,,,,,0.0,,,0.0,CID946201,COc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1
+,,,,0.0,,,,,,,,,,,,,CID4549783,CCOC(=O)C1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1
+,,,,,,,,,,0.0,,,,,,,CID1487983,Cn1ncn(-c2ccccc2)c1=S
+,,,,,,,,,,,0.0,,,,,,CID730108,O=C(Nc1ccccc1)c1ccccc1NC(=O)C1CCCCC1
+,,,,,,,,,,,,,0.0,,,,CID2444719,Cc1cccc(-n2nc(CC#N)c(C#N)c2N)c1
+,,,,,,,,,,,,,,0.0,,,CID2094663,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2C)c1C
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+,,,,,,,,,,0.0,0.0,,,,,,CID979985,Cc1ccc(Cc2nnc3n(-c4cccc(C)c4)nc(C(=O)c4ccccc4)n3c2=O)cc1
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+0.0,,,,,,,,0.0,,,,,,,0.0,,CID3238764,CCS(=O)(=O)Nc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)cc1
+,,,,,,,,,,,,,0.0,,,,CID3097921,CCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID2312770,CC(=O)c1cc(C#N)c(SCC(=O)OC(C)C)nc1C
+,,,,,,,,,0.0,,,,,,,,CID541104,COC(=O)C(NC(C)=O)(Nc1nc2c(C)cc(C)cc2s1)C(F)(F)F
+,,0.0,0.0,,,0.0,,,0.0,,,,,,,0.0,CID676219,Cc1cc(NC(=O)CSc2ccc(Cl)cc2)no1
+,,,,,,,,,,,,,,,0.0,,CID3244975,O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1
+,,0.0,0.0,0.0,,0.0,,,,,,0.0,0.0,,,,CID2266004,COc1ccccc1OCCNC(=O)c1cccs1
+,,,,,,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,,CID2330102,CN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C1CCCCC1
+,,0.0,0.0,0.0,,,0.0,,,0.0,,0.0,,,,0.0,CID665698,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccccc2)CO1
+,,,0.0,,,,,,,,,,,,,,CID653592,Cc1ccnc(NC(=O)Nc2cccc(F)c2)c1
+,,,,,,,,,,,,,0.0,,,,CID692216,Cc1cc(OCC(=O)N(C)C2CCCCC2)ccc1Cl
+,,,,,,,,0.0,0.0,,,,,0.0,,,CID2485329,O=C1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2N1
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+,,,,,0.0,,,,,,,,,,,,CID9550495,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccccc1
+,,,0.0,,,,,0.0,0.0,,,,,,,,CID2904517,CCc1ccc(C(=O)NCC2COc3ccccc3O2)o1
+,,,0.0,,,,,,,,,,,,,,CID973788,Cc1cc2ncn(S(=O)(=O)N3CCOCC3)c2cc1C
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+,,,,,,,0.0,,,,,,,,,,CID16072226,COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ncccc2c1
+,,0.0,,0.0,,,,,,,,,,,,,CID3238741,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1OC
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+,,,,,,,,,0.0,,,,,0.0,,,CID5389647,CC(NCCN1CCCCC1)=C1C(=O)NC(=O)NC1=O
+,,,,,,0.0,0.0,,,,,,,,,,CID5309109,CCN(CC)CCCNC(=O)Cn1cc2c(n1)CCC(C)C2
+,,,,,0.0,,,,,,,,,,,,CID5310837,Cc1csc(-c2coc3cc(O)cc(C)c3c2=O)n1
+,,,,,,,,,,0.0,0.0,,,,,,CID3244674,CCOc1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c3oc(=O)sc3c2)cc1
+,0.0,,,,,,0.0,,,,0.0,,0.0,,0.0,0.0,CID653843,O=C(CN1C(=O)CSC1=O)Nc1ccccc1N1CCOCC1
+,,,,,,,,,,,0.0,,,,,,CID1207502,COC(=O)Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21
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+,0.0,,,,,0.0,,,,,,,,,,,CID1253520,Cc1ccc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)c(-n3nc(C)cc3C)nc2c1
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+,0.0,,,,,,,,,,,,,,,0.0,CID3239532,CC(C(=O)N1CCCCC1)n1sc2ccccc2c1=O
+,0.0,,0.0,,,0.0,,,,,,,,,,,CID1077411,COC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N
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+,,0.0,0.0,,,,,0.0,,,0.0,,,,0.0,,CID2213357,CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(C)n1
+,,,,,0.0,,,,,,,,,,,,CID979629,COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
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+,,,,,,,,0.0,,,,0.0,,,,0.0,CID1365837,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCOCC1
+,,,,,,,,,,,,,,0.0,,,CID2423958,CC1(C)CSC(Nc2ccc(F)c(Cl)c2)=N1
+,,,,,0.0,,,,,,,,0.0,,,,CID1474632,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1
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+,0.0,,0.0,0.0,,,,,,,,0.0,,,,,CID656025,c1cncc(-c2nnc(-c3cccnc3)nn2)c1
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+,,,0.0,,,,,,0.0,,,,,,,,CID1246565,O=C(Nc1ccon1)c1ccc2c(c1)OCO2
+0.0,0.0,,,,,,,,,,,,,,0.0,,CID666981,COc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC
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+,,,,,0.0,,,,,,,,,,,,CID2844392,COCCNC(=O)C(=O)NCCc1ccccc1
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+,0.0,,,,,,,,,,,,,,,,CID967063,CS(=O)(=O)Nc1ccccc1C(=O)N1CCOCC1
+,,,,,,,,,,,,,,0.0,,,CID2549596,CCN(CC(=O)NCc1ccc(Cl)cc1)Cc1cc(=O)n2ccsc2n1
+,,,,,,,,,0.0,0.0,,,,,,,CID2122644,CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C
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+,,,,,0.0,,,,,,,,,,,,CID761575,COc1ccc(Oc2ccc(Oc3ccc(OC)cc3)cc2)cc1
+,0.0,0.0,0.0,,,,0.0,,0.0,0.0,0.0,0.0,,,,,CID652523,O=C(COC(=O)c1ccccn1)Nc1nccs1
+,,,,,,,,,,,,,0.0,,,,CID2361413,O=C(OCC(=O)N1CCCc2ccccc21)c1cccnc1Cl
+,0.0,,0.0,,,0.0,0.0,,,,,0.0,,,,,CID2213917,CSc1c(C#N)c(N)c(C#N)c2c1COC(C)(C)C2
+0.0,0.0,0.0,,,,,,,,,,0.0,,,,,CID647360,NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
+,,,,,0.0,,,,,,,0.0,,,,,CID3243238,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCC4)cnc32)cc1C
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+,,,,,,,,,,,0.0,,,,,,CID1476361,Cc1cccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)c1
+,,,,,,,,,,0.0,,,,,,,CID2102834,O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NC1CC1
+,,0.0,0.0,,,,,0.0,,,,,,,,,CID3241937,COc1ccccc1NS(=O)(=O)CC12CCC(CC1=O)C2(C)C
+,0.0,,0.0,,0.0,,,0.0,,,,0.0,,,,,CID717658,COc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
+,,,,,,,,,0.0,,,,,,,0.0,CID652016,Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)cc2c1
+,,,,,,,,,,,,,0.0,,,,CID1091781,CCCc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)c(OC)c1
+,,,,,0.0,,,,,,0.0,,,,,,CID1072152,c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1
+,,,,,,,,,,,,,0.0,,,,CID2381042,O=C(COC(=O)c1ccccc1Cl)NCCC1=CCCCC1
+,,,,0.0,,0.0,,0.0,,,,,,,,,CID2934240,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCC2CCCO2)cc1
+0.0,,,,0.0,,,,,0.0,,,,,,,0.0,CID652504,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(c2ncccn2)CC1
+,,,,,,,,,,0.0,,,,,,,CID2125707,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
+,,,,,0.0,,,,,,,,,,,,CID784296,COc1cc(CNC2CCCCCC2)cc(OC)c1
+,0.0,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,,,0.0,,CID2559652,COc1cccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)c1
+,,,0.0,,,,,,,,0.0,,,,,,CID971476,Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21
+,,,,,,,,,,0.0,,,0.0,,,,CID1073178,COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)o2)cc1
+,,,,,,,,,0.0,,,,,,,,CID1446983,CC(=O)N(C)c1nnc(-c2ccccn2)s1
+,0.0,0.0,,,,0.0,,,,,,,,,,,CID2854755,COC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1
+0.0,0.0,0.0,,,,,,,0.0,,,0.0,,,,0.0,CID899246,Cc1ccc(C)n1NC(=O)c1ccccc1Cl
+,,,,,,,0.0,,,,,0.0,0.0,,,,CID653280,Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
+,,,,0.0,,,,,0.0,0.0,,,,,0.0,,CID662758,CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1
+,,,,,,,,,,,,,,0.0,,0.0,CID646898,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID2834538,O=C1NC2(CCCCC2)C(=O)N1CCS(=O)(=O)Oc1ccc(Br)cc1
+,,,,,,,,,,,0.0,,,,,0.0,CID666552,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1
+0.0,,,,,,,,,,,,0.0,,0.0,,,CID2997870,O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
+0.0,,0.0,0.0,,,,0.0,0.0,,0.0,0.0,,,,,0.0,CID3238850,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C3CCCCC3)cc12
+,,,,,,0.0,,,,,,0.0,,,,,CID2097025,COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(S(N)(=O)=O)cc4)CC3=O)n2)cc1OC
+,,,,,,,,,,,,,0.0,,,,CID1791967,C=CCN(CC=C)C(=S)NC(=O)c1ccc(C)c(Br)c1
+,,,,,0.0,,,,,,,,,,,,CID712625,COc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3C)cc2c1
+,,,,0.0,,0.0,,,,0.0,,,,,,,CID649015,O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3
+,,,,,,,,,,,,,,,0.0,,CID5307860,COc1ccc(N2CCN(CCCNS(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1
+0.0,0.0,,,,,,,,,,,,,,0.0,,CID656319,CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
+,,,,,0.0,,,,,,,,,0.0,,,CID4194806,CCC(C)/N=C/c1c(NCc2ccco2)nc2c(C)cccn2c1=O
+0.0,,0.0,,,,,,,,0.0,,,,,,,CID1298215,COc1ccc(S(=O)(=O)NCc2ccco2)cc1-c1nnc2c3ccccc3c(C)nn12
+,0.0,,0.0,,,,,,,,0.0,0.0,,,,0.0,CID616821,O=C1CCCc2nc(N3CCCCC3)sc21
+,,,,,,,0.0,0.0,,,,0.0,,,,,CID5309551,CCCN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1
+,,,,,,,,,,,,,0.0,,,,CID5171395,COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccncc3)c([N+](=O)[O-])c2)cc1
+,,,,,,,,0.0,,,0.0,,,,,,CID846178,CC(C)(C)c1nnc(NS(C)(=O)=O)s1
+0.0,0.0,0.0,0.0,,0.0,,,,,0.0,,,,,,,CID667153,C=CCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O
+0.0,,,,,,,0.0,,0.0,,,,,,,,CID1310712,CC(=O)Nc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)cc1
+,,,,,,,,,,,,,,0.0,,,CID3577558,Cc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1
+,0.0,,0.0,,,,,,0.0,0.0,0.0,,,,,,CID644678,Cc1nnc(NC(=O)Oc2ccccc2)s1
+0.0,0.0,,,,,,,,,,,,,0.0,0.0,,CID5307369,O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1
+,,,0.0,,,,,,,,,,,,0.0,,CID645362,CCCCSc1nn[nH]n1
+,0.0,0.0,,,,,,,0.0,0.0,,,,,,,CID666197,Cc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1
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+,0.0,,,,,,,,,,,,,,0.0,0.0,CID3244710,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCc2ccccc2C1
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+,,,,,,,,,,,,,,0.0,,,CID2278931,COc1cc(Br)c(CCNC(=O)c2ccco2)cc1OC
+,,0.0,,,,,,,,,,,,,,,CID651258,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1
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+,0.0,,,,,,,,,,,,,,,,CID5307628,Cn1c(C(=O)NC2CC2)cc2c(=O)n(C)c3ccccc3c21
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+,,,,,,,,,,,0.0,,,,,,CID694200,O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CCC2
+,,,,,,,,,,,,,,,,0.0,CID2104654,O=C(COC(=O)c1ccc[nH]c1=O)c1ccc(Cl)s1
+,,,,,0.0,,,,,,,,,,,,CID5337394,COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2cccs2)C1=O
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+,,,,,0.0,,,,,,,,,,,,CID1380285,O=C(/C=C/c1ccco1)NC(=S)N(Cc1ccccc1)c1ccccc1
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+,,,,,,,,0.0,0.0,,,,,,,,CID2787076,CSCCC(NC(=O)c1ccco1)C(=O)O
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+,,0.0,,0.0,,0.0,,,,,,,,,0.0,,CID649353,c1ccc(Cn2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1
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+,0.0,,0.0,,,,0.0,,,,,0.0,0.0,,,,CID5307528,Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)no1
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+,,,,,0.0,,,,,,,,,,,,CID2185044,O=C(COc1ccccc1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1
+,,,,,,,,0.0,,,,,,,,,CID848366,CC(C)NC(=O)c1ccccc1NC(=O)CCc1ccccc1
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+0.0,,,,,,,,,,,,,,,0.0,0.0,CID3244627,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
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+,,,,,,0.0,,0.0,,,,,,,,,CID3000151,O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc2c(c1)OCO2
+0.0,,,,,,,,,,0.0,,0.0,,,,0.0,CID3241412,COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4ccccc4C)n3)cc2)cc1
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+,,0.0,,0.0,,,,,,,,,,,,,CID3243902,CCOC(=O)C1CCCN(C(=O)c2cc3c(C)nc4ccccc4c3o2)C1
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+,0.0,,,,,0.0,0.0,,,0.0,,,,,,,CID743371,Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
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+0.0,,,,,,,,,,0.0,,,,,,,CID655223,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
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+,0.0,,,0.0,,0.0,,,0.0,0.0,,,,,,,CID2998166,CCCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(S(N)(=O)=O)ccc21
+0.0,,0.0,,,,,,,,,,,,,,,CID869658,COc1ccc(Nc2nc3ccccc3nc2C)cc1
+,,,0.0,,,,,,,,0.0,,,0.0,,,CID663040,Cc1sc(-n2c(C)ccc2C)c(C#N)c1C
+,,0.0,,0.0,,,0.0,,,,,,,,,0.0,CID3241000,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21
+,0.0,,,,,,0.0,,,,,,,,,,CID5307417,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
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+,,,,,,,,0.0,,,,,,,,,CID771622,COc1ccc2nc(N3CCOCC3)cc(C)c2c1
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+0.0,,0.0,,,0.0,,,,,0.0,,0.0,,,0.0,0.0,CID3239975,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1Cc1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID2338542,O=C(c1ccccc1)c1nnc(-c2ccncc2)o1
+,,,,,,0.0,,,,,,,,,,,CID770525,CCS(=O)(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1
+,,,0.0,0.0,,0.0,,,,,,,,,,,CID2850940,CSCCC(=O)Nc1ccc(C(C)=O)cc1
+,,,0.0,0.0,,,,,0.0,0.0,,0.0,,,0.0,0.0,CID1384156,CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1
+,,,,,,,0.0,,,,,,,,,0.0,CID3240209,CCOC(=O)c1s/c(=N/C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
+,,,,,,,,,,,,,0.0,,,,CID1477645,CC(=O)c1sc(-c2ccccc2Cl)nc1C
+,,0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,0.0,,,,CID2253990,COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1
+,,,,,,0.0,0.0,,,,,,,,0.0,,CID68487,c1cncc(-c2cccnc2)c1
+,,,,,,,,,,,,,0.0,,,,CID2462108,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2sc3c(c12)CCCC3
+,,,,0.0,,,0.0,,,,,,,,,0.0,CID1214419,O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
+,,,,,0.0,,,,,,,,,,,,CID5341113,C=CCOc1nc(-c2cccnc2)nc2ccccc12
+,,,0.0,,,0.0,0.0,,0.0,,,,,,,,CID657319,COc1ccc(C(=O)Nc2cccnc2)cc1C(=O)Nc1cccnc1
+,,,,,,,,,,,,,0.0,,,,CID1534748,C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1
+,0.0,,0.0,,,,,0.0,,,,0.0,,,,,CID3239196,O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccco1
+,,,,,,,,,0.0,0.0,,,,,,,CID1262882,CC(=O)c1oc2ccccc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O
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+,,,0.0,,,,,0.0,,,0.0,,,,,,CID733285,CCOC(=O)c1c(NC(=O)COC)sc(C(C)=O)c1C
+,,,,,,,,,,,0.0,,,,0.0,,CID794007,O=c1cccccc1NCc1ccccc1
+,,,,0.0,,,,0.0,,,,,,,,,CID3245720,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCC1CCCO1
+,,,,,,,,0.0,,,,,,,,,CID1298840,CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1
+,,,0.0,,,,,,,,,,,,,,CID5389666,CCC(Nc1ccc(OC)cc1OC)=C1C(=O)NC(=O)NC1=O
+,,,,,0.0,,,,,,,,,,,,CID5341256,O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
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+,,,,,,,,,,,,,,0.0,,,CID5708162,O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1
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+,0.0,0.0,,,,,,,,,,,,,,0.0,CID3243167,Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccccc1)C2
+,,0.0,,0.0,,,,0.0,0.0,,,0.0,,,,,CID847943,CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
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+,0.0,,,,,,,,,,,,,,,,CID646038,C=CCN1C(=O)C(CC(=O)NCC)S/C1=N\c1ccc(S(N)(=O)=O)cc1
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+,,,,,0.0,,,,,,,,,,,,CID9601192,O=C(CC1SC(N/N=C/c2ccccc2)=NC1=O)Nc1ccc(C(=O)O)cc1
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+0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,CID661226,CC1(C)CC(NC(=O)c2coc(=O)c(Br)c2)CC(C)(C)N1
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+,0.0,,0.0,,,0.0,,,,,,,,,0.0,,CID648833,CC1CCN(C(=O)CSc2nncn2-c2ccccn2)CC1
+,,,,,,,,,,,,,0.0,,,,CID2150833,COc1cccc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)c1
+,,,,,,,,,,,,,0.0,,,,CID2446123,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1
+,0.0,,,,,,,,,,,0.0,,,0.0,0.0,CID1121183,O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1
+,,,,,,,,,,,,,,,,0.0,CID2998879,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
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+,,,,0.0,,,0.0,,,,,,,,,,CID1348802,O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCOCC1
+0.0,,,0.0,,,0.0,,0.0,,0.0,,,0.0,,,,CID664779,COc1ccc(-c2ccc(-c3noc(C4CCCCC4)n3)c(OC)n2)cc1
+,0.0,,,0.0,,,,,,,,,,,,,CID3239395,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1
+,0.0,,,,,,,,0.0,,,,,,,,CID645167,Cc1ccc(C(C)n2cc(C(=O)NCc3ccncc3)nn2)cc1
+,,,0.0,,,,0.0,0.0,0.0,,,,,,0.0,,CID1946056,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21
+,,,,,,,,,,,,,,0.0,,,CID2432412,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2C)s1
+,,,,0.0,,0.0,,,,,,,,,,,CID3245743,CC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1
+,,,0.0,,,0.0,,,,,,,,,,,CID470918,O=C(Nc1nccs1)c1cnccn1
+,,,,,0.0,,,,,,,,,,,,CID3556295,CCCCCCc1ccc(OCC(=O)OC)cc1OCC(=O)OC
+,0.0,,,0.0,,,,,,,,,,,,0.0,CID2105283,Cn1c(SCCOc2ccccc2Cl)nnc1-c1ccncc1
+,,,,,,,,,,,,,0.0,,,,CID750297,CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
+,,,,,,,,,,,,,,0.0,,,CID2208169,Cc1cccc(NC(=O)/C(C#N)=C\c2cccnc2)c1
+,0.0,,,,0.0,,,,,,,0.0,,,0.0,0.0,CID658323,CC1(c2ccc3noc(-c4ccc(Cl)cc4)c3c2)OCCO1
+,,,,,0.0,0.0,,,,,,,,0.0,,,CID655912,Cc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1
+,,,,,,,,,,,0.0,,,,,,CID3275785,CC(C)C(CCNC(=O)CC(Cc1ccccc1)c1ccco1)c1ccco1
+0.0,0.0,,,,,,,,,,,,,,,,CID646130,Cn1ncc2c1ncn1c(-c3ccccc3Cl)nnc21
+,,,,,,,,,,,,,0.0,,,,CID1556124,CCOC(=O)Cc1csc(NC(=O)/C=C\c2ccccc2)n1
+,,0.0,,0.0,,,,,,0.0,,,,,,,CID608970,C=CCSc1nc(=O)c2ccccc2[nH]1
+,,,,,,,,,0.0,,,,,,,0.0,CID644485,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1
+,0.0,,,,,0.0,0.0,,,,,,,,,0.0,CID658069,CCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3
+,,0.0,0.0,,,,0.0,0.0,,0.0,,,,,,,CID2888549,Cc1ccc(S(=O)(=O)NC2CCCC(C(=O)O)C2)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID1734121,CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S
+0.0,,0.0,,,,,,,0.0,,0.0,,,,,,CID653415,CCOC(=O)Cn1nnnc1C(CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1
+,,,,,0.0,,,0.0,,,,,,,,,CID772774,Cc1cccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n1
+,,,,,,,,,,,,,0.0,,,,CID4663991,CCN(C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
+,,,,,,0.0,,,,,,0.0,,,,,CID663994,CN(C)c1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1
+,,,,,,,,,,,0.0,,,,,,CID2035723,CN(C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID4874920,CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1)c1ccccc1
+,,,,,,,0.0,,,,,,,,,,CID6398913,Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)o2)c1
+,,,0.0,,,,,,0.0,,,0.0,,,,,CID669817,O=C(Cc1cccs1)Nc1ccc(Cl)cc1
+0.0,,,,,,0.0,,,,,,,,,,,CID2106461,CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21
+,,,,,,,,,,,0.0,,,,,,CID3221278,COc1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
+0.0,,,,,,,,0.0,,0.0,0.0,,,0.0,,0.0,CID1945308,COc1ccc(Br)cc1-c1noc(-c2ccncc2)n1
+0.0,,,,,,,,,,,0.0,,,,,0.0,CID659277,COC(=O)c1cc(Br)c(=O)n(Cc2cccnc2)c1
+,,,,,,,,,,,0.0,,,,,,CID61055,NCCCN1CCOCC1
+,,,,,,,,0.0,,,,,0.0,,,,CID653413,COc1cc(Cn2c(C(=O)O)cc3sccc32)cc(OC)c1OC
+,,,,,,,,,,,1.0,,,,,,CID6113170,N#C/C(C(N)=O)=C1/CCc2ccccc2N1
+,0.0,0.0,,,,0.0,,,,,,,,,0.0,0.0,CID711851,O=C1NCCN1C(=O)c1cccc(Cl)c1
+,,,0.0,,,0.0,,,,,,0.0,,,,,CID663876,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)(C)C)c1
+0.0,0.0,,,,,0.0,0.0,,,0.0,,,,,,,CID666080,Cc1[nH]c(N2CCN(C)CC2)nc(=O)c1Cc1cccc2ccccc12
+,,,,,,,,,0.0,,,,0.0,,,,CID3141392,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)cc1
+,,0.0,,,,,,,,,0.0,0.0,,,,,CID804580,Cc1cc2nc3c(c(=O)n2[nH]1)CCCC3
+0.0,,0.0,0.0,,,0.0,,,,,,0.0,,,,,CID1262685,COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1
+,,,,,,,0.0,,,,,,0.0,,,,CID655567,CC(C)c1[nH]nc2c1C(C(C)C)C(C#N)=C(N)O2
+,,,,,,,,,,,,,0.0,,,,CID15945568,Cc1ccc(C)c(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(C)c2)c1
+,,,0.0,,,,0.0,,,,,,,0.0,,,CID669300,O=S(=O)(Cc1ccccc1)Nn1cnnc1
+,,,0.0,,,0.0,,0.0,0.0,0.0,,,,,0.0,,CID650592,CCCn1c(O)c(C(=O)Nc2nnc(CC)s2)c(=O)c2ccccc21
+,,0.0,0.0,,,0.0,,0.0,,0.0,,,,,,0.0,CID2931826,CCCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1
+,0.0,0.0,,,,,0.0,,,,,,,0.0,,,CID2312275,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccn2)c1
+,,,,,,,,,,,,,,0.0,,,CID2970784,CC1(C(=O)N2CCN(c3ccccc3)CC2)CC1(Cl)Cl
+,,,,,,,,,,,,,0.0,,,,CID2888110,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1
+,,,,,0.0,,,,,,0.0,,,,,,CID1001961,COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccc(C)cc1
+,,,,,,,,0.0,,,,,,,,,CID2283032,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1Cl
+,,,,,0.0,,,,,,,,,,,,CID2883523,Cc1ccc(C)c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1
+,,,,,,,,,,0.0,,,,,,,CID1252133,COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc12
+,,,,,,,,0.0,,,,,,,,,CID1276711,CCOC(=O)Cn1cnc([N+](=O)[O-])n1
+0.0,,,,,,,,,,,,0.0,,,,,CID661488,Cc1cc(C)n(CC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1
+0.0,,,,,,,,,,,,,,0.0,,,CID3242754,Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCCC4)n2)cc1
+,,,,,,,,,,,,,,0.0,,,CID980009,COC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
+,,,,,,,0.0,,,,,,,,0.0,,CID689500,COc1ccccc1C(=O)Nc1ccccn1
+,,,,,,,,,,,,,,0.0,0.0,0.0,CID2975025,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1
+,,0.0,,,,,,,,,,,,,0.0,0.0,CID3244926,Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N(C)c3ccccc3)c12
+,,,,,,0.0,,,,0.0,,,,,,,CID2998352,CCC(C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
+,,,,,,,,,,,,,,0.0,,,CID16192308,CCn1ncc(C2CC3CN(Cc4ccccc4C)C(=O)C34CCCN24)c1C
+0.0,,0.0,,,,,,0.0,,0.0,0.0,,,,,0.0,CID2204270,O=C(CCc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
+,,,,,,0.0,,,,,,0.0,,,,,CID5389668,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccco1
+,,,,,,,,0.0,0.0,,,,,,,,CID1970891,CCOC(=O)CSCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12
+,,0.0,,0.0,0.0,,,,0.0,0.0,,,,,,0.0,CID3235925,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c2cccnc12
+,,,,,,,,,,,,,0.0,,,,CID3259062,Cc1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1
+,,0.0,,,,0.0,,0.0,,,,,,,,,CID3235877,COCCN1Cc2cccc(C(=O)Nc3cccc(OC)c3)c2C1=O
+0.0,,,,,0.0,,,,,,,,,,,,CID655603,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C
+,,,,,,,,0.0,,,,,,,,,CID4118105,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
+0.0,0.0,0.0,0.0,0.0,,,,,,0.0,,0.0,,,0.0,,CID2999080,CC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
+,,0.0,,,,,0.0,,,,,,,,0.0,,CID3236175,Cc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1
+,,,,,,0.0,0.0,0.0,,0.0,,,0.0,,,,CID2233549,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccco2)cc1
+0.0,,,,0.0,,,,,0.0,,,,,,,,CID1152583,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
+0.0,,,0.0,0.0,,0.0,,,0.0,0.0,,,,,,,CID660755,CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3
+,,,,,,,,0.0,,,,,0.0,,,,CID2904096,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1
+,,0.0,0.0,,,,,,0.0,,,,0.0,,0.0,,CID2184018,COCCCNC(=O)COc1ccc(Cl)c(C)c1
+,,,,,0.0,,,,,,,,,,,,CID2876441,O=C(O)c1ccc(SC(C(=O)O)c2ccccc2)cc1
+,0.0,,,,,,0.0,,,,,0.0,,0.0,,,CID716782,Cc1ccnc(-n2c(C)nc3ccccc3c2=O)c1
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+0.0,,,,,,,,,,,,,,,0.0,,CID2937026,COC(=O)CN(C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
+,0.0,0.0,,,,,,,,,,,,,0.0,,CID2955340,COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1C
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+,,,,,,,,,,,,0.0,,,0.0,0.0,CID646218,O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCN(c2ccccc2)CC1
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+0.0,,,,,,,,,,0.0,,,,,0.0,,CID2057833,Brc1ccccc1OCCCN1CCOCC1
+,,,0.0,,,,,,,,,,,,,,CID976069,C/C=C(\C)c1nnc(NC(=O)C(C)C)s1
+,0.0,0.0,,,,,,,,0.0,,,,,,,CID645046,Cc1cnc(C(=O)Nc2ccc(C(=O)N(C)C3CCCCC3)cc2)cn1
+0.0,0.0,0.0,,,0.0,,,,,,,,,,,,CID5307403,CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cccnc12
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+,0.0,,0.0,0.0,,,,,,0.0,,0.0,,,,0.0,CID752432,CCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1
+0.0,,,,,,,,,,,,,,,,0.0,CID4581051,CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1
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+,,,,,,,,,,,,,,0.0,,,CID3603162,CC(NC(=O)COC(=O)CCc1ccccc1)c1ccccc1
+,0.0,,0.0,,,,,,,,,,,,,,CID2155050,OCCOCCNc1ncnc2nc[nH]c12
+,,,,,,,,,,,,0.0,,,,,CID3244894,O=C(NCc1ccc(F)cc1)c1noc2c1CCCC2
+,,0.0,,,,,,,,,,,0.0,,,,CID5310497,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccc(Cl)cc1
+0.0,,,,,,,,,,,,0.0,,,,,CID3242946,Cc1ccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1
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+0.0,,,,,,,0.0,,,,,,,,0.0,,CID687427,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CCC3
+,,,,,,,,,,,,0.0,,,,,CID713701,CC(C)Sc1nc2ccccc2n1CC(N)=O
+,,,0.0,,,,,,,,0.0,,,,,,CID959482,O=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2
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+,0.0,,,,,0.0,,,,,,0.0,,0.0,,,CID852903,COc1nc(C)ccc1-c1noc(-c2ccco2)n1
+,,,,,,,,,,,,,0.0,,,,CID2289770,O=C(CSCc1c[nH]c(=O)[nH]c1=O)OCC(=O)c1ccc(Br)cc1
+,0.0,0.0,,,,,,,,,,,,,,,CID3242244,COc1cc(C(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
+,0.0,,,,,,0.0,0.0,,,,,,,,0.0,CID3240226,O=C(Cc1ccccc1)OCn1nnc2ccccc2c1=O
+,,,,,,,,,,,,,0.0,,,,CID779214,Cn1ncc(Cl)c(Oc2ccc(C(C)(C)C)cc2)c1=O
+,,0.0,,,0.0,0.0,,,,,,,,0.0,,,CID649631,CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2
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+,,,,,,,,,,,,,,0.0,,,CID1299110,COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1
+,,,,,,0.0,,,,,,,,,,,CID2910697,CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
+,0.0,,0.0,0.0,,,,,,0.0,,0.0,,,,,CID2998542,CC(Sc1nnnn1C)C(=O)Nc1ccc(N2CCOCC2)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID737593,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1
+,,,,,0.0,,,,,,,,,0.0,,,CID5711297,CCOC(=O)C1=C(C)N=C2N=CNN2C1c1cccnc1
+,0.0,,0.0,0.0,0.0,,,,,,0.0,,,,,,CID3236473,COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]c2=S)cc1
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+,0.0,,,,,,,,,,,,,,,,CID3244951,CCCCn1c(=S)[nH]c2ncccc2c1=O
+,,,,,,,,0.0,,0.0,,,,,,,CID1717706,CCCCCCCCS(=O)c1sc2nc(C)cc(C)c2c1N
+,,0.0,,,,0.0,,,0.0,,,,,,,,CID664398,CC(C)Sc1nc(N)c2c3c(sc2n1)CN(C)CC3
+,,,,,,0.0,0.0,,,,,,,,,,CID655529,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
+0.0,,0.0,,0.0,,,,0.0,,0.0,,,,,,,CID1022002,Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C
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+,0.0,,0.0,,,,,,,,,,,,,,CID2093786,O=C(COc1ccc(-n2cnnn2)cc1)NC(=O)NCc1ccccc1
+0.0,,0.0,,,,0.0,,0.0,0.0,0.0,,,,,,,CID2998162,Cc1noc(C)c1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O
+,,,,,,0.0,0.0,,,,,,,,,,CID660889,O=C(CC(c1ccco1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
+,,0.0,,,,0.0,,,,,,,,,,,CID2055845,Cn1c(=O)n(C)c2cc(S(=O)(=O)O)ccc21
+,,,,,,,,,,,,,,0.0,,,CID5071220,O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1Br
+,,,,0.0,,,,,,,,,,,0.0,0.0,CID2910341,COC(=O)COC(=O)CC(CC(N)=O)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID16191270,CCN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
+,0.0,,,,,,,,0.0,0.0,,,0.0,,,,CID655193,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC
+,,,,,0.0,,,0.0,,0.0,,,0.0,,,,CID1380835,CCC1(CC)C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
+,0.0,0.0,0.0,,,0.0,,,,,,,,,0.0,,CID3236849,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1
+,,,,,,,,,,,,,0.0,,,,CID2469450,Cc1nc2ccccc2nc1OCC(=O)Nc1ccccc1
+0.0,0.0,0.0,,,,,,,0.0,,,,,,,,CID645074,O=c1nc(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)[nH]c2ccccc12
+,,,,,,,,,,,,,,0.0,,,CID4646908,CCN(CC)c1ccc2cc(C(N)=O)/c(=N/NC(=O)c3ccncc3)oc2c1
+,,,,,0.0,,,0.0,,,,,,,,,CID4457709,COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3cccc(C)c3C)n2)cc1
+0.0,0.0,,0.0,,,,,0.0,,0.0,,,,,,0.0,CID713340,Cc1cccc(NC(=O)COc2nsnc2N2CCOCC2)c1
+,0.0,,,,,,,,,,,,,,0.0,0.0,CID893566,CCOC(=O)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1O
+,,,,,,,,,,,,,,0.0,,,CID1814803,CCOCCCNCc1cc(Br)ccc1OCc1ccccc1
+0.0,,,,0.0,,0.0,0.0,,,,,,,,0.0,,CID3322087,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCCCC2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2204431,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
+,,0.0,,0.0,,,,0.0,,,,,,,,,CID2218643,COCCSc1nnc(NC(=O)Cc2cccs2)s1
+,,,,,,,0.0,0.0,,,,,0.0,,,,CID1922,Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
+0.0,0.0,,0.0,,,,,0.0,,,0.0,,,,0.0,0.0,CID647784,CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccco1
+,,0.0,,0.0,,,,,,,,,,,,,CID2052845,CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)o3)nc3c(c2=O)SCC3)cc1
+,,,,,,,,,0.0,,,,,,,,CID3224629,CC(C)(C)NC(=O)Cn1c(SCC(=O)Nc2nccs2)nc2ccccc21
+,,,,,,,,0.0,,,,,,0.0,,,CID2379506,Cc1n[nH]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1=O
+,,0.0,,,,,,,,0.0,,0.0,,0.0,,,CID2155192,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(OC)c1
+,,0.0,,,,,0.0,,,,0.0,,,,,,CID1078338,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCN(C)C)c2c1
+,,,,,,,,,0.0,,,,,,,,CID3243070,Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O
+,,,,,,,,,,,0.0,,,,,,CID4668362,Cc1cccc(N2CCN(C(=O)CN3CCOc4ccccc43)CC2C)c1
+,,,,,,,,,,,,,,,0.0,,CID5308717,CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O
+,0.0,0.0,,,,0.0,,,,,,,,,0.0,,CID5309983,CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1
+,,,0.0,,,,,,,,,,,,,,CID900091,CCOC(=O)CSc1nccc(N(C)C)c1C#N
+,,,,,,,,,,,,0.0,,,,,CID652956,COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O
+,,,,,,,0.0,,0.0,,0.0,0.0,,0.0,,,CID660658,CCCCOc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1
+,,,,,0.0,,,,0.0,,,,,,,,CID2870139,COc1ccc(C(=O)NCC2OCCc3ccccc32)cc1
+,,,,,,,,,0.0,,,,,,,,CID1953420,CN(C)C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
+,,,,,0.0,,,,,,,,,,,,CID1747288,CCc1ccc(/C=C\C(=O)N2CCc3ccccc3C2)cc1
+,0.0,0.0,,,,,,0.0,,,0.0,,,,,0.0,CID2322493,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(N(C)C)c1
+0.0,,0.0,0.0,0.0,,,0.0,,,,,,,,,,CID3543391,Oc1c(C(c2ccccc2)N2CCCCC2)sc2ncnn12
+0.0,,,,,,,,,,0.0,,,,,,0.0,CID5308200,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(F)cc1
+,,,,,0.0,,,,,,,,,,,,CID5735640,CCSc1nnc2c(n1)OC(c1ccccn1)N(C(C)=O)c1ccccc1-2
+,,,,,0.0,,,0.0,,,,,,,,,CID2854484,Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc32)c(=O)n1
+,,,,,0.0,,,,,,,,,,,,CID2270563,O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1Cl
+,0.0,0.0,0.0,,,,,,,,0.0,,,,,,CID650229,CCCc1cc(Nc2cccc(OC)c2)n2ncnc2n1
+,,,,,,,,,,,,,0.0,,,,CID1325807,Cc1ccc2cc(/C=C3\N=C(c4ccccc4)OC3=O)c(N3CCOCC3)nc2c1
+,,,,,,,,0.0,,,,,,,,,CID1071222,O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
+0.0,,,,,,,,,,,,,,,,0.0,CID1246633,COc1ccc(Cl)cc1NC(=O)N1CCN(C2CCCCC2)CC1
+,,,,,0.0,,,,,,,,,,,,CID11957287,CCn1c(NC(=O)Nc2cccc(C)c2C)cc2sccc21
+0.0,,0.0,0.0,,,,,,,,,,,0.0,,,CID2809408,Clc1ccc(C2Nc3ccccc3-n3cccc32)cc1
+,0.0,,0.0,0.0,,,0.0,,,,,,,,0.0,0.0,CID1077711,CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
+0.0,0.0,0.0,,,,,,,,,,,,,,,CID647949,N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
+,,,,,,0.0,,,,,0.0,,,,,0.0,CID972100,COc1ccc(C)cc1NC(=O)NCCC1=CCCCC1
+,0.0,,,,,0.0,,,,,,0.0,,,,0.0,CID2745204,O=C(c1cc(-c2cccs2)on1)N1CCCCC1
+,,,,,,,,,,,,,0.0,0.0,,,CID597703,FC(F)c1nc2ccccc2[nH]1
+,,,,,,,,,,,,,,0.0,,,CID2913231,O=S(=O)(NC1c2cccc3cccc(c23)C1Sc1ncccn1)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID2334814,CN(c1ccc(OCC(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
+0.0,,,,,0.0,0.0,,,,,,,,,0.0,,CID751759,Cc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccco1
+,,,,,0.0,,,,,,,,,,,,CID1366304,COc1cccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1OC
+,,,,,,,,,,,,,,,0.0,0.0,CID1019679,CCOC(=O)N1CCN(c2nc(=S)n(-c3ccccc3)c(C)c2C(C)=O)CC1
+,,,,,,,,,,,,,,0.0,,,CID1330056,CCOc1cc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)ccc1O
+,,,,0.0,,0.0,,,,,,0.0,,,,,CID3239267,O=C(NCc1ccco1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
+,,,,,0.0,,,,,,,,0.0,,,,CID833356,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21
+,,,,,,,,,,,,,,0.0,,,CID7206007,Cc1ccc(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cc1
+,,,,,,,,0.0,0.0,,,0.0,,,,,CID767119,COc1ccccc1NCN1C(=O)CCC1=O
+,,,,0.0,,0.0,,,,,,0.0,,,,,CID1245926,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
+0.0,,,,,,,,,0.0,,,,,,0.0,,CID1560394,CCCCN(C)Cc1c(C)[nH]c2c(Cl)cccc2c1=O
+0.0,,,0.0,,0.0,,0.0,,,,,,,,,,CID2184400,N#CCCn1cc(/C=N/O)c(-c2ccc(-c3ccccc3)cc2)n1
+0.0,,,,,0.0,,,,,,,,,,,0.0,CID3235853,CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(C)o2)cc1
+,,,,,,,,,,,0.0,,,,,,CID849946,CCN(CC)S(=O)(=O)c1cc(OC)c(Cl)cc1Cl
+,,,,0.0,,,,,,,,,,,,,CID645027,Nc1c(C(=O)NC2CCCC2)sc2nc(-c3cccs3)ccc12
+,,0.0,,,,0.0,,,0.0,0.0,,,,,0.0,,CID1246637,COc1ccccc1CCNC(=O)c1ccoc1C
+0.0,,,,,,,,,,0.0,,,,,,,CID665494,Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1
+,,,,,,,,,,,,,,0.0,,,CID757316,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccncc2)c1
+,,0.0,0.0,,,,,,,0.0,0.0,0.0,,,0.0,0.0,CID1825648,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12
+0.0,0.0,0.0,,0.0,0.0,,,,,,,,0.0,,,,CID3245964,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccs1
+,,0.0,,,,,0.0,0.0,,,,,0.0,,,,CID4113286,COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(NC(C)=O)cc3)c2=O)c1
+,,0.0,,,,,,,,,,,,0.0,,,CID666569,Cc1c2c(nc3nc4ccccc4n13)CCCC2=O
+0.0,0.0,0.0,,,,,,0.0,0.0,,,,,,0.0,0.0,CID2859649,CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
+,,,,,,0.0,0.0,,,,,,,,,,CID116583,O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCOCC3)cc2)cc1)N1CCOCC1
+,,,,,,,,,,,,,,,0.0,,CID5308101,O=C(NCc1cccs1)c1cc2c(s1)-c1ccccc1OC2
+0.0,,,,0.0,,,,,,0.0,,,,,,,CID3241518,Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCC(N4CCCCC4)CC3)sc21
+0.0,0.0,,,0.0,,,,,,,,,,,,,CID3245976,Cn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21
+,0.0,,,,,,,0.0,,,,,0.0,,,,CID649874,O=C(O)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
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+,,,,,,,,,,,,,0.0,,,,CID2562649,Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1
+,,,,,,,,,,,,,,,0.0,,CID5309020,CCOc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)N=C3N=C(CCCO)NN32)cc1
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+,,,,,,,,,,,,,0.0,0.0,,,CID1265276,COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C(C)C
+,,,0.0,,,,0.0,,,,,0.0,,,,,CID3239368,COc1ccc(CN2CC(C(=O)NCc3ccccn3)CC2=O)cc1
+,0.0,0.0,,,,,,,,,,,,,0.0,,CID2426510,Cc1cc(=O)n2c(ccc3ccccc32)c1C#N
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+,0.0,,,0.0,,,,,0.0,,,,,,0.0,,CID662890,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1
+,0.0,0.0,,0.0,0.0,0.0,,,,,,,,,0.0,,CID2004544,O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1F
+,0.0,,,,,,0.0,0.0,,,,,,,,,CID652093,COc1ccc(-c2ccc(-c3nnc(-c4cc(OC)ccc4OC)o3)cc2)cc1
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+,,,,,,,,,,,,,,0.0,,,CID781782,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(N)cc2)C1
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+,,0.0,,,0.0,,,,,,0.0,0.0,,,,0.0,CID3236715,CN1CCN(CCCNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1
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+,,0.0,,,,,,,,,,,,,,,CID756705,COc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1
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+,,,,,,,,0.0,,,,,,,,,CID798516,CCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1
+,,,,,0.0,,,,,,,,,0.0,,,CID771902,Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])n1
+,,,,,,,,,,,,,,0.0,,,CID1313393,COc1ccc(C(=O)NCC(=O)OCc2ccc(Br)cc2)cc1
+,,,,,,,,,,0.0,0.0,,,,,,CID851516,Cc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
+,,0.0,,,,,,,,,,,,,,,CID2998806,COc1ccc(OC)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1
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+,,,,,,,,,,,0.0,0.0,,,,,CID657557,COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC
+0.0,,,,,,,,,,0.0,,,,,,0.0,CID644735,Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
+0.0,,0.0,,,,,0.0,0.0,0.0,,,,,,0.0,,CID645492,Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1
+,,,,,,,,,0.0,0.0,,,,,,,CID1327814,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
+,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,0.0,,,,,CID970117,Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O
+0.0,,,,,,,,,,,,,,,,,CID5309546,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br
+0.0,0.0,,,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,,,CID1244711,CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1
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+,,,,,0.0,,,,,,0.0,,,0.0,,,CID1473826,Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1
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+,0.0,,,0.0,,,0.0,,,,,0.0,,,,,CID646412,CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
+,,1.0,,0.0,0.0,,,,,,,,,,,,CID3245395,COCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C
+,,,,,,,,,,,,,,,0.0,,CID2953439,c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
+,,,,,,,,,0.0,0.0,,,,,,,CID9551441,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
+,,,,0.0,,,,,,0.0,,0.0,,,,,CID1243220,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)N1CCOCC1
+,,,,,0.0,,,,,,,,,,,,CID2286843,Cc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1
+,,,,,,0.0,,,,,,,,,,,CID3236455,CCOC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCN(C(=O)OCC)CC1)O3
+,,,,,,,,,,,,,0.0,,,,CID1485910,CC(C)(C)C(=O)c1cnc(Nc2ccccc2Cl)s1
+,,,,,,,,,,,,,,0.0,,,CID5987619,COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1
+,0.0,,0.0,,,,,,,,0.0,0.0,,,,,CID223706,CCN(CC)c1ncnc2c1cnn2C
+,0.0,,,,,,,,,,,,,,,,CID659132,N#CCCn1c(Cl)nc2ccccc21
+,,,,,,,,,,,,,,0.0,,,CID5053574,COc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F
+,,,,,,,,,0.0,,,,,,,,CID742485,Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1C
+,,,,,0.0,,,,0.0,,,0.0,,,,,CID749052,O=S1(=O)CCN2C(c3ccco3)=CSC2=N1
+,,,,,,,,,,,,,,0.0,,,CID1225356,Cc1ccccc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
+,,,,0.0,,,,0.0,0.0,,,0.0,,,,,CID3238801,COc1ccccc1-n1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
+,,,,1.0,,,,,,,,,,,,,CID3238401,O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)ccc1O
+,,,,,,,,,,,,,0.0,,,,CID2418310,Cc1nc2ccc(NC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)cc2s1
+,,0.0,,0.0,,,,,0.0,0.0,,,0.0,,,,CID648950,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
+0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,0.0,,,0.0,CID2496942,CC(C)Cn1c(O)cc(=O)nc1SCc1nnc(-c2cccs2)o1
+,,,0.0,,,,,,,0.0,,,,,,0.0,CID2401482,COc1cccc(-n2c(SCc3c(C)noc3C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
+0.0,,,0.0,,,,,,,,,,,,,,CID2956297,Cc1c(C(C)NC(=O)Nc2ccc(F)cc2F)cnn1C
+,,,,,,,,0.0,,,,,0.0,0.0,0.0,,CID894280,O=S(=O)(NC1CCCCC1)c1ccc(Cl)s1
+,,,,,0.0,0.0,0.0,,0.0,0.0,,,,,0.0,0.0,CID3000129,OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12
+,,,,,0.0,,,,,,,,,,,,CID4609969,Cc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1
+,0.0,,0.0,0.0,,,,,,,,,,,,,CID727593,c1csc(CCNc2ncnc3sc4c(c23)CCC4)c1
+,,,,,,,,,,,,,,0.0,,,CID5951900,CCOC(=O)C1=C(c2ccccc2)N=C2N=CNN2C1c1ccc(OC)c(OC)c1OC
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+,,,,,,,,,0.0,0.0,,,,,,,CID2766508,COc1cc(C)nc2nc(SCc3ccccc3)nn12
+,0.0,,,,,,,,,,,,,,,,CID5389186,COc1ccc(CN2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)cc1
+0.0,,0.0,0.0,0.0,,,,,,0.0,,0.0,,,,,CID645480,O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccs2)CC1
+,,,,,,,,0.0,,,,,0.0,,,,CID2595192,O=C(CNC(=O)c1cnccn1)Nc1ccc(F)c(F)c1F
+,,,,,,,,,,,,,,0.0,,,CID1974591,O=c1c2cnn(-c3ccccc3)c2ncn1CCc1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID2789559,NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCC2
+0.0,0.0,,0.0,0.0,,,0.0,,,,,,,,,,CID662594,COc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1
+,,,,,,,,0.0,,,,,,,,,CID2915626,OC(COc1ccc(C2C=CCC2)cc1)CN1CCCCC1
+,,,,,,,0.0,,,,,,,,0.0,,CID2597112,COc1ccc2c(CC(=O)NCc3ccc4c(c3)OCO4)coc2c1
+,,,,,,,,,,0.0,,,,,,,CID4280734,Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
+,,,,0.0,,,0.0,,0.0,0.0,0.0,0.0,,,,,CID3239197,CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O
+,,,,,,,,,,,0.0,,,,,,CID11957210,O=C(CNc1ccccc1)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1
+,,,,,,,,,,,0.0,,,,,,CID886471,O=C(NC(=S)NCc1ccccc1)C1CCCCC1
+,,,,,,,,,0.0,,0.0,,,,,,CID2912635,CC1=C(C)CC(C(=O)NCC(=O)c2ccccc2)C(C(=O)O)C1
+0.0,,,,,,,,,,0.0,0.0,,,,,,CID652133,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC
+,,,0.0,,,,0.0,,,,,,,,,,CID5309810,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1
+,,,,,0.0,,,,,,,,,,,,CID914536,Cn1c(CC(O)(c2ccccc2)c2ccccc2)nc2ccccc21
+0.0,,,,,,,,,,,,0.0,,,,,CID3240802,CCOc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12
+,,0.0,,,,0.0,0.0,0.0,,,,,,,,0.0,CID5309472,COC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2=O
+,,,0.0,,,0.0,,0.0,,,,0.0,0.0,0.0,,0.0,CID893238,COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
+,,,,,,,,,,,,,,,0.0,,CID3254253,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)NC(=O)N1
+,,,,,,,,0.0,,,,,,,,,CID2079835,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)c1
+,,,0.0,,,,0.0,,,,,,,,,,CID4181906,O=C(NCc1ccc(F)cc1)c1cnc2sccn2c1=O
+,,,,,,,,,,0.0,,,,,,,CID966884,COc1ccc(OC)c(NC(=O)c2ccccc2SC)c1
+,,,,,,,,,,,0.0,,,,,,CID5310171,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1F
+0.0,,,0.0,0.0,,0.0,,,0.0,,,,,,0.0,0.0,CID2239530,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccncc1
+0.0,0.0,,,0.0,,,0.0,,,,,,,,,0.0,CID646867,COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1
+,,,,,0.0,,,,,,,,,,,,CID1358158,O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
+,,,,,,,,,,,,,,,,0.0,CID6324571,O=C1C=CC(=c2[nH]c3n(/c2=N\c2ccc4c(c2)OCCO4)C=CNC=3)C=C1
+,,,,,0.0,,,,,,,,,,,,CID1364235,COc1c(Cl)cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl
+,,,,,,,,,,,,,,0.0,,,CID723068,O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCOCC3)o2)c1
+,,,,,,,0.0,,,,,,,0.0,,,CID717345,O=C(c1ccco1)N1CCN(C2CCCC2)CC1
+,,,,,,,,,,,0.0,,,,,,CID1230936,O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
+,,,,,,,,,,,,,,,0.0,,CID659284,CCC(=O)N1Cc2ccccc2-c2ccccc2C1=O
+,,0.0,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,CID3237614,CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1
+,,,,,0.0,0.0,,,,,,,,0.0,,,CID654462,Cc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1
+,,,,,,,,,,,,,0.0,,,,CID825518,CC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O
+,0.0,0.0,,,,,,,0.0,,,,,,,,CID662510,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)cc1C
+0.0,,,,,,,0.0,0.0,,,,,,,,0.0,CID2999144,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1
+,0.0,,,,,,0.0,,,,,,,,,,CID5308244,CCOC(=O)N1CCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)CC1
+,,,,,0.0,,,,,,,,,,,,CID2223554,CCCOC(=O)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
+0.0,,,,,,,,,,,,0.0,,,,,CID96854,Clc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1
+,,,,0.0,,,,0.0,,0.0,,,0.0,,,,CID2233683,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1
+,0.0,,,,0.0,0.0,,,,,,,,,0.0,0.0,CID654938,CCOC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1N
+,,,,,0.0,,,,0.0,,,,,,,,CID4109353,Cc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1cccc(Cl)c1
+0.0,,,,,0.0,0.0,,,,,0.0,,,,,,CID3238556,COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)NC5CC4(C)Oc4ccccc45)cc3)CC2)cc1
+,,,,,,,0.0,,0.0,,,0.0,,,,,CID775799,CCCn1c(=O)c2c(c3ccccc31)OCC(=O)N2
+0.0,0.0,0.0,0.0,0.0,,,,,,,0.0,,,,,,CID644539,Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1
+,0.0,,,0.0,,,,,,,,0.0,0.0,,0.0,0.0,CID1090945,COc1cc(NS(=O)(=O)c2ccccc2)ccc1-n1nc(C)cc1C
+,,,,,,,,,,,,0.0,,,0.0,,CID263032,CC1=CCC(C(=O)O)C(C(=O)O)C1
+,,,,,,,,,,,,,,0.0,,,CID1003221,CCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C
+,,,,,0.0,,,,,,,,,,,,CID1937420,O=C(NCCOc1ccccc1Cl)C(c1ccccc1)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID977067,CC(=O)c1ccc(NC(=O)c2cnsn2)cc1
+,,,,,,,,,0.0,,,,,,,,CID1357171,O=C(NCc1ccccc1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
+0.0,,,0.0,,,,,,,,,,,,0.0,0.0,CID648616,CCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1
+0.0,,,,,,,,,,0.0,,,,,,,CID657584,CC(C)Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
+,,,,,,,,,,,,,,0.0,,,CID1722392,CCCCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
+,0.0,,,,,,,,,,,,,,0.0,,CID5307915,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCC4COc5ccccc5O4)CC3)ccc21
+0.0,,,,0.0,0.0,,,,,,,0.0,0.0,0.0,,,CID664591,CCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1
+0.0,,0.0,0.0,,,0.0,,,,0.0,,0.0,,,,,CID587733,CC(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
+0.0,,,0.0,,,,,,,,,,,,0.0,,CID5308713,CCCc1cc(C(=O)Nc2cccc(Cl)c2)no1
+,,,,0.0,,,,,,,,,,,,0.0,CID2964240,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCCC1
+,,,,,,,,,,,,,0.0,0.0,,,CID650006,CCCN1C(=O)C(O)(C/C(C)=N/O)c2ccccc21
+,,,,,0.0,,,,,,,,,,,,CID1846661,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3)c1ccccc1
+,0.0,,,0.0,,,,,,,,,,,,,CID644567,CCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
+,,,,0.0,,,,0.0,,,0.0,,,,,,CID2083638,Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1
+,,,,,,,,,,1.0,,,,,,,CID2198332,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc(C(C)=O)c1C
+,,,,,,,,,,,,,,0.0,,,CID1631610,COc1ccccc1OCCCC(=O)NCc1ccco1
+,,,,,,,,,,,,,,,0.0,,CID658551,CCCOC(=O)CSc1nc(N)c(C#N)c(CC)c1C#N
+0.0,0.0,,,0.0,,,,,0.0,,,,,,,0.0,CID2608648,COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2s1
+0.0,0.0,,,,,,,,0.0,0.0,,,,,,,CID663989,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
+,,,,,,,,,,,,,0.0,,,,CID730332,O=C(NCCC1=CCCCC1)c1ccc(Cl)cc1
+,,,,0.0,,,,,,,0.0,,,,,,CID3237594,CCn1c(CCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
+,,,,,,,,,,,,,,0.0,,,CID3220786,C=CCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1
+0.0,,,0.0,,,,,,0.0,,,,,,,0.0,CID653737,CCOCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
+,0.0,0.0,,,,,,,,,,,,,,,CID3236660,O=C(c1noc2c1CCCCC2)N1CCOCC1
+,,,,0.0,0.0,,,0.0,0.0,,,,,,,0.0,CID3242238,Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1
+,,,,,0.0,,,,,,,0.0,0.0,,0.0,0.0,CID649590,COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1
+,0.0,0.0,,0.0,,,,,,,,,,,,,CID666058,C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,,,,0.0,,,,,,CID2787104,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1cccc(Cl)c1Cl
+0.0,,0.0,0.0,0.0,,,,,,,,,,,,,CID3243228,COc1ccc(C)cc1NC(=O)c1cc2c(C)nc3ccccc3c2o1
+,,,,,,,,,,,,,0.0,0.0,,,CID2432071,O=C(COC(=O)c1cncc(Br)c1)NCc1ccc2c(c1)OCO2
+,,,,,,,,,,,,,0.0,,,,CID738484,Brc1ccc(-c2csc(-c3ccncc3)n2)cc1
+,,,,,,0.0,,,,,,,,,,,CID661748,COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
+,,,,,,0.0,,,0.0,,,,,,,,CID657603,CCOC(=O)C1=C(N)c2ccccc2CC1C(C)C
+,,0.0,,,0.0,,,0.0,,,,,,,,,CID652672,COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1nc(=O)c2ccccc2[nH]1
+,,,,,,,,,,,,,0.0,,,,CID2195008,Cc1ccccc1SCCNC(=O)c1ccccc1Br
+,0.0,0.0,,,,0.0,,,,,0.0,,,,,0.0,CID3244871,Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1
+,,,,,,,,,,,0.0,,,,,,CID2449132,O=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12
+0.0,,,,,,,,,,,,,,,,,CID649769,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(OCC)cc3)C(=O)C21
+0.0,,,,,,,,0.0,,,0.0,,,,,,CID575909,Brc1ccc(Oc2nnnn2-c2ccccc2)cc1
+,0.0,0.0,,,,0.0,,,0.0,,,,,,0.0,,CID660117,CCCc1nn(C)c2c1C(c1ccncc1)C(C#N)=C(N)O2
+,,0.0,,,0.0,,,0.0,,,,,0.0,,0.0,,CID778398,COc1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
+,0.0,0.0,,,,0.0,,,,,0.0,,,,,,CID3246743,CCOc1ccc(C(=O)NCCCn2ccnc2)cc1
+,,,,,,,,,,0.0,,,0.0,,,,CID2769224,O=S(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
+,,,,,,,,,,0.0,,,,,,,CID662167,COc1ccc(CN(C(=O)c2ccco2)C2CC(C)N(C)CC2C)cc1
+,0.0,0.0,0.0,,,,,,,,,,,,0.0,0.0,CID648407,CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1
+,,,,,,,,,,,,,,0.0,,,CID1236385,CC(C)(C)c1ccc(S(=O)(=O)N2CCSC2)cc1
+,0.0,0.0,,,,,,0.0,,,0.0,,,,,,CID2982648,CC(=O)N(c1ccc(C(C)C)cc1)C1C=CS(=O)(=O)C1
+,,0.0,,0.0,,,,,,,,0.0,,,,0.0,CID645260,CCC(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12
+,,0.0,,,,,,0.0,,1.0,,,,,0.0,,CID3240598,O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1nc2ccccc2s1
+,,,,0.0,,,,,,,,,,,,,CID3245383,COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1
+,,,,,,0.0,0.0,0.0,,,,,,,,0.0,CID2963152,Cc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1
+,,,,,,,,,,,,,,0.0,,,CID2318633,Cc1cc2ncn(/N=C/c3ccc4c(c3)OCO4)c2cc1C
+,,,,,,,,,,,,,0.0,,,,CID2355966,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1
+,,,,,,,,0.0,,,,,,,,,CID2246281,O=C(N/N=C/C=C/c1ccccc1)c1ccc(Br)cc1
+,0.0,,,0.0,,,,,,0.0,,0.0,,,,,CID704147,Cc1noc(C)c1CSc1ncnc2sc(C)c(C)c12
+0.0,,,,,,,,,,,,,,,0.0,,CID655758,Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCSCC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID11958901,Cc1c(N2C(=O)CS/C2=N\N/C=C2\C=CC=CC2=O)c(=O)n(-c2ccccc2)n1C
+,,,,,,,,,,,,,,0.0,,,CID3556765,Cn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cn1
+0.0,,,,,,0.0,,,,,,,,,,,CID2968669,CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
+,,0.0,,,,,,,,,,0.0,,,0.0,0.0,CID3238605,COc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)c(OC)cc3OC)n2)cc1
+,,,,,,,,,,,0.0,,,0.0,,,CID2227581,N#CCO/N=C(/c1ccccc1)c1ccncc1
+,,0.0,,,,,,,,,,,,,0.0,0.0,CID650349,O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1
+,,,,,,,,,,,,,0.0,,,,CID730696,O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccco1
+,,,,,,,,,,,,,,0.0,,,CID1489164,N#Cc1c(-c2ccco2)ccn(Cc2cccc(F)c2)c1=O
+0.0,,,,,,,,,,,,,0.0,,,,CID2250946,CCCCNCCCOc1cccc(Cl)c1
+,,,,0.0,,,,0.0,,,,,,,,0.0,CID3240006,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
+,,,,,,,0.0,,,,,,,,,,CID3238554,CCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
+0.0,,,0.0,,,,,,,,,0.0,,,,,CID647492,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl
+0.0,,,,,,,,,,,,,,,,,CID3244052,COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1Br
+,,,0.0,,,,,,,,,,,,,,CID5310295,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1
+,,0.0,,,,0.0,,,,,,,,,,,CID5309951,COc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)N=C3N=C(CCCO)NN32)cc1
+,,,,,0.0,,,,,,,,,,,,CID662367,N#Cc1c(-c2cccs2)cc(-c2cccnc2)nc1N
+,,,,0.0,,,,,,,,,,,,,CID85919,O/N=C1\CCSc2ccccc21
+0.0,,,,0.0,,,,0.0,,,,0.0,,,0.0,0.0,CID648724,Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccco2)c1
+,,,,,,,,,,,,,0.0,,,,CID2908110,O=C(NC(=S)NCC1CCCO1)c1ccccc1Br
+,,,,,0.0,,,0.0,0.0,,,,,,,0.0,CID651279,O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCCc1nc2ccccc2[nH]1
+,,0.0,,,,,0.0,,,,,,,,,,CID644900,Cc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)no1
+,,,,,,,,,,,,,0.0,,,,CID821587,COc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1
+0.0,0.0,0.0,,,,,,0.0,0.0,0.0,0.0,,0.0,,,0.0,CID644793,COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1
+0.0,,,,,,,0.0,0.0,0.0,,,0.0,0.0,,0.0,,CID923206,COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)C1
+,,,,,,,,,,0.0,,,,,,,CID1122537,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1
+,,,,,,,0.0,,,,,,0.0,,,,CID644763,COc1cc(NS(C)(=O)=O)c(OC)cc1NC(=O)c1cccc(F)c1
+,,,,,,,,,,,0.0,,,,,,CID1225563,CCOc1cc(/C=N/O)cc(Br)c1OCC
+,,,,,,0.0,,0.0,,0.0,0.0,,,,,0.0,CID2157349,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C1CCCCC1
+,,,,,,,,,,,,,0.0,0.0,,,CID740791,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
+,,,,,,,,0.0,,,,,,,,,CID1719380,O=C(Nc1cccc2c1[nH]c1ccccc12)C(F)(F)F
+0.0,0.0,0.0,,0.0,,,0.0,,,,,,,,0.0,0.0,CID651343,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
+0.0,,0.0,,0.0,,,,,,0.0,,,,,,,CID3237282,Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)o1
+,,,,,0.0,,,,,,,,,,,,CID9551286,O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1
+,,,,,,,,,0.0,,,0.0,0.0,,,0.0,CID1314141,CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
+,,,,,,,,,,0.0,,,,,,,CID5770079,CCOC1=C/C(=C2/C=C(c3ccc(OC)cc3)NC(N)=C2C#N)C=CC1=O
+,,,,,,0.0,,,,,,0.0,0.0,,,0.0,CID2983557,Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1
+,0.0,0.0,0.0,,,0.0,,,,,,,,,,,CID3235776,Cc1nc2ncnn2c(C)c1CCC(=O)NCCC1=CCCCC1
+,,,,,,,0.0,,,,,,,,,,CID4270310,COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
+,,0.0,0.0,,,,,,0.0,,,0.0,,,,,CID2220297,Cc1sc2nc3n(c(=O)c2c1C)CCCS3
+,0.0,0.0,,,0.0,,0.0,,,,,,0.0,,,,CID665268,CCn1nc(NC(=O)c2ccccn2)c2cc3cccc(C)c3nc21
+,0.0,,,0.0,,,0.0,,,,,,,,,0.0,CID3237028,CCCCCNC(CC(=O)Nc1ccc(OC)cc1)C(=O)O
+,,,,,,,,,,0.0,0.0,,,0.0,,,CID1093814,Cc1ccc(-c2cc(C(=O)Nc3cnn(C(C)C)c3)no2)cc1
+0.0,,,0.0,0.0,,0.0,0.0,,0.0,,,0.0,,,,,CID2114364,O=C(CCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID2132437,Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(CCc3ccccc3)c2C)n1
+,,0.0,0.0,0.0,,,0.0,,,,,,,,,,CID3243469,CCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1
+,0.0,0.0,0.0,0.0,,0.0,,0.0,,,,,0.0,,,0.0,CID648423,CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1ccco1
+,,,,,0.0,,,,,,,,,,,,CID736420,CC(=O)/C=C/c1ccc2ccccc2n1
+0.0,,,,,,,,,,,,,,,,,CID5309579,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1
+0.0,,,,,,,0.0,,,,,,,,0.0,,CID652524,CC1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
+0.0,,,0.0,,,,,,,,0.0,,,,,0.0,CID662144,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)c12
+,,,,,,,,,,,,0.0,,,,,CID673914,Cc1nnc(SCC(=O)N2CCOCC2)s1
+,,,,,,,,,,,,,,0.0,,,CID733713,CCc1cc2c(=O)n(CC(C)C)cnc2s1
+,,,,,,,,,,,,,,0.0,,,CID885660,O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1ccco1
+,,,,,,,0.0,,,,0.0,0.0,,0.0,,,CID646169,O=C(Nc1ccc2nccnc2c1)c1cnccn1
+,,,,,,,,,0.0,,,,,,,,CID2855699,Cc1nccn1CC(O)Cn1c2ccccc2c2ccccc21
+0.0,,,,,,,,,,,0.0,,,,,,CID651902,Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
+0.0,,,,,,0.0,,0.0,,,,,,,,0.0,CID2304191,Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1
+,,,,,,,,,0.0,,,,,,,,CID658602,CC1(C)CCN(Cc2ccccc2)C1CC#N
+,,,,,,,,,,,0.0,,,,,,CID7119208,COc1ccc(-c2nc(CCNC(=O)c3ccc(Br)o3)cs2)cc1
+,0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,,CID657816,Cn1cnc2c(N3CCCCC3)nccc21
+,,,,,0.0,,0.0,,,,,,,0.0,0.0,0.0,CID3236410,CCC(C)OC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC
+,0.0,,0.0,,,,0.0,,,,,,,,0.0,,CID2368783,CN(CC(=O)Nc1sccc1C#N)C1CCCCC1
+,,,,,,,,,,,,,0.0,,,,CID2411948,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccc(F)cc1
+,,,,,,,,,,0.0,,,,,,,CID804927,CCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1N
+,,,,0.0,,,,,0.0,0.0,,0.0,,,,,CID2998147,COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)cc(OC)c1OC
+,,,,,,0.0,,,,,,,,,,,CID657565,CCCN(CC#CCO)CCC
+,,,,,,,,,,,,,,0.0,,,CID848802,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
+0.0,,,,,0.0,,,,,0.0,0.0,,,,,,CID3240044,COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1
+,,,,,,,,0.0,0.0,,,0.0,,,0.0,,CID564337,CCOCc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1
+,,,,,0.0,,,,,,,,,,,,CID2247368,Cc1ccc(NC(=O)C(=O)NCCc2ccccc2)cc1C
+,,,,0.0,,,,0.0,,0.0,,,,,0.0,,CID3239852,CCOC(=O)c1c(C)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1CC
+,,,,,0.0,,,,,,,,,,,,CID809775,O=C(Nc1ccc(O)cc1)c1cccc(F)c1
+0.0,,,0.0,,,,,,,,,,,,,,CID3245145,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12
+,,,,,0.0,,,,,,0.0,,,,,,CID1685442,Cc1cc2nnc(SCCCCN3C(=O)c4ccccc4C3=O)n2c2ccccc12
+,,0.0,,,,,,,,,,,,,,,CID3243265,COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2cc1OC
+,,,,,,,0.0,,,,,0.0,,,,,CID5389935,COc1ccc2c(c1)C1(N=c3ccccc3=C3Nc4ccccc4N31)C(=O)N2
+,,,,,,,,,,0.0,,,,,,,CID5389889,CCCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2
+0.0,,,,,,,,,,,0.0,,,,0.0,0.0,CID659761,O=[n+]1c2c(n([O-])c3cc(Br)ccc31)CCC2
+,0.0,,0.0,,,0.0,,0.0,,,0.0,,,,,0.0,CID954160,CN(Cc1ccccc1)C(=O)CN(C1CCCCC1)S(C)(=O)=O
+,,,,,,,0.0,,,0.0,,,,,,,CID4009240,COC(=O)C1(C)NC(=O)c2ccccc2N1
+,,,,,0.0,,0.0,,,,,0.0,,,,,CID3240015,COc1cccc(N2C(=O)C3CCCN3C2c2ccc(F)cc2)c1
+,,,,,,,0.0,,,,,,,,0.0,,CID3237946,COCCNC(=O)Cc1cn(C)c2ccccc12
+,,,,,,,,,,,,,0.0,0.0,,,CID798024,N#C/C(=C\c1ccc(N2CCCCC2)o1)C(N)=O
+,,,,,0.0,,,,,,,,,,,,CID1923664,COCCCN1C(=O)/C(=C\c2ccccc2O)C(C(=O)OC)=C1C
+0.0,,0.0,,,,0.0,,,,0.0,,0.0,,,,,CID2578503,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c2C)no1
+,,,0.0,,,,,,,,0.0,,,,,0.0,CID660433,CC(C)COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
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+0.0,,0.0,0.0,0.0,,,0.0,,,,,0.0,,,0.0,,CID652567,Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
+,,0.0,0.0,,,,0.0,,,,0.0,,,,,,CID1264140,CC(C)n1c(Nn2cnnc2)nc2ccccc21
+,,,,,,,0.0,,,,,,,,,,CID2877522,CCOC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
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+,,,,,,,,,,0.0,,,,,,,CID3202148,Cc1cc(S(=O)(=O)NCC(c2ccccc2)c2ccccc2)ccc1-n1cnnn1
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+,,,,,,0.0,,0.0,,,,,,,,0.0,CID2999072,O=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1
+,,,,,,,,,,,,,,0.0,,,CID4163821,CCCCNC(=S)NNC(=O)CCn1cc(C)cn1
+,,,,0.0,,,,,0.0,,,,,,0.0,,CID3236294,COc1ccc(N2C(=O)CCC(C(=O)N3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1
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+,0.0,0.0,,,,,0.0,,,,,,,,,,CID3000147,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCC1=CCCCC1
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+0.0,,,,,,,,,,,,,,,,,CID649401,N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(C(F)(F)F)cc1
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+,,,,,,,,,,,,,,0.0,,,CID755333,Cc1ccccc1Nc1cccc2nonc12
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+,,,,,0.0,,,,,,0.0,,,,,,CID2360769,Cc1nnc2c3ccccc3c(-c3cccc4ccccc34)nn12
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+,0.0,0.0,,,,,,,,,,,,,0.0,,CID2225422,CCOC(=O)CNC(=O)c1cc(C)oc1C
+,0.0,,,,,,,,,,,0.0,,,0.0,,CID4197069,COc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1OC
+0.0,,,,,,0.0,,0.0,,0.0,0.0,,,0.0,0.0,0.0,CID802478,O=C(Nc1cccc(Br)c1)c1cc2ccccc2o1
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+,,,,,,,,,,,0.0,,,,,,CID1287877,O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
+0.0,,,,,0.0,,,,0.0,,,,,,,0.0,CID645577,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1
+,,,,0.0,,,,0.0,,,,,,,,,CID2220155,Nc1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)s1
+0.0,,,,,,0.0,0.0,,,,,,,,,,CID3238054,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1
+,,,,,,,0.0,0.0,,,,,0.0,,,,CID974237,COc1cc(C)c(-c2cc(C(=O)O)c(C)o2)cc1C(C)C
+,,,,0.0,0.0,0.0,,,,,,,,,,,CID650700,O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)C1CCCCC1)Nc1ccc(F)cc1
+,,,,,,,,,,,,,,,0.0,0.0,CID1122363,O=C(c1cccc(F)c1)N1CCN(c2cccc(Cl)c2)CC1
+,,,,,,,,,0.0,,,0.0,,,0.0,,CID1565334,O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1
+0.0,0.0,,0.0,0.0,,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,CID654172,CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
+0.0,,,0.0,,,,0.0,,0.0,,,,,,,,CID3238985,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)cnc21
+0.0,,,,0.0,,,,0.0,,,,0.0,,,,0.0,CID3488,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
+,,0.0,,,0.0,,,,,,,,,,,0.0,CID3243526,COc1ccc(C(C)(C)C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
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+,,,,,0.0,,,,,,,,,,,,CID2281759,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)c1
+0.0,,,,,,,,,,,,,,,,,CID5308781,O=C(C(Cc1ccccc1)n1cccc1)N1CCCCCC1
+,,0.0,,,,,0.0,,,,,,,,,,CID4403802,COc1ccc(CCNC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
+,,,,,,0.0,,,,,,,,,,,CID647933,O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
+0.0,0.0,,0.0,,,,,,,0.0,,,,,,0.0,CID665651,Cc1cc(NCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1
+,,,,0.0,,,0.0,0.0,,,,,,,0.0,,CID652472,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
+0.0,,0.0,,,,0.0,,,,,,,,,,0.0,CID2227897,NC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1
+,,,,,,,,,,,,,,,0.0,0.0,CID744291,N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1
+,,,0.0,0.0,,,,0.0,,,,,,,,0.0,CID2998498,COc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cn1
+,,,,,,,,0.0,,,,,,,,,CID1177102,COc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)ccc1-n1cnnn1
+,,,,,,,,,,,,,0.0,,,,CID1488161,CC(C)(C)c1nc(NC(=O)Nc2ccccc2)sc1Br
+0.0,,0.0,0.0,,,,0.0,,,,0.0,,,,,,CID893386,CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1
+,,,0.0,,,,,,,,,,,,,,CID3245526,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(OCC)cc3)c(=O)[nH]2)CC1
+0.0,0.0,0.0,,,,,,,,0.0,0.0,,,,,,CID666853,COc1cc(-c2c3c(C)[nH]n(-c4ccccc4)c-3nc(=O)c2C#N)ccc1O
+,,,,,,,,,,,0.0,,,,,,CID3216789,O=C(c1ccccc1F)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2n2nnnc12)OCO3
+,0.0,0.0,0.0,0.0,0.0,,,,0.0,,,,0.0,,,,CID664790,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CC2CCCO2)c1
+0.0,,,0.0,,,0.0,,,,,0.0,,,,,,CID2193458,COc1ccc(NC(=O)CNCCC2=CCCCC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID763465,CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
+,,,,,,,,,,0.0,,,,,,,CID2916049,CC1(C)C(=O)OC(C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C1=O
+,,0.0,,0.0,,,0.0,0.0,,,,,,0.0,,,CID667018,Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3ccncc3)c(=O)[nH]c12
+,,,,,,,,,,,0.0,,,,,,CID2827007,CCCCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
+,0.0,,,,,,,,,,,0.0,,,0.0,0.0,CID2945791,Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)o1
+,,,,,,,,,,,,,,0.0,,,CID824418,C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1
+0.0,,,,0.0,0.0,,,,,0.0,,,,,0.0,0.0,CID3244730,O=C(NCCc1ccccc1)c1noc2c1CCCCC2
+,,,,,,,,,,,,,,0.0,,,CID2267147,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1
+,,,,,,,,,,,,,,0.0,,,CID888942,O=C(/C=C/c1ccccc1)CC(=O)c1ccccc1O
+,,,,0.0,,,0.0,,,0.0,,0.0,,0.0,0.0,,CID650108,C=CCc1ccccc1OCC(O)CNC
+0.0,,,,,,,,,,,,,,0.0,,0.0,CID660268,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
+,,0.0,,,,,0.0,,,,,0.0,0.0,,,,CID6411266,C/C(=N\O)C(=O)NCc1ccncc1
+,,,0.0,,,,,,0.0,,,,,,,0.0,CID3241457,COC(=O)c1cc2ccsc2n1CC(=O)NCC1CCCO1
+,,,0.0,,,,,,,,,,,,,,CID1116249,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(F)cc3)CC2)n(C)c1=O
+,,,,,,0.0,0.0,,0.0,,,,,,,,CID831568,COc1ccccc1CNCc1cc(OC)c(OC)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID2935079,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1
+0.0,,0.0,,,0.0,,,,,,0.0,,,0.0,,0.0,CID661018,COc1ccc2c(c1)c(C(=O)CN1CCN(C)CC1)c(C)n2Cc1ccccc1
+,,,,0.0,,0.0,,,0.0,0.0,,,,,,,CID2999528,Cc1ccc(C(=O)OCc2cn3ccccc3n2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1004354,CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
+0.0,,0.0,,,,,,,0.0,0.0,,,0.0,,0.0,0.0,CID646093,CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
+,,0.0,0.0,,0.0,0.0,0.0,,,,,0.0,,,,,CID666600,Cc1nn2c(N3CCCC3)cc(C(C)C)nc2c1-c1ccccc1
+,0.0,0.0,,,,0.0,0.0,0.0,,0.0,,,,,0.0,,CID672043,COCc1cc(C)nc(SCC(=O)NCc2ccco2)c1C#N
+,,,,,,,0.0,,,,,,,,,,CID658321,Fc1ccc(OCCOCCNCC2CCCO2)cc1
+,,,,,,0.0,,0.0,,,,,,,,0.0,CID2135890,COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
+,,,,,,,0.0,,,0.0,,0.0,,,,,CID3236524,COc1cc(C2=NOC(C(=O)NCc3ccco3)C2)cc(OC)c1OC
+,,,,,,,,,,,,,,0.0,,,CID1320448,Cc1ccc(CN(c2ccc(C(=O)NCc3cccnc3)cc2)S(C)(=O)=O)cc1
+0.0,,,,,,,,,,,,0.0,,,,,CID645498,O=C(OCn1cncn1)c1ccc(Cl)cc1Cl
+,0.0,,,,,,,,,,,,,,,,CID649559,CCc1ccc2nc3c(c(C(=O)O)c2c1)CCC3
+,,,,,0.0,0.0,,,,,,0.0,,,,0.0,CID2927588,CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21
+,,,0.0,0.0,0.0,0.0,,,,,0.0,,,,,,CID2999163,O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1
+0.0,,,,,,,,,,,,,,,0.0,0.0,CID2249179,CN(C)CCCOC(=O)c1ccc(Br)cc1
+0.0,,,,,,,,,,,,,,,,,CID5309476,COc1ccc(-c2nc(CSCC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)cc1OC
+0.0,0.0,0.0,0.0,,,,,,,,,,,,,0.0,CID658469,CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1
+,,,,0.0,,,0.0,,,0.0,,,,,,,CID3245246,COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC
+0.0,,,,0.0,,,,,,,0.0,,,,,,CID3241025,COc1cccc(C2=NOC(C(=O)NCc3ccccn3)C2)c1
+,0.0,0.0,,,,0.0,,,,,,,,,,,CID715325,Fc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12
+,0.0,,0.0,,,,,,0.0,,,,,,0.0,,CID648990,O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccccc1
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,,,,,,0.0,CID655213,CCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,,,,,0.0,,,,,,CID936991,Cc1cccc(NC(=O)Cc2coc3ccc4ccccc4c23)n1
+,,,,,,,,0.0,,0.0,,,,,,,CID2164286,O=C(COc1ccc2ccccc2c1)NC1CC1
+,,,,,0.0,,,,,,,,,,,,CID2269764,O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
+,0.0,,0.0,,,,0.0,,,,0.0,,,,,,CID664733,Cc1nc2c3cnn(-c4ccc(C)c(C)c4)c3ncn2n1
+,,,,,,,,,0.0,0.0,0.0,,,,,,CID2085991,O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccco1
+,,,,,0.0,,,,,,,,,,,,CID761629,Cc1ccc(C2Nc3cccc4cccc(c34)N2)s1
+,,,,,,,,,0.0,,,0.0,,,,,CID1097634,CC(C)OC(=O)CC12CN3CC(CC(=O)OC(C)C)(CN(C1)C(=O)c1ccccc1C3=O)C2=O
+,,,,,,,,,0.0,,,,,,,,CID2916332,CC(=O)NC1=NN(C(C)=O)C(C)(c2cccs2)S1
+0.0,0.0,,,,,,0.0,,,,,,,,0.0,,CID3244370,Cc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
+,,,,,,,,,,,,,0.0,,,,CID1481542,Cc1cc(C)n(Cc2cnc(N3CCOCC3)s2)n1
+0.0,,,,0.0,,,,,,,,,,0.0,,0.0,CID4220569,Cc1c(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
+,,0.0,,,,,,,,,0.0,,,,,,CID867283,N#CCc1nnc2n1-c1ccccc1CCC2
+,,,,0.0,,0.0,0.0,,,,,,,,,,CID2889709,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1
+,,0.0,,,,,,,,,,,,,0.0,0.0,CID3241162,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)N1CCC2(CC1)OCCO2
+,,,,,0.0,,,,,,,,,,,0.0,CID3244745,COc1ccc(C2OC(=O)CC2C(=O)NC(C)C)cc1
+,0.0,,,,,,,,,,,,,,,,CID3244483,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1
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+,,,,,,,,,0.0,,0.0,,,,,,CID1625297,Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)s1
+,,,,,,,,,,,,,,0.0,,,CID4879853,CC(C(=O)NCCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
+,,,,,,,,,0.0,,,,,,0.0,,CID2944871,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccco1
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+,,,,,,,,0.0,,,0.0,,,,,,CID2836852,CCOC(=O)C(C(=O)Nc1nc2ccccc2s1)C1CCCCC1
+,0.0,,0.0,0.0,,,,,,,,,,,,,CID1836241,COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12
+,,,,,,,,,,,,,0.0,,,,CID2089451,CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C
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+,,,,,,,,,,,0.0,,,,,,CID2155678,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1
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+,0.0,,,,,0.0,0.0,,,,,,,,0.0,,CID4620052,O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
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+,,,,,,,,,,,0.0,,,,,,CID1380882,Cc1cc(C)c2ccc(NN)nc2c1O
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+,0.0,0.0,,0.0,,0.0,0.0,,,,,,,,,,CID2366455,N#CC1=C(N)N(c2ccccc2Sc2ccccc2)C(=O)C1
+,,,,,0.0,,,,,,,,,,,,CID1597467,CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n2c3c(cccc3c1=O)CCC2
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+,,,,,0.0,,,,,,,,,,,,CID1192536,CCOC(=O)c1nc(Nc2ccc(C(=O)OC)cc2)c2ccccc2n1
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+,,,,,,,,,0.0,0.0,,,,,,,CID2105536,Cc1cccc(C(=O)NCCCN2CCCC2=O)c1
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+,,,,,,,,,,,,,0.0,0.0,,,CID2564867,O=C(O)CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
+,,,,,,,,,,,,,0.0,,,,CID734752,Cc1n[nH]c(Nc2ccc(O)cc2)nc1=O
+,,,,0.0,0.0,,,,0.0,0.0,,,,,,0.0,CID3244070,CCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1cccc(C)c1
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+,,,,,,,,,,0.0,,,,,,,CID662307,CC(C)Cn1nc(NC(=O)C(C)(C)C)c2cc3ccccc3nc21
+,,,,,,,,,,,,,,0.0,,,CID5742558,O=C1/C(=C/Nn2cnnc2)c2ccccc2C(=O)N1c1ccccc1
+0.0,,,,0.0,,0.0,,,,0.0,,,,,,,CID869574,COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1C
+,,,,,,,,,,,,,0.0,,,,CID2055404,S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1
+,,,,,,,,,,0.0,,,,,,,CID3243911,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccs2)CC1
+,,,,,,0.0,,,0.0,,,,,,,,CID2860584,CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1
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+,,,,,,,,,0.0,,,,,,,,CID2465224,COc1ccccc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
+,,,,,,,,,,,,,,0.0,,,CID698365,S=C(Nc1ccccc1)N1CCCCC1
+,,,,,,,,,,,0.0,,0.0,,,,CID1246027,CCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br
+,,,,,,,,,,,,0.0,,,0.0,,CID2998518,CCOC(=O)c1c(N)sc2c1CCS(=O)(=O)C2
+,,,,,,,,0.0,,,,,,,,,CID657426,O=C(c1ccco1)C12CN3CN(CN(C3)C1)C2
+,,,,,,,,,,,,0.0,,,,,CID649938,CCOc1ccc(OCC)c(NC(=O)CSc2nc3cccnc3n2C)c1
+,0.0,,0.0,,,0.0,,,,,,,,,,,CID657876,Fc1ccc(-c2cnc[nH]2)cc1
+,0.0,0.0,,,,,,,,,,,,,,0.0,CID654167,C=C(C)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
+,,,,,,,,,,,,,,0.0,,,CID3373766,O=C(CNC(=O)c1ccccc1)N/N=C/c1ccccc1Cl
+,,,0.0,0.0,,,,,,,,,,,,0.0,CID1067937,CC(=O)Nc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
+,,,,,,0.0,,,,,,0.0,,,,,CID5390054,COC(=O)c1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)N=C3N=CNN32)cc1
+,,,,,,,,,0.0,,,,0.0,,,,CID659549,O=C1C2C3C=CC(C3=C3CCCCC3)C2C(=O)N1c1ccccc1
+0.0,,0.0,0.0,,,0.0,,,,0.0,0.0,,,,,,CID652484,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
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+,,,,,,,,,,,,,0.0,,,,CID1503445,CCOc1ccc(C(=O)CCc2nc3ccccc3s2)cc1
+0.0,,,,,,0.0,,,,,,,,,,,CID2940660,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)cc(Cl)c1OC
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+,,,,,0.0,0.0,0.0,,,,,0.0,,0.0,,,CID1306962,CCc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(C)(=O)=O)cc1
+,,,,0.0,0.0,0.0,,0.0,,,,,,,,0.0,CID664480,COc1ccc2[nH]c(=O)c(CN(C)C(=O)C3CCCCC3)cc2c1
+,,0.0,,,0.0,,,,,,,0.0,,0.0,,,CID3239336,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCC2)C1
+,,,0.0,,,,,0.0,,,,,,,,,CID650352,Cc1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1
+,,,,,0.0,,,,,,,,,,,,CID6506745,CCCCn1c(N/C=C2\C=Nc3ccccc32)nc2ccccc21
+,,,,,,,,,,,,,,0.0,,,CID9549433,CCOC1=C/C(=C2/C=C(c3ccc(C)cc3)NC(N)=C2C#N)C=CC1=O
+,,,,,0.0,,,,,,,,,,,,CID288323,CC1(C)CC(=O)C=C(NCc2ccccc2)C1
+0.0,,,,0.0,,,0.0,,,,,,,0.0,,,CID648563,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC
+,,,,,,,,,,0.0,,,,,,,CID3139560,CC/N=C1\SC(C(=O)Nc2ccccc2)CC(=O)N1CC
+,0.0,,,,,,,,,,,,,,0.0,0.0,CID1534406,CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1
+,,,,,,0.0,,,,0.0,,,,,0.0,0.0,CID3243209,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O
+,,,,,,,,,,,,,,0.0,,,CID914897,CC1(C)CC(=O)C(C(=O)Cc2ccccc2[N+](=O)[O-])C(=O)C1
+,,,,,0.0,,,,,,,,0.0,,,,CID1771029,CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
+0.0,,,,,,,0.0,,0.0,,,0.0,0.0,,0.0,,CID829752,O=C(Cc1coc2ccc3ccccc3c12)N1CCCC1
+,,,,,,0.0,,,,,,,,0.0,0.0,,CID953929,COC(=O)Cn1c2ccccc2c2nc(C)sc21
+,0.0,0.0,,,,,,,,,,0.0,,,0.0,,CID2940115,COC(=O)COc1ccc(Oc2cc(C)nc(SC)n2)nn1
+0.0,,,,,,0.0,,,0.0,0.0,,,,,,,CID659204,CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccccc4)n32)CO1
+,,,,,,,,,,,,,0.0,,,,CID15945371,O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCC1
+,,,,,0.0,,,,,,,,,,,,CID2542233,COc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
+0.0,,,,,,,,0.0,,0.0,,,,0.0,0.0,0.0,CID1112848,O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1
+0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,,,,CID1535318,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2cccs2)CC1
+,,,,,,0.0,,,0.0,,,,,,,0.0,CID742825,CSc1nc(C)c(Oc2ccccc2)c(=O)n1C
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+0.0,,,,,,,,,,,,0.0,,,,0.0,CID2129425,CC(=O)N1CCN(Cc2cc(=O)n3cc(Cl)c(C)c(Cl)c3n2)CC1
+,,,,,,,0.0,,,0.0,,,,,,,CID658823,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)C1
+,,,,,,,,,0.0,,,,,,,,CID2961889,CC(C)CC1C(C#N)=C(N)Oc2n[nH]c(-c3cccs3)c21
+,,,,,0.0,,,,,,,,,,,,CID5734118,COC(=O)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1
+,,,0.0,,,0.0,,,0.0,,,,0.0,,0.0,,CID658499,Oc1ccc2nc(Cc3ccccc3)[nH]c2c1
+,,,,,0.0,,,,,,0.0,,0.0,,,,CID2199975,CC(C)(C)c1cccc(OCCCSc2ncccn2)c1
+,,,,,,,,0.0,,,,,,,,,CID1248550,CC(C)OC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1
+,,,,,,,,,,,0.0,,0.0,,,,CID1353659,O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21
+0.0,,,,,,0.0,,0.0,,0.0,,,,,0.0,0.0,CID1310665,Brc1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)o2)cc1
+,,0.0,,,,,,,,,,0.0,,,,,CID2217915,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1cnc2ccccc21
+,,,,,,,,,,0.0,,,,,,,CID847302,CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2OC)CC1
+,,,,,,,,,,,,,0.0,,,,CID1296868,CCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC
+,,,0.0,,,,,0.0,,,,,,,,,CID1244160,O=C(NCc1cccnc1)c1cccc(C(F)(F)F)c1
+,0.0,,0.0,,,,,,,,,,,,0.0,,CID3241001,CCOc1ccccc1NS(=O)(=O)c1c(C)noc1C
+,,,,,,,,,,,,,0.0,0.0,,,CID2461074,CCN(C(=O)C1CCCN1C(=O)c1cccs1)c1nc2cc(Cl)ccc2s1
+,,,,,0.0,,,,,,,,,,,,CID3136028,CCCCNC(=O)OCC(CC)NC(=O)OCC(C)C
+,0.0,0.0,,0.0,,,,,,,,,,,0.0,,CID3236968,Cc1ccccc1-n1c(SCc2ccccn2)nc2nnc(C)c-2c1N
+,,,,,,,,,,,,,,0.0,,,CID4262078,COc1ccc(N2C(=O)CC(Nc3ccc(F)cc3)C2=O)c([N+](=O)[O-])c1
+0.0,,,,,,,,0.0,,,,,,,0.0,,CID2941334,CCC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1
+0.0,0.0,,,,0.0,,,,,,,,,,,0.0,CID3242637,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2ccco2)CC1
+0.0,0.0,,,0.0,0.0,,,,,,,,,,,0.0,CID2155640,CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
+,,,,0.0,,,,0.0,,,,,,,,,CID1124527,O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCCC1
+,,,,,,,,,,,,,0.0,,,,CID4037186,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1
+0.0,,0.0,,0.0,,,,,,,,,,0.0,,,CID2929224,CCOc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1
+,,,,,0.0,,,,,,0.0,,,,,,CID2151844,O=C(O)c1ccccc1-c1ccccc1C(=O)NCCCO
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+,0.0,,,0.0,,,,,,,,,,,,0.0,CID1964780,O=C(CSc1nnnn1-c1ccccc1)CSc1nnnn1-c1ccccc1
+,,,,,,,,0.0,,,,,,,,0.0,CID659606,O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
+,,,,,,,,,,,,,0.0,,,,CID1106166,O=S(=O)(c1ccccc1)c1nc(NCc2ccccc2)sc1Cl
+0.0,,,,,,,,0.0,,0.0,,,,,,0.0,CID666666,Cc1cc(C)n2nc(NCc3cccc(Br)c3)nc2n1
+0.0,,,,,,,,0.0,0.0,0.0,,,,,,,CID1327903,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1
+0.0,,,,,,,,0.0,,,,,,,,0.0,CID647329,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccccc3)CC2)C1
+,,,,,,,,,0.0,,,,,,,,CID3149078,CCn1c(SCC(=O)OC)nnc1-c1ccncc1
+,,,,,,,,0.0,,,0.0,,,,,,CID2964777,CC(=O)Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1
+,0.0,,,,,,,,,,,,,,,,CID666110,CC(C)c1nc2oc3c(N4CCN(C)CC4)ncnc3c2c2c1CCC2
+,,0.0,0.0,,,,,,,0.0,,,,,,,CID3238180,CCCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O
+,,,,,,,,,,,,,0.0,0.0,,,CID2456142,CCOC(=O)c1sc2ncc(C(=O)c3ccccc3O)cc2c1C
+,,,,,,,0.0,,,,,0.0,,,,,CID2229128,O=C(CCSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
+,,,,,,,,,,,,,,0.0,,,CID9587654,CCOc1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1OCC
+,,,,,,,,,,,0.0,,,,,,CID2174681,O=C(Nc1nccs1)C(=O)c1c[nH]c2ccccc12
+,,,,0.0,,,0.0,,,,,,,,,0.0,CID3241267,COc1ccc(C(=O)NCCn2ccc3ccccc32)c(OC)c1
+,,,,0.0,,,,,,,,,,,,0.0,CID4889053,COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)c1
+,,,,,,,,0.0,,,,,,,,,CID3236172,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCC1CCCO1
+,,,,,,,,,,,0.0,,,,,,CID1470403,CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccc(F)cc1)C(C)C
+,,,,,,,,,0.0,0.0,,,,,,,CID2525863,CSCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12
+,,,,,0.0,,,,,,,,,,,,CID5348532,CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O
+,,,,,,,,,,,,,,0.0,,,CID828702,c1ccc(-n2cnc3cc(NCc4ccco4)ccc32)cc1
+,,,,,,,,,,,,,,,0.0,,CID2908945,COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCN(c2ccc(F)cc2)CC1
+,,,,,0.0,,,,,0.0,0.0,0.0,,,,,CID3238823,Cc1ccc(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)cc1
+,,,,0.0,,,,,0.0,,,,,,,0.0,CID468656,Cc1ccc(C)n1NC(=O)c1cccs1
+,0.0,,0.0,,,,0.0,,,0.0,,,,,0.0,,CID647498,CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O
+,,,,,,,,,,0.0,,,,,,0.0,CID3237315,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
+,,,,,,,,,0.0,,,,,,,,CID1466220,Cc1cccc2cc(CN(Cc3ccccc3)C(=O)N3CCOCC3)c3nnnn3c12
+,,,0.0,,,,,,,,,0.0,,,0.0,0.0,CID746082,C=C(C)Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
+,,,,,0.0,,,,0.0,,0.0,,0.0,,,,CID2521776,O=C(CCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
+,,,,,,,,,,,,,1.0,,,,CID7230550,O=C(Oc1cncc(Cl)c1)c1ccco1
+0.0,,,,0.0,,,,,,,,,,,,0.0,CID3241741,Cc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1
+,,,,,,,,,,,,,,0.0,,,CID345657,Cc1nc(N=C(N)N)nc2ccccc12
+,,,,,,0.0,0.0,,,0.0,,,,,,,CID660777,Cc1cc(N(C)C)c(C#N)c(N2CCCCC2)n1
+,,,,,,,,,,,,,0.0,,,,CID4178664,CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2S/C(=N\c3ccc(C)cc3C)C(C(=O)NCC3CCCO3)=C2N)c1
+,,0.0,,0.0,,0.0,,,0.0,0.0,,,,,,,CID1277344,C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3
+,,,,0.0,,,,,,0.0,,,,,,,CID3240200,CCOc1cc(NC2CS(=O)(=O)CC2O)c(OCC)cc1NC(=O)c1ccccc1
+,,,,,,,,,,,0.0,,,,,,CID2127532,O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)o1
+,,,,,,,,0.0,,,,,,,0.0,,CID2052891,O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccco1
+,,,,,,,0.0,,0.0,,,0.0,,,,,CID1129465,Cc1c(NC(=O)NC(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
+,,,,,,,,,,,,,,0.0,,,CID869996,COc1ccc(/C=N/N2CCN(C)CC2)cc1OC
+0.0,,,0.0,,,,,,,,0.0,,,,,,CID666553,COc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c(OC)c1
+,,,,,,0.0,,,,0.0,,,,,,,CID661535,N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1
+,,,,,,,,,,,,,,0.0,,,CID2290622,CC(C)OC(=O)CCC(=O)Nc1nc2ccccc2s1
+0.0,,,,,,0.0,,,,0.0,0.0,,0.0,,,,CID667249,CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
+,,,,,,,0.0,,0.0,,,,,,,,CID5742067,CCCC1=C(C(=O)OCC)C(c2ccc(O)cc2)N2NC=NC2=N1
+,,,,,0.0,,,,,,,,,,,,CID9550346,COc1ccc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c(OC)c1
+,,,,,,,,,,,,,,0.0,,,CID1445119,Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccccc3F)CC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1473361,CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
+,,,,,,,,,,,,,0.0,,,,CID1482780,Brc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1
+,,,,,,,,,,,0.0,,,,,,CID4245575,CCCCN1C(=O)C(NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
+0.0,,,0.0,,,,,,,,0.0,,,,,,CID665592,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1
+,,,,,,,,,,,0.0,,,,,,CID2483580,COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1
+,,,,,,,,,0.0,,,,0.0,,,,CID1170268,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1
+,,,,,0.0,,,,,,,,,,,,CID4356144,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc(C)cc2)cc1
+,,,,,,,,,,,0.0,,,,,,CID1819468,CCCCSc1cnn(-c2ccccc2)c(=O)c1SCCCC
+0.0,0.0,0.0,,,,0.0,,,,,,,,,,,CID646653,CC(C)C(c1nnnn1C(C)(C)C)N1CCN(c2cccc(Cl)c2)CC1
+0.0,,,0.0,,,,,,0.0,,,,,,,,CID658749,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)CC1
+0.0,,,,,,,,,,,,0.0,,,,,CID1376190,Oc1c(Cl)cc(Cl)cc1CN1CCN(Cc2ccccc2)CC1
+,0.0,0.0,0.0,,,0.0,0.0,,,0.0,0.0,,,,,,CID2998127,Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1
+,,0.0,,,,,,0.0,,,,0.0,0.0,,,,CID564997,O=C(O)C1CCCN1C(=O)Oc1ccccc1
+,,0.0,0.0,,,,0.0,,,,0.0,,,,,,CID655208,CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccc(F)cc1
+,,,,,,,,,0.0,,,,,,,,CID759358,COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
+,,,,0.0,,,,,,,,,,,,,CID3243538,CCOC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccs1
+0.0,,,0.0,,0.0,,,,0.0,,0.0,,,,,,CID3238283,Cc1ccc(CNC(=O)C2CNc3cc(C)ccc3O2)cc1
+,,,,,,,,0.0,,0.0,,,,0.0,,,CID2099542,COc1cc2c(=O)n(CCCN3CCOCC3)c(=S)[nH]c2c(OC)c1OC
+,,,,,0.0,,,,,,,,,,0.0,,CID657717,CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID2975162,Cc1cc(C)c2c(c1)C1C=CCC1C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
+,,0.0,0.0,0.0,,,,,,,,,,,,,CID581496,CCCC1CC(c2csc(N)n2)CCO1
+,,,,,,,,,,,0.0,,,,,,CID654835,CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID1638797,Cc1ccc(NC2=NC(=O)/C(=C\c3cccs3)S2)cc1
+,,,,,,,,,,0.0,,,,,,,CID1011412,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1
+,,,,,0.0,,,0.0,0.0,,0.0,,,,,,CID2941482,CC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C
+,,,,,,,,0.0,0.0,0.0,,,,,,,CID1451366,CC(C)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C
+0.0,,,0.0,,,,,,,,,,,,,,CID654848,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1
+0.0,,,,0.0,,,0.0,,0.0,,,,,,,,CID3242223,CCOC(=O)c1sc(NC(NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)nc1C
+0.0,,,0.0,,,,,,,,,,,,,,CID661225,CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
+,,,,0.0,,,,0.0,,0.0,,0.0,0.0,,,,CID2083534,O=C(CCCSc1nc2ccccc2s1)NC1=NCCS1
+,,,,,,,,,,,0.0,,,,,,CID667580,O=C(CN1CCCCC1)N1c2ccccc2Oc2ccccc21
+,,,0.0,,,,,,,,,,,,,,CID5389253,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)ccc1OCc1ccccc1
+,,,,0.0,,0.0,,,,,,,,,,,CID3243119,CCOC(=O)c1cnn(CCOC(=O)Cc2cccs2)c1NC(=O)Cc1cccs1
+,,0.0,,,,,0.0,,,,,0.0,,,,,CID2970366,CC(NC(=O)c1cccnc1)c1ccc2c(c1)OCO2
+,,,,,,,,,,,0.0,,,,,,CID3152042,CC(C)C1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
+,,0.0,0.0,0.0,,0.0,0.0,,,,,,,,,,CID655441,CCCC(=O)N1CCc2cc(-c3nc(N)sc3C)ccc21
+,,,,,,,,,,,,,,0.0,,,CID4623507,Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C
+,,,0.0,,,,,0.0,,,,,,,,0.0,CID654094,COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12
+,0.0,,0.0,,,,,,,,0.0,,,,,,CID2608718,Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1
+,,,,,0.0,,,,,,,,,0.0,,,CID5742481,CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(O)c2)NN1
+,,,,,0.0,,,,,,,,,,,,CID9550369,CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
+,0.0,0.0,,,,,,,,,,,,,,,CID655438,CC(C)CCn1nnnc1C(c1ccccc1F)N1CCC(C(N)=O)CC1
+,,,,,,,,,,,,,0.0,,,,CID1237214,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br
+,,,,,0.0,,,0.0,,,,,0.0,,,,CID2009803,CCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21
+,,,,,,,,,,0.0,,,,,,0.0,CID2387645,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(=O)[nH]c2ccccc12
+,,,,,,0.0,,0.0,,,,,0.0,0.0,0.0,0.0,CID1015563,O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1
+,,,,,,,,,,,,,0.0,,,,CID936197,C=C(C)CSc1nnc(-c2ccc(OC)cc2)n1N
+,,0.0,,,,0.0,,,0.0,,0.0,,,,,,CID3241810,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1
+,0.0,0.0,,,,,,,,,0.0,,,,,0.0,CID648105,O=C(c1cccnc1NCc1ccccc1)N1CCOCC1
+,,,,,,,,,,,,,,0.0,,,CID951872,Cc1ccc(-n2c(C)n[nH]c2=S)cc1C
+0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,,,CID890765,COc1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1OC
+,,0.0,,,,,,0.0,0.0,0.0,,0.0,,,,0.0,CID759162,COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
+,,,,,,,,,,,0.0,,0.0,,,,CID3634185,CCC(=O)Nc1nc2c(s1)COc1ccccc1-2
+,,,0.0,,,,,,,0.0,,,,,,0.0,CID3236635,CCOC(=O)N1CCC(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)CC1
+,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,,,,,,0.0,CID645437,NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
+0.0,0.0,,,0.0,,0.0,,,,,,,,,,,CID2432214,Cn1nnnc1Sc1ncnc2scc(-c3ccccc3)c12
+,,,,,,,,,,,,0.0,,,0.0,,CID646524,C=CCn1c(C#N)c(N)sc1=N
+,,0.0,,0.0,,0.0,,,0.0,,,,,,,,CID2148129,CCOC(=O)CSc1nc(C)c(C(=O)OCC)s1
+,,,,,,,,0.0,,0.0,,,,,,,CID1909422,O=c1c2c(-c3cccs3)csc2ncn1-c1ccc(Br)cc1
+,,,,,,,,0.0,,,,,,,,,CID2835594,CCCSC1=C(C#N)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1
+0.0,,,,,0.0,,,0.0,0.0,,,,0.0,,,,CID653940,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1
+,,,,,,,,,,,,,0.0,,,,CID2457894,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1
+,,0.0,0.0,,,,,0.0,,,,,,,,,CID2545865,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C
+,,,,,,,0.0,,,,,,,,,0.0,CID1506920,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21
+,,0.0,,,0.0,0.0,,,,,0.0,,,,,,CID2999476,COc1ccc(C2=NCC(CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1
+,,,,0.0,0.0,,0.0,,,,,,,,0.0,,CID3244864,COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(NC(C)=O)c4)sc3n2)cc1
+0.0,,,,,,,,,,,,,,,,,CID2932287,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
+,,,,,,,,0.0,,,,,,,,,CID67869,Nc1cc(C(F)(F)F)ccc1C(=O)O
+,,0.0,0.0,,,,,,,,,,,,,,CID645430,O=C(Nc1cccc(F)c1)NC1CC2CCCC(C1)N2C1CC1
+,,,,,,,,0.0,,,,,,,0.0,,CID715064,OCc1nnn(-c2cccc(C(F)(F)F)c2)c1CO
+0.0,,,,,,,,0.0,,,0.0,,,,,,CID2348862,COC(=O)c1cc(NC(=O)c2c(Cl)nc3sccn23)cc(C(=O)OC)c1
+,,,,,,,,,,,,,,0.0,,,CID777298,O=C(c1ccc(F)cc1)N1CCN=C1c1ccccc1
+,0.0,,0.0,,,,,,,,0.0,0.0,0.0,,,,CID645739,CCCCC(=O)Nc1ccc(NC(=O)C2CC2)nc1
+,,,,,0.0,,,,,,0.0,0.0,,,,,CID3239824,CCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
+,,,,,,,,,0.0,,,,,,,,CID764219,Clc1ccccc1CN1CCN(c2ccccc2Cl)CC1
+0.0,,,,,,0.0,,,,,,,,,,0.0,CID663695,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(C(F)(F)F)c1
+,,,,,,,,,,,,,,0.0,,,CID714336,Cn1cc(C(=O)N/N=C/c2cccc(O)c2)ccc1=O
+,,,,,0.0,,,,,,,,,,,,CID3598541,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(C)cc2)c1/C=N/O
+,,,,,,,,,,,0.0,,,,,,CID5310269,CC(C)SC1=NN/C(=C2\C=Nc3ccccc32)N1C
+,,,,,,,,,,,,0.0,,,,,CID2984764,Cc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)cc1C
+,,,,,0.0,,,0.0,0.0,,,,1.0,,,,CID1903139,Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccccc2)cc1
+,,,0.0,,,,,,,,0.0,,,,0.0,,CID3244270,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCc4ccccc4C3)ccc21
+,,,,,,,0.0,,,,,,,,0.0,,CID874941,CC/C(CC(C)(C)c1ccccc1)=N\O
+,,,,0.0,,0.0,,0.0,,,,,,,,,CID2239380,CCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12
+,,0.0,,,,,0.0,0.0,,,,,,,,,CID654412,CC(C)Oc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1
+,,,,,,,,,0.0,,0.0,,,,,,CID300113,COc1ccc2nc(C(C)O)[nH]c2c1
+,,,0.0,0.0,,,0.0,,,,,,,,,,CID666890,COC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
+,,,,,,,,,,,,,0.0,,,,CID898839,NC(=O)c1ccccc1NC(=O)/C=C/c1cccc(Cl)c1
+,,,,,,,,0.0,0.0,,,,,,,,CID1075639,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID874555,Cc1ccccc1OCc1nc(-c2cccnc2)no1
+,,,,,,,,,0.0,,,,,,0.0,,CID649862,CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1
+0.0,,,,,,,,,,,,,,,,,CID1688,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
+,,,,,,,,,,,,,,0.0,,,CID4839873,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1
+,,,,,,,,,,,,,,0.0,,,CID16191777,CCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2F)no1
+0.0,,,,,,,,0.0,,0.0,0.0,,,,0.0,0.0,CID659421,Cn1c(=O)c2c(nc(Br)n2CCCc2ccccc2)n(C)c1=O
+,,,,,0.0,,,,,,,,,,,,CID1098084,COc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(OC)c1
+,,,,,,,,,,,0.0,,,,,,CID3743946,O=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1
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+,,0.0,,,,,,,,,,,,,,,CID5389411,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cc1Cl
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+,0.0,0.0,,0.0,,0.0,,,,,,,,,,,CID662875,c1cc(-c2nnc3sc(C4CCCCC4)nn23)ccn1
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+,,,,,0.0,,,,,,,,,,,,CID1254297,O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
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+,0.0,,,,,,,0.0,,,,,,,0.0,,CID652575,CCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
+,,,,,,,,,,,,,0.0,,,,CID2430380,O=C(COC(=O)c1ccco1)NCc1ccccc1Cl
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+,,,,0.0,,0.0,,,,,,,,,,,CID2998333,FC(F)(F)c1ccc(Sc2nnc(-c3cccs3)n2CC2CCCO2)nc1
+,,,,,,,,,,,,,,,0.0,,CID646652,COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(OC)cc3)CC2)cc1
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+0.0,,,,,,,,0.0,,,,,,,,0.0,CID1245652,CN(C)CCNC(=O)c1cc2cc(Br)ccc2oc1=O
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+,0.0,0.0,,,,0.0,0.0,,,,,,,,0.0,,CID684453,N#Cc1cnn(CC2CCCCC2)c1N
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+,0.0,,,0.0,0.0,,0.0,,,0.0,,,,,,,CID647154,CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccncc2)s1
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+,0.0,,,0.0,,,,,0.0,,0.0,,,,,0.0,CID714165,N#Cc1nc(COc2ccccc2F)oc1NCc1ccc(F)cc1
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+,,,,,,,,,0.0,,,,,,,,CID760604,CCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O
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+,,,,,,,,,0.0,,,,,0.0,,,CID778905,Cc1ccc2cccc(NC(=S)NC(=O)c3ccnn3C)c2n1
+,,,0.0,,,0.0,,,,,,,,0.0,,,CID651275,O=C(CN1CCN(c2ccc(F)cc2)CC1)NCC1CCCO1
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+,,,,,,0.0,,,,,,,,,,,CID652723,CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1
+0.0,,0.0,,,,,0.0,,,,,,,,,,CID2998113,Cc1ccc(C(=O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
+,,,,,0.0,,,,,,,,,,,,CID2090916,O=C1CN(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2N1
+,,,,,,,,,,,,,,0.0,,,CID2288214,C#CCOc1ccc(Br)cc1/C=N/O
+,0.0,,,,,,,,0.0,,0.0,0.0,,,0.0,0.0,CID2878682,O=C1CC(C2CCCO2)C(=O)N1c1cccc(Cl)c1
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+,,,,,,,,0.0,,,,,,,0.0,,CID2999498,O=C(OC1CCOC1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID1768039,CCCCn1c(-c2ccoc2C)n[nH]c1=S
+,0.0,,,,,0.0,,,0.0,,,,,,,,CID728280,CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
+,,,,,,,,,,,1.0,,,,,,CID5310791,COc1cc(N/C=C2\C(=O)Nc3ccccc32)cc(OC)c1OC
+,0.0,,0.0,,,0.0,,0.0,,,,,,0.0,0.0,,CID5344,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
+,,,,,0.0,,,,,,,,,,,,CID875193,Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)no2)c1
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+,,,,,,,,,,,,,0.0,0.0,,,CID722190,CC(=O)C(Sc1ncnc2sc3c(c12)CCCC3)C(C)=O
+0.0,,,,,,,,,,,,,,,,,CID658708,OC(c1ccc(Cl)cc1Cl)C(Cc1cccnc1)n1cncn1
+,,,,,,,,,,,,,0.0,,,,CID3583858,O=C(NNc1ccc(O)cc1)c1ccc(Br)cc1
+0.0,,,,,,,,,,,,,,0.0,,,CID653944,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CCN(Cc2ccccc2)CC1
+,,0.0,,,,,,0.0,,,,0.0,,,,,CID2432882,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2c(c1)OCO2
+,,,,,,,,0.0,,,,,0.0,,,,CID2359907,O=C(COc1ccc(Cl)cc1)Nc1nc(-c2cccs2)cs1
+,,,,,,,,,,,,,,0.0,,,CID7151475,CCSc1nc2[nH][nH]cc-2c(=O)n1
+,,,,,,,,,,,,,,0.0,,,CID1488962,O=c1ccn(C2CC2)c(O)c1Cc1ccc(F)cc1
+,,,,,,,0.0,,,,,0.0,,0.0,0.0,,CID1089008,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c3c(cccc13)CC2
+,0.0,0.0,,,,,,,,,,,,0.0,,,CID664231,Cn1c(=O)c2c(-c3ccccc3)n(Cc3cccnc3)cc2n(C)c1=O
+,,,,0.0,,,,,,,,,,,0.0,0.0,CID2974580,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1
+,,,,0.0,,,,,,,,,,,0.0,,CID2999490,CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CC2C=CC1C2
+,,,,,,,,,,,,,,0.0,,,CID2389332,CCOC(=O)c1cc(-c2ccccc2)nn1CCC#N
+,,,,,,,,,,,,,,,0.0,,CID653232,CCCNS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1
+,,0.0,0.0,,,0.0,,0.0,,0.0,,0.0,,,,0.0,CID648180,CCOc1cc(NC(=O)c2cnccn2)c(OCC)cc1NC(=O)c1ccc(OC)cc1
+,,0.0,,,,,0.0,,,0.0,,0.0,,,0.0,,CID786192,Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1
+,,,,,0.0,,,0.0,0.0,,,0.0,0.0,,,,CID740743,CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC
+,,,,,,,,,,,0.0,,,,,,CID679014,Cc1c(NC(=O)c2cccc(F)c2)c(=O)n(-c2ccccc2)n1C
+,,,,,,,,,,,,,0.0,,0.0,,CID1712658,CCCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
+,,0.0,,,,,,,0.0,,,0.0,,,0.0,,CID647608,C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O
+,,,,,,,,,0.0,,,,,,,,CID2360283,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccccc2)cc1OC
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+0.0,0.0,,,0.0,,,,,,,,,,,0.0,,CID2998933,Cc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12
+,,,,0.0,,,0.0,,,,,0.0,,,,,CID663256,CN(C)C(=O)CSc1nnc(C(Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
+0.0,,,,,0.0,,0.0,,,,,,,0.0,,,CID3242444,COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID782280,COc1ccc(O)c(CN2CCN(C/C=C/c3ccccc3)CC2)c1
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+,,,,,,,,,,0.0,,,,,0.0,0.0,CID3237372,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCCC3)c21
+,,,,,,,,,,,,,,0.0,,,CID2834396,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1
+,,,,,0.0,,,0.0,,,,,0.0,,0.0,,CID747076,CCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
+,,,,,,,,0.0,,,,,,,,,CID722162,CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N
+0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,,,CID3236031,O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1
+0.0,,,,,0.0,,,,,,,,,,,,CID5309703,COc1ccc(OC)c(S(=O)(=O)n2nc(-c3ccccc3)cc2N)c1
+,,,,,,,0.0,,,,0.0,,,,,,CID866291,CCn1cnc2cc(NCc3ccncc3)ccc21
+,0.0,0.0,0.0,0.0,,,0.0,,,0.0,,0.0,,,,,CID2192185,COc1ccc(CNC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2C)cc1
+,,,,,,,0.0,,,,,,,,,0.0,CID2564674,O=S(=O)(c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCCC1
+,,,,,,,,,,,,,0.0,,,,CID881743,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
+,,,,,0.0,,,,,,,,,,,,CID807650,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccco1
+0.0,0.0,,,,,,,,,,,,,,,,CID2940041,CC1CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC(C)O1
+,,,,0.0,,0.0,,,0.0,,,,,,0.0,,CID2998040,CC(C(=O)NCc1ccc2c(c1)OCO2)N1c2cccc3cccc(c23)S1(=O)=O
+,,,,,,,,,0.0,,,,,,,,CID2039181,CCCCCCNCCn1cnc2c(N)ncnc21
+,,0.0,,0.0,,,,0.0,,,,,,,0.0,,CID897495,CCOC(=O)c1ccc(NS(=O)(=O)CC)cc1
+,,,,0.0,,,,0.0,,,,0.0,,,,,CID3241050,Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1c(F)cccc1Cl
+,,,,,,,,,,,,,0.0,,,,CID7119100,Cc1ccc(C(=O)NCCc2csc(C)n2)cc1
+,,,,,,,,,,0.0,,,,,,,CID3167834,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1C)c1ccccc1
+,,,,0.0,,,,0.0,,,,0.0,0.0,,,,CID776847,O=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1
+0.0,,,,,,,,,,,0.0,,,,,0.0,CID652316,COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
+,,,,,,,,,,,,,,,,0.0,CID740860,COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)C1
+0.0,,0.0,,0.0,0.0,0.0,,,,0.0,,,,,,,CID2630181,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1C
+,0.0,,,0.0,,,,,,,,,,,0.0,,CID647435,COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c1
+,,,,,,,,,,,0.0,,,,,,CID829926,O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(F)cc1
+,,0.0,0.0,,,,,0.0,0.0,,0.0,,,,,,CID2961612,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1
+,,,,,,,,0.0,,,,,,,,,CID2961203,CC1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C(C)C1
+,,,,,,,,,,,,,,0.0,,,CID2890119,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(Br)cc2)C1
+,,,0.0,,,0.0,,,0.0,,,,,,0.0,,CID2912540,CCOC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1
+,,,0.0,,,,,0.0,,,,,,,,,CID2324910,C=CCOc1ccc2c(c1)c(S(=O)(=O)c1ccc(C)cc1)cn2COC
+,,0.0,,,,0.0,,,,,,,,,,0.0,CID3238713,O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1
+,,,,,,0.0,,,,,,,,,0.0,,CID5310509,CCN1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1
+0.0,,,,,0.0,0.0,0.0,,,,,,,,,,CID2520818,Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1
+0.0,,,,0.0,,0.0,,,,,,,0.0,,,,CID3236856,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2nnc(-n3cccc3)s2)CC1
+,,,,,,,,,,,,,,0.0,,,CID3304875,CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)NC2c2ccc(C)cc2)sc(C)c1C
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+,,,,,,,,,,,,,0.0,,,,CID984646,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
+,,,,,0.0,,,,,,0.0,,,,,,CID2963163,Cc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1
+,,,,0.0,,,,,,,0.0,0.0,,,,,CID3243150,COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C(=O)OC)c1C
+,,,,,,,,,,,,,,0.0,,,CID1143752,COc1ccc2nc(C)cc(SCC(=O)Nc3c(C)cc(C)cc3C)c2c1
+,0.0,0.0,,,,,,,,,,,,,,0.0,CID661673,COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1
+,,,0.0,0.0,,,,,,0.0,,,,,,,CID651136,Cc1ccnc(N2CCCC(C(=O)Nc3nnc(C)s3)C2)n1
+,,,,,,,,,,,,,,0.0,,,CID2483257,CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID1241326,O=S(=O)(c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
+0.0,,,0.0,,,,,,,,,,,,,,CID661439,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)C1c1ccco1
+,,,,,,,,,,,,,0.0,,,,CID4309361,COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1
+,,0.0,,,,,,,,,,,,,,,CID5307912,CC1=C(C(=O)NC(C)c2ccc3c(c2)OCCO3)C2(CCC(C)CC2)OC1=O
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+,,,,0.0,,,,,,,,,,,,0.0,CID649497,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1
+,,,,,,,,,,,,,0.0,,,,CID16192262,Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1
+,,,,,,,,,,0.0,,,,,,,CID3240973,CCOC(=O)C1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)CC1
+,,,0.0,,,,0.0,,,,,,,,,,CID2999778,COc1cc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)cc(OC)c1
+,,,,,0.0,,,,,,,,,,,,CID9586398,C/C(=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1
+,,,,,,,,,,,0.0,,,,,,CID4202816,Cc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
+,,,,0.0,,0.0,,,,,,,,,,,CID2915198,CCCCC(CC)CNC(=O)c1cccs1
+,,,,,,,,,,,0.0,,,,,,CID5419750,CC1=C/C(=C2/CC(c3ccco3)=Nc3ccccc3N2)C(=O)C=C1
+,0.0,,,,,0.0,,,0.0,,,,,0.0,,,CID2999323,CCN(CC)S(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1
+,0.0,,,,,,,,,,,0.0,,,,,CID660372,CNC(=O)c1cc2ccccc2o1
+,,,,,,,0.0,,,,,,0.0,,0.0,,CID851212,CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
+,,,,,,,,,,,,,0.0,,,,CID1202408,CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)ccc1O
+,0.0,,,,,,,,,,,,0.0,,,,CID745077,CC(=O)Nc1nc2ccccc2n1CCN1CCOCC1
+,0.0,0.0,,,0.0,,,,,,,,,0.0,,,CID5308773,CC1CCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)CC1
+,0.0,0.0,,,0.0,0.0,,,,,,0.0,,,,,CID707608,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1
+,,,,,,,,,,,0.0,0.0,,,0.0,,CID973622,COc1ccc(N2CCN(C(=O)c3ccc(C)cc3Cl)CC2)cc1
+,,,,0.0,,,0.0,,,,,,,,,,CID3243969,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cccnc3)C2)c1
+,,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,,CID751339,CC(=O)NCCc1nc2ccccc2[nH]1
+0.0,,0.0,0.0,,,,,,,0.0,,,,,,0.0,CID646896,COc1ccccc1NC(=O)CC(=O)CSc1nnc(-c2ccc(C)cc2)n1C
+,,,,,,,,,,,,,,0.0,,,CID1004016,O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1
+0.0,0.0,,,,,,0.0,,,0.0,,,,,,,CID3243808,O=C(CNC(=O)c1cccs1)NCCN1CCN(c2ccccc2F)CC1
+,,,,0.0,,,,,,,,,,,,,CID659537,CN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3nccs3)nc2N)cc1
+,,,,,,,,,,,,,,0.0,,,CID9540934,COc1cc(CNCCN(C)C)c(Br)cc1OCC(=O)NCc1ccccc1
+,,,,,,,,,,,,,,,,0.0,CID5738774,COc1ccccc1NC(=O)C1=C(C)N=C2N=C(CCCO)NN2C1c1ccc2c(c1)OCO2
+,,,,,,,,0.0,,0.0,0.0,,,,,,CID1477449,Cc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1
+0.0,,,0.0,0.0,,,,,,,,0.0,,,0.0,0.0,CID2104363,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C
+,,,0.0,,,,,,,0.0,,0.0,,,0.0,,CID5309276,CCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1
+,,,,,,,,0.0,,,,,0.0,,,,CID801259,O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccccc1
+,,,,,,,,,,0.0,,,0.0,,,,CID668746,S=c1[nH]nc(-c2cc3ccccc3o2)n1Cc1ccccc1
+,0.0,,0.0,,,,0.0,,,,,0.0,,,,,CID666138,CCCCC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C
+,,,,,,,0.0,,,,,,,,,,CID658837,CCOC(=O)c1sc(C)c(C(=O)NCCCN2CCOCC2)c1N
+,,,,,0.0,,,,,,0.0,,,,,,CID1472451,Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1C
+,,,,,,,,0.0,0.0,,,,,,,0.0,CID1092988,C=CCc1cccc(CNc2nc3ccccc3n2CCN2CCOCC2)c1O
+,,,,,,,,0.0,,,,0.0,,,,,CID3241820,CCCCN(CCCC)CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O
+,,,,,,,,,,,,,0.0,,,,CID658781,CC(=O)/N=C(\N)Sc1nc2ccccc2[nH]1
+,,,,,,,,,,0.0,,,,,,,CID903440,COC(=O)Nc1ccc2c(c1)OCO2
+,,,,,,,,,,,,,0.0,,,,CID913757,CN(C)c1ccc(CNc2ncn[nH]2)cc1
+0.0,,,,0.0,,,0.0,0.0,,0.0,,0.0,,,,,CID789874,COC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
+,,,,,,,,,,,,,0.0,,,,CID1728326,Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1
+,,,,,,,,0.0,,0.0,0.0,,,0.0,,0.0,CID664429,COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1
+,0.0,0.0,,,,,,,0.0,,,,,0.0,,,CID880219,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCCC1
+,,,,,0.0,,,,,,,,,,,,CID5344774,COc1cc2c(cc1C)/C(=N\OC(=O)c1cc(OC)c(OC)c(OC)c1)CCC2
+0.0,,,,,,,0.0,,0.0,,,0.0,,,0.0,,CID648694,CCCCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
+,,,,,,,,,0.0,,,,,,,,CID978516,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
+,,,,,,0.0,0.0,0.0,,0.0,,0.0,,0.0,0.0,,CID744955,COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1
+0.0,,,,,,,,,0.0,,,,,0.0,0.0,,CID2349205,NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1CCCN1CCOCC1
+,,,,,,,,,,0.0,0.0,,,,,0.0,CID648598,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
+,,,,,,,,,,,,,0.0,,,,CID1322794,CCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)Cc1ccc(F)cc1
+0.0,0.0,0.0,,0.0,,,,,,,,0.0,,,,,CID3238619,CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
+,,,,,,,,,,,,,,0.0,,,CID6883154,Cc1ccccc1N1C(=O)NC(=O)/C(=C/C=C/Nc2ccccc2)C1=O
+,,,,,,,,,,,,,,0.0,,,CID1284811,O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1ccncc1
+,,,,,,,,,0.0,,,,,,,,CID650964,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(F)cc1
+,,,,,,,,,,,,,,0.0,,,CID2478817,CC(=O)c1ccc(Oc2ncnc3sccc23)cc1
+0.0,0.0,,,0.0,,0.0,0.0,,,0.0,,,,,,,CID2084670,Cc1ccc(C)c(-n2nnnc2SCC(=O)NCCC2=CCCCC2)c1
+,,,,,,,,,,,,,,0.0,,,CID887264,O=C(Nc1ccccc1N1CCOCC1)c1ccccc1[N+](=O)[O-]
+,,,,,0.0,,,,,,,,,,,,CID5337516,CC(/C=C/c1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
+,,,,,0.0,,,,,,,,,,,,CID1332474,CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1
+0.0,,,,,,0.0,,0.0,,,,0.0,,,0.0,,CID879560,CCOc1cccc(-c2nc3cc(C)ccc3o2)c1
+,,,,,,,,,,,,,0.0,,,,CID1206815,CSc1sccc1/C=N/NC(=O)c1ccncc1
+,,,,,,,,,,,,,,,0.0,,CID2058458,Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O
+,,,,,0.0,,,,,,,,,,,,CID5938988,COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1
+,,0.0,,,,,,,,,,,,,,,CID649792,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
+0.0,,,0.0,,,,,,,,,,,,,0.0,CID644637,COc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl
+,,,,,,,,,,,,,,,,0.0,CID3241414,CCC(=O)N1CCN=C1SCc1ccc(Cl)cc1
+,,,,,0.0,,,,,,,,,,,,CID2858430,CC1=NN(C(=O)CSc2ccccn2)C(C)(O)C1
+,,,,0.0,,,,,,,,,,,,,CID4672181,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCOC)SC(C)C3)s1
+,,,,,,,,,,,0.0,,,,,,CID783127,Clc1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1
+,,,,,,,,0.0,,,,,,,0.0,,CID3237929,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2
+,,0.0,0.0,,,,0.0,,,0.0,0.0,0.0,,,,,CID3237911,CCN1CCN(C(=O)COc2cc(=O)n(CC)c3ccccc23)CC1
+,,,0.0,0.0,,,,,,0.0,,,,,,0.0,CID3237700,CC1CC(C)CN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1
+,,,,,,,,0.0,,,,,,0.0,,,CID2235451,O=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1
+,,,,,,,0.0,,,,,,,,,,CID4887171,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(O)c(OC)c1
+,,,,0.0,,,,,,,,0.0,,,,,CID2226989,CSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
+,,,,,,,,,,0.0,0.0,,,,,,CID7314646,CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1=O
+0.0,,,,,,0.0,,0.0,,,,,,,,0.0,CID2403087,CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1
+,,,,,,,0.0,,,,,,,,,,CID5308492,O=C(NCCC1=CCCCC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
+0.0,,,0.0,,0.0,,,,0.0,,,0.0,,,0.0,,CID659422,Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1C
+,,,,,,,,,,,0.0,,,,,,CID11957244,CSC1=NC2=NC(C)=C(C(=O)Nc3ccc(C)cc3C)C(c3cccc(F)c3)N2N1
+,0.0,,,,,0.0,,,,,,,,,,,CID4992828,CCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O
+,,,0.0,,,,0.0,,,,,0.0,,,,0.0,CID1151697,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2323523,Cc1nc2ccccc2c(=O)n1/N=C/c1cccs1
+,,,,,0.0,,,,,,,,,,,,CID900954,CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
+,0.0,0.0,,,,,0.0,,,,,,,,,,CID3244820,C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
+0.0,,,,,,0.0,,0.0,,0.0,,,0.0,,0.0,0.0,CID2843095,NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
+,,0.0,,,0.0,,,,,,,,,,,0.0,CID2855715,CC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)NC(=O)N1
+,,,,,0.0,,,,,,,,,,,,CID743962,COc1cc(C(=O)Nc2ccc(C(C)C)cc2)c([N+](=O)[O-])cc1OC
+,,,,,0.0,,,,,,,,,,,,CID5344355,COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1
+,,,,0.0,,,,,,,,,,,,,CID3239079,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1Cl
+,,,,,0.0,,,,,,,,,,,,CID5343272,Cc1ccc(C)c(OCCOCCOc2ncnc3ccccc23)c1
+,,,,,0.0,,,,0.0,,,,,,,,CID2123250,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)n1
+0.0,,,,0.0,,,,,,,,0.0,,,,,CID3238452,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
+,,,,,,0.0,,,,,,0.0,,,,,CID896677,Cc1cc(C)c(S(=O)(=O)N(C)Cc2cnn(C)c2)c(C)c1
+,,0.0,,,0.0,,0.0,,,,,,,,,,CID3239021,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1
+,,,,,0.0,,,,,,0.0,,,,,,CID11838420,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc5ccccc45)c(=O)c23)CO1
+0.0,,,,,,0.0,,,,,,0.0,,,1.0,,CID650138,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1Cc1ccccc1
+,,,,,,,,,,,,,,,0.0,,CID1370756,O=c1oc2c3c4c(cc2c2c1CCC2)OCCN4CCC3
+,,,,0.0,,,,,,,,,,,,,CID1253223,O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
+,,,,,,,,,,,,,0.0,,,,CID3709724,O=C1CSC(c2ccccc2Br)N1c1ccc(Cl)cn1
+,,,0.0,,0.0,0.0,,,,,,,,,,,CID3151046,CC(=O)Nc1cccc(N2C(=O)CC(Cc3ccccc3)C2=O)c1
+,,,,,,,,,,,,,,,0.0,,CID1932158,CCC(=O)/N=C(\Nc1cccc(OC)c1)Nc1nc(C)cc(C)n1
+,,,,,,,,,,,,,,,,0.0,CID3242500,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2)N1CCOCC1
+,,,0.0,0.0,,,,,,,,,,,,,CID3244957,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3cc(NC(C)=O)ccc3OC)CC2)cc1
+,,,,,,0.0,,0.0,,,0.0,,,,0.0,,CID894139,CCCn1nnc(NC(=O)c2cc(Br)ccc2OC)n1
+,,,,,0.0,,,,,,,,,,,,CID2843799,CCOC(=O)C(CCCCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC
+,0.0,,,,,,0.0,,,,,,,,,0.0,CID658139,COc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
+,,,,0.0,,,,,,0.0,,,,,0.0,0.0,CID2997931,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NCCC3=CCCCC3)o2)c1
+,,,,,,0.0,0.0,,,,0.0,0.0,,,0.0,,CID647965,O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(=O)N2CCOCC2)CC1
+0.0,,,,,,,,,,,0.0,,,,,,CID713151,O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCOCC1
+,,,,,,0.0,0.0,,,,,,,,,,CID213713,COc1ccc(CC(=O)c2cc(OC)c(OC)cc2CC(=O)O)cc1OC
+,,,,,,,,,,,,,,0.0,,,CID1349684,O=C(CSCc1ccccc1Br)N/N=C/c1ccccc1C(=O)O
+,,,,0.0,,,0.0,,,,,,,,,,CID3244852,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccco4)c(=O)c3c2)c1
+,,0.0,,,,,,,,,,,,,0.0,,CID5307478,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCCC1)cn2C
+,,,,,,,,,,,0.0,,,,,,CID1397035,CCCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21
+,,,,,,,,0.0,,,0.0,,,,,,CID2526148,Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1C
+,,,,,,,,0.0,,,,,,,,,CID1154186,CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1
+,,,,,,,,,,,0.0,,,,,,CID702997,Cc1ccc(C(=O)/C=C2\NCCNC2=O)cc1
+,,,0.0,,,,,,,,,0.0,,,,,CID3238187,CCS(=O)(=O)N1CCCC(C(=O)NC2CCC(C)CC2)C1
+,,,,0.0,,0.0,,,,,,,,,0.0,,CID654765,COc1ccc(CCNC(=O)COC(=O)c2ccco2)cc1OC
+0.0,,0.0,,,,0.0,0.0,,0.0,,,0.0,,,0.0,,CID652494,O=C(C1CC1)N(CCc1ccccc1)Cc1nc(=O)c2ccccc2[nH]1
+,,,,,,,,,0.0,0.0,,,,,,,CID1088144,CCNc1nc(NCC)nc(C(=O)Nc2ccccc2)n1
+,,,,,,,,,,0.0,,,,,,,CID1267830,CCOC(=O)c1nnn(-c2nonc2N)c1CN(CC)c1ccccc1
+0.0,,,,,0.0,0.0,,,,,,0.0,,,,0.0,CID647351,O=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
+,,,0.0,,0.0,0.0,0.0,,,0.0,,,,,,,CID2366703,O=c1[nH]c2ccccc2c(=O)n1Cc1ccco1
+,,,,,,,,,,,,,,,0.0,,CID2159329,COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)s3)nc12
+,,,,,,,,,,,,,0.0,,,,CID247203,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCC2)c1
+0.0,,,0.0,0.0,,,,,,,,,,,,,CID3304200,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SC)cc1
+,,,,,,,,,0.0,,,,,,,,CID2873851,Cc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1C
+,,,,,,,,,0.0,,,,,,,,CID5332958,O=C1C=CC(Cl)=C/C1=C\Nc1nc2ccccc2[nH]1
+,,,,,,,,,,,,0.0,,,,0.0,CID1153594,COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
+,,,,,,,,,,,,,,,,0.0,CID3238722,CC(=O)NC1(C(F)(F)F)NC(=O)N(CC(C)C)C1=O
+0.0,,,0.0,,,,,,0.0,,,0.0,,,,,CID2953683,CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
+,,,,,,,,,,,,,,,0.0,,CID2357265,COc1ccc(NS(=O)(=O)c2ccc(N)c(C(=O)O)c2)cc1
+,,,,,,,,,,,0.0,0.0,,,,,CID2277124,COCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
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+,,,0.0,,,0.0,,,,,,0.0,,,,,CID651606,Clc1ccc2c(c1)c1ccccc1n2CN1CCOCC1
+,,,,,0.0,,,,,,,,,,,,CID1358686,C/C(=N\NC(=O)c1ccccc1C)c1ccc(NC(=O)c2cccs2)cc1
+,,,,,0.0,,0.0,,,,,,,,,,CID3115353,CCCOC(=O)NC(CC)COC(=O)Nc1cc(C)ccc1C
+,,,,0.0,,,,,0.0,,,,,,,,CID660490,CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
+0.0,,,,,0.0,,,0.0,,,0.0,0.0,0.0,,,0.0,CID777101,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
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+,,,,,,0.0,0.0,,,,,,,,,,CID234911,COC(=O)c1ccc(C(=O)OC)nc1
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+,,,,0.0,,,,,,,,0.0,,0.0,,,CID655679,Cc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)c(-n2cnnn2)c1
+,,,,0.0,,,,,,,,,,,0.0,,CID654190,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=COCCO1
+,,,,,,,,,,,,,0.0,,,,CID608690,COC(=O)c1onc(-c2ccccc2)c1C(=O)OC
+,0.0,0.0,,,0.0,,,,,,,,,0.0,0.0,,CID534110,CCOC(=O)c1nnn(-c2nonc2-c2ccccc2)c1C
+,,,,0.0,,,0.0,,,,,0.0,,,,0.0,CID2957591,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2949456,N/C(=N\OC(=O)CCC1CCCC1)c1cccc([N+](=O)[O-])c1
+,,,,,0.0,,,,,,,,,,,,CID696986,Cc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)o1
+,,0.0,0.0,,,0.0,,,,,,,,,,,CID671018,CCSc1nc2ccccc2n1CC(N)=O
+,,,,,0.0,,,,,,0.0,,,,,,CID2152384,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)C(C)(C)C
+,,,,,,,0.0,,,,,,,,,,CID4583,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
+,,,,,,,,,,0.0,,,0.0,,,,CID3226868,CC1CCCC(C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
+,0.0,,,0.0,,,0.0,,,,,0.0,,,,,CID3245336,Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CSC3)c1C
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+,,,,,,,,,,,,0.0,,,0.0,0.0,CID3237530,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
+,,,,,,,,,,,,,,0.0,,,CID1014955,Cc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)c(C)c1
+,,,,,,,,0.0,,0.0,,,,,,,CID991151,Cn1c(=O)c2c(nc(Br)n2CC(=O)c2cccs2)n(C)c1=O
+,,,,,,,,,,,,,,0.0,,,CID895794,CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1
+,,,,,,,,,,,,,,0.0,,,CID873499,CC/C(C)=N/NC(=O)c1[nH]c2ccc(C)cc2c1-c1ccccc1
+,,,,,,,,,,0.0,,,,,,,CID887474,Nc1ccccc1-c1n[nH]c(SCc2ccccc2Cl)nc1=O
+,,,,,0.0,0.0,,,,,0.0,,,,,,CID661586,COc1ccc2c(c1)nc(N)n2Cc1ccccc1
+,,,,,,0.0,,,0.0,,,,,,,,CID648134,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cccc(OC)c2)CC1
+,,,0.0,,,0.0,,,,,,,,,,,CID2529616,CC(=O)NCCC(=O)Nc1ccc(C)c(F)c1
+,,0.0,,,,0.0,,,0.0,0.0,,,,,,0.0,CID3236821,O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
+,,,,,,,,,,,,,,0.0,,,CID5737579,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
+,0.0,0.0,,0.0,,0.0,,,,0.0,,,,,,,CID2150741,CCC(=O)Nc1nc2c(OC)ccc(C)c2s1
+,,,,,,,,,,,,,,0.0,,,CID4435430,Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccc(F)cc1F
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+,,,,,0.0,,,,,,,,,,,,CID5342012,O=C(Nc1ccccc1)Nc1nnc(/C=C/c2ccccc2)s1
+,,,,,,,,,0.0,,,,,,,,CID2946441,CCC(C)Cn1c(C(C)O)nc2ccccc21
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+,,,,,,,,,,,,,,,,0.0,CID5389037,CCc1cc2c(=O)c(-c3cscn3)coc2cc1O
+,,,,,,0.0,,,,,,,,,0.0,,CID652390,Nc1ccc(-c2cnc(-c3ccc(N)cc3)nc2)cc1
+0.0,,0.0,,0.0,0.0,,,,,,,,0.0,,,,CID2611574,COC(=O)c1ccc(CSc2nnc(Nc3ccccc3OC)s2)o1
+,,0.0,,,,,,,,,,,,,,,CID5510,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
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+,,,0.0,,,,,0.0,,,,,,,,,CID3236823,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
+,,,,0.0,,0.0,,,,,,,,,,0.0,CID975238,CCSc1nc(C)c(CC)c(C)c1C(N)=O
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+,0.0,,,,,,,,,,,0.0,,,0.0,,CID4442688,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1
+0.0,,,,0.0,,,,,0.0,,0.0,,,,0.0,,CID645149,COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccccc2F)c1
+,,,,0.0,,0.0,,,,,,,,0.0,,,CID768292,CCOC(=O)Cn1c(=O)sc2ccccc21
+,,,,,,,,,0.0,0.0,0.0,,,,,,CID799719,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C
+,,,,,,,0.0,,,0.0,,,,,,0.0,CID3245732,O=C(Cn1cccc1)N1CCc2ccccc21
+0.0,,,,,,,,,0.0,,,,0.0,,,,CID673370,COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID1475914,COc1cccc2c1OCC(C(=O)OCc1cccnc1)=C2
+,0.0,,0.0,,,,0.0,,,,,,,,,,CID939233,Cc1[nH]c(NCc2ccccc2)nc(=O)c1CCC(C)C
+,,,,,,,,,,,,,,0.0,,,CID687904,Nc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1
+,0.0,0.0,,0.0,,0.0,,,,,0.0,,,,,,CID3237979,O=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID857218,Cn1c(SCc2ccccc2)nnc1-c1ccco1
+,,,,,,,,,,,0.0,,,,,,CID647710,COCCN(Cc1cc2cc3c(cc2n2nnnc12)OCO3)C(=O)c1ccccc1F
+,,,,,,,,,,,0.0,,,,,,CID1566975,Cc1ccc(OCCCC(=O)Nc2ccc(Br)cc2)cc1
+,,,,0.0,,0.0,,,,,0.0,,,,,,CID658984,CCCCc1c(O)n2c(nc1=O)SCC2
+,,,0.0,,,,0.0,,,,0.0,0.0,,,,,CID3162373,O=C1CC(c2cccc(F)c2)C2=C(CCCC2=O)N1
+,,,,,,,,,,,,,0.0,,,,CID305309,O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccco1
+0.0,,,0.0,,0.0,,,,,0.0,,,,,,,CID3242507,COc1cccc(C2=NC(C)(C)NC(c3ccccc3O)C2)c1
+,,,,,,,,,0.0,,,,,,,,CID2767588,CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc([N+](=O)[O-])cc2)c1C#N
+,,,0.0,,,0.0,0.0,,,,0.0,,,,,,CID2211603,CCOc1ccccc1NC(=O)Nc1cc(OC)ccc1OC
+,,,,,,,,,,,,,0.0,0.0,,,CID2399310,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
+,,0.0,,,,,0.0,,,,,0.0,,,0.0,0.0,CID5307570,CCCc1cc(C(=O)NC2CCCCC2)no1
+,,,,,,,,,,,,,,0.0,,,CID5157422,O=C1c2ccccc2NC(c2ccc(-c3cccc(Cl)c3)o2)N1O
+,,,,,0.0,,,,,,,,,,,,CID2230163,CC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1
+,,,,,,,,,0.0,,,,,,,,CID3797137,CC1(C)CC(=O)C(C2NCCc3ccccc32)=C(O)C1
+,,,,,,,,,,,,,,,,0.0,CID649762,Cc1ccc(C(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1
+,,0.0,,,,,,,,0.0,,,,,0.0,0.0,CID659841,CCOC(=O)c1sc(C)c2c(=O)n(CCCN3CCOCC3)cnc12
+0.0,,,,,,,,,,,,,,0.0,,,CID969068,O=C(COc1ccccc1)Nc1ccccc1N1CCCCC1
+,,,,,,,,,,,,,,0.0,,,CID1662563,COc1ccc(CCNC(=O)COC(=O)COc2ccc(Cl)cc2)cc1OC
+,,,,,0.0,,,,,0.0,,,,,,,CID2060554,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1
+,,,,,,,,0.0,,,,,,0.0,,,CID1366060,Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)nc2c1
+,,,,,,,,,,,,,0.0,,,,CID1852407,O=C(CCCc1nc(-c2ccccc2Cl)no1)N1CCOCC1
+,,,,,,,,0.0,,,,,,,,,CID3221336,CCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CC2)cc1
+,,,,,,,,,,,0.0,,,,,,CID4262836,O=C(O)CSCc1cn2cc(Cl)ccc2n1
+0.0,,,,,,,,,,,,,,,,0.0,CID664033,CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1
+,,,,,,,,,,,0.0,,,,,,CID1473801,Cc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
+0.0,,0.0,,0.0,,,,,,,,,,,,,CID662445,CCOc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID5234541,COc1ccc(C(=O)NC2=NCCS2)cc1S(=O)(=O)N1CCCCC1C
+,,,,,,,,,,,,,0.0,,,,CID2313118,Cc1ccc(CNC(=O)NCc2ccccc2)cc1
+,,,,,,0.0,,,,,,,0.0,,,0.0,CID254793,CC(=O)c1cc(Cl)ccc1OC(=O)c1ccco1
+,0.0,,,,,,,,0.0,,,,,,,,CID3240452,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1
+,0.0,0.0,,,,,,,,,,,,,,0.0,CID2999351,Cc1nnc(NCc2ccncc2)c2ccccc12
+,,,,,,,,,,0.0,,,,,,,CID3837439,COC(=O)/C=c1\s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O
+,,,,,,,,,,,,,0.0,,,,CID3136018,CC(C)OC(=O)NC(C)(C)COC(=O)Nc1cccc(Cl)c1
+,,,,,,,,,,,,,,,,0.0,CID3242818,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21
+,,,,,0.0,,,,,,,,,,,,CID5310921,C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1
+,,,,,,,,,0.0,0.0,,,,,,,CID768495,S=C(c1nc2ccccc2[nH]1)N1CCOCC1
+,0.0,,0.0,0.0,,,,,,,,,,,,,CID3521535,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncccn3)cc2)c1C
+,,,,,,,,,,,,,0.0,,,,CID1214213,COc1ccccc1NC(=S)NNC(=O)c1ccccc1Br
+0.0,0.0,,,0.0,,,,,,,,0.0,,,,0.0,CID4303182,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)CC1
+,,,,,,,,,,,,,0.0,,,,CID2305334,O=S(=O)(/N=C(\Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
+,,,,,,,,,,,,0.0,,,,,CID5310258,O=c1c2nnn(Cc3ccccc3)c2ncn1C/C=C/c1ccccc1
+,,,,,,,,,0.0,,,,,,,,CID3798679,CC(C)C(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
+,,,,,,,0.0,,,,0.0,,0.0,,,,CID935601,CCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1
+,,,,,,,0.0,,,0.0,,,,,,,CID653765,O=C(NCC1COc2ccccc2O1)c1cn(Cc2ccc(F)cc2)nn1
+,0.0,,0.0,0.0,,0.0,,,,,,,,,,0.0,CID658985,O=c1cc(O)nc(SC23CC4CC(CC(C4)C2)C3)[nH]1
+,,0.0,,,0.0,,,,,,,,,,,,CID658282,CCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C
+,,,,,0.0,,,,0.0,,,,,,,,CID718624,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(C)c2n1
+,,,,0.0,,,,0.0,,,,,,,,,CID3241966,O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1
+0.0,,,,,,,,0.0,,,,,,0.0,,0.0,CID934050,Cn1c(NCc2cccc(Br)c2)nc2ccccc21
+,,,,0.0,,,,,,,,,,,,0.0,CID2914888,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc(C(F)(F)F)ccc1Cl
+0.0,,,,,,,0.0,,,,,,,,,0.0,CID3243380,COc1ccc(CC(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1
+,,,0.0,0.0,,0.0,,,0.0,,,,,,,,CID774527,Cc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1
+,,,,,,,,,0.0,,0.0,,,,,,CID2845855,CC(CN1CCOCC1)c1ccccc1
+0.0,,0.0,,,,,0.0,,,0.0,,,,,0.0,,CID656356,Cn1c(=O)c2c(nc(SCC(=O)N3CCc4ccccc43)n2Cc2ccccc2)n(C)c1=O
+,,0.0,,,0.0,,,,,,,,,,,,CID5711596,COc1cccc(C2C(C(=O)OC(C)C)=C(C)N=C3N=CNN32)c1
+,,,,,0.0,,,,,,,,,,,,CID2125161,COc1ccc2c(C)cc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2c1
+,,,0.0,,,,0.0,,,,0.0,,,,,0.0,CID654694,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2
+,,,,,,,0.0,,,,0.0,,,,,,CID1101504,COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
+,,,,,,,,,,0.0,,0.0,,,,0.0,CID2980747,CCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1F
+,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,,,0.0,,,0.0,,CID2998693,CCOC(=O)c1ccc2c(c1)nc(COc1ccccc1C#N)n2CC
+,,,,,0.0,,,,,,,,,,,,CID720230,CCN(C1=C(Cl)C(=O)N(c2ccccc2)C1=O)c1ccccc1
+,,,,,,,0.0,,,,0.0,,,,0.0,,CID3237391,CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
+,,,,,,,,,,,,,,0.0,,,CID2208300,CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1
+,,,,,,,,,,,,,0.0,,,,CID723947,CCOC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
+,,,,,,,,,,,0.0,,,,,,CID3207928,CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3cc2CC)cc1
+,,,,,,,,,,,,,0.0,,,,CID1188836,O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
+,,,,,,,,,0.0,,,,0.0,,,,CID895662,CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1
+,,0.0,0.0,0.0,,,,0.0,,,,,,,,,CID1244061,CCCc1cc(C(N)=O)c(NC(=O)c2ccco2)s1
+,,,,0.0,,,,0.0,,,,,,,,,CID654842,CC1Cc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc2N1S(C)(=O)=O
+,,,,,,,,,0.0,,,,,,,0.0,CID2999126,COc1ccc2nc(C)cc(N3CC(C)OC(C)C3)c2c1
+,,,,,,,,,0.0,,,0.0,,,,,CID3236400,O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)N1CCOCC1
+,,,,0.0,,,,,,,,0.0,,,,,CID1316898,COc1ccc(C)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O
+0.0,0.0,,,0.0,,0.0,,0.0,,0.0,0.0,,,,,,CID663709,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC1CCCO1
+,,,,,,,,,,,,,0.0,,,,CID628528,COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1
+,,,,,,0.0,0.0,,,,,,,,,,CID5307629,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1
+,,,,,0.0,,,,,,,,,,,,CID1367757,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2)C3=O)cc1
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+,,0.0,,,,,0.0,,,,,,,,,0.0,CID3468009,Cc1cc(C)n(CC(O)COc2cccc(OCC(O)Cn3nc(C)cc3C)c2)n1
+0.0,,,0.0,0.0,,,,,0.0,,,0.0,,,,0.0,CID855628,O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1
+0.0,,,,,,,,,,0.0,,,,0.0,,,CID686152,O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12
+,,,,,0.0,,,,,,0.0,,,,,,CID865262,COc1ccccc1Nc1nc2c(C)cccc2cc1C#N
+,,,,,,,,,,,,,,0.0,,,CID850354,COc1ccccc1Oc1cc(-n2nc(C)cc2C)ncn1
+,,,,,0.0,,,,,0.0,,0.0,,,,,CID3236155,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)c(OC)c1
+,,,,,0.0,,,,,,,,,,,,CID750771,COc1cc(OC)c(OC)cc1CN1CCc2ccccc2C1
+,,,,,0.0,,,,,,,,,,,,CID3870077,O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1Cc1ccco1
+,,,,,0.0,0.0,,,,,,0.0,,,0.0,,CID666703,O=C(CCn1nnc2ccccc2c1=O)NC(C(=O)O)c1ccccc1
+,,,,,,0.0,,,,,,,,0.0,,,CID184360,N#Cc1ccccc1NC1=CC(=O)CCC1
+,0.0,0.0,,,,,0.0,,0.0,,,0.0,,,,,CID3238715,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1
+,0.0,,,,,,,0.0,,,,,,,,,CID651551,CC(C)CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
+,,,,,,,,,,,,,0.0,,,,CID708077,Cc1ccc2occ(/C=C/C(=O)O)c(=O)c2c1
+,,,,0.0,,,,,,,,,,,,,CID3244263,COc1ccc(N2CCN(CCNC(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1
+,,,0.0,,,,,,,,0.0,,,0.0,,,CID973875,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)on1
+,,,,,,0.0,,,0.0,,,,,,0.0,0.0,CID108661,Nc1ccc(N2CCOCC2)c(Cl)c1
+0.0,,,,,,,,,,,,,,,,,CID2842874,OCC1CCCN(Cc2ccc(-c3ccccc3)cc2)C1
+,,,,,,,,,0.0,,,,,,,,CID1374077,Cc1cc2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12
+,,,,,,,,,,,,,,0.0,,,CID833522,Cc1ccn(C(=O)c2ccc(NC(=O)C3CC3)cc2)n1
+,,,,,,,,,,,,,,0.0,,,CID2715914,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccncc4)c3C)C2=O)c1
+0.0,0.0,0.0,0.0,,,0.0,,,,,,,0.0,0.0,,0.0,CID732372,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccco1
+,,,,0.0,,,,,0.0,,,,,,0.0,,CID2899919,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
+,,,,,,,,,,,,,0.0,,,,CID2405928,COc1ccc(C(=O)n2ncc(C#N)c2N)cc1
+,,,,,,,,,,,,,,0.0,,,CID2960184,CC(C)(C)NC(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C
+0.0,,,,,,,,,,,,,,,,,CID2206644,CCC(C)(C)C(=O)NCc1ccccc1Cl
+0.0,,0.0,,0.0,,0.0,,0.0,0.0,,,0.0,0.0,0.0,,0.0,CID989299,Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCc2ccccc21
+,,,,0.0,,,,0.0,,,,0.0,,,,,CID2998305,Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1
+,,,,,,,,,,,,,0.0,,,,CID2528982,CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
+,,,,,,,,,,0.0,,,,0.0,,0.0,CID2335737,O=C(COC(=O)c1ccco1)Nc1cccc(Br)c1
+,0.0,0.0,0.0,,,,,,,,,0.0,,,,0.0,CID973292,CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
+,,,,,,,,,0.0,,,,,,,,CID869876,O=C1C=C(NCc2ccc(Cl)c(Cl)c2)CC1
+,,,,,,,,,,0.0,,,,,0.0,,CID3242031,Cc1[nH]c(=O)cc2ccccc12
+,,,,,0.0,,,,,,,,,,,,CID4887988,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4C)ccc3n2C)CC1
+,,,,,,,,,0.0,,,,,,,,CID2928113,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
+,0.0,0.0,,,,,,,,,,,,,,,CID1088060,CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1
+,,,1.0,,,,0.0,,,0.0,0.0,,,,,,CID3485817,CCCC(C)C(=O)Nc1ccc(C(N)=O)cc1
+,,,,,,,,,,,,,,0.0,,,CID2243231,CS(=O)(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1
+0.0,,,,,,,,,,,,,,,,,CID1223566,Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
+,,,,,,,,,,,0.0,,,,,,CID1472343,Cc1nn(C)c(C)c1C(=O)NN
+,0.0,,0.0,,,,0.0,,,,,,,,,,CID5310760,Cc1ccc(N/C=C2/C=CC=N2)c(O)c1
+,,,,,,,,,0.0,,,,,,,,CID9551652,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
+0.0,0.0,,0.0,0.0,,,0.0,,,,,0.0,,,0.0,,CID652002,O=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1
+0.0,,,0.0,0.0,,,,0.0,,,0.0,0.0,,,,,CID649072,Cc1cccnc1NC(=O)CCCN1C(=O)c2ccccc2C1=O
+,,,,0.0,,,,0.0,,0.0,,,,,0.0,,CID2561079,CN(Cc1cccs1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2791564,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cncc(Br)c1
+,,,,0.0,,,,,,,,,,,,,CID655405,COC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N
+,,,,0.0,,0.0,0.0,,0.0,,0.0,,,,,0.0,CID3239912,CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1
+,,,,,,,,,,,,,,0.0,,,CID1442690,CC(C)NC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
+,,,0.0,,,,0.0,,0.0,,,0.0,,,,,CID2515057,Cn1cnnc1SCC(=O)NC(=O)NC1CCCC1
+0.0,,,,,,,,,,0.0,0.0,,,0.0,,0.0,CID1326179,CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
+,0.0,,,,,,,,,,,,,,0.0,,CID663386,Cc1nc(NC2=NCN(CCc3ccccc3)CN2)nc2c(C)cccc12
+,,,,,,,,,,0.0,,,,,,0.0,CID645875,CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1
+,0.0,0.0,,0.0,,,,,0.0,0.0,,,0.0,0.0,,,CID1263321,O=C(CSc1nc(-c2ccccc2)cs1)NCc1ccco1
+,,0.0,0.0,,,,,,,,,,,,,,CID5309895,O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccccn1
+,,,,,,,0.0,,,,,0.0,,,,,CID3241588,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC2(CC1)OCCO2
+,,,,,,0.0,,0.0,,,,,,,,,CID661828,COc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
+0.0,0.0,,,0.0,,0.0,,0.0,0.0,0.0,,0.0,,,,,CID2155101,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCOCC1
+,,,,,0.0,,,,,,0.0,,,,,,CID761622,C/C(=N\NC(=O)Cc1cccn1C)c1cccc2ccccc12
+,,,,0.0,,,0.0,,,,,,,,,,CID3245049,CCCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12
+,,,,,,,,,,,,,0.0,,,,CID2122372,COc1cccc(OC)c1C(=O)OCC(=O)NC(=O)NCc1ccccc1
+,0.0,,,,,,0.0,,,,,,,,,,CID5423549,CCC1=N/C(=C2/C=c3ccc(C)cc3=NC2=O)NO1
+0.0,,,0.0,,,0.0,,,,0.0,0.0,,,,,0.0,CID3235677,O=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21
+,,,,,,,,,,,,,,0.0,,,CID837053,Cc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1
+0.0,0.0,,0.0,,,0.0,,,,,0.0,0.0,,,,,CID1242037,CCN(CC)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
+,,,,,,,,,,,,,0.0,,,,CID2235515,COc1ccc(Br)cc1CNn1cn[nH]c1=S
+,,,,,,,,,,,,,0.0,,,,CID4096565,CCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC(O)CO
+,,,,,,,,,,,,0.0,,,,,CID714196,c1ccc(-c2nc(NC3CC3)nc(-n3ccnc3)n2)cc1
+,,,,,,,,,,,0.0,,,,,,CID3624805,O=C1c2ccccc2CCC12N=NCC2c1ccc(Cl)cc1
+,,,,,,,,,,,,,0.0,,,,CID260645,O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
+0.0,,,0.0,,,,,,,,0.0,,,,,,CID664080,CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
+,,,,,,,,,,0.0,,,,,0.0,,CID5307792,CCc1ccc(C2CC(c3ccccc3)N=C3N=C(N)NN32)cc1
+,,,,,,,0.0,,,,,,,0.0,0.0,,CID896727,COC(=O)c1cc(NC(=O)c2ccoc2C)cc(C(=O)OC)c1
+,0.0,,,0.0,,,,0.0,,0.0,,,,,0.0,,CID651724,COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
+,,,,,,,,,,,,,0.0,,,,CID1482437,O=C(NNc1cccc(Cl)n1)c1c(Cl)cccc1Cl
+0.0,0.0,0.0,0.0,0.0,,,,,,0.0,0.0,,,0.0,,0.0,CID666622,O=c1cc(CSc2ccc(Cl)cc2)[nH]c(N2CCOCC2)n1
+,0.0,,0.0,,,,0.0,,,,,,,,,,CID661785,Cc1cc(C)n(C(=O)CNC(=O)CCc2ccccc2)n1
+,,,,,0.0,,,,,,,,,,,,CID2954109,CCCC(C)NS(=O)(=O)c1ccc(OC)c(C)c1
+0.0,,0.0,,,,,,,,0.0,,,,,,,CID2958771,CCCOc1ccccc1-c1nc(SCCC(=O)O)n[nH]1
+0.0,,,,,,,,0.0,,,,,,,,0.0,CID3236560,CCOc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1
+,,0.0,0.0,,,,,0.0,,,,,,,,,CID648895,O=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1
+,,0.0,,,,,,,,,,,0.0,,,,CID644505,COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)cc1
+,,,,,,,,0.0,,,,,,,0.0,,CID744722,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C
+,,,,0.0,,0.0,,0.0,,,,0.0,,0.0,,,CID2964243,CCOc1ccc(CCNC(=O)c2cccnc2N2CCCC2)cc1OCC
+,,,,,,0.0,,0.0,,,,,,0.0,,,CID3235830,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1cccc(SC)c1
+,,,,,,,,,,,,,,0.0,,,CID3796108,O=C(CCl)NN1C(=O)NC2(CCCCC2)C1=O
+0.0,,,,0.0,,,,,0.0,,,,,,,0.0,CID3145788,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCCn1ccnc1
+,,,,,,,,,,,,,,,,0.0,CID3241336,CCOC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
+,,,0.0,,,,,,,,,,,,,,CID3240418,CCN1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1
+0.0,0.0,,0.0,,,0.0,,,,,,,,,0.0,0.0,CID1119204,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2cccnc12
+,0.0,,0.0,,,0.0,0.0,,0.0,,,,,0.0,,,CID658218,CCSc1nc(N2CCOCC2)c2ccccc2n1
+,,,,,,,,,,0.0,,,,,,,CID9549158,CSCCC(NC(=O)c1ccccc1)C(=O)NC1CC1
+0.0,0.0,,,,,0.0,,,,,,,,,0.0,0.0,CID2979250,O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID4070691,O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCC2(CC1)OCCO2
+,,,,,0.0,,,,,,,,,,,,CID1442430,CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
+,,,,,0.0,,0.0,,,,,,,,,,CID991372,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O
+,,,,,,,,,,,0.0,,,,,,CID3316589,CCOC(=O)CCNC(C(=O)OCC)c1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID2499898,Clc1cccc(CNc2nnnn2-c2ccccc2)c1
+,,,,,,0.0,,,,,,,,,,0.0,CID2609902,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
+,,,,,,,0.0,,,,,0.0,0.0,,,,CID2959235,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCCO1
+,,,,,,,,,,,,,0.0,,,,CID2114858,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
+0.0,,,,0.0,,0.0,,0.0,,,0.0,,,,,0.0,CID2962345,O=C1NC(Nc2ccccn2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1
+,,,,0.0,,,,0.0,,,,,0.0,,,,CID660518,CCOC(=O)CNS(=O)(=O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1C
+,,,,,0.0,,,,,,,,,,,,CID5349592,Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCCn3ccnc3)nc12
+,,,,,,0.0,,,,,,,,,,0.0,CID2530291,Cc1cccc(NC(=O)CNc2cc(C)ccc2C)c1
+,0.0,,,0.0,,,,,,,,,,,,,CID666791,Cc1ccnc(SCCn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
+,,,,,,,,,,,0.0,,0.0,,,,CID2310701,N#Cc1c(=O)c2nc(NCc3ccccc3)ncc2n2ccccc12
+,,,,,,,,0.0,,,,,,,,,CID5046601,CCC(C)NC(=O)c1cc2cc3ccc(OC)cc3nc2s1
+,,,,0.0,,,,0.0,,,,,,,,,CID2968297,C=CCSc1nnc(NC(=O)CSc2ccccn2)s1
+,,,,,,,,,,,,,,0.0,,,CID6418533,Cc1nnc(SCc2ccccc2)nc1/C=C/NOCc1ccc(Cl)cc1Cl
+,,,,,,,,,,,0.0,,,,,,CID1014639,O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)cc1
+,,,,0.0,,,,0.0,,,,,,,,,CID649031,CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21
+,0.0,,,,0.0,,,,,,,,,,,,CID659206,O=C1CCCN1CCCn1cnc2c([nH]c3ccc(F)cc32)c1=O
+,,,,,,,,,,,,,0.0,,,,CID580286,O=C(CCNc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
+,,,,0.0,,,,,,,0.0,,0.0,,0.0,0.0,CID3240666,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1
+,,,,,,,,0.0,0.0,,,,,,,,CID3227613,CCOc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2ccc(C)cc2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2767991,O=S1(=O)CCN(Cc2ccc(F)cc2)CC1
+0.0,,,,,,,,,,,,,,,,0.0,CID2216133,CC1(C)NC(=O)N(CCCOc2ccc(Br)cc2Cl)C1=O
+,,,0.0,0.0,,,,,,,,,,,,,CID4054025,Cc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1
+0.0,0.0,,,0.0,,0.0,,0.0,0.0,,,,,,,0.0,CID1305251,COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccnc1
+,,,,,,,,,,,,,,,,0.0,CID3245622,Cc1ccc(C)c(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1
+,,,,,,,,,,,,,,0.0,,,CID683283,O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccn1
+,,,,,,0.0,,,,0.0,,,,,,,CID660744,Oc1[nH]c2ccccc2c1OCc1ccncc1
+,,,,,,,,,,,,,,0.0,,,CID1361234,C=C(C)c1cccc(C(C)(C)NC(=O)N(Cc2ccccc2)Cc2ccco2)c1
+,,,,,,,,,,,0.0,,,,,,CID6619226,Cc1ccc(NC(=O)c2noc3c2CCc2ccccc2-3)cc1
+,,0.0,,,,,,0.0,,,,,,0.0,,,CID2926916,O=S(=O)(c1ccc2c(c1)oc1ccccc12)N1CCOCC1
+,,,,,0.0,,,,,,,,,,,,CID1730291,Cc1cccc(C(=O)Oc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1
+,,,,,,,,,,0.0,0.0,,,,,,CID1156390,Cn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1
+,,,,,0.0,,,,,,,,,,,,CID1135872,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
+,0.0,,,,,,,,,,,0.0,,,0.0,0.0,CID727946,Clc1ccc(-c2noc(CN3CCCC3)n2)cc1
+0.0,,,,0.0,,0.0,,,,,,,,,,0.0,CID1152575,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
+,,,,,,,,0.0,,,,,0.0,,,,CID973513,CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
+,0.0,,0.0,,,,0.0,,,0.0,,,,,,,CID649675,Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2Cc1ccccc1
+,,,,,,,,,0.0,,,,,,,,CID2872147,Cc1ccc(C2=[N+]([O-])C3(CCCCC3=O)N(O)C2(C)C)cc1
+0.0,,0.0,,0.0,,,0.0,,,,,0.0,,,,0.0,CID664555,Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C
+,0.0,,0.0,,,,0.0,0.0,,,,,,,,,CID705046,Cc1[nH]c(N2CCOCC2)nc(=O)c1CCC(C)C
+,,,,,,,,,,,,,0.0,,,,CID1287647,NC(=O)C1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1
+,,,,,,,,0.0,,,,,,,,,CID3736129,O=C(NC(C(=O)N/N=C/c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
+,,,,,,,0.0,,,,,0.0,,,0.0,,CID2905306,COCC(C)NC(=O)c1ccccc1OC(C)=O
+,,,,,0.0,,,,,,0.0,,,,,,CID9551195,Cc1ccc2cc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)sc3nc2c1
+0.0,0.0,,,0.0,0.0,,0.0,,,0.0,,,0.0,,,,CID2372872,c1cnc2c(SCc3ccc(-c4nnco4)cc3)cccc2c1
+,,,,,,,,,,,,,0.0,0.0,,,CID2354514,COc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1
+,,,,,0.0,,,,,,,,,,,,CID1422430,O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
+,,,,,,,,,,,,,,,,0.0,CID2230304,CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nnc1-c1cccs1
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+,,,,,,,,,,,,,0.0,,,,CID2435802,CC(C)(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
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+,0.0,,,,,,,,,0.0,,,,,0.0,,CID2915896,CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1
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+,,,,,,,,,,,,,0.0,,,,CID2169666,C=CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
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+,0.0,,,,,,,,,,,,,,,0.0,CID650934,CC(C)(C)NC(=O)C(c1ccc(OCC(N)=O)cc1)N(C(=O)c1cccnc1)C1CC1
+,,,,,,,,,,,,,0.0,,,,CID1315140,COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1
+,,,,,,,,,,,,,,0.0,,,CID1013432,O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1
+,,,,,,,,,,,,,0.0,0.0,,,CID2446169,Cc1noc(C)c1COc1ccc(CC(=O)NCCc2ccccc2)cc1
+0.0,,,,,,,,,,0.0,,,,,,,CID2160417,COc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CS(=O)C3)cc1
+,,,,,,,,,,,,,,,,0.0,CID710705,Brc1ccc2ncnc(NCc3ccco3)c2c1
+0.0,,,,,,0.0,,0.0,,,,,,,0.0,,CID2971520,Cc1nn(CCCNC(=O)C2CCCO2)cc1Br
+0.0,,,,,,0.0,,,,0.0,,,,,,0.0,CID663628,Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Br)c1)N(Cc1ccco1)C3=O
+,,,,,0.0,,,,,0.0,,,,,,,CID658274,Cc1cc(CC(=O)O)c(C)cc1CC(=O)O
+,,,,,,,0.0,,,,,,,,,,CID655436,CCc1ccc(NC(=O)CS(=O)CC(=O)NC(C)CCc2ccco2)cc1
+,,,,,,,,,,,,,,0.0,,,CID1502163,O=C(CCN1C(=O)c2ccncc2C1=O)Nc1cc(F)ccc1F
+,,0.0,0.0,,,0.0,0.0,,,0.0,,0.0,,0.0,,,CID652032,CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
+,,,,,,0.0,,,,,,,0.0,,,,CID345568,COC(=O)c1cc2ccccc2c(=O)s1
+0.0,,0.0,,0.0,,,,,,,,0.0,,,0.0,0.0,CID2127619,COc1ccc2nc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1
+0.0,,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,,,,CID2174070,COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1
+,,,,,,,,,,,0.0,,,,,,CID3794420,Cc1ccc(C(=O)O/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
+,,,,,,,,,,,,,0.0,,,,CID3948911,COc1cc(OC)c(C(=O)OC(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
+,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,,0.0,CID967705,CS(=O)(=O)Nc1ccc(C(=O)NC2CCCC2)cc1
+,,,,,0.0,,,,,,,,,,,,CID1472568,Cc1nc2ccccn2c1C(=O)CSc1ccccc1Cl
+,,,,,0.0,,,0.0,0.0,,,,,,,,CID803407,CN(C)c1ccc(C(=O)OCc2ccccc2)cc1
+,,,0.0,,,0.0,,0.0,0.0,,,,0.0,,,,CID833493,COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2
+,,,,,,,,,0.0,,,,,0.0,,,CID1096489,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1
+,0.0,0.0,,,,,,,,,,,,,,0.0,CID4086003,COC(=O)C(C)Sc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1
+,,,,,,,,,0.0,,,,,,,,CID657648,COC(=O)CN1C2(C#N)CCCCC2CC2CCCCC21C#N
+,,,,,,0.0,0.0,,,,,,,,,,CID2834771,Cc1oc2c(c(=O)c1C)C(=O)CC(c1ccccc1)C2
+,0.0,0.0,,,0.0,,,,,,0.0,,,,,,CID659327,CCN(CC)CCNC(=O)CCc1nn(C)c(=O)c2ccccc12
+0.0,0.0,,,0.0,0.0,,,,0.0,0.0,,0.0,0.0,0.0,,,CID914556,N#CCc1nc(CSc2nc3ccccc3o2)cs1
+,,,,,,,,,,,,,,0.0,,,CID934900,COC(=O)c1ccccc1NC(=O)CSc1nc2ncccc2[nH]1
+,,,,,,,,,,,,,,0.0,,,CID1485161,CC(=O)c1cnc(Nc2ccc(C)cc2)s1
+,,,,,,,0.0,,,,,,,,,,CID664903,COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC
+,,,,,,,,0.0,,,0.0,,,,,,CID1117106,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CC3(C)OCCO3)c2C)cc1
+,,,,,,,,,,,,,0.0,,,,CID16190854,Cc1ccccc1N1CCN(Cc2nc(Cc3ccccc3)no2)CC1
+,,,,,,,,,,,,,,0.0,,,CID2308064,CN(C)C(=O)COc1ccc(Oc2ccccc2)cc1
+,,,,,,,,,,,,,0.0,,,,CID5737071,CC(CCc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1
+,,,,,,,,,,,,,,0.0,,,CID3227071,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc(OC)c1
+,0.0,0.0,,,,,,,,,,,,,,,CID3237390,O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
+0.0,,,0.0,,,,,,,,,,,,,0.0,CID5309052,CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
+,,,,,,,,,,,,,,0.0,,,CID12005339,CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
+,,,,,,,,,,,,,0.0,,,,CID1431151,CC(=O)N(C1=NCCCS1)c1ccccc1Cl
+,,,,,0.0,0.0,,,,,,,,,,,CID760482,COc1cc(OC)c(OC)cc1/C=N/n1c(C)nnc1C
+,,,,,,,,,,,,,,,0.0,,CID5424039,CC1=CS/C(=C(/C#N)N=O)N1
+,,,,,,0.0,,,0.0,,,,,,,,CID665237,CCOc1ccc(NCC2CCOC(C)(C)C2)cc1
+,,0.0,0.0,,0.0,0.0,,,,,,0.0,,,,0.0,CID2999427,O=C(COC(=O)c1ccccn1)Nc1ccccc1Cl
+0.0,,,0.0,,,,,,,,,,,,,,CID3239292,CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(C)o2)cc1
+,,0.0,0.0,,,,,,,,,,,,,,CID5310268,O=C(Cc1cccs1)NCc1cn2ccccc2n1
+,,,,,0.0,,,,,,,,,,,,CID5309665,CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
+,,0.0,,,0.0,0.0,,0.0,0.0,,,,,,,,CID2423150,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(C3CC3)n2N)nc1C
+,,,,,,,,,,,,,,0.0,,,CID794164,CC(=O)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
+,0.0,,,,0.0,,,,,,,,,,0.0,,CID3243294,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCN3CCCCCC3)cc2s1
+,,,,,,,0.0,,,,,0.0,,,,,CID1294862,O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3o1)N2
+0.0,,,,,,0.0,,,,,,,,,,,CID3236950,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1
+,,,,,,,,,,,,,0.0,,,,CID85565,COc1cc(OC)c(NC(=O)CC(C)=O)cc1Cl
+,,0.0,0.0,,,,0.0,0.0,,,,0.0,,,0.0,,CID645281,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1
+,,,,,,0.0,0.0,,,0.0,,,,,,,CID5635472,N#CC(C(=O)COC(=O)c1ccc2c(c1)OCCO2)=C1Nc2ccccc2N1
+,,,0.0,,,,,,0.0,,,,,,0.0,,CID2632604,O=C(COC(=O)C1=COCCO1)NCCCc1ccccc1
+,,,,,,,,0.0,,0.0,,,,,,,CID1034658,COc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)c(=O)cc23)cc1
+,,,,,0.0,,,,,,,,,,,,CID1356092,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc(Oc2ccccc2)c1
+,,,,,,,,,,,,,,0.0,,,CID2063317,Cc1ccc(Cn2cc(C=O)c(-c3ccc(C)cc3)n2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2726179,N#Cc1c(-n2ccnc2)cccc1-n1ccnc1
+,,,,,,,,0.0,,0.0,0.0,,,,,,CID824431,c1cc2nnnn2nc1N1CCCCCC1
+,,,,,,,0.0,,,,0.0,,,,,,CID2998371,Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2220688,Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3cc(Br)ccc3n2)o1
+,,,0.0,,,0.0,,,0.0,0.0,,,,,,,CID972298,Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
+0.0,,0.0,,0.0,0.0,,,0.0,0.0,,0.0,,,,,0.0,CID663963,COc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCCC3)cc2c1
+,,,,,0.0,,,,,,,,,,,,CID2078703,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
+,,,,,,,,,,,,,0.0,,,,CID852887,CCOc1cc(Cl)c(NC(=O)CC)cc1OCC
+,,,,,,,,0.0,,,0.0,,,,,,CID651894,O=C(Nc1nnc(-c2ccco2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
+,,0.0,,0.0,,0.0,,,0.0,,,,,,0.0,0.0,CID2153078,COC(=O)c1ccc(CSc2nc3n(-c4ccc(C)cc4)[nH]cc-3c(=O)n2)o1
+,,,,,,,,,,,,0.0,,,,0.0,CID800932,O=C(Cc1c(F)cccc1Cl)c1ccc(O)cc1O
+,,,,,,,,,,,,,0.0,,,,CID850243,Cc1nc(Cl)sc1C(=O)Nc1ccccc1
+,,,,,,,,,,,,,0.0,0.0,,,CID2967781,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1C
+,,,,,,,,,,,,,0.0,,,,CID3115024,Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
+,,0.0,0.0,,0.0,0.0,,0.0,,,,,0.0,0.0,,0.0,CID2442232,COc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1
+,,0.0,,,,,,0.0,,0.0,,,,,,,CID5309630,Cc1cccc(N(C)c2cc(C)nc3nc(C)nn23)c1
+0.0,,,0.0,0.0,,0.0,,0.0,0.0,0.0,,,,,0.0,,CID2140504,N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2
+,,,,,,,,,,,,,,0.0,,,CID3177932,COCCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
+,,,,,,,,,,,,,,0.0,,,CID1227638,CNC(=S)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
+,,,0.0,,,,0.0,,,,,,,,,,CID2898054,O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccccc1
+,,,,,,0.0,,0.0,,,,0.0,,0.0,,,CID706106,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccco1
+,,,,,,,,,,,,,0.0,,,,CID886159,COc1cccc(NC(=S)NN2CCN(C)CC2)c1
+0.0,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,,,CID1246520,O=C(c1cccs1)N1CCN(CCc2ccccc2)CC1
+,,,,,,0.0,,,,,,,,,,,CID2229560,N#CCSCC(=O)Nc1ccc(F)cc1
+,,,,,,,,0.0,,,0.0,,,,,,CID2834739,CCC/C(NCc1ccccc1)=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O
+,,,,0.0,,,,,,,,,,,,,CID2960346,CCOC(=O)c1c(C2COc3ccccc3O2)csc1N
+,,,,,,,,,,,0.0,,,,,,CID4097276,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(C)o1
+,,,,,,,,,,,,,,0.0,,,CID4884154,Cc1ccc(NC(=O)CSC(C)C(=O)NCCc2ccccn2)cc1
+0.0,,0.0,,,,,,,,,,,,,,,CID5389983,CCOC(=O)C1=C(c2ccccc2)N=C2N=CNN2C1c1cc(OC)cc(OC)c1OC
+,,,,,,,,0.0,,,0.0,,,,,,CID3214225,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1CC
+,,0.0,0.0,,,0.0,,0.0,0.0,,,0.0,,,0.0,,CID877291,Cc1ccc(C(=O)CCNc2ccccc2)o1
+,,,,,,,,,,0.0,,,,0.0,0.0,,CID5309097,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)ccc21
+,,,,,0.0,,,,,,,,,,,,CID5102677,COc1ccc(N2C(=O)CC(Nc3ccc(C)cc3)C2=O)cc1
+,,,,,,,,,,,,,0.0,,,,CID924827,Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c1
+,0.0,0.0,,,0.0,,,,,0.0,0.0,0.0,,,,,CID664373,C=CCNc1ncnc2c1[nH]c1ccccc12
+,,,,,,,,,,,0.0,,,,,,CID926200,Fc1cnc(N2CCc3ccccc32)nc1N1CCc2ccccc21
+,0.0,,,,,,,0.0,0.0,,,,,,,,CID3242229,COc1ccc(N2CCN(CCNC(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1
+,,0.0,,,,,,,,,,,0.0,0.0,,,CID661161,COC(=O)CNc1nc(-c2ccncc2)nc2ccccc12
+,,,,,0.0,,,,,,,,,,,,CID1734984,CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1
+,,,,,,,,,,,0.0,,0.0,,,,CID2841020,Nc1ncn(C23CC4CC(CC(C4)C2)C3)n1
+,,,0.0,0.0,,,,,,,,0.0,,,,,CID649408,Cc1cnc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cn1
+,,,,,,,,,,,,,0.0,,,,CID1867778,Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O
+0.0,0.0,0.0,,0.0,,,,,,0.0,,,,,0.0,,CID2079854,Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1
+,0.0,,0.0,,,,,,,,,,0.0,,0.0,0.0,CID299857,COC(=O)C1=CNC=C(C(=O)OC)C1c1ccccc1Cl
+0.0,,0.0,,0.0,0.0,,,,,0.0,,,,0.0,,0.0,CID2090455,Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1
+,,,,,,,,0.0,,,,,,,,,CID673744,On1c2c(c3c4nonc4ccc31)CCCC2
+,,,0.0,,,,,,,0.0,,0.0,,,0.0,,CID721948,N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
+,,,,,,,,,,,0.0,,,,,,CID714044,N#Cc1nc(COc2ccccc2F)oc1N1CCCCCC1
+,,,,,0.0,,,,,,0.0,,,,0.0,,CID4125742,CCCn1c2ccccc2c2cc(C(=O)O)ccc21
+,0.0,0.0,,,0.0,,,0.0,,,0.0,,,,0.0,0.0,CID644936,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1
+,,,,,,,,,,,0.0,,,,,,CID693012,Cc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1
+,,,,,,,,,,,,,,0.0,,,CID3194767,COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1
+,,,,,0.0,,,,,,,,,,,,CID2203999,CN1C(=O)/C(=C/c2ccccc2F)SC1=S
+,,,,,,,,,,,,,0.0,,,,CID951250,CCOC(=O)c1sc2nc(CC(C)C)c3c(c2c1N)CCC3
+,,,,,,,,,,,0.0,,,,,,CID2234100,Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccc(Br)cc1
+,,,,,,,,,,,,,0.0,,,,CID982898,C=CCn1c(SCC(=O)c2cccs2)nc2sc(C)c(C)c2c1=O
+,0.0,,0.0,,0.0,,,,0.0,,,,,,0.0,0.0,CID2092344,Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2C)no1
+,,,,,0.0,,,,,,,,,,,,CID3190940,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)o1
+,,,,,,,,,,,,,,0.0,,,CID1537069,O=C(O)c1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1
+,0.0,,,,,,,,,,,0.0,,,0.0,,CID57469,CC(C)Cn1cnc2c(N)nc3ccccc3c21
+0.0,,,0.0,,,0.0,,,0.0,,0.0,,,,0.0,,CID1247253,Cc1noc(C)c1C(=O)Nc1sc(C)c(C)c1C#N
+,,,,,0.0,,,,,,,,,,,,CID2891568,CC(C)(C)OC(=O)COc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
+0.0,,0.0,0.0,,,,,,,,,0.0,,,,,CID3238133,CCOC(=O)N1CCC(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)CC1
+,0.0,,,,,,0.0,0.0,,,,,,,,,CID868282,COc1ccc(CCNC(=O)c2cnccn2)cc1
+,,,,,,,,,,,,,0.0,,,,CID2932483,CC(Oc1ccccc1)C(=O)Nc1nnc(C2CCCCC2)s1
+,,,,,,,0.0,,,,,0.0,,,,,CID5389506,COc1ccc(N2C(=O)NC(=O)/C(=C\NC3CC3)C2=O)cc1
+,,,,,,0.0,,,,,,,,,,,CID666960,Cc1nc(Cl)sc1C(=O)O
+,,,,,,,,,,,,,,0.0,,,CID3749028,CCCCC(O)(CCCC)C(=O)NN(C(=O)OCC)c1ccccc1
+,,,,,,,,,,,0.0,0.0,,,,,CID655850,COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OC(C)=O
+,,,,,,,0.0,,,,,,,,,,CID5310333,CCN1CCN(CC(=O)Nc2ccccc2)C(=O)C1=O
+0.0,0.0,,0.0,,0.0,,,,,,0.0,,,,,0.0,CID726503,Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12
+,,0.0,,,0.0,,,0.0,,,0.0,,,,,,CID3239469,O=C(O)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3
+,,,,,,,,,,,,,,,0.0,,CID5309499,COc1cccc(CNC(=O)Cn2cc3c(n2)CCCC3)c1
+,0.0,,,0.0,0.0,0.0,,,,0.0,,0.0,,0.0,,0.0,CID791458,O=c1c2ccccc2[nH]c(=S)n1C1CCCCC1
+,,,,,,,,,,,,,0.0,,,,CID2464795,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC
+,,0.0,,,,,0.0,,,,,,,,,,CID629012,Cc1cc(=O)oc2c1ccc1oc(/C(=N/O)c3ccccc3)c(C)c12
+,,,,,0.0,0.0,,,,,0.0,,,,,0.0,CID333984,Cc1cc(=O)[nH]c2c(C)c(N)ccc12
+,,,,,,,,,,,0.0,,,,,,CID1214599,Brc1ccc(-c2nnc(-c3cccnc3)c3conc23)cc1
+,,,,,,0.0,0.0,,,0.0,,,,,,,CID3242338,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1
+,0.0,,,,,,,,,0.0,,,,,,,CID808384,Cc1cccc(NC(=O)Nc2cccc(F)c2)n1
+,,,,,,,,,,,,,,0.0,,,CID803498,CCSc1nnc(NC(=O)c2ccccc2C)s1
+,,,,,,,,,,,,0.0,,,,0.0,CID807803,O=C(CSCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
+0.0,0.0,,0.0,,,0.0,,,0.0,,,,,,0.0,,CID894591,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1
+,,,0.0,,,0.0,,,,,0.0,,,,0.0,,CID645279,CCc1cccc2c(=O)c(C(=O)NCCN3CCOCC3)c[nH]c12
+,,0.0,,,,,,,0.0,,,0.0,,,,,CID2998331,CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C)sc2c1CCC2
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+,0.0,,0.0,0.0,,,0.0,0.0,0.0,,,,,,,,CID3241432,O=C(NCc1ccco1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
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+,0.0,,0.0,,,,,,,,,,,,,,CID657945,CCOC(=O)CSc1nc(NC#N)nc(N(CC)CC)n1
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+,0.0,0.0,,,0.0,,0.0,,,,,,,,,,CID794487,COc1ccc(NC(C)=O)c2nc(C)c(C)nc12
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+,0.0,,0.0,0.0,,0.0,,,,,0.0,,,,,0.0,CID874726,CCOC(=O)c1c(-c2ccncc2)csc1N
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+,,0.0,,,,,,,,,,,,0.0,,,CID3245533,Cc1nc2nc(C)c(CCC(=O)N3CCC4(CC3)OCCO4)c(C)n2n1
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+,0.0,,0.0,,,,0.0,,,,,,,,,,CID5308252,COc1ccccc1N1CCN(C(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)CC1
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+,0.0,0.0,,,,,,,,,,,,,,0.0,CID3243907,O=C(NCCCn1ccnc1)c1cc(-c2ccc3c(c2)OCO3)on1
+,0.0,,,,,,,,,0.0,,0.0,,,0.0,,CID1288687,C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3
+,,,,,,,,,0.0,,,,,,,,CID2904424,COCC(C)NC(=O)c1ccc(Cl)c(Cl)c1
+,,,,0.0,,,,,,,,,,,,,CID2979526,COC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C
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+,,,,,,,,,,,0.0,,,,,,CID3159641,CCC1CCc2[nH]nc(C(=O)O)c2C1
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+,,,,,,,,,,,,,,0.0,,,CID4126857,CSc1nc2ccc3nc(NC(=O)C4COc5ccccc5O4)sc3c2s1
+,,,,,,0.0,,,,0.0,,0.0,,,,,CID5389184,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1
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+,,0.0,,,,,,,,,,,,,0.0,,CID3239056,COc1ccc2nc(N3CCCC(C(=O)NCCCN4CCN(C)CC4)C3)sc2c1
+,,0.0,,,,,,,,,,,,,,,CID780661,CCOC(=O)c1cnn(-c2ncnc3sc(CC)cc23)c1N
+,,,,,,,,,,,,,,0.0,,,CID1473587,COC(Cc1nnc(SC)n1-c1ccc(Cl)cc1)OC
+,0.0,0.0,,,,,0.0,,,0.0,,0.0,,,,,CID2946417,CC12CCC(C(=O)N3CCc4ccccc43)(CC1=O)C2(C)C
+,,0.0,,,,,,,,,,,,,0.0,,CID3242782,CCn1cc(C(=O)NCc2ccco2)c2cc(OC)c(OC)cc2c1=O
+,,,,,,,,,,,,,0.0,,,,CID2565369,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1C
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+,,,,,,,,0.0,,,0.0,,,,,0.0,CID251293,CC(C)CCOc1ccc(C(=O)O)cc1
+,,,,,,,,,,,1.0,,,,,,CID2237563,C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1
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+,0.0,,,0.0,,,,,,,,,,,0.0,,CID3245867,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1
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+,,,,,,0.0,,,,,,,,,,,CID1089297,Cc1ccc(C)n1-c1ccc(C(=O)N2CCOCC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2134888,COc1ccc(C=O)cc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21
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+,,,,,,,,,,,,,0.0,,,,CID870942,Cc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
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+,0.0,,,0.0,,0.0,,0.0,,0.0,,,,,,,CID660876,c1ccc(CSc2nnc(SCc3ccccn3)s2)nc1
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+,0.0,,,,,,,,,,,,,,,0.0,CID3240831,Cc1cccc(-n2nnc(C(=O)NCc3ccccn3)c2N)c1
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+,,,,,,,,,0.0,,,,,,,,CID2396214,Cc1cccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C
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+,,,,,,,,,,,,,0.0,,,,CID2530044,CCCc1cc(=O)nc(SCc2cc(=O)oc3c(C)c(C)ccc23)[nH]1
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+,0.0,,,0.0,,,,,,0.0,,,,,,,CID2531739,Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1ncn[nH]1
+,,,,,0.0,,,,,,,,,,,,CID1025740,CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1NC(=O)C1CCC1
+,0.0,0.0,,,,,,,,,,,,,,,CID5307147,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3=O)CC1
+0.0,,0.0,,,,0.0,,,,,,,,0.0,0.0,,CID867616,CCCn1c(NC(=O)c2ccco2)nc2ccccc21
+0.0,,0.0,,,,,,,,,,,,,,0.0,CID2998575,Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(-c2ccccn2)n1
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+,,,,,,,,,,,,,0.0,,,,CID1307002,O=C(Nc1ccccc1Br)c1ccccc1-c1ccccc1
+,0.0,,,0.0,,,,,,,,,,,,,CID3243051,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1
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+,,,0.0,,,0.0,,,,,,,,,,,CID751864,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
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+,,,,,,,,0.0,,0.0,,,,,,0.0,CID648807,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1
+0.0,0.0,,0.0,,,0.0,0.0,0.0,,,0.0,,,,,,CID645180,O=C(Nc1ccc2nc[nH]c2c1)c1ccco1
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+,,,,,,,,,,,,,,0.0,,,CID6356746,Cc1cccc(N2C(=O)/C(=C/Nc3ccc(O)cc3)c3ccccc3C2=O)n1
+,0.0,,,,,,,,,,,,,,,,CID5308794,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
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+,0.0,,,,,,0.0,,,,,,,,0.0,,CID3561054,CCc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2
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+,,,,,,,0.0,,,,,,,,0.0,,CID4324387,CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1
+,0.0,0.0,,,,,,,,,,,,,,,CID5771346,COc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)N=C3N=NNN32)c(OC)c1OC
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+,0.0,,,0.0,,,,,,,,,,,0.0,,CID2243317,N#CCSc1nc(-c2ccccc2)cs1
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+,0.0,,,,,,,,,0.0,,0.0,,,,0.0,CID2193152,N#CCCSCc1ccc(C(=O)O)o1
+,,,,0.0,,,,,,,,0.0,,,0.0,,CID653144,CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)CC1
+,,,,,,,,,0.0,,,,0.0,,,,CID2841274,COC(=O)C(C)N(C(=O)c1ccc(Cl)cc1)c1c(C)cccc1C
+,,,,,,,,,,,,,0.0,,,,CID3090383,O=C(NCc1ccccc1)NC(O)C(Cl)(Cl)Cl
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+,,,,0.0,,0.0,,,,,,0.0,,,,0.0,CID2998707,O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1F
+,,0.0,,,,0.0,,,,,,,0.0,,,,CID657919,Cc1c(C(=O)O)c(=S)sn1CCOc1ccccc1
+,0.0,0.0,0.0,,,,,,,,,,,,,,CID3243741,CCOC(=O)C(Cc1ccccc1)NC(=O)Cn1nnc(-c2ccccc2)n1
+,,,,0.0,,,,0.0,,,,0.0,0.0,,0.0,,CID974602,CCc1ccc(CC)c(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)c1
+,0.0,0.0,,,,,0.0,0.0,,0.0,,0.0,0.0,,,,CID2199936,c1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1
+0.0,,0.0,,,,,,,0.0,,,,0.0,0.0,,,CID3238809,COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1Cl
+,,,,,,,,,,,,,0.0,,,,CID801738,CC(C)Oc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
+,,,,,,,,,,,,,,0.0,,,CID580712,O=C(O)c1ccc(COc2ccccc2[N+](=O)[O-])o1
+,,0.0,0.0,,,,,,0.0,,,,,0.0,,0.0,CID3239481,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID2848402,CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID2145771,CC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
+,,0.0,0.0,,0.0,0.0,,,,0.0,,,,,0.0,,CID659398,CC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O)N1CCCC1
+,,0.0,,,,,,0.0,,,,,,,0.0,,CID3243536,COc1ccc(S(=O)(=O)CCC(=O)N2c3ccccc3CC2C)cc1
+,,,,,,,,,,,,0.0,,,,,CID5308565,Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(C(C)C)cc1
+,,,,,0.0,,,,,,,,,,,,CID9550199,O=C1NC2(CCCC2)N=C1c1ccc(F)cc1
+,,,,,,,,0.0,,0.0,,,,,,,CID841008,COc1cccc(C(=O)NCCC2=CCCCC2)c1
+,,,,,,0.0,,0.0,0.0,0.0,,,,,,,CID661118,COC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
+,,,,,,,0.0,,,0.0,,,,,0.0,0.0,CID648893,Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc2-3)cc1
+,0.0,,,,,0.0,,,,,,0.0,,0.0,,,CID2321979,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CC#N)c2C)c1
+,,,,,0.0,,,,0.0,,,,,,,,CID2480602,Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CC1
+,,,,,0.0,,,,,,,,,,,,CID4537252,COC(=O)C(C)NC(=O)C(c1ccccc1)c1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID2768221,CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
+,0.0,,0.0,,,0.0,0.0,,,,,,,,,,CID647957,Cc1cc(N2CCN(C)CC2)nc(N2CCOCC2)n1
+,,,,,,,,0.0,,,0.0,,,,,,CID717857,COc1ccccc1-c1nc(-c2ccc(Br)o2)no1
+,,,,,,,,,,,,,,0.0,,,CID1014801,Cc1cc(C)c(NC(=O)CSc2nncn2-c2cccnc2)c(C)c1
+,,,,,,0.0,0.0,,,,,0.0,,,,,CID650319,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C)C)c1OC
+,,,,,,,,,,,,,0.0,,,,CID16187670,COc1ccc(N2CCN(C(=O)CNC(=O)c3cn(-c4ccccc4OC)c(=O)c4ccccc34)CC2)cc1
+,,0.0,,,,0.0,,0.0,,,,,,,,0.0,CID2206049,CCc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1
+,,,,,,,0.0,0.0,,,,0.0,,,,,CID2946039,O=C(N1CCCCC1)N1CCCN(C(=O)N2CCCCC2)CC1
+,0.0,,,,,,,,,,,,,0.0,,,CID3237656,O=c1c2cc3ccccc3n2cnn1Cc1ccccc1F
+,,,,,,,,,0.0,,0.0,,0.0,,,,CID891338,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1
+,,,,,,,,,0.0,,0.0,,,,,,CID3204404,CCC(C)(C)n1nnnc1C(C(C)C)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O
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+,0.0,,,0.0,,,,,,,,,,,0.0,0.0,CID3243069,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1
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+,0.0,,0.0,,,,,,,,,,,,0.0,,CID1094276,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1
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+,0.0,0.0,,,,,,,,,,,,,,,CID649082,O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)NC1CCCCC1
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+,,0.0,,,,,,0.0,0.0,,,,0.0,,,0.0,CID747934,Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(Cl)c1O
+,0.0,,,,,,,,0.0,,0.0,0.0,,,,,CID654333,CC(C)n1nnnc1SCC(=O)NCc1ccco1
+0.0,,0.0,,0.0,,0.0,,,,,,,0.0,,,,CID828741,CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC
+0.0,,,,0.0,,,,,0.0,0.0,,,,,,,CID645871,Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1
+,,,,,,0.0,,0.0,0.0,,,0.0,,,,0.0,CID750789,CN(C(=O)c1cccs1)c1ccccc1C(=O)O
+,0.0,0.0,0.0,,,,,,,,,0.0,,,,,CID198996,COc1cccc(N2CCN(c3ncccn3)CC2)c1
+,0.0,0.0,0.0,0.0,,,,,,0.0,,0.0,,0.0,0.0,,CID974199,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1
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+,,,,,,,,,,,,,0.0,,,,CID4326782,CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1
+,,,,,,,,,,,,,0.0,,,,CID764271,Brc1ccc(-c2cn3c(n2)SCC3)cc1
+,,,,,,,,,0.0,,,,,,,,CID3239691,Cc1ccc(CNC(=O)Cn2ccc3ccccc3c2=O)o1
+,,,,,0.0,,,0.0,,0.0,,,0.0,0.0,,,CID1906108,Cc1nnc(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)s1
+,,,,,,,0.0,,,,,,,,,,CID869542,COc1ccc(C(N)=O)cc1NC(=O)c1cccc(F)c1
+,,,,,0.0,,,,,,,0.0,,,,0.0,CID654772,CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(C)=O)cc2c1
+,,,,,,,,,,,,0.0,0.0,,0.0,0.0,CID1226363,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccn2)CC1
+,,,0.0,,0.0,,,,0.0,,,,0.0,,0.0,,CID664135,Cc1cc(C)n(-c2ccc(C(=O)NC(C)C)cc2)n1
+,,,,,0.0,,,,0.0,0.0,,,,0.0,,,CID2683354,COc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCOCC1
+,,,,,,,,,,0.0,,,,,,,CID2085903,CC(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
+,,,,,,,,,,,0.0,0.0,,,,,CID667349,COc1cccc(CNn2cnnc2)c1OCc1ccccc1F
+,,,,,,,,,,,,,0.0,,,,CID2491306,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccncc1
+,,,,,,,,,,,,,0.0,0.0,,,CID696833,C=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O
+,,,,,0.0,,,,,,,,,,,,CID1224027,COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc(C)cc2)cc1
+,0.0,,,,,,,,,,,,,,,,CID4079808,Cc1cccc(-n2ncc3c(N(C)Cc4ccccc4)ncnc32)c1
+,0.0,,,,,,,,,,,,,,,,CID655611,c1cc(C(c2nnnn2C2CCCC2)N2CCOCC2)ccn1
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+,,,,,,,,,0.0,,,,,,,,CID4440906,CC(=O)Nc1ccccc1-c1nn[nH]n1
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+0.0,,0.0,0.0,0.0,0.0,0.0,,,,,0.0,,,,,0.0,CID3237964,CCn1c(=O)cc(SCC(=O)NCc2ccco2)c2ccccc21
+,,,0.0,,,,,,,,,,,,,,CID3413533,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)CC(C)C)cc12
+0.0,,,,,,,,,,,,,,,,,CID1114256,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Br)o1
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+,,,,,0.0,,,,,,,,,,,,CID5343951,CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C)cc2)cc1
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+,,,,,,,,,,0.0,,0.0,,,0.0,,CID5307526,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccnc2)C1
+,0.0,,,,,,,0.0,0.0,0.0,0.0,,,,,,CID647561,CC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1
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+,0.0,0.0,0.0,,,,,,,,,,,,,0.0,CID646508,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
+0.0,,,,,,,,0.0,0.0,,,,,,0.0,0.0,CID3240918,CN(c1ccc(Cl)cc1)c1cc(=O)n(C)c2ccccc12
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+,,,,,,,,,,,0.0,,,,,,CID794479,Cc1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)C2)cc1
+,,,,,,,,0.0,,,,,,,,,CID1132927,Cn1c(-c2ccccc2)cnc1N
+,,,,,0.0,,,,,,,,,,,,CID3545033,Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)no2)cc1
+,,,,,,0.0,,,,,,,,,,,CID5390035,O=C1C2C(Cc3ccc(O)cc3)NC3(C(=O)Nc4ccccc43)C2C(=O)N1c1ccc(F)cc1
+,0.0,0.0,0.0,0.0,,0.0,,,,,0.0,,,,,,CID651138,Cc1ccoc1C(=O)NCCCNC(=O)c1occc1C
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+,,,,,,,,,0.0,,0.0,,,,,,CID1070318,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1
+,,,0.0,,,,,0.0,,,,,,,0.0,,CID2970330,Cc1ccc2c(c1)CCCN2C(=O)C1CCCO1
+,,,0.0,,,,0.0,,,,,,,,,,CID3245575,COc1ccc2nc3oc(C(=O)N4CCN(c5ccccc5F)CC4)cc3cc2c1
+,,,,0.0,,,,,,,,,,,,,CID648103,CC(C)OC(=O)Cn1c(=O)sc2ccccc21
+0.0,,,,,,,,,,,,0.0,,,,,CID656013,O=C(NCc1ccccn1)c1c(Cl)cccc1Cl
+,,,,,,,,,,0.0,,,0.0,,,,CID2949669,S=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1
+,,,,,,,,,0.0,,,,,,0.0,0.0,CID3236554,Cc1ccc(NC(=O)c2ocnc2C)cc1Cl
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+,,,,,,,,,,,,,0.0,,,,CID2226419,O=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1
+,,,,,,,,,,,,,,0.0,,,CID1536984,O=C1CCCC(=O)C1=NNc1cccc(C(=O)O)c1
+,,,,,,,,,,,,,,,,0.0,CID3091372,O=C(O)CC(Cc1ccc(Br)cc1)C(=O)O
+,,,,,,,,,,,0.0,,,,,,CID979987,O=C(c1ccccc1)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12
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+,0.0,,,,,,,,,,,,,,,,CID655542,CC(=O)NC1CC2CCCC(C1)N2CC(=O)Nc1ccccc1
+,,,,,,,,,,,,,,0.0,,,CID11957180,O=[N+]([O-])c1c(NCCCO)cc(Sc2nc3ccccc3s2)c2nonc12
+,,,,,0.0,,,,,,,,0.0,,,,CID1230208,Cc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
+,,,,,0.0,,,0.0,,,0.0,,,,,,CID975262,O=C(Nc1cccc2ccccc12)N1CC=C(c2ccccc2)CC1
+,,,,,,,,,,,,,,0.0,,,CID2429100,Cc1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
+,,,,,,,,,,,,,0.0,,,,CID1523620,Cc1ccnc(NC(=O)c2cc3ccccc3oc2=O)c1
+,,,,,0.0,,,,,,,,,,,,CID9551742,O=C1C2C3CCCN3C3(C(=O)c4ccccc4C3=O)C2C(=O)N1c1cccc2ccccc12
+0.0,,0.0,,,,0.0,,,,,,,,0.0,,0.0,CID666091,Cc1cc(C)nc(Nc2n[nH]c(COc3ccc(Cl)cc3)n2)n1
+,,0.0,,,0.0,0.0,,,,,,,,,,,CID5309816,CCc1ccccc1N1CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2C1
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+0.0,0.0,,,,,,0.0,,,,,0.0,,,,,CID1074743,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccco2)CC1
+,0.0,0.0,0.0,,0.0,,,,,0.0,,,,,,0.0,CID653075,O=C(NCc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1
+,,,,,,,0.0,,0.0,,,0.0,,,,,CID5389667,C/C(NCCN1CCCCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
+,,,,0.0,,,,,,,,,,,,,CID3238514,O=C(NCCO)c1scc2c1OCCO2
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+,,,,,,,,,,,,,0.0,,,,CID841905,S=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1
+,,,,,,,,,,0.0,,,,,,,CID6100380,CCN1C(SCC(=O)NC2CCCC2)=NN/C1=C1\C=Nc2ccccc21
+,,,,,,,,,,,,,,,0.0,0.0,CID2999946,COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
+,,,0.0,,,,,0.0,,,,0.0,,0.0,,,CID2953834,CCCN1C(=O)c2ccc(C(=O)Nc3cc(C)on3)cc2C1=O
+,,,0.0,,,,0.0,,,,0.0,0.0,,,,,CID657752,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)o1
+,,,,,,,,,0.0,,0.0,,,,,,CID3148066,O=C(CCCOc1ccccc1)Nc1cccnc1
+0.0,0.0,0.0,0.0,0.0,,0.0,,,,,,,,,,0.0,CID653495,COCCn1c(COc2ccc(Cl)cc2)nnc1SCC(N)=O
+,,,,,,,,,,,,,,0.0,,,CID2146618,O=C(Nc1cccc(F)c1)c1ccc(CSc2ccccc2)o1
+,,,,,,0.0,,,,,,,,,,,CID659390,CC1(C)CC2(CCCN3C(=O)CSC32)CCS1
+,,,,,,,,0.0,0.0,,,,,,,,CID1579448,CCC(CC)c1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
+,,0.0,,,,0.0,,,,,0.0,,,,,,CID2246004,O=C(CCS(=O)CCC(=O)NCc1ccccc1)NCc1ccccc1
+,,,,,,,,0.0,,0.0,,,,,0.0,,CID2571333,Cn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(Br)s1
+,,,,,0.0,,,,0.0,,,,0.0,,,,CID938053,CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccccc2Cl)c1C
+,,,,,,,,,,0.0,0.0,,,,,,CID939595,COc1ccc2c(C(=O)CN3CCN(c4ccccc4)CC3)c[nH]c2c1
+0.0,,,0.0,0.0,,,,,,,,,,,,0.0,CID1253511,COC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1
+,,,,,,,,,,0.0,,,,,,,CID5310440,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1
+,,,,,,,,0.0,,,,,,,,,CID2843983,CCC(C)c1c(O)nc(SCC(=O)Nc2ccccc2)[nH]c1=O
+0.0,,0.0,,,,,,,,,,,,,,,CID4586005,CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
+,,,,,,,,0.0,,0.0,,,0.0,,,,CID887645,CCOC(=O)c1cc(C)sc1NC(=O)c1ccc(Cl)s1
+,0.0,0.0,0.0,,,,,0.0,0.0,,0.0,,,,,,CID660010,C/C(=C(\C#N)C(=O)NCCCN1CCOCC1)N(C)C
+,,,,,,,,,,,0.0,,,0.0,,,CID1480415,N#Cc1cnn2c(-c3ccccc3)ccnc12
+,,,,,,,,,,,,,0.0,,,,CID2360179,COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1
+,,,0.0,,,,0.0,,,,,,,,,0.0,CID664917,CCC(C)C(NC(=O)NCc1cccc(OC)c1)C(=O)OC
+0.0,,,,,,,,,,,,,,,,,CID3239821,COc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1
+0.0,,,0.0,,,,,,,0.0,0.0,,,,,0.0,CID969966,CCOc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1
+,0.0,,0.0,,,0.0,,,,,,,,,,,CID286861,CSc1nc(=O)c(C)n[nH]1
+,0.0,0.0,,,,,0.0,,,,,,,,,0.0,CID3237750,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2C)c1
+,,,,,0.0,,,,0.0,0.0,0.0,,,0.0,,,CID1292479,COc1cccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)c1
+,,,,,,,,,,,0.0,,,,,,CID2312613,CCc1cc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)cc1
+,,,,,,,,0.0,,,0.0,,,,,,CID2622584,CC(=O)c1ccccc1NC(=O)CSc1nnc2ccccn12
+,,,,,,,,,,0.0,,,,,,,CID2941133,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
+,,,,,,,,0.0,,0.0,,,,,,,CID3100223,CCCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br
+,,,,,,,,,0.0,,,,,,,,CID1299852,CCOc1ccc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c(N)n2)cc1
+,,,,,,,,,,,,,,0.0,,,CID3492613,COc1ccc(-n2cc(-c3ccc(Br)cc3)[nH]c2=S)cc1
+,,,,,0.0,,,,,,,,,,,,CID5346187,Cc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)cc1
+,,,,,,,,0.0,,,,,,,,,CID978073,CC(C)n1c(-c2ccccc2F)n[nH]c1=S
+,0.0,,,,,,0.0,,,,,,,,,,CID646221,CS(=O)(=O)N1CCC(C(=O)NCc2ccncc2)CC1
+,,0.0,0.0,,,0.0,0.0,,,,,,,,,,CID3235823,CN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1
+,,,,,,,,,,,0.0,,,,,,CID1000706,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)cc1
+,,,,,,,,,0.0,,,,,,,,CID3000019,Cc1cc(C)n2cc(CSc3nnc(N)s3)nc2n1
+,,,,,,,,,0.0,,,,,,,,CID3475529,COc1cccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)c1
+,,,,,,,,,,,,,0.0,,,,CID15944868,Cc1oc(-c2ccccc2Cl)nc1CSc1nc(=O)c2c([nH]1)CCC2
+,,,,,,,,,0.0,,,,,,,,CID4882540,O=S(=O)(c1ccc(Cl)nc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
+,,,,,,,,,,0.0,,,,,,,CID3193458,COc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID2036928,O=C(NCCCO)c1nnc(Cc2c(F)cccc2Cl)o1
+,,,,,,,,,,,,,0.0,0.0,,,CID829142,CCCn1nnc2c(=O)oc3ccccc3c21
+,,,,,0.0,,,,,,,,,,,,CID876510,CCN(C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])c1ccccc1
+,,,,,,0.0,,,,,0.0,,,,,,CID2930697,Cc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br
+,,,,,,,,,,,,,0.0,,,,CID2470035,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
+0.0,0.0,,0.0,,,,,,0.0,0.0,,0.0,,,,0.0,CID802882,CCOc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1
+,,,,,,0.0,,,,,,,,,,,CID5389778,CC(C)COC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2
+,,0.0,,,,,,,,,,,,,,,CID888640,Cc1cc(=O)[nH]c2c(C)c(Cl)ccc12
+,,,0.0,,,,,,,,,,,,,,CID3242508,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(C(=O)OC)C(C)C
+,,,,,,,,,0.0,,,,,,,,CID5307491,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1
+,0.0,,,,,,,,0.0,,0.0,0.0,,,0.0,0.0,CID646270,COc1ccccc1NC(=O)CSc1nnc(C)o1
+,,,,,0.0,,,,,,,,,,,,CID3132755,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)c(OC)c3)C2)cc1
+,,,,,,,,,,,0.0,0.0,0.0,,,,CID843845,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)s2)c1
+,,0.0,,,,,,,,,,,,,0.0,,CID5423604,Cc1ccc2c(c1)=C/C(=C1/N=C(C(C)C)ON1)C(=O)N=2
+0.0,,,,0.0,,,,,,,,,,,,,CID1088817,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccnc1
+,,,,,,,,,,,,,0.0,,,,CID2479582,CCc1ccc(Nc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)s2)cc1
+,,,,,,0.0,,,,,,,,,,,CID3949394,CC1Cn2c(nnc2-c2cccc(N)c2)S1
+,,,,,,,,,,,0.0,,,,,,CID5679437,CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc([N+](=O)[O-])c3)=C1NC2=O
+,,,,,,,,0.0,0.0,,0.0,,,,,,CID828707,CCn1cnc2cc(NC(=O)c3ccco3)ccc21
+,,,,,,,,,,0.0,,,,,,,CID9550667,Cc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12
+0.0,,0.0,,,0.0,,,,,,,,,,,0.0,CID3239130,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1
+,,,,,,,,,,,,,,0.0,,,CID1825674,CCCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1
+,,,,,0.0,,,,,,0.0,,,,,,CID3213139,Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(N(C)C)cc1
+,,,,,,,,,,,,0.0,,,,,CID646731,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCC(N)=O)cc1Cl
+,0.0,,,,,,,,,0.0,,0.0,,,0.0,,CID651976,CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCSCC1
+,,0.0,,0.0,0.0,,0.0,,,,,,,,,,CID3236693,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccco3)CC2)cc1
+0.0,,,,,,0.0,,,,,,,,,,0.0,CID645305,COc1cc2nc(C3CC3)n(NC(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC
+,,,,,,,,,,,,,,0.0,,,CID808227,COc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC
+,0.0,0.0,,,,,,0.0,,,,,0.0,,0.0,0.0,CID663605,COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
+,,,,,,,,0.0,,,,,,,0.0,,CID3236157,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)CC1C
+,0.0,,0.0,,,,0.0,,,,0.0,,,,,,CID892397,CN(C)CCNc1oc(-c2ccccc2F)nc1C#N
+,0.0,0.0,,,,,0.0,,,,,0.0,,0.0,,,CID745080,CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1
+,0.0,,,,,,0.0,,,,,,,,0.0,,CID646468,COCCn1c(SCc2cccnc2)nnc1-c1ccco1
+,,,,,,,,0.0,,0.0,,,,,,,CID2215365,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1
+0.0,0.0,,0.0,,,,,,0.0,,,0.0,,,0.0,,CID3238981,COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1OC
+,,,,,,,,,,0.0,,,,0.0,,0.0,CID762623,Cc1cccc(C(C)(C)C)c1OCCn1ccnc1
+,,,,,,,,,,,,,0.0,,,,CID4220641,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)cn1
+,,,,,0.0,,,,,,,,,,,,CID4448276,O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1
+,,,,,,,,,,,0.0,,,,,,CID970561,COc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1
+,0.0,,,0.0,,0.0,,,,,,0.0,,,,,CID644512,CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1
+,,,,,0.0,,0.0,,,,,,,,,,CID5310170,Cc1c(C(=O)NCC2CCCO2)sc2nc(-c3ccccc3)cn12
+,,,,,,,,,,,0.0,,,,,,CID2248018,CCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
+,,,,,0.0,,,,,,,,,,,,CID1435013,CCc1nc(SCC(=O)NNC(=O)C2CCCCC2)c2ccccc2n1
+,,,,,,,,,,,,,,,0.0,,CID5389627,O=C1C(=O)N(Cc2ccco2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2
+,,,0.0,0.0,,,,,,,,,,,0.0,0.0,CID665985,CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)cc1
+,,,,,,,,,,,,,,0.0,,,CID6113169,CCCCCOC(=O)C1=C(C)N=C2N=CNN2C1c1cccs1
+,,,,,,,,,,,,0.0,,,,,CID2999219,O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(CC(O)COCC2CCCO2)CC1
+,,,,,0.0,,,,,,,,,,,,CID296093,CC(=O)CC(=O)Nc1ccc2ccccc2c1
+0.0,,0.0,0.0,0.0,,,,,0.0,,,0.0,0.0,,,,CID2241562,O=C(Nc1nsc(-c2ccccc2)n1)c1cccs1
+,,,,,,,,,,,,,,0.0,,,CID2477274,CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(c1ccccc1)c1ccccc1
+,,,,,0.0,,,,,,,,,,,,CID874936,Cc1ccc(-c2noc(CCc3ccccc3)n2)cc1
+0.0,,,0.0,,0.0,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,CID652798,CC(C)Oc1ccc(NC(=O)C2CCCNC2=O)cc1
+,,,,,,,,0.0,,,,,,,,,CID1246336,Cc1cc(C(=O)NCc2ccco2)no1
+,0.0,,0.0,,,,,,,,,0.0,,,0.0,,CID657739,CCC1(CC)C(=O)N(C)C(=O)N=C1NCc1ccccc1
+,,,,,,,,,,,,0.0,,,,0.0,CID5310186,COc1cccc(N2C(SC)=NN/C2=C2\C=Nc3ccccc32)c1
+0.0,0.0,,,0.0,,0.0,0.0,,,,,,,,,0.0,CID665003,CCn1c(SCC(=O)NC2CCCCC2C)nnc1-c1ccc(OC)cc1
+,,,,,,,,,,0.0,,,,,,,CID880894,CCN(C(C)=O)c1cccc2ccccc12
+,,,,,,,0.0,0.0,,,,0.0,,,,,CID717800,Cc1cc(=O)n(C)c(=O)n1CC(=O)N1CCCCCC1
+,,,,,,,,,,,,,0.0,,,,CID16187350,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2SC)CC1
+,,0.0,0.0,,,,,,,,,,,,,,CID2998740,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1
+,,,,,,,,,,,0.0,,,,,,CID1893751,CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1
+,,,,,,,0.0,,,,0.0,,,,,,CID151802,c1ccc(-n2nnc3ccccc32)nc1
+,,0.0,,,0.0,0.0,,,0.0,0.0,,0.0,,,0.0,0.0,CID662305,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1
+,,,,,,,,,,,,,,,0.0,,CID3245104,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(Cl)cc2)c1C
+,,0.0,,,,,,0.0,0.0,,,,,,0.0,,CID818071,CN1C(=O)c2ccc(N3CCCC3)cc2C1=O
+,,,,,,,,0.0,0.0,,,,,0.0,,,CID2872498,Cc1ccc(S(=O)(=O)/N=C(\CSC(N)=O)Nc2ccccc2)cc1
+0.0,0.0,,,,,,,,,,,0.0,,,,,CID3245876,CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC
+,,,,,,,,,,0.0,,,,0.0,,,CID1944900,COCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3OC)cc2C1=O
+,,,,,,,,,,,,,0.0,,,,CID1460372,CC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccccc1
+,,,,,,,,,,,0.0,,,,0.0,,CID663890,C=CCNc1oc(-c2cccc3ccccc23)nc1C#N
+,,,0.0,0.0,,,,,0.0,,,,,,,,CID3236656,O=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)CS(=O)(=O)C2
+0.0,,,,,,,,0.0,,0.0,,,0.0,,0.0,,CID666885,CCCCc1c(O)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O
+,,,,,,,,,,,,,0.0,,,,CID3477814,CCc1ccc(OCc2cnc(Cl)s2)cc1
+,,0.0,,,,,,,,,,,0.0,,,,CID2059978,O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1
+,0.0,,0.0,,,,,,,,,0.0,,,,,CID5390087,CC1=CC(=O)/C(=C2\C=C(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)NN2)C=C1C
+,,,0.0,,,,,0.0,0.0,0.0,,0.0,0.0,,,,CID823364,O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCOCC1
+,,,,,,,,,,,,,,0.0,,,CID732509,Cc1cc(NC(=O)c2ccccc2)n(-c2ccccc2)n1
+,,,,,,,0.0,,,,,0.0,,,,,CID5307936,O=C(NCc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(C1CCCCC1)C2
+,,,,,,,,,,0.0,,,,,,,CID2056467,CCOc1ccccc1N1Cc2ccccc2C1
+0.0,,0.0,,,,0.0,,,,,,,,,,,CID3240443,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1
+,,,,,0.0,,,,,,,,,,,,CID1299183,CC(=O)Nc1c(C(=O)N2CCOCC2)cnn1-c1ccc(C)c(C)c1
+,,0.0,,0.0,,,,,,0.0,,0.0,0.0,,0.0,,CID2420082,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C
+,0.0,,,,,0.0,,,,,,,,,0.0,,CID1252800,O=C(CSc1nc(=O)cc(-c2ccccc2)[nH]1)Nc1ccccn1
+,,,,,0.0,,,,,,,,,,,,CID823858,Cc1cc(C)cc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c1
+,,,,,,,,,,,,,,0.0,,,CID4918667,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S
+,,,,,,,,,,,,,,0.0,,,CID1144705,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1
+,,,,,,,,,,0.0,,,,,,,CID1152562,O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)N1CCCC1
+,,,,,,,,0.0,,,,,,,,,CID648466,CC(=O)NC1CC2CCCC(C1)N2CC(=O)NCc1ccc(F)cc1
+0.0,,,,,,,,0.0,,0.0,0.0,,,0.0,0.0,0.0,CID867101,Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
+,,,,,,,,,,0.0,0.0,,,,,,CID732207,Cc1cc(C)n(-c2nc(C)nc3c2cnn3-c2ccccc2)n1
+,,,,,0.0,,0.0,0.0,,,0.0,,,,,,CID3235635,CCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1
+,,0.0,,0.0,0.0,0.0,,,,,0.0,0.0,,,,,CID2068185,CCC(=O)NCCSc1c[nH]c2ccccc12
+,,,,,,,,,,,,,0.0,,,,CID2493718,O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cn1
+,,,,0.0,0.0,,0.0,,,,,,,,0.0,0.0,CID2920239,CCC(C)NC(=O)C1CCN(C(=O)c2ccccc2)CC1
+,,,,,,,,0.0,,,,,,,,0.0,CID2973863,CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2cc(Br)ccc21
+,,,,,,,,,,,,0.0,,,,,CID656323,COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O
+,,,,,,,,,,,0.0,,,0.0,,,CID1471668,COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C
+,,,,,,,,,,,,,,0.0,,,CID1526900,Nc1cc(=O)[nH]c(=O)n1-c1cccc(F)c1
+,,0.0,,,0.0,,,,,,,,,0.0,,,CID2422615,O=C(Cn1nnc(-c2ccccc2)n1)OCc1ccccc1
+,0.0,0.0,,,0.0,,,,,0.0,0.0,0.0,,,0.0,,CID654444,Cc1ccc2nc(C3CCCN(C(=O)NCc4ccccc4)C3)[nH]c2c1
+,0.0,,,0.0,,,,,,,,,,,,,CID658872,CC1(C)Cc2c(sc3c2-n2nnnc2-n2nnnc2-3)CO1
+,,,,,,,,0.0,0.0,0.0,,,,,,,CID973562,COC(=O)Cc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1
+,,,0.0,0.0,,,0.0,,,0.0,,,,,0.0,0.0,CID2972317,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1
+,,0.0,,,,0.0,,,,,,,,,,0.0,CID3239123,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(C)cc(C)c3)c2)CC1
+,,,,,,,,,,,,,0.0,,,,CID829746,O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncccn2)CC1
+0.0,,,,0.0,,,,,,,,0.0,,,,,CID1327416,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1
+,,,,,,,,0.0,,0.0,,,,,,,CID2219463,CCn1cc(C(=O)c2ccccc2)c2ccccc21
+,0.0,,,,,,,,,,,,,,0.0,,CID3235641,CCOC(=O)Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)n1
+0.0,,,,,,0.0,,0.0,,0.0,0.0,,,,0.0,0.0,CID662672,CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(Br)cc2)C1=O
+,,,,,0.0,,,,,,,,,,,,CID2924962,Cc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)C4CC=CCC4C3=O)c2)cc1
+0.0,0.0,,,,0.0,,0.0,,,0.0,,,,,,0.0,CID651132,Cc1cc(C)nc(N2CCC(C(=O)NC3CCCc4ccccc43)CC2)n1
+,,,,,,,,,,0.0,,,,,,,CID3170512,COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1