deployment/deployment_1/train.csv

SMILES,y
CN(c1ncc(Br)cn1)C1CCS(=O)CC1,-0.025675361
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,-0.128153075
CC(C)(C)c1csc(NC(=O)C2CC2)n1,-0.197768495
COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1,0.332004956
c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,-0.011510521
Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c(-c2cccnc2)n1,1.461941301
Cc1ccc(-c2cnn3c(O)cc(Cn4cccn4)nc23)cc1,0.390072938
O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,-0.101806269
Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,0.939513518
CC(C)C(=O)Nc1ncc(-c2ccccc2)s1,-0.406081472
O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21,-0.062662321
CCc1cc(=O)[nH]c(SCCN2CCCCC2)n1,0.535559174
O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.094937755
C[C@]1(O)CN(C(=O)Cn2cnc3ccccc3c2=O)CC[C@@H]1Oc1ccccc1,1.066648955
Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,1.375001571
Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1,-0.129160384
Cc1nnc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1,0.159784389
Cc1ccc(-c2nc(CC(=O)NCCC(C)C)cs2)cc1,-0.276261671
CN(C)S(=O)(=O)CCCN1CCc2ccccc2CC1,-0.221808266
CCc1nnc2c3ccccc3nc(Nc3ccc(OC)cc3)n12,-1.034437331
COc1cccc(N(C)CCC(=O)N2CCC(c3ccc(-c4ccc(N)nc4)cn3)CC2)c1,0.827992641
Cc1cccn(Cc2ccccc2F)c1=O,-0.197575611
CC(C)c1nnc(CNC(=O)C2(C)CCC2)n1C,1.657440461
CCc1cc(N2CCOCC2)nc(C2CCN(C(=O)C3CC3)CC2)n1,0.677749696
Cc1cc(C(=O)N(C)c2nc3ccccc3s2)cc(O)n1,0.601902459
O=C(O)c1ccccc1-n1cnc(CN2CCCC2)c1,0.396415762
O=C(c1ccc(O)cc1)N1CCN(c2ncnc3c2CCC3)CC1,1.635907137
COc1cccc(Oc2ccc(NC(=O)CN3CCCCC3=O)cn2)c1,1.132519322
Cc1cccc(N2CCN(CCCCNC(=O)c3c(F)cccc3F)CC2)c1,0.085679216
CC(=O)N1CCC(c2ccccn2)CC1,-0.10170638
O=C(O)c1c2ccccc2nn1Cc1ccccc1,0.209601101
CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1,1.694010845
Cc1ccc(OCN2CCCCC2=O)nc1,0.420209653
COc1ccc(C)cc1S(=O)(=O)NCCC(=O)Nc1ccccc1C,1.229000429
CN1C(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C(=O)C1(C)C,1.110659648
O=C(Nc1nccs1)c1c2c(nc3ccccc13)CCC2,0.15688336
CCc1ccccc1S(=O)(=O)NCCc1cn[nH]c1,0.423722702
CC(=O)c1ccccc1-c1cccc(C(=O)NCCCN2CCCC2)c1,2.124927356
COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0.26184523
OCCOc1ccccc1OCc1ncc(Cl)cc1Cl,-0.25871879
Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2,0.463536505
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,1.70375054
Cc1cccnc1CN1CCC(O)(c2ccccc2)CC1,-0.018504533
O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0.765837021
c1ccc(-c2noc(NCC3CCC3)n2)cc1,-0.218256376
O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,0.330643862
Cn1cc(CN2CCc3nc4ccccc4c(=O)n3CC2)cn1,0.443558806
CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,0.802603901
Oc1ccc(-c2noc(C3CC3)n2)cc1,-0.171569149
Cc1ccc(CNc2ncnn2C)nc1,-0.164032863
CN(CCC1CCCCC1)C(=O)c1ccon1,-0.223742536
N#Cc1ccc(Cn2cncn2)c(F)c1,-0.15703927
CSc1ccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)cc1,0.20286943
CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,0.143038809
Cc1nccn1CCCN1C(=O)SC(C)(C)C1=O,0.400132138
N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2,0.063072071
COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,1.241953397
CCc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1,-0.050001327
CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12,1.830458485
O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I,0.454603323
Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1,1.529080091
Cn1cc(NC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1,0.612987096
CCCC(=O)Nc1ccc(-n2cccn2)nc1,-0.252230617
COc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1,-0.279169754
O=C(CC[C@@H]1CCCN2CCCC[C@H]12)NCc1cnc2c(c1)CCC2,1.427244251
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCCO4,0.587792254
Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1,0.46929179
O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,1.015518022
O=C(c1ccc(Cn2nnc(-c3cccc(F)c3)n2)cc1)N1CCCC1,-0.100465634
Cc1c(C(=O)NCc2cnc(N(C)C)n2C)sc2ccccc12,0.699261059
COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(F)cc1F,-0.149727787
Cc1cc(Br)ccc1CN(C)C(=O)CO,-0.124739641
Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,1.292186407
CSc1cnc(N2CCCN(c3ncc(SC)cn3)CC2)nc1,-0.188759982
CCc1cnccc1C(=O)Nc1cnccn1,-0.115419761
CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21,-0.237105736
c1cnc(NCc2cnc3ccsc3c2)nc1,-0.230040308
Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1,-0.207049377
N#Cc1cnc2cc(F)cc(F)c2c1NC1CCN(CC(N)=O)CC1,1.177259324
CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)c1C,0.330171683
CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,-0.062207671
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,0.559004282
CCc1nc(CNc2ccc(C#N)nc2)cs1,-0.254673384
CC(C)c1noc(-c2ccc(N(C)Cc3cccnc3)nc2)n1,-0.291623401
Cc1ccc(N2CCN(C(=O)c3c(C)nc4sccn34)CC2=O)cc1,0.827549548
Cc1cc(C(=O)N2CCOC(C)(C)C2)cc(C)c1OCc1cccnc1,0.338359307
CCCCN1CCN(C(=O)c2cccc(-c3ccc(CO)cc3)c2)CC1,0.052484358
CCCC(=O)Nc1ccc(C)c2ncccc12,-0.129125019
CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O,0.70139821
Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1,-0.10310838
O=C(C1CC1)N1CCC(CNS(=O)(=O)N2CCCCCC2)CC1,1.182377226
Cc1nc(NCCN2C(=O)CCC2=O)c2c(C)csc2n1,0.780841079
CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1,-0.354723958
CCOc1ccc(OCCN2CCN(C(C)=O)CC2)cc1,-0.173383783
COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl,0.510221561
COc1cccc(O[C@H]2CCN(C(=O)c3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)c1,-0.054616699
CC(C)CN(Cc1cnn(C)c1)C(=O)c1cccc(-c2cnccn2)c1,0.858359218
Cc1cc(Nc2ccc3c(c2)oc(=O)n3C)nc(C2CC2)n1,-0.144378717
Cc1ccc(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2)o1,-0.35015089
Cc1ccc2occ(CN3C[C@H]4CCCN4C[C@H]3C)c(=O)c2c1,-0.070937083
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N3CCOCC3)CC2)cn1,1.185228632
COc1ccc(F)cc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,0.558379198
CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21,1.958396411
Cc1noc(C2CCN(C(=O)C3(c4cccc(F)c4)CCC3)CC2)n1,-0.064809899
O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,-0.225885144
NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1,-0.284734619
C=CCNc1ncc(-c2cnccn2)c(C2CC2)n1,-0.275106636
CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,0.929418926
Cc1cc(CN2CCN(c3ncccn3)CC2)on1,-0.216098707
O=C1CNC(=O)N1CCCN1CCc2sccc2C1,0.181995052
COc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccccc1,0.287620321
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,-0.193289967
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,1.294052457
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1Cl,-0.826801776
O=C(CN1CCCc2ccc(F)cc21)N1CCNC1=O,-0.047651133
Cc1ccncc1-c1ccc(-c2ccn[nH]2)cc1,-0.229488133
CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1,-0.07529868
Cc1ccc(-c2ccccc2-c2nc3c(cnn3C3CCN(C)CC3)[nH]2)o1,1.602916122
CN1CCC(O)(CNS(=O)(=O)CC2CCCCC2)CC1,0.46608173
CCc1ccc(-c2nccn2Cc2c(C)nn(CC)c2C)o1,0.516232152
CNC(=O)c1cc(C2CCN(C)CC2)ncn1,-0.217981666
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CCn3ncc4ccccc43)C2)n1,1.778460458
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,0.035295816
Cn1nc(C2CCNCC2)c2cccnc21,0.836347585
OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,1.56062104
Cn1c(-c2n[nH]c3c2CCCC3)nnc1N1CCC2(CNC(=O)C2)C1,0.699593363
CN(CCn1cnc(C#N)c1C#N)c1ccccc1,-0.197835711
O=C(CSC1CCCC1)NCCn1nc2c(cc1=O)CCCC2,0.960937164
Cc1c(F)cccc1NC(=O)CN1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12,1.093363726
CC(=O)Nc1cccc(CN2CCCN(C(C)=O)c3ccccc32)c1,1.200340861
O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1,-0.302037185
NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,0.690209842
Cc1nc(CC(=O)NCc2ccccc2)cs1,-0.102357902
Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,0.180133765
Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1,1.417997872
CC(C)(C)c1nccc(NCc2ccncc2)n1,-0.15468889
C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,1.437845018
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,1.237227531
Cc1ccc2nc(C)c(C(=O)NOCc3ccccc3)cc2c1,-0.176650641
O=c1n(CCc2ccncc2)nnn1-c1ccccc1,-0.243412898
O=C(c1ccc2c(c1)CCCC2)N1CCOCC1c1ccn[nH]1,0.606812913
CC(=O)N1CCC2(C=Cc3cc(C)c(C)cc3O2)CC1,-0.23750305
CC(C)CC(=O)NCC(=O)N1CCCC1,0.079041751
CCn1nccc1-c1cc(CC2CCNCC2)ncn1,1.737968436
O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1,-0.287663692
CC(C)C(=O)N1CCC(Nc2ncnc3ccsc23)CC1,0.816141116
CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,0.026700372
O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O,0.03862125
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.250979855
CCCN1CCCN(c2ncccc2C#N)CC1,-0.37693041
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,0.526761426
O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccncc1,-0.171541334
CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,0.723417004
Cc1ccc(CNC/C=C/c2ccccc2)cn1,-0.412584257
CN(C)C1(CNC(=O)Cn2ccc(=O)cc2)CCCCC1,-0.564585257
COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC,-0.009030745
CC(C)n1nnnc1-c1ccc(N)cc1F,-0.200511718
COc1ccc(OC)c(Cn2cnc3cn(C)nc3c2=O)c1,0.4088278
CCSCc1nc(N)c2ccccc2n1,-0.166927023
CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C,0.951579796
CCS(=O)(=O)N1CCC(C(=O)N(C)C2CCCCCCC2)CC1,0.195034772
Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C,-0.22431506
Cn1cccc(C(=O)NCc2nc(C(C)(C)C)no2)c1=O,0.156899699
Cc1nc(N2CCNCC2)c2cnn(C)c2n1,1.184925597
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,2.091561417
CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1,1.338892733
Cc1csc(N2CCN(Cc3ccc(OCC(F)(F)F)nc3)CC2)n1,-0.183875673
COc1ccc(CCn2c(C3CC3)n[nH]c2=O)cc1,0.001959324
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2,0.253818933
Brc1nnc(N2CCC(OC3CCCC3)CC2)s1,-0.235023682
O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1,0.071460027
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21,1.232459541
Cn1ncc2cc(-c3ccnc4[nH]ccc34)ccc21,-0.215766263
CCc1c(C)nn(CCNC(=O)CCc2cnccn2)c1C,1.369653461
CC(C)=CCOc1cccc(C(=O)NN2CCOCC2)c1,0.111183435
COc1ccc(Nc2ncnc3sccc23)c(OC)c1,-0.242457763
COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1,-0.23617028
Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1,-0.182256584
Cn1cc(CN2CCN(c3ccccc3O)CC2)c(-c2ccncc2)n1,0.430572064
Cn1cnnc1CNc1ccccc1C#N,0.659309751
CCc1cc2c(N(C)CCO)ncnc2s1,-0.170002224
CN(c1ncnc2c1cnn2CCO)C1CCCCC1,-0.172579322
CC1CCN(C(=O)CCn2ccc3ccncc32)CC1,0.295819799
CN1CCC(NS(=O)(=O)C2CN(C(=O)c3cccc(Cl)c3)C2)CC1,1.452864095
CN1CCC(CNc2nccc3cccnc23)CC1,-0.068373028
Cc1cccc(CNc2cccc3c2CCN(S(C)(=O)=O)C3)c1,-0.186994627
O=C(NCCc1csc(N2CCCC2)n1)N1CCSCC1,0.629222963
N#Cc1cc(Oc2ccc3c(c2)CCC3)ncn1,-0.389729797
Cc1cc(-c2nccs2)nc(CC2CCNCC2)n1,1.303717561
Cc1ncccc1NC(=O)OC(C)(C)C,-0.121865637
O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1,-0.268729169
c1cc(CN2CCC(c3ccn[nH]3)CC2)ccn1,0.021452087
c1ccc(-c2noc(NC3CC3)n2)cc1,-0.092188594
Cc1cc(C)c2ccc(C(=O)N3CCN(c4ncc[nH]c4=O)CC3)cc2n1,1.818754528
CCONC(=O)c1cncn1-c1ccc(F)cc1,0.349871015
CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,1.394590134
CCCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0.272840209
CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2,0.462650421
Cn1cc(-c2ccnc(/C=C/c3ccc(F)cc3Br)n2)cn1,-0.181536668
CCN1CCN(c2ccc(Nc3ncnc4sccc34)cc2)CC1,0.080452761
C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.81723103
CN(CC(=O)Nc1ccncc1)C1CCCC1,-0.314728649
COC(=O)C1=NOC2(CCN(CCCCCF)CC2)C1,-0.334081766
COCC(=O)Nc1nc(C)c(C)s1,-0.181257434
O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1,0.325002853
COc1ccc(C(=O)N(C)Cc2nccn2C)c(F)c1,0.345550205
O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1,-0.193582814
CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3,0.198433223
CCOc1cc(N(C)CC2CCN(C)CC2)ncn1,0.191139745
Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C,-0.19630943
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1,0.034671167
O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccco1,1.000931599
OCc1cnnn1-c1cncc(Cl)n1,-0.188287229
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,-0.135734794
Cc1cc(C(=O)NCC2CCN(c3ccc4ccccc4n3)CC2)cnc1C,0.34138603
CC(C(=O)Nc1ccccc1)N1CCCC(c2nc3ccccc3o2)C1,-0.080195017
CC(=O)N(c1ccc(C)cc1)c1nc(Cn2ccnc2)cs1,0.458426084
CCn1cnnc1CN(C)C1CCN(c2ccccc2F)CC1,0.427548157
c1ccc(CCc2n[nH]c(-c3cccc4cnccc34)n2)cc1,0.036594398
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1.61368751
Cc1ccc(C(=O)C(=O)NC2CCCC2)cc1,-0.327331321
Cc1cccc(-c2cccc(C(=O)NCCC3(O)CCCC3)c2)n1,0.442604724
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,1.16200078
Cc1ccccc1-n1c(CC2CCN(C(=O)C3CC3)CC2)n[nH]c1=O,2.067757711
CC(C(=O)Nc1ccccc1)N1CCCN(c2nccs2)CC1,-0.033352653
Cc1cc(Cl)n(-c2ccc(C#N)cc2)n1,-0.332256154
CC(C)n1cnnc1SCOCc1ccccc1,-0.148168894
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1,1.52726544
Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,1.052442339
CN(Cc1ccncc1)Cc1cc2ccccc2nc1O,0.399825638
O=C(CC1CCNCC1)NCCc1ccccc1F,0.943990367
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,1.451909392
Cc1cc(C(=O)N2CCC(C(=O)c3ccnn3C)CC2)sc1C,-0.140745882
N#Cc1ccnc(Nc2ccc(F)cc2)c1,-0.215427075
COc1cccc(OC)c1-c1ccc(OCCN2CCCC2)cc1,0.14730882
Cc1cc2occ(CC(=O)NC3CCN(C)CC3)c2cc1C(C)C,0.800664971
O=C(Nc1ccncc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,1.300649344
Cc1ccc(CNC(=O)c2cccnc2)n1C,-0.17367602
CS(=O)(=O)Nc1ccccc1-c1ccncc1,0.102726445
COc1ccc(OC)c(S(=O)(=O)NCCC(=O)Nc2ccccc2C)c1,1.298930933
CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCC(N)CC1,0.00918543
N#Cc1cccnc1NCCc1cn2c(n1)CCCC2,0.12510836
COc1cccc(C)c1C(=O)N[C@H](CO)CCSC,0.230012917
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)COc2ccc(F)cc2)n1,1.669440592
Cn1nc(-c2cc(F)cc(F)c2)cc1N,-0.216606982
Cc1nc2ncc3c(n2n1)CCCC3=O,-0.123997434
COc1ccc(N)c(OCc2ccccc2)c1,-0.151738538
Cc1cc(C)n2nc(C)c(C(=O)NCC3CC3)c2n1,-0.139753256
Cc1ccnc(N2CCC(OCC3CCCC3)CC2)n1,-0.288342661
O=c1cc(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12,0.280355081
O=C(CCn1nnc2ccccc2c1=O)Nc1ccncc1,0.608360106
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,-0.067218066
Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)o1,-0.307312812
Cn1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)n1,0.405408249
c1ccc(Cc2n[nH]c(CSc3ccccc3)n2)cc1,-0.13438948
Cc1ccc2cccc(OCC(=O)N(C)c3ccccc3)c2n1,0.182419514
CC(C)CC(=O)N1CCC(Cc2cccc(-c3cncnc3)c2)(C(=O)NC(C)C)CC1,1.856130449
Cc1ccsc1C(=O)Nc1nc2ccccc2s1,-0.866756724
CN(Cc1ccc(OC(F)(F)F)cc1)Cc1cn(C)nn1,-0.176718139
O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1,1.479515079
CN1CCN(CCOc2ccccc2N)CC1,-0.26149444
CCc1c[nH]c2ncnc(N3CCC(CN4CCN(C)CC4)CC3)c12,0.915580783
COc1ccc(N2N=C(C)/C(=C(\C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,1.613323067
O=C(Nc1cncc2ccccc12)c1ncccn1,-0.169876586
CCCn1cnnc1CN(C)Cc1cc(C(C)C)on1,1.185067577
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,1.319525011
Cc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(CC4CC4)C[C@H]23)c1,0.268722009
Cc1nn(C)c(C)c1-c1cc(C(C)(C)C)nc(N(C)C)n1,-0.208299638
Cc1ccc(-c2ccc(=O)n(Cc3ccncc3)n2)cc1,-0.209853595
CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1,1.212996707
C[C@H]1NC(=O)N(CCc2nc(C(F)(F)F)cs2)C1=O,0.204929165
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)OC[C@]1(C)O,0.934178457
Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,1.600468919
Cn1cc(-c2nnc(NCc3ccc4ccccc4c3)o2)cn1,-0.154029405
Cc1cc(CNc2cc(C(=O)N(C)C)ccn2)sc1Br,-0.128243177
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F,-0.173122588
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12,0.714392927
CC(=O)NCc1cc2n(n1)CCN(C1Cc3ccccc3C1)C2,0.04922349
Cc1ccc(S(=O)(=O)N2CCOc3ccncc32)cc1,-0.148766396
COCC1CCN(c2noc(-c3cccs3)n2)CC1,-0.266547198
CC(C)C[C@@H](C(N)=O)n1ccnc1-c1cccc2ccccc12,1.678003236
Cn1c(-c2ccccc2)cnc1NCc1ccccc1,-0.300197914
O=C(CN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(OC(F)(F)F)cc1,-0.00730892
CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21,1.052795442
COc1ccc(-c2csc(CC(N)=O)n2)cc1,-0.124585622
COc1cccc(C)c1C(=O)N(C)CCCn1cccn1,0.549723806
c1ccc(C(c2ccccc2)c2noc(Cn3cnc(C4CC4)n3)n2)cc1,0.05740136
c1cc(CNc2ncc(-c3cnccn3)c(C3CC3)n2)ccn1,0.13170626
c1ccc(CNc2nn3nnnc3c3ccccc23)cc1,-0.204818831
Cn1ccnc1CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CC1,1.09220264
CCC(C)(C)N1CCN(C(=O)NCCc2cc(C)no2)CC1,0.856124878
CC1=CCN(C(=O)c2cc(C)nc3cc(C)cc(C)c23)CC1,0.011859022
Cn1cc(-c2cccc3c(C(N)=O)cccc23)cn1,0.068819499
OCc1ccc(Cn2cc(-c3cc(F)ccc3-n3cccn3)nn2)cc1,0.320064434
Cc1ccc(Cn2nc(C)c(C(N)=O)c2Cl)cc1,-0.17860001
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,0.99213809
c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,2.725057246
CCCOc1c2c(nc3cc(C4CCOCC4)nn13)CCC2,1.347492838
CC1(C)CN(CC(=O)NCC#N)c2cccc(Cl)c21,-0.223714513
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4cncnc4)cc(C)n3)CC1)CO2,0.153083684
CCOc1ccc(-c2ccccc2NC(=O)COC)cc1,-0.396946441
CN(C)C(=O)C(C)(C)NC(=O)OC(C)(C)C,0.135927905
COCC(=O)Nc1cccc(-n2cccc2)c1,-0.302584598
CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(F)cc2)C1,0.806110775
CCc1ccccc1NC(=O)Cn1nc(C)cc1C,-0.145285064
CN1CCC(CNC(=O)c2ncoc2-c2ccc(F)cc2)CC1,0.244581439
N#Cc1ccc(CCC(=O)Nc2ccncc2)cc1,0.144253906
CN(C)c1nccc(N2CCN(CCCCCF)CC2)n1,-0.378241575
CCOC1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,1.226891433
CN(CCSc1ccc2nnc(C(F)F)n2n1)Cc1ccccc1,-0.185015201
Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1,-0.169234483
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1,0.975399512
CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,0.164553862
CSc1cccc(-c2ccccc2-c2nnc(C)o2)c1,-0.18551033
CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,1.70079951
Cc1cc(CNc2ncc(C(F)(F)F)cc2Cl)no1,-0.221277432
Cc1nc(C)c(CNc2ncnn2C)s1,0.601984303
COc1ccc(CC(=O)Nc2ccc(F)nc2)cc1,-0.204544545
C1CCN(c2nc(NC3CC3)nc(N3CCCCC3)n2)CC1,-0.522136436
CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(-n2ccnc2)nc1,-0.20429509
Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1,-0.165074651
N#Cc1ccc(CNc2cnc3ccccc3c2)o1,-0.464795827
Cc1nn(C)c(C)c1NC(=O)CN1CCC2(CCCCC2)CC1,0.204093086
O=C(Cc1cccnc1)Nc1ncccc1Cl,-0.152337665
CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C(C)C)cc2)CC1,0.329482654
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1,1.447543942
CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1,-0.281105523
COc1ccc(CNC(=O)CCCOc2ccc(C(C)=O)cc2)cc1,0.008974258
N#Cc1ccc(CN2CC(n3cccn3)C2)cc1,-0.224662894
CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1,0.577752368
CCOc1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cn1,0.147743474
O=C(CCCc1cc(Cl)sc1Cl)N1CCC(O)CC1,-0.066952946
Cc1nn(C(F)F)c(C)c1CC(=O)NCCNC(C)(C)C,1.312809964
Cc1cccc(NC(=O)N2CCC(N3CC=CC3)CC2)c1Cl,-0.286437357
CCc1ncc2c(n1)CN(c1ccnc(-c3ccccc3)n1)CC2,-0.313987742
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,1.220848853
CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,1.701656374
Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,-0.216783624
COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1,-0.079551988
Cc1cc(C)c2c(C(=O)N3CC4(CNC(=O)N4)C3)cc(C)nc2c1,0.927562147
Cc1ncc(-c2ccc(C)c(S(=O)(=O)NCc3cnn(C)c3C)c2)o1,1.562110112
Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,0.093480081
Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1,-0.025704041
CC1CCC(O)(CSc2nnnn2C2CC2)CC1,-0.210316977
O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,1.970410699
CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,0.79989303
Nc1ccc2c(c1)ncn2CCc1ccccc1,-0.154315945
Cc1nc(O)c(Cl)c(N(C)CC2CCN(C)CC2)n1,0.883031073
Cc1nc(CN(C)C(=O)C2c3ccccc3-c3ccccc32)no1,0.035939068
CCCC1(CNC(=O)Cn2ccc(=O)cc2)CCC1,1.154045728
CSc1nnc(CCCNc2cc(C)ccn2)n1C1CCCC1,1.260250319
CN(C)S(=O)(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,0.48697348
O=C(CCCc1nc2ccccc2[nH]1)N1CCCC1,1.241998802
Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1,-0.196353608
CC(=O)N[C@H]1CC2(CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)OC[C@]1(C)O,1.629208824
O=C(Nc1ccc(N2CCOCC2)nc1)N1CCc2sccc2C1,0.280975082
CC(C)c1nsc(N2CCC(Nc3cccnc3)CC2)n1,-0.088306018
Cc1ccc(-n2c(S)nnc2-c2ccc(O)cc2)c(C)c1,1.539089813
OC1CCN(c2ncc(-c3cnccn3)c(-c3cccs3)n2)CC1,0.056133487
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,1.786259707
CN(Cc1ccc(CO)cc1)Cc1cc(F)c(F)c(F)c1,-0.372015059
Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1,-0.191917712
Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,0.161092639
Fc1ccc(CCNc2ncnc3ncccc23)cc1,0.370644573
O=C(NCc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1,0.017170884
CN1CCc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,2.251464495
Cc1cc2ncn(CC(=O)NC(C)(C)C)c2cc1C,0.742860403
Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1,-0.013336197
CC(C)NC(=O)c1cc(-c2ccccc2)n(-c2ccccn2)n1,-0.117907648
Cc1cc(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c(C)n1,0.154684412
Cc1nc2cc(-c3nccn3C)nn2c(NCCCN(C)C)c1C,1.829802333
CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1,0.118767305
COc1cccc(Cn2cnc3c(c2=O)COCC3)c1Cl,-0.045717244
Cc1cc(C(=O)Nc2cccc(-c3cnco3)c2)c2c(C)nn(C)c2n1,0.033989971
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.329007553
Cc1sc(NC(=O)CN2CCOC(C3CCCO3)C2)c(C)c1C,0.002242958
CC(=O)Nc1cc(CCC2CCNCC2)ccn1,0.383821512
COc1ccc(-c2[nH]c3ncccc3c2CN(C)CCOc2ccccc2OC)cc1,0.589220683
CN(Cc1cscn1)c1nc2c(cc1C#N)CCC2,-0.193310653
Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)n1,-0.258853819
CO[C@H]1COCCN(C(=O)c2cccnc2)C1,0.077755842
O=C(NCCc1ccc2c(c1)OCO2)N1CCc2sccc2C1,-0.189966491
Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F,1.782746675
Cc1cc(CN2CCC(N(C)c3ncc(Cl)cn3)CC2)on1,-0.236589637
COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,-0.14213147
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,1.560195498
Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1,0.019330723
CCN(CC#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,-0.14739864
CC(=O)N1CCN(C(=O)CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)CC1,1.012522768
COc1ccccc1C(=O)Nc1cccc(C#N)c1,-0.609667263
c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,0.091033575
Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1,1.406425715
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,1.457674686
OCC1CN(c2nc3cc(F)ccc3o2)C1,-0.152301172
CCC(=O)NCc1ccnc(N(C)C)c1,-0.056160773
C#CCOc1ccc(C(=O)NN2CCCC2=O)cc1,0.120182762
COc1cccc(S(=O)(=O)N2CCOC(c3c(C(N)=O)sc4ncccc34)C2)c1,1.582519144
C#CCNC(=O)Cc1coc2cc(OC)ccc12,-0.189636069
Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C,0.116120914
CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1,-0.099405474
O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1,1.797597142
CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,1.040780099
Cc1noc2ncnc(N3CCCN(C(=O)C4CC4)CC3)c12,1.325711233
Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1,1.33058986
Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2,-0.129793418
O=c1c2sccc2nc2n1CCN(Cc1ccc(F)cc1F)CC2,-0.28509437
O=C(C1CCCN(Cc2cc3c(cc2O)OCO3)C1)N1CCOCC1,0.287881439
O=C(NC[C@H]1COCc2nc3ccccc3n21)c1ccncc1,1.378247677
O=C1CCCN1c1ccc(NCc2ccccn2)nc1,0.118086518
COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F,-0.134166202
Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCC(C)CC1,-0.265177692
Nc1nc2c3ccccc3oc2c2ccccc12,-0.627138293
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,1.931719426
CCCc1cc(C(=O)Nc2ccc(-c3nnc(C)[nH]3)cc2)no1,-0.062985208
Cc1nnc(-c2ccccc2NCc2ccsc2)o1,-0.690710537
COc1cccc(CN2Cc3ccccc3OC3(CCOCC3)C2)c1,-0.277833593
Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)c(C)c1,0.88594296
c1sc(NCC2CCCO2)nc1C12CC3CC(CC(C3)C1)C2,-0.270105482
COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1,-0.136159031
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,1.679480998
Cc1nccc(-c2cccc(NCC(=O)NCC(=O)N3CCCC3)c2)n1,1.637477924
CNC(=O)c1ccc(N2CCCC2)nc1,-0.236228965
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@H](N)C3)c12,2.105542202
COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,1.592504602
CS(=O)(=O)CCNc1ccc2ccc(F)cc2n1,-0.186076864
O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.682172588
NC(=O)CN1CCC(Oc2cccc(F)c2)CC1,-0.265089433
O=C1NC2(CCCCC2)C(=O)N1Cc1csc(-c2ccccc2)n1,0.061780698
CCN(CC)C(=O)c1ccc(NC(C)=O)cc1,0.290552817
Cc1ccnc(Oc2cc(N)ccc2C)c1,-0.266029924
CCc1cc(CNC(=O)NC2CCN(CC3CCCCC3)CC2)on1,1.425657377
O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O,0.918286406
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,0.444209915
CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C(C)(C)C)C3)c2n1,1.536782223
Cn1cncc1CCNC(=O)[C@H]1CC1(C)C,0.915507491
COc1cccc(Cc2nc3sc4c(c3c(=O)[nH]2)CCSC4)c1,0.010456454
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@H]1O,0.781848009
O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1,-0.306403185
Cc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cc1,-0.117016833
O=c1c2ccccc2nc2n1CCN(Cc1ccc(F)cc1)CC2,-0.326625091
Cc1nn(C)c(C)c1CCC(=O)N1CCN(C)Cc2ccccc21,1.661297124
CS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(F)cc2)CC1,1.547709091
COc1cc2cc3c(nc2cc1OC)OCCN(C1CCCCC1)C3,0.113354605
O=c1cc(CN2CCCCc3ccccc32)[nH]c2ccnn12,0.831332067
CN1CCC(n2ncc3[nH]c(-c4ccc5ccccc5c4)nc32)CC1,1.141719792
CCCNC(=O)CSc1nc2cc(C)ccc2[nH]1,0.321696901
C[C@@H](NC(=O)N1CCC2(CCN(C)CC2)C1)c1ccc(F)cc1,0.241698225
CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C,-0.112926587
O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1,-0.041064212
O=C(NC1CCCC1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1,0.301885484
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)c2ccccc2-c2ccccc2)n1,1.815801884
Cc1c(C(=O)NC2CCN(CC3CCCCC3)CC2)cnn1C,0.833956602
Nc1nncc(-c2ccccc2OC(F)F)n1,-0.149584138
Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl,0.886108359
Cc1cc(N(C)C)nc(N(C)Cc2csc(C)n2)n1,-0.199490063
CCn1c(SC)nnc1C1CCN(C)CC1,0.872226914
COc1ccnc(N2CC(n3nc(C)cc3C)C2)n1,-0.183853574
CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC,0.876701694
Cn1nccc1CC1CCN(C2CCCC2)CC1,-0.026771289
Cn1nc(CNC(=O)C2CCC2)c2ccccc21,-0.179136093
CC1(c2nnc(-c3ccc4c(c3)OCCO4)o2)CCOCC1,-0.129831132
CON(C)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1,-0.358821555
O=C(NCCc1cnn(-c2ccccc2)c1)N1CCC1,0.128602223
c1cc(-c2nnc(NCc3cncs3)o2)ccn1,0.27875449
Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,0.905416423
COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1,-0.285014664
O=S(=O)(c1cccnc1)N1CCC2(Cc3ccccc3C2)C1,-0.202413354
COc1ccc(C)cc1-n1ccc(C(=O)NC(C)C)n1,-0.263596755
Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,-0.021923053
COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,-0.08728967
O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCC(n2cccc2)CC1,-0.156295413
O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1,0.116376658
CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1,0.888183217
Cc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cc(C(C)C)n1,-0.174330029
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1,0.049409304
CNC(=O)c1cccc(Cn2nnc(-c3ccccc3Cl)n2)c1,0.96991259
CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1,0.681315546
Cc1cc(Nc2nnc(C)s2)cc(C2CN(C(=O)c3c(C(C)C)noc3C)CCO2)n1,1.734720613
O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1ccc3[nH]nnc3c1)CC2,1.660602169
O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1,0.448797935
O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12,0.317118353
Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1,0.44955787
Oc1cccc(/C=C/c2nc3ccccc3o2)c1,-0.716630604
Cc1nnsc1CN(C)c1ccc2cc[nH]c2n1,-0.226993894
COc1cccc(CNc2ncc(-c3ccccc3)n2C)c1,-0.268292975
Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,-0.186811859
CCCn1cnnc1CN(C)Cc1ccc(C(F)(F)F)nc1,1.372585899
COc1ncnc2c1CN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2,0.846931076
O=c1c2cnccc2ncn1Cc1ccc2c(c1)CCCO2,-0.140182219
Cc1nc(N2CCOc3ccccc3C2)c2cnn(C)c2n1,-0.289829653
CC(C)c1nnc(CNc2ncc(Br)cn2)n1C,0.642695019
COCCc1nc(-c2cnc(C3CC3)nc2)n(Cc2ccc(F)cc2)n1,0.17797598
Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cn1,1.36590355
C1CCC(OCc2noc(C3CC3)n2)CC1,-0.053557685
Cc1cc(C(=O)N(C)C2CCSCC2)c(=O)n(C)c1C,1.591150042
COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3F)c3nc(C)nc(C(N)=O)c32)cc1,0.164345342
O=C(NC1CCCC1)c1cc(C2CC2)nc2ccccc12,-0.158033288
CC(C)CCN1CCc2nc3cc(C4CC4)nn3c(O)c2C1,0.956787224
CN(CCc1ccccc1)C(=O)CC#N,-0.17635555
Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1,-0.056250511
Cc1cc(NC(=O)CN(C)CCOc2ccccc2)on1,-0.287707528
CC(C)Oc1cccc(C(C)NC(=O)c2ccnc(-n3cncn3)c2)c1,0.257742396
Cc1nc(NCc2scnc2C)n(C)n1,0.623948691
Cc1ccc(OC[C@@H](O)[C@H](C)NC(C)C)c2c1CCC2,0.140166782
NC1CCCC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1,0.830097307
CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3)c2C1,2.035451507
CN(C(=O)C1CCN(c2ncccn2)CC1)C1CCCCCCC1,-0.070580205
CC(=O)c1ccc(OCCCCN2CCCC2)cc1,-0.048176502
CCN(CC)C(=O)N1CCCN(C(=O)N(CC)CC)CC1,0.654039339
CCC(C)(C)N1CCN(C(=O)Nc2cnn(CC(C)C)c2C(F)F)CC1,0.610184113
Cc1cnn(Cc2nnc(-c3ccccc3)s2)c1,-0.25685021
Cn1cc(CCNc2cncc(Br)c2)cn1,-0.184039547
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,-0.306550112
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1,0.786160947
NC(=O)CCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1,1.042049325
CCc1cnc(CN2C(=O)NC3(CCC3)C2=O)o1,0.560077673
Cc1cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ncn1,-0.115777617
OCCCCCn1cc(-c2ccccc2-c2ccco2)nn1,0.035576922
Cc1cccc(NCC2CCN(C(=O)c3ccccc3)CC2)n1,0.073135539
CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1,1.31340841
O=C(CN1CCc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1,1.749252026
Cc1cc(C)c(NC(=O)Cn2nnn(-c3cccs3)c2=O)c(C)c1,-0.131889511
CN(Cc1cnc2ccccc2n1)S(=O)(=O)N1CCCCCC1,-0.207431873
Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,-0.471489026
Cc1cc(F)ccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21,-0.140626154
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,0.839066386
CC1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1,-0.082956715
Cc1cc(C)n(-c2cc(Nc3ccccc3C)ncn2)n1,-0.310735509
O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1,-0.145249698
COc1cncc(-c2ccnc3[nH]ccc23)c1,-0.173164351
COc1ccc(-c2cc(C(C)(C)C)nc(-c3ncccn3)n2)cc1,0.085830606
COc1ccc(CNCc2cccc3ccccc23)cc1,-0.346785399
Clc1ccc2c(NCCN3CCOCC3)ncnc2c1,0.135542858
Cc1[nH]nc(CCC(=O)NCCCOC2CCCC2)c1C,1.158067959
Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1,1.62335555
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,2.05650206
Cc1nc(N(C)C)cc(C2(C)CCNCC2)n1,1.248950777
Cc1nccc(NC(=O)c2ccncc2Cl)c1Cl,-0.137282978
c1cnc(NCc2cccc(-c3cccnc3)c2)nc1,-0.243569743
CSc1ccccc1S(=O)(=O)NC1CCC(CN(C)C)CC1,0.950094512
O=C(Nc1ccc(Cl)nc1)NC1CCN(C2CCCC2)CC1,1.319634571
O=C(NN1CCOCC1)c1ccc(Cl)c(Cl)c1,-0.160548299
O=C(NCc1cccnc1)c1sccc1-c1ccccc1,0.042220849
CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1,1.529299026
O=C(NCC1CCC1)c1ccc(-n2ccnc2)nn1,-0.210450577
Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,0.089413622
CNC(=O)c1ccc(N2CCCc3cc(OC)ccc3C2)nn1,-0.052542282
CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O,0.182053466
c1ccc(Nc2nc(N3CCNCC3)nc(N3CCOCC3)n2)cc1,1.635874511
c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1,0.110744594
Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCCCC3)cccc2c1=O,1.042563868
Fc1ccccc1CN1CCN(c2ncccn2)CC1,-0.144563043
COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,-0.322058297
Cc1cc(NC(=O)CCc2cnn(C)c2)c2ccccc2n1,0.885132227
Cc1ncccc1CNc1nnc(C(C)(C)C)s1,0.107334349
CN(C)C(=O)OCCN1CCC(c2c[nH]c3ncccc23)CC1,0.806097056
c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1,1.204901305
CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O,1.07969281
c1cnc(N2CCC(Cc3ccncc3)CC2)nc1,-0.240321893
Cc1ccc(C)c2nc3c(cc12)CNCCO3,-0.279677737
COc1ccc(NC(C)=O)cc1NC(=O)CN(Cc1ccccc1)C(C)C,0.344454085
CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1,1.678142919
Cc1cn[nH]c1C1(C)CCN(Cc2cnn(C)c2)CC1,1.354339972
N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,1.414640239
CC(C)C(=O)N1CCn2nc(CNC3CCc4ccccc4CC3)cc2C1,1.433542991
c1ccc(-c2cc3c(N4CCC(c5ncc[nH]5)CC4)ncnc3s2)cc1,1.249256335
O=C(NCc1cnn2cccnc12)c1ccccc1-n1cnnc1,0.687780798
CN(Cc1ccccc1Br)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0.99858606
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,2.08709309
CCn1ncc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c1C,1.194472464
O=C(O)CCn1c2ccccc2c2ccccc21,-0.092206169
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1,1.900949917
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.497484847
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1,1.780028125
COc1cccc(Cc2cnc(N)s2)c1,-0.173164884
N#CC1(C(=O)NCC2(C3CC3)CC2)CCCCC1,-0.146788279
CCCc1nn(CCCN2CCCCC2)c(=O)o1,-0.26570447
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,1.790315225
CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1,0.162790592
Cc1ncc(CCN2C(=O)NC3(CCCC3)C2=O)s1,1.959178514
Cc1nccn1CCNC(=O)C(C)(C)C,0.814325177
O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1,-0.15097669
O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC1,-0.181195641
CCN1C(=O)CC[C@H](C(=O)N2CCc3cc(F)cc(C)c3C2)[C@H]1c1ccncc1,1.71058657
CSC1(CNC(=O)N2CCC=C(c3ccccc3)C2)CCOCC1,0.207215155
COCCNc1ncnc2ccsc12,-0.148292612
N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,1.460471604
CCN1CCN(S(=O)(=O)c2c[nH]c(C(C)C)n2)c2ccccc21,1.305650441
CC1CCC(N(Cc2nnc(C3CCC3)o2)C2CCC(O)CC2)CC1,0.307223631
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1,0.688883995
Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,0.283241731
O=C(Nc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,0.086102017
Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)C(C)C)CC2)on1,1.481722098
CC(=O)Nc1ccccc1OCCOc1ccc(Cl)cc1,-0.42882913
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,-0.1854514
Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.426521873
O=C(NCc1cc(F)cc(F)c1)c1ccccn1,-0.143194689
O=C([C@@H]1CCCN1C(=O)NC(c1ccccc1)c1ccccc1)N1CCCCC1,1.429110514
COc1nc(C)nc(N(C)Cc2nccs2)c1C,-0.33100967
Cc1ncsc1-c1cncc(CC2CCCN(C)C2)n1,-0.013310983
Cc1nc(CNC2CCN(C(=O)C3CC3)CC2)cs1,0.53516773
Cc1cc(C)c2[nH]c(C(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)c(C)c2c1,0.689099455
COCCS(=O)(=O)N1CCC2(Cc3ccccc3C2)C1,-0.234128823
CCc1nc(CN2C(=O)COc3ccc(F)cc32)cs1,-0.162685448
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,0.534421785
Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1,-0.042964735
Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2,0.526412693
Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1,-0.500810854
Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1,0.79950237
CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12,-0.01346576
Cc1cccc2ncn(CCc3ncc[nH]3)c(=O)c12,0.808782881
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)s1,-0.358925859
CC(=O)NCCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1,0.9163842
C#CCNC(=O)CCc1c(C)nn(C)c1C,0.901164925
O=C(O)c1cccc(N2CCC(Oc3ccc(Cl)cc3)CC2)n1,-0.148342725
O=S(=O)(N1CCOCC1)N1CCN(Cc2ccccc2F)CC1,-0.018596026
CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1,1.860187073
c1cc2cc[nH]c2c(CC2CN(C3CCCC3)C2)n1,0.505965058
O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1,-0.303502659
Cc1cccc2sc(NC(=O)C(C)(C)C)nc12,-0.453662568
CCc1[nH]nc(NC2CCN(C(C)C)CC2)c1C,1.136492655
Cc1nc(CC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc(NC2CCCC2)n1,1.572649086
Fc1ccc(CNc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,-0.504341318
Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1,-0.314483137
Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1,-0.054667172
CC#CCNc1ccc(-n2cnnn2)c(C)c1,-0.229335003
CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O,-0.081098938
Cn1ncc2c(Oc3cccc(Oc4ccccn4)c3)ncnc21,-0.172614085
Cc1ccc(CN)c(-n2cc(Cl)cn2)n1,-0.401765315
CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C,1.210249742
O=C(NCCCn1ccnc1)N1CCC12CCC2,1.48499963
Fc1ccc(F)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,-0.190428001
Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,1.492225181
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,-0.290368309
Cc1nc(NCc2sccc2C)n(C)n1,-0.099528411
CCC(=O)Nc1ccc(F)c(NC(=O)N2CC=C(C)CC2)c1,0.129375494
O=C(Cc1ccccc1F)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1,-0.017473604
CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1,-0.179519971
Cc1cccn(Cc2cccc(C#N)c2)c1=O,-0.16137005
O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1,1.892529781
Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1,-0.747631142
Cc1cc(C(=O)NCC2CC2)n2nccc2n1,-0.239621606
Cc1nnc2ncc(-c3cccc(-c4ccnn4C)c3)cn12,-0.03202529
O=C(c1ccncc1)N1CCC(c2cnccn2)CC1,0.432555455
COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,-0.253640431
O=c1cc2c(n[nH]1)-c1cnc(N3CCCC3)nc1CC2,-0.126039331
CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCN(C)C)ccn3n2)cc1,1.937869495
CC(C)(C(=O)NCc1ccccn1)c1ccccc1,-0.133202618
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12,1.087935966
Cc1ccc(C(N)=O)c(OCc2c(Cl)ccc3cccnc23)c1,-0.429085816
CCc1cnc(CNC(=O)N2CCC(n3cncn3)CC2)s1,1.392465549
CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N,-0.228504787
c1ccc2c(c1)CN(c1cnc3ccccc3n1)CCN2,-0.267526541
CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1,0.007508291
Cn1cc(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)ccc1=O,-0.123931927
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,0.485783711
Cc1cc(C)n(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n1,-0.1875223
O=C(CN1CCc2ccccc21)N1CCNC1=O,-0.1428735
Cc1nc2ncc3c(n2n1)CC(C)(C)CC3=O,-0.08929978
c1ccc2nc(NCCn3ccnc3)cnc2c1,0.543493875
CNC(=O)c1cnc(/C=C/c2csc(-c3cccs3)n2)s1,-0.28333235
c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1,1.397408894
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,1.679829195
NC(=O)Cn1ccc(-c2ccccc2)n1,-0.101364107
CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1,0.937779221
CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,1.020657691
Cc1cccc(C(=O)NCC#Cc2ccccc2)n1,-0.375403905
COc1cccc(-c2nc(C(=O)O)cs2)c1OC,-0.038317043
Cc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1,0.439029601
Cc1sc2ncnc(OCC(=O)NC3CCCCC3)c2c1C,0.200833378
CCOc1ncccc1-c1cc(Cl)ccc1O,-0.225338528
O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1,0.074966071
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12,0.045762916
Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2F)nc1,0.156199899
O=c1c2cccnc2ncn1[C@H]1CCN(Cc2ccccc2)C1,-0.11026627
Cn1ccnc1-c1noc(NCc2ccccc2)n1,0.082553411
C[C@@H](NC(=O)c1cc(Br)c2c(c1)OCCO2)c1cn(-c2ccccc2)nn1,0.541673943
CC(C)n1cc(CN2CCC(c3nc(N(C)C)no3)CC2)cn1,0.251795627
C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,1.702945721
C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2,-0.471818046
COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,0.385070919
Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1,1.451052046
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,1.628257674
Cc1cccc2cc(C(=O)NCCCn3nnc4ccccc43)n(C)c12,-0.05258446
CNc1ncc(CN(C)CCN2CCCCC2)cn1,0.053952319
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,-0.371574385
O=C(c1ccccc1N1CCOCC1)N(Cc1ccccn1)C1CCCCC1,0.50030563
Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1,-0.339554181
Cc1ccsc1C(=O)NCc1ccc2c(c1)OCCCO2,-0.235206692
CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,0.117134507
Cc1cnc(-c2nc(NCc3ccccn3)ncc2-c2onc(C)c2C)cn1,1.027719687
COc1cccc(C(=O)Nc2nccs2)c1,-0.250236636
CCNc1ccnc(N(C)Cc2nc3ccccc3n2C)n1,0.107651415
CC(C)N(C(=O)Cn1cccc2cc(-c3ccco3)nc1-2)C(C)C,0.257266321
Cc1cc(Br)cn(Cc2ccc(C#N)cc2F)c1=O,-0.190787233
CNC(=O)Cn1ccc2cc(OC)ccc21,-0.177851664
COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1,1.623797163
Cc1ccccc1-n1nc(C(C)(C)C)cc1N,-0.216533336
Cc1cc(NC(=O)C2CCN(c3ccncc3Cl)CC2)no1,-0.340174632
N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1,0.266680982
O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2,0.428984291
CCCCOc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1,-0.128857507
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1,-0.126037772
CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,2.033209193
Cc1cnn(CC2CC2)c1NC(=O)/C=C/c1ccccc1,0.42737916
O=C(O)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1,0.043713514
CN(CCc1ccccn1)c1cnc2ccccc2n1,-0.193864874
Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,0.285216624
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1.460944843
CN1C(=O)COc2ccc(NC(=O)CCN3C(=O)COc4ccc(Cl)cc43)cc21,0.968937645
O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NCCc1c[nH]cn1,1.538570872
CCc1ccc(CNc2nncs2)o1,-0.176716425
Cc1cc(C)nc(NC(=O)N(C)C2CCC2)c1,-0.298486671
O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1,0.429082233
N#CCN1CCC(CNC(=O)c2c(F)ccc(F)c2F)CC1,0.246213181
C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1,1.907324282
CC(C)N(C(=O)Cn1cccc2cc(C(F)F)nc1-2)C(C)C,0.607110617
Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1,-0.261874717
CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1,-0.247169416
Cc1nnc(NCc2cccnc2)c2ccccc12,0.815470966
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,2.167317335
COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(OC)c1,-0.262384759
O=C(NC12CCCC1NCC2)c1ccc(-c2cn[nH]c2)cc1,0.359673594
Nc1ccnc2ccc(Oc3ccccc3)cc12,-0.313756709
O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1,-0.024701654
Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1,0.350353677
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,0.12433539
CCN(CC)C(=O)N1CCC(C(=O)O)CC1,0.644040283
CC(=O)Nc1ccnn1C1CCN(Cc2ccccc2C#Cc2ccccc2)CC1,1.423183384
CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1,0.535780026
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,1.859838654
Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1,-0.135369281
CCn1ncc(CN(C)C(=O)c2ccc(-c3nc(C)cc(C)n3)cc2)c1C,0.61899364
Cc1oc2ncnc(NCc3cc(F)cc4c3OCOC4)c2c1C,-0.257526027
Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1,-0.05975549
CCN(CC)CCCNc1ncc(-c2cc(C)no2)c(-c2ccco2)n1,1.242365666
Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,1.367693231
Cc1cccc(-c2ncc(CNCc3ccccc3-n3cccn3)cn2)c1,-0.22676709
C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,2.209515015
COc1cccc(Oc2ccc(NC(=O)CN3CCOCC3)cn2)c1,0.099768195
COc1ccc(Cl)cc1-c1cccc(C(=O)NCCN2CCCC2=O)c1,0.778875677
Cc1n[nH]c(C2CCN(C(=O)NC3CCN(c4ccc(F)cc4)CC3)CC2)n1,1.360741409
Cn1cnnc1NC(=O)c1cnn2c1CCCC2,0.596126048
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1,0.834777639
O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O,0.228853446
CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCCC1,0.913538362
Clc1cccc(-c2nnc(Cn3cnc4ccccc43)o2)c1,-0.062260208
CNC(=O)CN(C)c1cccc(F)c1C#N,-0.131891955
CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,0.076390223
COc1ccccc1-n1cc(CNC(=O)N(C)Cc2c(C)nn(C)c2C)cn1,1.738181246
Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1,-0.088232122
NCc1cccnc1OCc1ccccc1,-0.362579015
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,1.705643909
Cc1noc(C)c1CSC(=N)N1CCOCC1,0.084377165
CCc1ccccc1-c1cn(CCc2cnccn2)nn1,-0.106077702
Cc1cccc(OC2CN(C(=O)Cn3c(C)nn(-c4ccccc4)c3=O)C2)c1,-0.00284007
CN(C)CCSc1nnnn1-c1ccc(Br)cc1,-0.36159687
COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,0.097722674
CCC(CC)NC(=O)c1ccc2ncsc2c1,-0.278100764
C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,1.380963849
O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)c(F)c1,-0.269702741
O=C(NC1CCNCC1)c1ccc2[nH]ncc2c1,-0.62168634
O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2,1.63583788
CC(C)c1noc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1,0.497094795
Nc1ccc2[nH]c(CCc3ccccc3)nc2c1,0.102569807
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,-0.228849086
Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1,-0.06221257
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)COc3ccccc3)C2)n1,1.190256515
Cc1nc(NCc2cn(C)nc2-c2cccs2)n(C)n1,1.104002166
CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1,-0.325979623
CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,1.595322614
CN1CCC(Cc2cccc(-c3nccs3)n2)C1,0.066119855
O=C(Nc1ccc(Cl)cn1)C1(c2cccc(Cl)c2)CC1,-0.241303092
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,-0.170444289
CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1,0.276113023
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,0.867508889
CN1CCC(OC(=O)Nc2ccc(Cl)c(Cl)c2)CC1,-0.400703495
Cc1ccccc1CSc1ccc(-c2ccccn2)nn1,-0.229703444
CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1,1.007906841
O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,-0.079886201
COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)cn1,-0.227776593
CC(C)Cc1ccccc1CNCc1ccc2[nH]cnc2c1,0.860477934
COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1,-0.02430358
Cc1nc(CCN2C(=O)NC(C)(C)C2=O)cs1,0.664060367
Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1,0.753265967
CCN(C)S(=O)(=O)N(C)Cc1cnc2ccccc2c1,-0.181920363
COC(=O)Nc1ccc(Oc2nc3ccccc3o2)cc1,-0.264923712
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1,0.342813808
Cc1cc(C(F)(F)F)nc(CCNC(=O)N(C)Cc2ccncc2C)n1,1.71623843
Cc1ccc(-c2csc(CC(N)=O)n2)cc1C,-0.123627652
CS(=O)(=O)NCCN1CCc2c(Cl)cc(Cl)cc2C1,-0.150743485
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCCC(c2nc3ccccc3o2)C1,1.177654303
COc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC,0.518255516
N#Cc1ccc(COc2cnc3ccccc3n2)cc1,-0.295145344
CCCN(Cc1ccccc1)C(=O)CC1(N)CCC1,1.074962623
CCc1nc(CN2CCC(=O)Nc3cc(F)ccc32)n[nH]1,1.167842791
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,2.281582606
CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21,0.656606993
CCN(CCO)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,1.494803466
NC(=O)CC1CCN(c2ncccn2)CC1,0.004284882
CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1,0.586423039
O=C(NC1CC1)c1cccc2cccnc12,-0.149763696
N#Cc1cccnc1NCCc1ccc(F)cc1,-0.285026975
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,2.305351369
NC[C@H]1CC[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)O1,0.055069832
Cc1n[nH]c2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,2.06178259
CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC[C@@H]2O)CC1,1.577937842
C#CCOc1ccc(OC)cc1C(N)=O,-0.144326242
Cc1cc(-n2ccnc2)ccc1C(=O)O,-0.379437212
OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1,-0.051336056
N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,0.687865037
CSCc1csc(NC(C)=O)n1,-0.199939732
COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,1.583412111
COC1(c2nc(Cc3ccccc3)no2)CCN(Cc2ncccc2Cl)CC1,-0.11911846
CCNC(=O)N1CCC2(CCc3ccccc3O2)CC1,-0.132461438
Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O,0.919097519
CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2,0.81876548
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.72516
O=C(c1cnc(-c2ccccc2)s1)N1CCOC2(CCCC2)C1,-0.236323332
Cc1cc(CCCC(=O)NC[C@H]2CC[C@H](c3ccc(C(N)=O)c(C)n3)CC2)ccc1F,1.522262379
Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1,-0.252621639
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,0.027366981
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,1.352465131
Cc1csc2nc3n(c(=O)c12)CCNCC3,-0.1634145
COc1ccc2nc(C)nc(NCc3ncc(C)o3)c2c1,0.141299447
Cc1cccc(OC[C@@]2(O)CN(C[C@]3(O)CC[C@@H](C(C)(C)C)CC3)CC[C@@H]2O)c1,0.122760221
O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1,-0.351261156
CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,1.321795214
Cc1cccc(NCCc2cc(F)cc3c2OCOC3)n1,-0.426916303
Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1,-0.143531099
Cc1nccc(N(C)Cc2ccc(N)nc2)n1,0.64210271
O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1,-0.242495993
Cc1ncccc1CNc1ccc(CC#N)cc1,-0.272827623
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,0.035279562
Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,0.353495036
COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O,1.244487404
CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1,-0.273671847
COc1ccc(N2CCCN(CC3CCN(C(=O)C4CC4)CC3)CC2)cc1,0.047440831
Cn1c(=O)n(Cc2cccnc2)c(=O)c2ccc(C(F)(F)F)nc21,-0.190345096
Cc1nsc(NCc2cncs2)n1,-0.165109904
O=C(OCc1cc(Cl)ccn1)c1ccc2[nH]c(C(F)F)nc2c1,0.136450452
Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1,0.160342886
CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,0.206569302
COc1ccc(CNC(=O)c2nnn(-c3ccc(OC)cc3)c2N)cc1,-0.290216126
O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1,0.40853374
CC1=C(Br)CN(CCc2nc3ccccc3c(=O)[nH]2)CC1,-0.067739612
CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,1.02666239
Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,-0.16098287
CCCN(C)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.965645119
CONC(=O)c1c(C)nn(C)c1Cl,-0.061346799
CN(C)CCN(Cc1ccccc1)Cc1ccccc1O,-0.075697873
CN1CCc2ccc(C(=O)NCCC(=O)Nc3cccnc3)cc21,1.637796544
N#Cc1ccc2nc(NCCn3ccnc3)ccc2c1,0.679084705
O=C(Cn1cc(NCc2cccc(Cl)c2)cn1)N1CCOCC1,0.627160407
CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1,1.488598503
Cc1ccc(-n2nc(NCc3cnn(C)c3)cc2C)cc1,-0.138195062
CCn1nccc1CNc1nnc(-c2ccc(OC)cc2)o1,0.277277296
CC(=O)NCCCOc1ccc(CN2C[C@H](Oc3cccc(C)c3)[C@@H](O)C2)cc1,1.493918028
C#CCNC(=O)c1cc(C(C)C)nn1CC,-0.067999286
Cc1nnc(-c2ccccc2-c2ccc(O)cc2)s1,0.115193201
O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1,0.370992271
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,0.854190841
CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,-0.640244847
CCOc1ccccc1CNCCc1c[nH]c2ccccc12,0.524248505
COCCCNc1nnc(-c2ccncc2)s1,-0.184477522
COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1,0.894896297
CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,0.789322338
CN1CCCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1,0.046589828
COCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,-0.331867817
CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1,-0.092968122
O=c1c2cc(OCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2,-0.013535695
CCC(=O)N(C)c1ccccc1C(=O)O,0.10619339
CCCNC(=O)C1(NCc2cncnc2)CCCCC1,0.872573729
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,0.291741868
Cc1ccc(C(=O)NCC#Cc2ccccc2)cn1,-0.237227233
COc1ccc(NC(=O)c2snnc2C)c(OC)c1,-0.283477722
CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1,1.015286735
CCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,1.074830752
Cc1cc(C)cc(C(=O)Nc2c(C#N)cnn2C)c1,0.040632094
Cc1ccc(O)c(CN2CCC(c3nc4ccccc4o3)CC2)n1,-0.162221132
Cc1noc2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12,-0.291178559
Cc1ccc2oc(C(=O)N3CC[C@H](O)[C@@H](N4CCOCC4)CC3)cc2c1,0.3902836
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,1.857173854
O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1,-0.137266472
OC1(Cc2nc(-c3ccsc3)no2)CCCCC1,-0.248938191
Cc1cnn(CC(=O)NCCCn2cc(Cl)cn2)c1,0.369783937
COc1ccc(-c2nn(C)c3ccccc23)c(OC)c1OC,-0.288078559
CNC(=O)CCc1nc(-c2ccccn2)no1,0.019773726
O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1,0.377835025
Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,-0.187734151
NC1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1,0.424406159
Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,1.299195077
COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,0.03929184
Cc1nccn1-c1cncc(N2CCN(CC3CCCC3)C(=O)C2)n1,0.841346765
Clc1ccc(CSc2nc(-c3ccccc3)c[nH]2)cn1,-0.206768914
CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,0.087945428
Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1S(=O)(=O)N(C)C,0.160011797
Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC(S(=O)(=O)C(C)C)CC1,1.165457253
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,0.850877323
CSc1ccc(C)c(C(=O)NCCN2CCC(C)CC2)c1,-0.075309863
Cc1cccc(C(=O)N(C)CCc2cnccn2)c1,-0.0971457
COC(=O)[C@@H]1C[C@H](O)CN1CCc1ccccc1F,-0.138984766
Cn1cc(NC(=O)c2cnn3cccnc23)c(C2CCCCC2)n1,0.089584264
CN1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)CC1,0.713042212
CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1,0.473527956
CCS(=O)(=O)N(C)c1ccc(N(C)C)cc1,-0.237408633
O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,0.18754419
COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1,0.133088451
O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1,-0.057671611
Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,-0.137057832
COc1cc(CN2CCC(C(=O)N3CCOCC3)CC2)ccc1C,0.463168066
CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1,0.876292366
C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1,-0.095595312
COc1ccc2nc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1,-0.333575366
CN(C)C1CN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1,0.069382959
O=C(NCCc1ccccc1)c1cnccn1,-0.216967101
CCc1cc(-c2ccc(OC)c3nc(C)ccc23)nc(N2CCOCC2)n1,0.050426158
OCCN1CCC(c2ccncn2)CC1,-0.211067313
O=C(CNc1cc(N2CCCC2=O)ccc1F)N1CCCCCC1,0.428547763
Fc1cccc(CCNCc2cc(-c3ccccc3)cn3nnnc23)c1,-0.148734639
CN(CC(=O)Nc1cc(F)cc(F)c1)c1ccnc(C(N)=O)c1,1.088930526
NC(=O)c1cccc(Cn2cnc3c(oc4ccccc43)c2=O)c1,1.142746197
CN1CCN(C(=O)C2(NC(=O)c3ccc(C(F)(F)F)cc3)CCCC2)CC1,1.934414346
CN(CCO)C(=O)c1ccc(-c2cccc(C(F)(F)F)n2)cc1,0.181285996
c1ccc(OCCN2CCN(c3ncccn3)CC2)cc1,-0.272813242
Cc1cc2ccccc2n1CC(=O)N1CCc2ccc(O)cc2C1,0.412600705
CCn1nc(CNC(=O)C2CCOCC2)c2ccccc21,0.451315881
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O,1.788301402
Cc1nccc(-c2cccc(NCC(=O)N(C)c3ccccc3)c2)n1,-0.015985752
Cc1cccc(-n2c(S)nnc2CNc2ccc(F)cc2)c1,0.388004477
CN(c1ncc(F)cn1)[C@H]1CCCNC1,-0.358805917
CCCC(=O)N1CCC(c2cccc(C)n2)CC1,-0.241217394
O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,-0.168890367
O=c1c2c(C(F)(F)F)cccc2ncn1CCc1ncc[nH]1,1.19173538
Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12,0.931334559
Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccccc2)CC1,0.312935576
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,1.802269168
Cc1nc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2s1,-0.164551611
Cc1ccc(C)c2c(O)cc(CN3CC(c4ccccn4)C3)nc12,0.623052015
Cc1ccc(-c2nnc([C@H]3CCN(Cc4cc5ccccc5o4)C3)o2)cc1,-0.168201762
COCc1ccccc1COC(=O)c1ccc(C)nc1,-0.216392771
O=c1c2ccccc2cnn1Cc1cccc(OCC(F)(F)F)c1,1.554997835
COc1ccccc1-c1nc(C(=O)O)cs1,-0.1878426
OCCC1(CNc2ncc(Br)cn2)CC1,-0.171137815
C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,0.382653147
CC1(C)CCCN1C(=O)c1c(F)cc(C#N)cc1F,-0.178464795
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,0.560940782
CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1,0.412682232
Clc1cc2ncc(-n3ccnc3)nc2cc1Cl,-0.314355198
CC(=O)Nc1ccccc1CN1CCC(c2nnc3ccccn23)CC1,1.693076039
CCC(CC)NC(=O)c1cc(C)nc2onc(C)c12,0.128494074
Cc1n[nH]c(C)c1CCC(=O)N1CCOCC1,1.129089131
CN1CCc2nc(NC(=O)c3cncn3-c3ccccc3)sc2C1,1.306726149
CCN(C(C)=O)c1ccc(C)cc1C(=O)O,-0.063427454
COCC(C)(C)C(=O)N1CCCC2(CCNCC2)CC1,0.634517175
COc1cc(CN2C[C@H]3CCc4c(nc(C)[nH]c4=O)[C@H]3C2)cc(OC)c1OC,1.676461299
Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1,0.089200998
Cc1cc(C)c(-c2csc(CC(N)=O)n2)cc1C,-0.08019589
O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2,-0.003288903
CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1,1.44974353
CCOCC(=O)Nc1cccc(CN2CCCC2)c1,0.363116742
Cc1ccc(-n2ccnc2-c2ccoc2)c2cccnc12,-0.024086312
Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1,-0.513764384
Cn1cc(CNc2ncccn2)c(C(C)(C)C)n1,-0.043409666
CC(C)Cc1n[nH]c(-c2ccc(N3CCN(C)CC3)cc2)n1,0.526275964
COc1ncccc1CNc1ncnc2c1cnn2C,-0.01443175
Cc1c[nH]c(C(=O)NCC2(N3CCCCC3)CCCC2)n1,1.306649068
CCN(C(=O)N1CCC(OC2CCOCC2)CC1)C(C)C,-0.117193924
Cc1n[nH]c(C)c1Cc1ccc(NCCC(C)C)cc1,-0.214508692
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCOCC1,-0.22517712
O=C(NCC1CC1)c1cncn1-c1ccc(F)cc1,0.099239887
O=C(Nc1ccn(CC(F)F)n1)NC1CCN(C2CCCC2)CC1,1.540839973
Cc1csc(NC(=O)CCc2ccncc2)n1,-0.057438597
COc1cc2c(cc1NC(C)=O)oc1ccccc12,-0.421464393
COCC(=O)Nc1ccc(C)c(NC(=O)[C@H](OC)c2ccccc2)c1,0.446935164
Cc1nnc(COc2cccc(-n3ccnc3)c2)n1C1CC1,1.363985223
Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21,1.682981334
COc1ccc2nc(C)nc(N3CC(O)(c4ccc(F)cc4)C3)c2c1,0.587329548
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3cccs3)C1)CC2,0.986771734
CCOC(=O)c1ccc(N2CCSCC2)nc1,-0.509552116
CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O,0.65761908
C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1,-0.135635396
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2,-0.626596991
Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1,-0.304714972
O=C(CCc1cc2ccccc2o1)N1CCN(c2cnccn2)CC1,-0.201650351
Cc1ccc(C(=O)C(=O)Nc2c(C)nn(C)c2C)cc1,-0.210777295
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O)N(C)C1,0.400129998
COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2C)c1,-0.19576607
Cc1cc(C#N)cc(N2CCc3c(ncn3CCc3ccccc3)C2)n1,0.086553659
N#CCCN(c1ncnc2sccc12)C1CC1,-0.146303415
CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1,0.098776106
CCN1CCOC(C(=O)N2CCC(c3cn[nH]c3)CC2)C1,0.545609844
CN(Cc1cccc(C#N)c1)Cc1cnn(C)c1,-0.238437991
Cc1cc(C(=O)N2CCN(C(=O)C3CCC3)CC2)c(O)cn1,1.463210326
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,0.531991235
Cc1cc(C)n(-c2ccc(C(=O)NCc3cccnc3)cc2)n1,0.694670673
Cc1cc(CNC(=O)N(C)Cc2c(C)nn(C)c2C)cnc1C,1.973590617
CCc1cc(NS(C)(=O)=O)n(C)n1,0.405509667
CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O,1.911396248
Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1,0.232412679
Cc1sc(-c2ccccn2)nc1-c1ccc(NC(=O)C(C)C)cc1,-0.204915725
C[C@@]12CCCN1C(=O)[C@H](C1CCCCC1)NC2=O,0.422355471
Cc1ccc2nc(C)c(-c3nc(C)nn3CCO)cc2c1,0.955378496
Cc1[nH]nc(CCC(=O)NCCCOC2CCCCC2)c1C,1.25939762
COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1,-0.18289097
COc1ccc(-c2c(C)n[nH]c2C)cn1,-0.16858531
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,1.714821018
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)=O)cc1,0.0722319
COc1ccccc1/C=C/CN1CCCC2(C1)OCCO2,-0.260083097
Cc1cccnc1CNc1ccc(C#N)cc1F,-0.280988531
COc1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)no2)cc1,-0.366543018
O=C(c1cc(-c2ccc(F)cc2)on1)N1CC[C@H](Oc2ccccc2F)[C@@H](O)CC1,-0.064752219
COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,0.097432972
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,1.39985037
Cc1nn(C)c2ncc(CNc3ccon3)cc12,-0.066466348
CC(C)c1cnc(COc2ccc(Br)nc2)o1,-0.277879675
CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1,0.153630331
COCC1(CNS(=O)(=O)c2ccc3[nH]cnc3c2)CCC1,1.515902572
Cn1c(=O)c2c(ncn2C)n(C)c1=O,-0.073637098
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,1.256879427
Cc1noc(NCc2ccc(F)cc2C)n1,-0.230109065
Cn1c(SCOCc2ccccc2)nnc1C1CC1,-0.243942058
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,0.477269457
O=C(Nc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,-0.405688099
CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(F)cc1,-0.167525621
Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1C,-0.00623067
COc1ccc(-c2ccc(Cn3nc(C)cc3C)cn2)cc1,-0.319760198
CCn1c(C)nc2cc(NC(=O)c3ccc(=O)n(CC(=O)N4CCCCC4)c3)ccc21,0.610390196
Cn1c(=O)c2c(nc3n2CCN3Cc2c(F)cccc2Cl)n(C)c1=O,0.104708268
CCN1CCC(Nc2ncnc3c2cnn3C)CC1,0.603701577
Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,-0.037446911
N#Cc1ccc2nc([C@H]3CCN(C4CCC4)C3)[nH]c2c1,0.644176841
CCSCCC(=O)NCCn1nc(C)c(CC)c1C,0.39658859
Cc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1,0.057701117
Cc1ccc(C2(O)CCN(Cc3cn(C)c4ccc(F)cc34)CC2)cc1,-0.060733051
CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21,0.393728801
COCC1(CNC(=O)c2cc(Cl)cnc2O)CCC1,0.751288733
Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1,0.194436608
CCN(Cc1cnn(C(C)C)c1)C(=O)NCCC(C)(C)OC,1.235613737
COc1cccc(C(=O)NCC(=O)Nc2cccc3c2CCCC3)c1,0.113057749
CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1,1.318948109
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,0.52079863
CC(=O)NCC1CCN(C(=O)c2ccc(C)nc2)CC1,2.112832101
CN(Cc1nc2c(s1)CCCC2)c1cnccn1,-0.239907537
Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C,0.764501538
Cn1ccc(CN2C(=O)c3ccccc3C2=O)cc1=O,0.278115947
CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N,0.005423268
CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1,0.943247431
CN(CC1(O)CCCC1)c1ncccn1,0.105518013
Cc1nc2ncccn2c1C(=O)N(CC#Cc1ccccc1)C1CCCC1,0.287250085
CN1CCC(NC(=O)COc2ccc(C#N)cc2)CC1,0.386546103
Cc1ccc(C2=NC3(CCN(Cc4ccc(F)cc4)CC3)NC2=O)cc1,-0.266457927
O=C(c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1,0.18139049
CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O,0.259009444
COc1nc2c(cc1CNC(=O)N1CCC[C@@H]1CO)C(=O)N(C1CCCC1)C2,1.892889814
Cn1nc(N)c2ccc(Br)cc21,-0.142890907
O=C1c2ccccc2C(=O)N1CCNc1ccc(F)cc1,-0.366969151
O=C(NCC1(N2CCCCC2)CCCC1)c1cnn[nH]1,1.500643395
CC(=O)N1CCC(C(=O)Nc2nccs2)(c2ccccc2)CC1,1.594990506
Cc1csc(Nc2ccc(C#N)cc2)n1,-0.37818485
COc1cccc(O[C@H]2CCN(C(=O)c3cc(-c4ccc(C)cc4)on3)CC[C@@H]2O)c1,-0.141783164
CCc1cc(=O)[nH]c(SCCCCC2CCOCC2)n1,0.047558529
CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1,-0.090177348
CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,-0.086383416
CC(C)c1nccn1Cc1nc2ccccc2[nH]1,1.387782631
C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1,0.692469083
Cn1c(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)cc(=O)n(C)c1=O,0.920418254
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)COC)n1,0.703676119
c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,-0.164163179
COCC1(CNS(=O)(=O)c2ccccc2)CCC1,-0.15743676
CN(Cc1ccc(N)nc1)c1ncccn1,-0.207808196
O=C(Nc1cncc(Cl)c1Cl)c1cccc(-n2cccn2)n1,-1.046978261
CN(C)c1cncc(-c2ccc(S(=O)(=O)N(C)C)cc2)n1,-0.214490823
CC1CCC(CNC2(CCO)CCOCC2)CC1,0.10956357
Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,1.454776177
O=C(c1cccc(Nc2ncccn2)c1)N1CCOCC(Cc2cccc3ccncc23)C1,1.447158031
Cc1ccc(CC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1,0.183366027
COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,0.773781223
O=c1[nH]nc(CCCN2CCOCC2)n1-c1cccc(Cl)c1,1.407861993
CC(=O)NC1CCC(NCCSc2ccc(C)cc2)CC1,1.034395532
CCn1nccc1CNc1ncccn1,-0.227366084
Cc1ccccc1OCCn1c(N)nc2ccccc21,0.183276025
Cc1cc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)no1,-0.142431431
COc1nccnc1N1CCC(C(=O)Nc2cccc(F)c2)CC1,-0.201059001
O=C(O)c1cnn(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)c1,0.021092541
CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1,-0.308459519
CNc1ncc(-c2nc(C3(c4ccccc4)CC3)nn2C(C)(C)C)cn1,-0.002023625
Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1,1.914018895
Fc1c(CN2CCC(c3nnc4ccccn34)CC2)cccc1OC1CC1,0.63268879
Cc1nn(C)c(C)c1NC(=O)CN1CCN(c2nccs2)CC1,1.277060596
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,0.816480119
COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1,-0.290717711
CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1,-0.070807274
CC(C)(C)NC(=O)c1cnc(-c2ccc(Cl)s2)s1,-0.305885734
Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccc(-c2ccn[nH]2)c1,0.456560886
Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1O,1.10674645
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,-0.33775299
O=C(C1CCC1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,0.544452712
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1,1.300759563
Cc1ccc(Oc2ccc(N)cc2)nn1,-0.139655656
COc1ccc(-c2nc(CN3CCC[C@H](O)C3)no2)cc1,-0.075302165
Cc1nc(Cn2ncc3ccccc3c2=O)cs1,-0.166907133
O=C(Nc1nccs1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1,0.80005229
Cc1ccc(C(=O)NCCc2ccc(F)cc2)o1,-0.291211208
CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1,-0.222648727
CN(C)c1cncc(-c2ccc(C(=O)NC(C)(C)C)cc2)n1,-0.156792413
CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1,-0.158067643
Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1,0.515329951
COCc1ccc(SCC(=O)NC2CCCC2)cc1,-0.146160842
CC1(C)O[C@@](C)([C@H]2CC3(CCNCC3)CO2)CC[C@@H]1O,-0.353679122
COc1ncc(C(=O)NCc2cnn3cccnc23)cn1,0.405075023
CN(Cc1ccc(N)nc1)c1nc2cc(F)ccc2o1,1.524990912
CN(C)S(=O)(=O)Nc1ccc(-n2ncc3ccccc32)cc1,-0.250647802
COC(=O)c1cc(F)c(C)c(NC(=O)CCCc2ccccn2)c1,-0.105086921
CCc1nc2ccccc2n1CC(=O)Nc1ncc(C)s1,1.467681102
CCCNC(=O)C1(NCc2csnn2)CCCCC1,0.457563327
N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,0.410340107
O=C(CCCC(=O)N1CCN(c2nsc3ccccc23)CC1)Nc1nccs1,1.04995167
C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O,1.51494576
Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,-0.011565693
CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12,-0.17421145
COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C,0.524151436
Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1,-0.094722884
COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1,-0.066590068
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,0.949390007
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,0.759772791
Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1,0.559750833
O=C1CCCc2c1[nH]c1cc(-n3ccnc3-c3ccncc3)ccc21,1.162467075
COc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C,0.353809946
CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2ccccc2O)CC1,0.333624388
O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1,0.752097593
Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,1.007718092
Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,1.410046991
CC(C)(C)c1ccc(=O)n(CC2CN(CC3(O)CCCC3)C2)n1,1.273530626
O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1,-0.247814021
Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1,-0.200789714
O=C1CC[C@H](O)[C@@H](c2cccc(Cl)c2)N1Cc1ccccc1,0.578483731
Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1,-0.166822691
COc1ccc(CC2CN3CCN(C(=O)OCc4ccccc4)CC3CO2)cc1,-0.098326578
CCC(=O)N(C)CC(=O)Nc1cccc(F)c1,-0.15179006
Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,0.975904038
Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCCC2)cc1,1.347894984
COc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0.241911184
c1ccc(CC2=NCCN2)cc1,-0.442557042
O=C(NCc1cccnc1)c1cnn(-c2ccccc2)c1,0.390488192
CC(=O)N(C)[C@@H]1CO[C@@H]2CCN(C[C@]3(O)CC[C@@H](C(C)(C)C)CC3)C[C@@H]2C[C@@]1(C)O,1.371127249
N#Cc1ccccc1N1CCC(N)CC1,-0.250394836
N#Cc1cc(F)c(N2CCN(CCO)CC2)c(F)c1,-0.280743974
Fc1ccc(-n2cc(/C=C/c3ccnnc3)nn2)cc1Cl,-0.192678081
CCOC(=O)c1cccnc1SCc1cccnc1,-0.189637188
CCc1oc2c(-n3cnnc3)cccc2c1C,-0.231156947
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,0.645450703
Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1,1.231145739
O=C(CCCc1cc(Cl)sc1Cl)N1CC[C@H](O)C1,0.172021144
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.010596548
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1,-0.094419767
Cc1nccc(NC(=O)c2ccc(Cl)nc2Cl)n1,-0.261058419
O=C(CSc1ccc(F)cc1)N1CCCC1,-0.127348534
NS(=O)(=O)N1CCN(Cc2c(F)cccc2N2CCCC2)CC1,0.242002008
CN(CC1CCC1)C(=O)C1CCN(c2ccc3nncn3n2)CC1,1.0643813
CCCc1cc(C)nc(O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,2.08725677
CC(=O)Nc1ccc(C(=O)N2CCc3ncncc3C2)cc1,1.235073653
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,1.035733431
COc1ccc(-c2cccc(C3CCCN(C(=O)C4CCCC4)C3)n2)cc1,-0.144510531
Cc1cc(C(=O)N(C)CCCC2CCCC2)cc(C)n1,-0.10658485
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2cccs2)c1C,0.167772727
CC(C)c1nc(S(=O)(=O)N2CC3(CC3)c3ccccc32)c[nH]1,0.917107058
Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,-0.332738654
Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1,0.469679644
COCCN(C)c1ccc(CN2CCOC3(CCCC3)C2)cn1,-0.208234763
Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1,-0.018513434
O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC(Oc2cccnc2)CC1,0.169684342
CCN(CC)CC(=O)Nc1ccc(Oc2ccc(C)nn2)cc1,0.210627141
Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1,1.386464306
CCc1nnc(NC(=O)Cc2cccc(F)c2)s1,-0.040046006
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,2.168976645
CCc1nnc(N2CCCO2)c(C#N)c1CC,-0.127354494
Cc1ccc(NC(=O)CN2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1F,1.092925581
Cc1nnc(CN(C)Cc2cnn(C)c2C)s1,0.157974898
COc1cccc(-c2cccc(N)n2)c1F,-0.116954056
CC(C)(C)c1ccc(C(O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1,-0.156152888
CCCn1nccc1NC(=O)c1c(C)noc1C,0.201983396
Cc1cc(C(F)(F)F)nc(CCNC(=O)N(C)Cc2c(C)noc2C)n1,1.213987664
OC1(c2cccnc2F)CCN(Cc2ccc(-c3ccc(F)cc3)o2)CC1,-0.243761659
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1,0.645801453
CC1CC(N)CCN1C(=O)c1cc(N2CCNC2=O)c(F)cc1F,0.119240695
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,1.886268312
O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1,0.837858777
Cc1cc(C(=O)Nc2cccc3ncccc23)on1,-0.252510249
COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1,1.110478937
Cc1ccc2c(c1)cc(C(=O)N1CCOC(C(=O)N3CCc4ccccc4C3)C1)n2C,0.378867635
Cc1cccc(N(C)C(=O)COC2CCCC2)n1,-0.176021316
FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,-0.22885435
O=C(CN1CCC(c2ccccc2)CC1)N1CCNC1=O,0.026122693
Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1,0.441134159
Cc1cn2cc(C(=O)N(C)CCO)cc(N[C@@H]3CCOc4cccc(C)c43)c2n1,1.865450479
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,1.301828955
CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1,0.840231739
O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,-0.114248674
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,1.04007604
CN(CC1(CO)CCC1)C(=O)CCN1CCCCC1=O,1.364789207
O=C1CC(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1c1ccccc1,-0.118416632
Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1,-0.374299947
CC(C)CCN1CCC(CNS(C)(=O)=O)CC1,0.385885486
Cc1ccc(-n2cc(C)cn2)c(NC(=O)CN(C)C)c1,-0.252860923
Cc1nc(NCc2ccc(F)cc2)n(C)n1,-0.011014098
O=S(=O)(c1ccccc1Cl)N1CCCc2cnc(N3CCOCC3)nc21,-0.156839553
CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,0.648129549
Cc1ncn(Cc2noc(-c3ccccc3O)n2)c1C,-0.19159835
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.726392071
Cc1ccc(NC(=O)C(C)(C)c2ccccc2)nc1,-0.254620039
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4nc(C)cc(O)c4c3)CC1)O2,1.478795665
C#Cc1cccc(N(CC(=O)NC(N)=O)Cc2cccs2)c1,0.351122814
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCc2ccccc21,1.350276837
CC(C)N(C)S(=O)(=O)N1CCC(CNC(=O)CCCn2cccn2)CC1,1.762874233
Nc1ccc(Oc2ccccc2F)nc1,-0.275843186
CC(C)Cc1cc(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)n[nH]1,1.367228309
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1,-0.032341716
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,0.907462376
CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCNc2ccccn2)[C@@H]1O,1.388807282
O=C(NCc1cccs1)c1cccnc1,-0.207369073
O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1,-0.369700232
Cc1ccnc(C2CCN(C3CCCC3)CC2)n1,0.05085228
Cn1c(=O)n(C2CCCC2)c(=O)c2c(F)cccc21,-0.161110091
Cc1ccc2[nH]c(C3CCN(C)CC3)nc2c1,0.459210836
O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1,0.602443678
Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,-0.341856156
COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1,0.160628991
O=C(Nc1nncs1)c1cccnc1,0.015781764
CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1,0.191257048
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,-0.064603753
Cc1ccc(C)c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1,-0.173825201
O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1,-0.368291709
COC(=O)c1cccc2c1CCCN2C(=O)c1ccccc1,-0.324209995
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,0.528688647
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,-0.329004434
O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,-0.23002594
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,0.962266995
Cc1ccc(NC(=O)CN2CCCC(c3nc4ccccc4o3)C2)cc1C,0.034201127
CCCN1CCn2nc(-c3nc4cc(OC)ccc4[nH]3)cc2C1,-0.083498619
O=C(NCc1nncn1-c1ccccc1)C1CCCC1,1.318731099
O=C(CCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1,0.296711312
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2,-0.07023367
COc1ccc(-c2nnc3nn(C)c(=O)n3c2-c2ccc(OC)cc2)cc1,-0.043987836
CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1,1.404609905
CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc21,0.224526864
COc1ccc2nc3c(cc2c1)CNCCO3,-0.297626668
CC(C)NC(=O)Cn1nnnc1C(C)(C)C,0.095241
CC(c1nnc(-c2cccs2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.324201308
COc1ccccc1CNc1cn[nH]c(=O)c1Cl,0.11299373
CCc1nnsc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.67383843
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3ccc(F)cc3F)CC2)OC[C@]1(C)O,1.174559267
O=C(CSc1ccc2c(c1)OCCO2)NC1CCCC1,-0.136385139
CN(C)C(=O)c1cncc(N(C)CCN(C)C2CCCC2)n1,1.305873312
Fc1cccc(N2CCCC2)c1CN1CCN(Cc2ccon2)CC1,-0.19396052
c1ccc(-n2cc(CNc3ncccn3)cn2)cc1,-0.304022944
c1ccc(CCn2cnc3c2CCN(c2ncccn2)C3)cc1,-0.095732703
Cn1c(=O)n(Cc2cccc(OC(F)F)c2)c2cnccc21,0.126314146
Cc1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1,2.089354369
CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1,0.387457742
c1ccn2cc(CSc3ccc(-n4cccn4)nn3)nc2c1,-0.135765091
Cc1cc(Nc2ncccn2)cc(C2CCCN(CC(=O)Nc3ccc(F)cc3)C2)n1,0.92003456
Cc1noc(C(C)C)c1C(=O)Nc1ccccn1,-0.280270154
CN(Cc1cnc2ccccc2n1)S(=O)(=O)N1CCCC1,-0.153579411
O=C(OCC1CCSCC1)c1cccc(-n2cccn2)n1,-0.305170565
Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C,-0.145366276
CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,-0.252744304
CCCC(=O)NCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,1.03757715
Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1,0.030534509
O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,0.136342622
COc1ccc(C)nc1-c1ccc(OC)c(OC)c1OC,-0.008320311
CS(=O)(=O)NCc1cc2n(n1)CCN(C1Cc3ccccc3C1)C2,0.466052502
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,1.991058155
COc1ncnc(C)c1-c1cccc(OC(C)C)c1,-0.197708985
Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,1.34695206
O=C(c1n[nH]c2c1COCC2)N1CCC2(C=Cc3ccccc32)CC1,0.174505376
COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1,0.585698536
CCCCN(C)C(=O)Nc1cc(C)ccn1,-0.252110262
Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,-0.241501407
Cn1c(=O)n(C)c2cc(CN3CCC(c4ccc(Cc5ccccc5F)cn4)CC3)ccc21,0.79508038
CC(C)(C)C(=O)N1CCC(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1,0.306591951
CN(C)C1(CNC(=O)N2CCC=C(c3ccccc3)C2)CCOCC1,1.550029124
COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC,0.755720737
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1.660253964
C[C@@H]1NC(=O)N(CCC2Cc3ccccc3C2)C1=O,-0.112669129
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1cccnc1)C2,1.246986499
CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,1.555038433
Fc1cncc(-c2cnc(NCc3ccc(Cl)c(F)c3)nc2)c1,-0.469469757
FC(F)(F)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3[nH]2)cc1,-0.065626088
CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1,-0.199468216
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,0.466763826
CN(C)C(=O)c1sc2nc(C3(C)CCN(c4ncccn4)CC3)ccc2c1N,0.096234041
O=C(c1ccccc1-n1cccn1)N1CCN(Cc2cccnc2)CC1,1.285122407
Cc1cc2nc(Sc3nnc(C)n3C)c3ccccc3n2n1,1.052425022
Cn1cc(C(=O)O)c(C2CCCCC2)n1,0.017499777
COC(=O)C1=NOC2(CCN(CCC(C)(C)C)CC2)C1,-0.323809424
NC(=O)COc1ccccc1C(=O)Nc1cccc(-c2ccc3ccccc3c2)n1,-0.529318795
CCn1nc(C2CCCC2)nc1-c1ccncc1,-0.144800496
CCc1[nH]nc(NC2CCC(C(=O)OC)CC2)c1C,-0.083099422
CCC(C)(C)NC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1,0.209397874
O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,-0.142205444
CCNc1nc(-c2cccnc2)nc(C)c1C,-0.239057038
CSc1ncccc1C(=O)Nc1ccc(-c2nnc(C)[nH]2)cc1,0.842301128
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,-0.030142068
Cc1ccc2nc(CN(C)Cc3cccc(Cl)c3Cl)cc(=O)n2c1,-0.209431729
CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1.177695946
COc1ccc(CNc2c(-c3ccc(OC)c(OC)c3)nc3cnccn23)cc1,0.384412452
CC(C)(C)C(=O)N1CCC(CN2CCCC[C@@H]2CO)CC1,1.156026602
Cc1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1C,0.579533725
CCOC(=O)CCN1CCC=C(Br)C1,-0.204264727
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,0.832551262
Cc1ccc(Cl)c(OC[C@@]2(O)CN(C3CCC3)CC[C@@H]2O)c1,-0.157722628
Cn1cnnc1-c1cccc(NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)c1,1.227585992
CC[C@@H]1CN(c2ccc(C(=O)Nc3cn4cc(C)nc4cn3)c(F)c2)CCN1,0.379213695
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,0.245027856
Cc1nnnn1CCN(C)c1ccccc1,-0.224538885
Cc1ccc(F)c(N(C#N)Cc2nccn2C(F)F)c1,-0.212563838
CN1CCC[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1,0.443195938
COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1,0.192430941
COc1ccc(CN2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)cc1,0.879415261
O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,-0.04333824
CCc1ccc(CC)c(C(=O)CSc2nncs2)c1,-0.3254201
COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C,0.279969626
Cc1cccn(Cc2cccnc2)c1=O,-0.215414935
Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2F)c(C)n1,-0.121331067
COc1cc2nc(/C=C/c3cocn3)sc2cc1OC,-0.29748998
c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1,-0.59033203
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OC1CCCCC1,0.037124945
Cc1cnc(CNCc2cccc3c2OCO3)s1,-0.217092035
NC1CCCC(C(=O)Nc2cccc(N3CCNC3=O)c2)C1,0.122746266
COc1ccc2nc(CN3CCC(O)(c4ccc(C)cc4)CC3)ccc2c1,-0.314692176
CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,-0.347026615
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C,-0.096941866
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,1.104333911
CC(C)CNc1nnc(SCc2ccncc2)s1,0.014270843
O=C(Cc1ccc2c(c1)OCCO2)NC1CCCCCC1,-0.208499673
NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.20717264
Cc1cc(CN(C)Cc2cscn2)no1,-0.270255541
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1,1.629920896
[2H]c1nc(C)nc([2H])c1-c1cc(NC[C@@H](C)c2cccc3c(C(=O)NC)ccnc23)ncn1,2.023359966
NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1,-0.11716626
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,2.033423755
Cn1ccnc1CCNC(=O)c1cccc2cccnc12,0.895701982
Cc1ccnc(NCc2cccnc2)n1,-0.224712913
Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,-0.037330525
CCOc1ccc(CC(=O)NCCn2cccnc2=O)cc1,1.25635307
O=C(O)c1ccc(N2CCCC2)c(F)c1,-0.062994679
COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1,0.624089333
CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1,1.340109201
CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N,-0.454856064
COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1,-0.318659084
NCCOc1cccc(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c1,0.740949504
Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(F)cc3)CN2C)n1,-0.101389988
O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12,1.054526705
Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,1.245216491
COCCNC(=O)CN1CCN(c2nccn2-c2cccc(Cl)c2)CC1,1.720133413
Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)cs1,-0.224019844
COc1ccc(OCC(=O)N2CCN(C)CC2)cc1,-0.117349553
COc1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)c(OC)c1,-0.212052821
O=C(Nc1cnc2ccccc2n1)c1ccncc1,-0.23827364
COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.098730674
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,0.979002017
Cc1cccn(Cc2cccc(F)c2)c1=O,-0.185803651
O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)N1CCc2ccccc2C1,-0.101057236
Cc1cc(C)cc(OCCN(C)C(=O)NCCN2CCCCC2=O)c1,1.465009639
Cc1ccc(=O)n(CCOc2ccc(Cl)c(F)c2)n1,-0.164639973
Cc1cccc(C)c1OCCn1nnnc1C,-0.182734922
CN(CC(=O)N(C)C)Cc1cc(C#N)ccc1F,-0.147187086
Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1,-0.030456182
Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1,2.12642685
Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O,-0.079169542
Cc1nc2cc(NC(=O)Cc3c(C)nc4ccccc4c3C)ccc2o1,0.660039674
Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1,-0.084921164
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,0.012125249
COc1ccc(OC)c(-c2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c1,0.673599348
Cc1nc(CN2C(=O)CN(C3CCCC3)C2=O)nc2ccccc12,0.186812119
COc1ccc(OCc2n[nH]c(-c3n[nH]c4c3CCC4)n2)cc1,0.342395881
Cc1nc2cc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)ccc2o1,1.128805354
COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,1.035831084
C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,1.714525577
O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2,1.653675764
Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc4c(c3)CCO4)cn2)n1,-0.113808017
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,1.914123041
CC1(C)CN(C(=O)C2(C(=O)N3CC(C)(C)C3(C)C)CCC2)C1(C)C,0.379552507
CC(C)NCC(O)COc1cccc2ccccc12,-0.162401489
Fc1ccc(NCc2cccc(OCCN3CCOCC3)c2)nc1,-0.111983709
CNc1nc(C)cc(C(=O)Nc2ccc3[nH]ncc3c2)n1,-0.181247003
Nc1ccc(CC(=O)Nc2ccccc2F)cc1,-0.180403498
Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1,-0.15654972
O=C(Nc1nc2ccccc2[nH]1)c1ccc(-n2cccc2)cc1,-0.444495368
O=C(NC[C@]1(O)CCN(Cc2ccsc2)C[C@H]1O)c1c[nH]cn1,-0.436455899
COCCc1noc(CN(C)C(=O)c2ccc3c(c2)CCC3)n1,-0.090682195
O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1,-0.069855634
O=C(NCCc1ccc2c(c1)OCO2)Nc1ccncc1,0.556198694
Cc1cccnc1NC(=O)CCn1cnc2ccccc21,1.202175212
Cc1ccc(=O)n(CC2(O)CCN(Cc3cccs3)CC2)n1,0.625672882
CCn1c(=O)oc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc21,-0.468793021
O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(Cc3ccccc3)cccc12,-0.327645342
COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,1.3108139
CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1,-0.094478581
Clc1cccc(Cl)c1Cc1n[nH]c(CCCn2cccn2)n1,1.123483912
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,-0.413757799
CC(=O)N1CCC(CNc2nccc3cccnc23)CC1,0.279509348
COCc1nc(-c2cc(F)ccc2F)c(C)s1,-0.165145088
CC(=O)NC1CCC(NCCc2c(C)cccc2C)CC1,1.296131011
O=C(COCC1CC1)N1CCCc2ncccc21,-0.083618573
Cc1cnccc1-c1cnc(N(C)C)nc1-c1ccco1,-0.196666316
CC(C)Nc1ccc(-c2cc3c(cc2CO)OCCO3)cn1,-0.110701135
CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,1.283347211
O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1,-0.117155797
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,0.860625544
O=C(O)c1ccc(CCC(=O)N2CCc3c(F)cc(F)cc3C2)cc1,0.607132667
CC#CCCNC(=O)c1cccnc1C,-0.122095506
Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1,-0.313308853
Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1,-0.182351667
Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F,-0.446410436
COCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1,0.978521532
Cc1cc(C(=O)NCCc2ccccn2)c(C)s1,-0.194782679
N=C(N)N/N=C/c1c(Cl)cccc1Cl,-0.264924697
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0.572330802
COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC,0.804078694
CN(Cc1nc(N)c2ccccc2n1)Cc1ccc(F)cc1F,0.54295874
Cc1nccc(C2CCN(Cc3ncc[nH]3)CC2)n1,1.409873147
Cn1ccnc1CNc1cc(Br)ccc1-n1cccn1,-0.075092295
COCC(=O)Nc1cc(C#N)cn1C(C)(C)C,0.111864834
Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,-0.004929367
C=CCn1cnc2c(Cl)cc(-c3ccc(C(=O)NC4CC4)o3)cc21,0.706522052
CC(C)c1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc2nonc12,0.611798829
Cc1ccc(C(=O)NCCc2csc(C)n2)cn1,-0.037187543
COc1ccccc1CC(=O)NC1CCN(C)CC1,0.787828913
Cc1ccccc1C(=O)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,0.046573922
Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1,-0.10293633
Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C,0.198800888
Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O,1.337601415
c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1,-0.181738372
Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)cn1,0.131206514
CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1,0.575857465
COc1ccccc1-c1ccc(CC2(C(=O)NC3CC3)CCOCC2)cc1,0.275676158
O=C(NC1CCCC1)C1=CCN(C(=O)C2CC2)C1,0.715883939
Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1,0.61390321
c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1,0.378491019
C#CCNC(=O)c1ccc2c(c1)OCO2,-0.092231106
CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C)(C)C1,-0.192567424
CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(Cn2ccnc2)c1,1.336132216
O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)C1CCCCC1)C2,0.073520691
CN(C)S(=O)(=O)CCCN1CCC(CCC(N)=O)CC1,-0.37149501
COc1ccc(C(=O)c2ccc(C)cc2)c(OC)c1,-0.336951015
CC(C)CCNC(=O)CSc1nc2ccccc2[nH]1,0.599563471
CC(C)c1ccc2c(c1)[C@H](NC(=O)Cn1ccnn1)CCC2,0.531614843
CCCc1noc2nc(-c3ccncc3)cc(C(=O)O)c12,-0.075179316
Cc1ccc(-c2nc(C(=O)N3CCc4ccccc4C3)cs2)o1,-0.375534166
O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,0.320930369
CN(CCc1ccccn1)C(=O)Nc1nncs1,0.212286466
Cc1cc(Nc2nnc(C)s2)cc(C2CN(C(=O)Cc3csc(C)n3)CCO2)n1,1.550074687
COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2=O,0.484072505
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,0.856531657
FC(F)(F)c1nc(Nc2ccc(-n3cnnn3)cc2)c2ccccc2n1,0.053139809
C[C@]1(O)CN(C(=O)Cn2cnc3ccccc32)CC[C@@H]1Oc1ccccc1,1.673973827
Cc1cc(N(CCO)CCCO)ncc1Br,-0.115819631
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)COc3ccccc3F)C2)n1,0.977648796
CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1,0.68731016
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.868344533
O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,-0.010646222
CCOc1cccc(NS(C)(=O)=O)n1,-0.013547001
Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1,0.042153514
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,-0.561572286
CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCNC1,-0.078221256
COc1cccc(CC(=O)N2CCOC(c3cc(Nc4nnc(C)s4)cc(C)n3)C2)c1,1.02864215
N#Cc1cccc(CNCc2ccccn2)c1,-0.256699694
O=C(Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1,-0.484024287
CCc1nc(N2CC(CO)C2)c2ccsc2n1,0.124744623
NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1,0.470923633
Cc1nccc(N(C)Cc2nc(-c3cccnc3)no2)n1,-0.060692444
O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1,0.619804985
Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21,1.355354985
O=C(NCCN1CCc2ccccc2C1=O)c1ccon1,0.072906032
CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,1.228274268
CCc1nc(NC(=O)c2ccccc2F)sc1C,-0.634244895
O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1,0.780363342
NC(=O)c1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1,0.903089987
COc1cc(OC)cc(-n2c(S)nnc2COc2cccc3ccccc23)c1,0.218373913
CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1,0.672983954
CC(C)c1cc(N2CCc3[nH]nc(C4CC4)c3C2)n2nccc2n1,0.807389953
O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1,0.670317142
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1,0.455588856
COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,0.706126106
Cc1nnc2ccc(NCCOC3CCCCCC3)nn12,0.189066296
CCc1nnc(N2CC(N(C)C)C2)c(C#N)c1CC,-0.074031476
Nc1nc2ccccc2n1CCCc1ccccc1,-0.014960767
C[C@H](c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1)N1CC(Oc2ccccc2)C1,0.981146653
Cc1cccc(OC2CCN(CC(N)=O)CC2)c1,-0.196744354
CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.462397998
Cc1ccccc1-n1cc[nH]c(=O)c1=O,0.101124708
N#Cc1c(F)cccc1Oc1cccnc1,-0.198079508
CCOc1ccc2[nH]c(C(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)c(C)c2c1,0.828753541
CN(C)CC(C)(C)CNc1cn[nH]c(=O)c1Br,-0.16998327
CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCNS(C)(=O)=O)[C@@H]1O,1.959166783
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,1.990864514
CSc1ccc(CN(CCO)C(=O)CCc2cccc(F)c2)cc1,-0.017394633
CCn1c(=O)n(CC)c2cc(N)ccc21,-0.089289029
Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1,0.006711129
Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,-0.192168725
Cc1nc(Nc2ccc(F)cc2)nc2c1ncn2-c1ccc(F)cc1,-0.411316362
C[C@@H](NC(=O)N1CCC2(CCOCC2)CC1)c1ccc(F)cc1,0.365642901
Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,1.060474316
Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1,0.838121795
O=C(O)c1ccccc1COc1cccc2cccnc12,0.244551543
Fc1cc(Br)ccc1CNCc1ccccn1,1.078920472
C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,1.938640339
CCCCc1c(C)[nH]c2nc(N(Cc3cccs3)C(C)=O)nn2c1=O,1.414582997
CN(C)[C@@H]1CN(C(=O)c2cc3ccc(F)cc3[nH]2)C[C@H]1O,0.643130598
COCCc1n[nH]c(-c2ccc(N3CCN(C)CC3)cc2)n1,0.876785449
O=c1oc2cccnc2n1Cc1ncc(-c2ccc(F)cc2)o1,0.456976633
Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cn1,-0.157461406
CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1,0.084108023
O=C(CCc1ccco1)Nc1ccccc1OC(F)F,-0.273163374
N#CCn1ncnc1-c1cccc(C#N)c1,-0.126016551
Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C,0.115686601
Cc1cccc(NC(=O)CN(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1C,1.096034694
COc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)c(OC)c1,0.171566881
Cc1nc2cc(NC(=O)CCc3c(C)noc3C)ccc2o1,0.665029798
O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1,-0.100728009
N#Cc1ccc(C(=O)N2CCCO2)nc1,-0.312639393
COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)cc(=O)[nH]2)CC1,0.242421103
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,2.125245919
Cc1cc(C(=O)Nc2nnc3n2CCCC3)n(C)n1,0.157708798
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1,1.148401129
CCc1ccc2nc(C)cc(C(=O)N3CC(c4cccnc4)C3)c2c1,1.050448301
COc1cccc([C@@H](C)n2cnc3cn(C)nc3c2=O)c1,0.157255348
CCCn1cc(NC(=O)Nc2ccc(N3CCSCC3)cc2)cn1,0.856286561
O=C(Nc1ccc(N2CCCC2)cn1)c1ccc(-c2cnco2)cc1,-0.470786175
Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O,1.174297192
CN(C)c1nc(N)nc(Sc2ccccc2)n1,-0.127049198
O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1,0.57143751
COc1ccc(-c2ccc(CN(CCN3CCOCC3)Cc3cccnc3)cc2)cc1,0.170337308
CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1,-0.070332162
CC(C)N1CCC(O)(c2ccccc2F)CC1,-0.270073004
Cc1cc(N(C)Cc2ccc(N)nc2)nc(-c2ccncc2)n1,0.643362482
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2,0.732752577
O=c1c2ccncc2ncn1[C@H]1CCN(Cc2ccccc2)C1,-0.354224788
COc1cccc(C(=O)N(C)CC(F)(F)F)c1OCCCN,1.478798239
Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C,0.582203374
COc1cc(OC)c(OC)cc1CNC(C)(C)C,0.679502073
Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,0.402661496
Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1,1.7275744
O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0.475582476
Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,0.172627701
N#CCCCN1CCC(c2c[nH]c3ccccc23)CC1,-0.337708825
N#Cc1ccccc1Cn1nnc(-c2ccccc2)n1,-0.348756208
COc1cccc(CN2CCN(C(=O)Cc3ccc(C)cc3)[C@@H](C)C2)c1,-0.131497684
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,0.130584805
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F,0.9964933
Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1,1.484822448
CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,1.750760612
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,0.903804371
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,1.836054283
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.129768853
CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1,1.333228789
CC(C)CCn1ccc(NC2CCN(C(C)C)CC2)n1,0.553504411
CC(C)(CO)NCCCCn1c2ccccc2c2ccccc21,0.868458753
CCN1CCC(CCNc2ncc(C)c(N(C)C)n2)CC1,1.061672147
Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1,1.355861046
O=C(NC1CC1)c1cccnc1Oc1ccccc1,-0.227572157
Cc1nc(-c2cccc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)c2)no1,2.054339982
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1,0.786178581
c1ccc2nc(N3CCCC4(CCNCC4)CC3)cnc2c1,1.522974298
Cn1ncc2c1CCc1sc(NC(=O)c3cccnc3)nc1-2,0.198563892
CCNC(=O)c1ccc(-c2cc(C)cc(OC)c2OC)nc1,-0.000886
COc1ccc(-c2ccc(CN(CCN(C)C)Cc3ccncc3)cc2)cc1,0.31347484
CCCc1ccc(-c2cccc(C(=O)N3CCN(CC(N)=O)CC3)c2)cc1,0.917324704
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4,0.384046827
Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C,1.820429324
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,0.162660691
CN(CCCC1CCCC1)Cc1cc(=O)[nH]c(=O)[nH]1,-0.076474244
CCC(CC)N1CC[C@H](O)[C@@](O)(COc2cc(C)ccc2Cl)C1,0.07209103
CC(C)CCCNC(=O)c1[nH]ncc1Br,-0.237628743
COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1,-0.109525737
O=c1c(CO)cc2cc3c(cc2n1Cc1ccccn1)CCC3,0.144048433
Cc1nc2cc(C(=O)NC34CCCC3NCC4)ccc2c(=O)[nH]1,-0.122836209
CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,1.169777567
Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21,1.195409352
CS(=O)(=O)CCc1nc(C2(c3ccccc3)CC2)nn1-c1ccccc1,0.770866246
NCC1CCCC1NC(=O)c1cc(N2CCNC2=O)ccc1F,0.28349527
Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,-0.116823095
CC1CCC(O)(CSc2nncn2C(C)C)CC1,-0.070651093
COc1ccc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)cn1,-0.119979411
CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1,-0.231966782
Cc1ccc(CCNC(=O)N2CC(C)(C)OC(C)(C)C2)cn1,1.359968571
CCOCCC(=O)N1CCC2(CCCN(C)CC2)CC1,0.465281188
O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2,0.398272583
Cn1nc(-c2cn(Cc3ccc(CO)cc3)nn2)c2c(Cl)cccc21,0.709326696
CC(=O)Nc1ccc2nc(C)cc(O)c2c1,0.190366194
CN(C)c1ccncc1CN1CCN(c2ccc(C(N)=O)cc2)CC1,1.274025761
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,2.133442088
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,1.146128036
O=C(Nc1ccc(F)cc1)c1cc(C2CC2)nn1-c1ccccc1,-0.502808202
Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1,-0.082079165
CCNC(=O)C1CN(c2nc(C3CC3)nc3c2CCC3)C1,1.370969319
CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCCCC1,0.359625767
CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,1.583106357
Cc1ccc(C#N)c(NCc2ccccc2-n2ccnc2)n1,0.24644529
N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1,0.169785581
CCC(=O)Nc1cccc(C(=O)N2CCN(C)Cc3ccccc32)c1,1.618256749
O=C(NC[C@H]1CCN(c2ccccc2)C1)N1CCc2sccc2C1,-0.078869854
Cc1noc(NCc2cccc(-c3cccnc3)c2)n1,-0.123980616
Cc1nnc2ccc(N3CCC4(CCCCC4)C3)nn12,-0.149322989
Cc1ncsc1CNc1nnc(-c2ccncc2)o1,0.573634154
Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,0.913027369
Cc1ccc2c(c1)c(Cn1ccnc1-c1cccc(C)n1)nn2C,-0.16825196
CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12,-0.238843529
Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12,-0.196206878
CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,0.419051029
CN(CC1(CO)CCCC1)C(=O)CCN1CCCCC1=O,1.326193915
O=C(O)CNc1nc(-c2ccccc2)nc2ccccc12,-0.132583589
O=C(CSc1ccccn1)N1CCSc2ccccc21,-0.232005395
CCN(CCOC)C(=O)Nc1ccc2occc(=O)c2c1,0.120116855
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,0.739635039
CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21,0.226955437
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0.790034452
O=C(NCc1ccc2c(c1)OCCO2)c1sccc1C1CC1,-0.323787433
CSCC(=O)N1CCN(C(=O)CSC)C2(CCCCC2)C1,0.726992124
CCOc1cccc(CNCCc2c[nH]c3ccccc23)c1,-0.201728237
Cc1csc(Cc2nc(-c3ccc(O)cc3)no2)n1,-0.274921551
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1,1.75783147
Cc1cc(C)nc(NCc2cnc(C)c(C)c2)n1,-0.206443234
CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,1.797731012
CN(C)C(C)(C)CNc1ncnc2ccccc12,0.45636973
CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,-0.338497729
CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,1.300833724
O=c1c2cccnc2ncn1[C@H]1CCCc2ccccc21,-0.07750038
COc1nc2c(cc1CNC(=O)N1CC[C@@H](O)C1)C(=O)N(C1CCCC1)C2,1.505514183
CC(=O)Nc1ccc(CNCCOc2ccc(F)cc2F)cc1,0.196041197
COc1ccc(OCc2n[nH]c(-c3ncoc3C(C)C)n2)cc1,-0.171009672
O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccnc2[nH]cnc12,0.958561437
CS(=O)(=O)Cc1ccn(-c2ccccc2)n1,-0.179812616
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccnc(-n2cncn2)c1,-0.602828842
CN(C(=O)CSC(C)(C)C)c1ccccc1C#N,-0.092676694
N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1,0.351542707
COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,0.685219936
O=C(CC[C@@H]1CCCN2CCCC[C@H]12)NCc1ncc(Cl)cn1,1.528491865
NCc1cccc(C(=O)N2CCCC2)c1,0.5543775
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1,2.027037834
c1ccc(-n2ncc3c(-n4ccnc4)ncnc32)cc1,-0.209238445
NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1,0.687334663
CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1,-0.277985961
COc1ccncc1NCc1ccc2c(c1)OCCO2,-0.176458861
Cc1nnc(N2CCCSCC2)c(C#N)c1C,-0.189960143
CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2,1.344515239
COc1cc(F)ccc1-c1ncccc1NC(=O)C(C)C,0.522111816
COc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1ccn(C(F)F)n1,1.007757206
COC(=O)N[C@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,2.112230821
CC(C)c1nc2c(n1C)CCN(c1ncnc3ccccc13)C2,0.634702554
Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCCCCC3)c2C)n1,1.522870708
C#CCNC(=O)N(Cc1ccccc1F)C1CCOCC1,0.332467729
O=C1NCCCCC1NC(=O)N1CCc2sccc2C1,0.651004567
COc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12,-0.304146812
O=C(c1cccc(N2CCNC2=O)c1)N1CCc2ccccc2C1,0.757582069
CCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,0.021867016
Cc1noc(C2CCN(CCc3ccccc3)CC2)n1,-0.307897398
CCc1sc(N)nc1-c1ccc(OC)cc1,-0.24966405
CN(CCc1ccncc1)c1ncccc1C#N,-0.129238094
CCOC(=O)C1CCN(C(=O)c2cc3occc3c(Nc3ccc(F)cc3)n2)CC1,0.121760984
C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O,-0.074406716
Cc1nn(C)c2ncnc(N(C)Cc3cccc(Cl)c3)c12,-0.244865557
CCn1cc(NC(=O)c2ccccc2C)cn1,-0.22665398
CSCc1c(C(=O)NC(C)C)oc2ccccc12,-0.196653751
Cc1nnc2ncc(-c3cccc4ccnn34)cn12,-0.330017864
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,1.731137009
CN(Cc1ccc(Br)o1)C(=O)CN1CCCC1=O,0.426527598
O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,0.349155017
COc1ncccc1C(=O)Nc1nc(C)nn1C,-0.232808783
COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1F,-0.174610896
CCN(Cc1ccncc1)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1O,1.571721154
O=C(CSCCc1ccncc1)Nc1ccccc1,-0.09411438
COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1,0.178072072
Cc1nc(-c2ccccc2)nc(O)c1C,-0.198110462
CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12,0.4377512
CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,1.290195829
O=C(CCc1ccc(Cl)cc1)N1CCCC(c2n[nH]cc2-c2cccc(F)c2)C1,0.753540715
CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1,-0.342297821
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1.945609035
O=S(=O)(NCc1n[nH]c2c1CCCCC2)c1ccc(OC(F)F)cc1,0.860606135
CCCNC(=O)c1ccnc(N(C)C)c1,-0.21058581
O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(-c3ccccc3)cccc12,-0.22265074
O=C1CN(C(=O)c2ccc(Cl)cn2)CCN1CCc1ccccc1,0.043278229
Cc1ccccc1C(=O)Nc1nc(C)c(C)s1,-0.254035992
NC(=O)Cn1cc(-c2ccc(F)cc2)cn1,-0.060596511
Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C,-0.350581533
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.762732149
Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O,0.198890899
O=C(Nc1ccccc1-n1ccnc1)c1ccc(F)cc1,-0.017265622
Cc1cc(NC2CCCC2)nc(C2CCNCC2)n1,1.823980535
CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1,-0.03454929
Nc1ccccc1OCCn1ccnc1,-0.088578423
CCc1cccc(C)c1NC(=O)c1ccc(C)o1,-0.179796655
COc1cc(F)c(NCC(=O)Nc2ccc(C)cc2)cc1OC,-0.174810933
CN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,-0.250186338
CCOc1cc(N2CCOC3(CCCC3)C2)ncn1,-0.237487215
CC(C)c1nnc(NCc2cc(F)cc(F)c2)o1,-0.104748253
Cc1cc(C)n2ncc(C(=O)N[C@H]3CC[C@@H](C(C)C)CC3)c2n1,-0.110808736
CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,-0.110139589
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Nc3ccccc3)C1)CC2,1.431363764
CN(Cc1ccccn1)c1nc2ccccc2o1,-0.14384076
NC(=O)c1csc(CN2CCc3cc(F)ccc3C2)c1,-0.163733345
CCCc1ncncc1C(=O)NCc1nncn1CCC,1.166192154
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,1.77253534
O=C(Nc1ccc(COC2CCCC2)cc1)N1CCC(CO)CC1,0.744687037
O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1,0.162957515
O=S1(=O)CCN(C2CCN(CC(F)(F)F)CC2)CC1,-0.116253048
Cc1cccc(Oc2cc(CN)ccn2)c1C,-0.353875525
CC(COc1ccccc1Cc1ccccc1)N1CCCCC1,0.114982308
O=C(CCNc1ncccn1)N1CCc2ccccc2C1,0.089468092
COCCc1nc(CCCn2cccn2)n(C2Cc3ccccc3C2)n1,0.993668683
Cc1ccnc(-n2nccc2NC(=O)NC2(C)CCC2)c1,-0.237640073
CC(C)(C)CC(=O)N1CCC(OCCCN)CC1,0.905683353
Cc1cccc2sc(NC(=O)c3cccnc3)nc12,-0.482937611
Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,0.047746542
COc1ccc(C)cc1-c1cccnc1O,0.032510123
COc1cc(C#N)ccc1Cn1ccnc1C(C)C,0.450567277
COc1ccc(-n2c(Cn3cnc(C#N)n3)nc3ccccc32)cc1,0.135614977
N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,-0.251844489
Cc1cc(-c2ccc(N)nc2)cc(C2CCN(C(=O)CCCc3ccc(F)c(C)c3)CC2)n1,0.430909257
CC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCC1,0.548936262
CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1,1.542523997
Cc1ccc2c(c1)cc(CNCCc1ccccc1)c1nnnn12,-0.347232499
CCCN(CCC1=CCCCC1)C(=O)c1cc(C(F)F)n[nH]1,-0.403187661
NC(=O)CN1CCC(COc2ccccc2C(F)(F)F)CC1,-0.280470764
CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1,-0.278250113
CC(C)(C)c1cnc(CN2CCC(=O)Nc3cc(F)ccc32)o1,0.282774789
NC1CCCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1,0.175579399
O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1,1.029089322
Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1,0.256253381
CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1,1.657434904
COc1ccc(NC(=O)C(C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,-0.013573742
COc1cccc(F)c1NC(=O)N1CCC(N2CC=CC2)CC1,0.91615109
O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,1.666140136
CNCc1cc(NC)nc(C2CCCN2C(=O)COc2ccccc2OC)n1,0.077643742
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,1.385358042
COc1ccc(=O)n(Cc2noc3c2CCCC3)n1,-0.093538757
Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,1.202765104
Cc1cc(C(=O)NC(C)(C)C#N)nn1-c1ccc(F)cc1,0.129620694
CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1,-0.251236396
Cc1nc(O)cc(C2CN(C3CCCCC3)C2)n1,1.216794513
Cc1cccc(NCCN2C(=O)CCC2=O)n1,-0.175575729
CCCc1noc(CN2CCN(c3ccccc3OC)CC2)n1,-0.12887602
O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1,-0.204917903
CN(C)CCN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncc(-c2ccccc2)n1C,1.582404845
CNC(=O)CN1CCCN(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1,1.914378256
COCCNc1c(C)c(C)nc2cc(-c3nccn3C)nn12,0.183631468
Cc1cc(C(=O)Nc2c(C)nn(C(C)C)c2C)c2ccc(F)cc2n1,0.925071054
CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2,-0.118484638
O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,0.410327258
C1CN(c2nc3c(c(N4CCSCC4)n2)SCC3)CCS1,-0.416802486
Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1,1.865535566
C/C(=C/COc1c2occc2cc2ccc(=O)oc12)CO,-0.179355496
CC(C)(C)CCCNC(=O)N1CCN(Cc2ccon2)CC1,0.176130508
Cc1ccc(-n2cc(C(=O)NCCN(C)C)nn2)cc1C,0.502703293
Cc1cc(C(=O)N(C)CC2CCN(CCO)CC2)cc(C)n1,0.290340956
Cc1nn(C)c(C)c1C(=O)NCc1ccccc1,-0.104769472
Cc1ccnc(N2CC(O)(c3ccc(F)cc3)C2)c1C#N,-0.157581676
COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1,-0.144968747
Cc1cc(C)n(-c2ccc(CNC(=O)C3CCC3)cn2)n1,0.032497402
CN(C)c1ncn(-c2cccc(N)c2)n1,-0.22456622
CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,1.354911115
CC(C)c1cc(CN(C)Cc2c[nH]nc2-c2ccc(F)cc2)no1,0.002577448
c1ccc(COc2ccc(CNCC3CCNCC3)cc2)cc1,0.690307662
CC(=O)NC1CCN(Cc2cccc(-c3cccnc3)c2)CC1,1.132859343
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,1.393231611
Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1,-0.270630214
C=CCN(Cc1cccnc1)c1nc(C)nc2sccc12,-0.097742793
Cc1cccc(Oc2ncccc2N)c1C,-0.230349829
CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1,0.631818494
CO[C@@H]1CC[C@@H](N(C)C(=O)COc2c(C)cccc2C)[C@H]1O,0.222765119
CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12,0.013182827
COCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1,0.034373381
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,-0.097029501
CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1,1.145125281
CCc1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCCCC2,0.469465353
COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,-0.607609727
O=c1c2cccnc2ncn1Cc1ccc2c(c1)CCCC2,-0.167350986
CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12,0.486469777
CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21,1.478418088
Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(C)(C)O)n1,-0.197835591
Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,0.106454501
O=C(NC1(c2ccccc2)CCC1)c1cc(C2CC2)on1,-0.264988913
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1,1.512232302
O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1,-0.126760545
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,0.297621812
CCNC(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1,1.014399318
O=C(Cc1ccc(F)cc1)NCCn1cccnc1=O,0.965165229
Cc1noc(C)c1CC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1,0.705362871
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,2.025796101
NCCOc1cccc(CC(=O)N2CCC(F)(F)CC2)c1,1.287449923
O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,0.476979096
CN1CCC(O)(CNC(=O)C2CCCCCC2)CC1,1.049068338
c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1,0.59788575
Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,-0.007503683
O=C(CCc1ccc2c(c1)OCO2)Nc1cccc2cnccc12,0.005964492
CCCn1cnnc1Cn1ccnc1-c1ccc2occc2c1,1.972098285
Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1,-0.1734442
Cn1cncc1-c1ncccc1C(=O)N1CCCC1,1.237707308
CCn1cc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c(C)n1,1.124374909
COCC1(C(=O)N(C)Cc2ccc3ccccc3n2)CCC1,0.055618708
CN(C)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1,-0.032901257
COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1,-0.530544301
Cc1cc(NC(=O)c2cccs2)no1,-0.209614019
c1ccc(CN2CCn3nccc3C2)cc1,-0.233527402
CCOC1CCN(c2ccnc(C(=O)NCc3ccccc3)c2)CC1,-0.311652863
CCCn1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21,-0.195087144
Fc1cccc(OC2CCN(Cc3nc4ccccc4[nH]3)CC2)c1,-0.0882077
N#Cc1ccccc1NC(=O)CCc1ccccc1,-0.257738965
O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1,0.996967463
Cc1ccc(Cl)c(OC[C@@]2(O)CN(C3CCCC3)CC[C@@H]2O)c1,0.011529931
Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1,0.721393992
COCCN(C)C(=O)c1ccc(-c2cccc(-c3noc(C)n3)c2)cc1,-0.056554431
CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1,-0.337017946
COc1cccc(CN(C)c2ncnc3c2CN(C)CC3)c1,-0.122377633
CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1,0.7983468
O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCc3ccccc3C2)C1,0.387575255
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)C2CN(Cc3ccc(Cl)cc3)C2)n1,1.66984561
CCN(CC(N)=O)CC(=O)N1c2ccccc2CCc2ccccc21,1.460518098
OCc1nnc(SCCSC2CCCCC2)n1C1CC1,0.291567618
CC(C)n1cnnc1-c1cccc(N2Cc3ccc(Br)cc3C2=O)n1,0.415638664
CCOc1cc(CN2CCc3c(N)nc(N4CCCC4)nc3C2)ccc1OC,1.220981453
Cc1cc2cc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CC3)ccc2o1,-0.55346269
c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2,0.839712913
O=C(CC1CCCC1)NCc1nnc2n1CCC2,1.71361027
CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1,1.152409719
Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,1.098322745
O=c1c2cccc(C(F)(F)F)c2ncn1C1CCCC1,-0.277518126
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2,1.756492212
Cc1ccc2[nH]c(C3CN(C(=O)Cc4cccc5ccccc45)C3)nc2c1,1.182515492
Cc1cc2cc(C(=O)N(C)CCC(=O)O)oc2cc1C,0.235671021
CC(C)CC(=O)Nc1cccnc1N(C)C,-0.22380915
COCc1ccccc1CNc1ccc2cc(C#N)ccc2n1,-0.354728807
CNC(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1,-0.223096778
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1,0.121230488
COC[C@@H](O)Cn1c(C)nc2ccccc21,0.154801589
CN(C)c1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1,0.208151459
Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)n1,0.175056466
COc1cc(CN2CCC(c3ccnc(C)n3)CC2)ccc1F,-0.171590374
Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O,1.04940233
CC(C)(C)n1cc(CNc2cccnc2)cn1,-0.248876679
COc1cccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c1,0.846611174
Cc1ccc(F)c(-c2noc(N)c2C)c1,-0.281388485
CCCc1cc(O)nc(SCC(=O)N2CCN(C)CC2)n1,1.378416312
O=C1N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1,1.647705846
Clc1ccc(NCc2ccoc2)nn1,-0.226034417
CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,0.410152385
Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1,1.567166068
O=C(C1CCC1)N1CCC[C@H]1Cn1nnc(-c2cccs2)n1,-0.147318932
CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,-0.000772
CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,0.358545611
Cc1cc(NCC2(c3ccncc3)CC2)ncn1,0.395419591
Cn1cc(CN2CCCC(c3ccnc(Nc4cnccn4)c3)C2)cn1,0.8034241
Cc1cccc(NC(=O)c2ccc3ccccc3c2)n1,-0.899173857
O=c1c2ccccc2nnn1CCOc1ccc(F)cc1,-0.376686055
CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1,0.771514668
O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1,-0.132600326
CCCc1nnc(N2CCC3(CCCC3)C2)s1,-0.279506249
CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,1.165393269
CCc1nnc(Sc2nc3cc(C)nn3c3ccccc23)[nH]1,0.081861329
CN(C)c1cccc(C(=O)N2CCCC(c3cccc(-c4cccs4)n3)C2)c1,-0.189183687
COC(=O)N1CC(NCc2c(C)nn(C(C)(C)C)c2C)C1,0.254016455
CCCn1ncnc1-c1ccccc1SC,-0.097881451
Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1,0.009096206
Cc1ccc(CC(=O)Nc2nc(C)no2)cn1,0.30029677
CC(C)CN(c1ncnc2c1cnn2C)C1CC1,-0.136315042
O=C(Nc1cccnc1)c1ccccc1Cc1ccccc1,-0.212953043
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1,-0.325278663
Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0.353014136
Cc1ccc2[nH]c(CNC(=O)c3ncoc3C)nc2c1C,0.377829937
O=C(Nn1cnc2ccccc21)c1cc(Cl)ccc1F,-0.006506024
CCc1c(N)cnn1-c1ccccc1C,-0.169532811
Cc1ccc(C)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,-0.018126003
CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,1.372406093
COc1cc(OC)cc(N2CCC(NCC3(C)CCOCC3)CC2)c1,0.189080451
CC(C)(C)OC(=O)NCCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O,0.665062461
CC(C)(C)NC(=O)NCCn1nc2c(cc1=O)CCCC2,1.826398101
Cc1cc(C)cc(OCCN(C)C(=O)NCCS(=O)(=O)N(C)C)c1,1.08284544
Fc1ccc(F)c(-c2nc(C3CCOCC3)nn2-c2cccnc2)c1,0.122416298
CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,1.506248698
Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1,-0.248911243
OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.398610029
O=C(NCC1CC1)c1ccc(-n2ccnc2)nc1,0.034185722
Cc1ccc(CCNC(=O)c2ccncc2)o1,-0.152038581
CCCc1cc(CNS(=O)(=O)c2cc(-c3cnc(C)o3)ccc2C)on1,0.886337808
O=C(Nc1ccccc1-n1ccnc1)c1cccs1,-0.130968961
O=C(Cc1ccc(Cl)cc1)NCc1ccncc1,-0.1123879
C#CCN1CCC[C@H]1C(=O)Nc1cnn(-c2ncccn2)c1,0.596580622
COc1ccc(C2(NCc3cccc4ncccc34)CC2)cc1,-0.315829101
COc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)cc1,1.039028681
CS(=O)(=O)NC1CCCN(c2nc3ccccc3o2)C1,0.624504541
Cc1nc(C)c(C(=O)Nc2cccc(-c3ccn[nH]3)c2)s1,0.557877992
Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1,-0.153480877
Cc1nc(N)c2c(C(F)(F)F)cc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc2n1,1.455032462
COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1,-0.320893339
Cc1cc(N(C)C)nc(-n2ccnc2)n1,-0.15258186
CC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1,-0.167227077
COc1cc(CNc2nc3ccccc3nc2C)ccn1,-0.178120645
Cc1cc(NC(=O)[C@H](C)N(C)C)c2ccccc2n1,-0.089830392
CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O,0.220292133
CCc1noc(-c2ccc(CCN)cc2)n1,-0.31959347
CC1(C)[C@H]2CC=C(CN3CCC4(CCC(=O)N4)CC3)[C@@H]1C2,-0.083602143
CC(=O)N1CCCN(C(=O)Cc2csc(C(C)C)n2)CC1,1.309571348
O=C(Cc1cccs1)NCc1ccccc1F,-0.19329076
c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2,-0.235791251
O=C(Cc1c(F)cccc1Cl)Nc1cccc2cnccc12,-0.050944631
Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1,-0.407438742
N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2,-0.039757982
Cc1cc(C(=O)N(C)Cc2ccsc2)no1,-0.184833917
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1,0.033817964
CNCc1cc(NC)nc(C2CCCN2C(=O)C(C)(C)c2ccc(C)cc2)n1,1.565545224
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.720380843
O=C(NCc1ccc(F)cc1)c1ccccn1,-0.264920922
CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1,-0.106381801
COCc1ccccc1CNc1ccc2nnc(-c3ccccc3)n2n1,0.969947862
Nc1nnc(SCCSC2CCCCC2)n1C1CC1,0.581109864
CC(C)(O)CCn1cc2cc(NC(=O)c3ccn(C(F)F)n3)c(OCC3COC3)cc2n1,1.071218118
Cc1n[nH]c(C)c1CCCN(C)c1cncc(C(=O)N(C)C)n1,1.971797631
Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C,1.558763104
N#Cc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1,-0.295397226
CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1,-0.17045294
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,-0.150744256
CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,-0.871824053
c1nc(N2CCC3(CCCCC3)C2)c2cn[nH]c2n1,-0.096903631
Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(c3)CCO4)cc12,-0.243064456
Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,0.117710441
O=C(NCc1ccccn1)c1ccc(F)cc1Cl,-0.224915414
O=C(CC1c2ccccc2CCc2ccccc21)NCCN1CCOCC1,1.025765717
CCOc1ncccc1-c1nc(C)cc(NC)n1,-0.172673285
Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1,-0.225835938
Cc1cc(Cn2cnc(C#N)c2C#N)c2ccccc2n1,0.452816486
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,-0.099249078
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.878743868
CNC(=O)CC1CCN(c2ncccn2)CC1,-0.084611841
Cc1cc(F)ccc1NC(=O)c1cccc2cccnc12,-0.930131495
O=C(NCc1ncc(-c2ccccc2)o1)C1CCCCC1,-0.244377962
Cc1noc(C)c1-c1cc(-c2ccccc2Cl)nc(C2CC2)n1,-0.287221652
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,1.714754156
COc1cc(CNC(=O)NC2CCCCC2)cc(OC)c1O,0.621347066
CCOc1cccc(-c2cccc(N)n2)c1,-0.252563399
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,-0.118563535
CON(C)C(=O)c1cccc2c(C)c(C)[nH]c12,-0.322065913
COc1ccc2c(c1)CN(C(=O)c1cc(C3CC3)[nH]n1)CC2,0.027081622
CNc1nc(-c2cc(OC)cc(OC)c2)ncc1F,-0.389627958
Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,-0.33989325
Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1,-0.345917416
c1cc(-c2noc(CN3CCOCC3)n2)ccn1,-0.135463243
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CCc3cccc(Cl)c3)C2)n1,0.991696072
O=C(COc1ncnc2ccccc12)NC12CC3CC(CC(C3)C1)C2,0.079327819
CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,1.189141981
COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1,1.419535877
CN(Cc1cccc(Cl)c1Cl)Cc1cc(=O)n(C)c(=O)n1C,-0.08136574
Cc1cc(NC(=O)CCc2c(C)nn(C)c2C)no1,0.586986538
CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1,0.002661153
COc1cc(Br)c2c(=O)[nH]c(C)nc2c1,-0.160586357
OCCN1CCN(c2ccnc3ccc(Br)cc23)CC1,0.241565357
Cc1ccnc(NC(=O)CN2CCCC2=O)c1,0.327214183
Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cnccn4)CC3)c2c1C,0.969034354
c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1,1.921634638
Fc1ccccc1CNc1nc(-c2ccccc2)no1,-0.218367089
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1,0.987947303
Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2,-0.111068517
CN(C)C(=O)CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1,0.371628476
O=c1[nH]c2cnccc2n1Cc1ccccc1,0.18909678
CCCNC(=O)c1c(C)nn(-c2ccccc2)c1C,-0.175258334
COc1ccc(-c2nc(NC(C)C)ncc2-c2ncc[nH]2)cc1,0.805649524
O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O,0.629593493
Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1,-0.053479359
Cc1noc(COc2cccnc2C)n1,-0.151372422
O=c1c2sccc2nc2n1CCN(Cc1cc(F)ccc1F)CC2,-0.333995559
N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1,1.518767974
COc1cccc(-c2ccc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)o2)c1,0.168389411
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC1CCN(C(=O)C2CC2)CC1,1.923288591
CCCn1ncc2[nH]c(C3CCCCC3)nc21,0.1005288
Cc1cc(N)n(-c2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)n1,-0.147306971
COc1cc(C(=O)O)c(N)c(OC)c1OC,0.227921672
COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,0.903380095
Cc1cnn(Cc2nc(Cn3cccn3)no2)c1,-0.112816694
Clc1cnc(NCC2(CN3CCCC3)CC2)nc1,-0.134515284
CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1,0.42550367
Cc1ccc(-c2ccnc(O)c2C#N)cc1,-0.014884242
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCN(C)C(=O)C3)c12,1.608618262
Cc1cc(C)c2c(c1)CCCN2C(=O)c1ccc(-c2nnc(C)o2)cc1,-0.164228705
Cc1c[nH]c(CNCc2ccccc2CC(C)C)n1,0.578971619
CN(CCOc1ccccc1)CC(=O)NCCc1ccccc1,-0.138130078
Cc1noc(CCNc2ncnc3ccccc23)n1,-0.03353182
CNC(=O)Cc1csc(-c2ccc(C)cc2)n1,-0.150116795
Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O,-0.115722102
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,-0.16528713
Cc1ccc(=O)n(CCOc2cc(F)cc(Br)c2)n1,-0.224540134
O=C(CN1CCCC1=O)NCC1(CO)CCCC1,0.354338699
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0.78840851
c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1,1.422839195
CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)/C=C/C=C/c3ccc(C(F)(F)F)cc3)ccc2N1C,1.747138352
CC(C)CN1C(=O)C(=O)N(Cc2ccccn2)C1=O,-0.076945063
Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccncc4)CC3)c2c1C,1.461071039
CCc1nnc(Oc2cccnc2)c(C#N)c1CC,-0.107510911
COc1cc(-c2ccc(Cn3nc(C)cc3C)cn2)cc(OC)c1OC,0.216405758
Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1,-0.053185066
Cc1cccc(N(C)Cc2cnc(N(C)C)nc2)n1,-0.113886766
CCn1nc(CNC(=O)c2nc(C)c[nH]2)c2ccccc21,0.729599391
CC(=O)c1ccc2c(c1)CCN(CCC1OCCO1)CC2,-0.278074658
CCCc1nnc(NCc2cn3ccc(C)cc3n2)o1,0.544461675
CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCOCC1,0.975661664
Cc1ccccc1CCNC(=O)N(Cc1cccnc1)C1CCN(C)CC1,1.745512204
COc1ccccc1OC1CCN(Cc2ccccc2C#N)CC1,-0.25422443
CNC(=O)Cc1nc(-c2cncc(C)c2)cs1,-0.00963411
CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12,1.464313643
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,0.925531892
Cc1ccccc1N(CC(=O)N(C)C)S(C)(=O)=O,0.300899835
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)Nc1ccc(S(N)(=O)=O)cc1,1.080077137
O=S(=O)(Cc1csc(C2CCCC2)n1)C1CCCC1,-0.268931938
Cc1ccc(C(=O)C2CCN(CC(=O)NC(=O)Nc3ccccc3)CC2)c(C)c1,-0.252961342
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2,-0.000486
Cc1noc(C)c1CCC(=O)Nc1cccnc1,0.859932852
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1,1.476215767
COc1ccc(-c2cn3c4ccccc4nc3n2CCO)cc1,-0.410040804
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCC1,-0.16205936
O=C(NC1CCCC1)C(=O)c1ccc2c(c1)CCC2,-0.261492998
Cc1nc(C)c2c(C)c(C(=O)N(C)CCN3CCCC3)sc2n1,1.101141102
CN1CCC(N(Cc2cccnc2)C(=O)NCCCc2ccccc2)CC1,2.116985993
CN1CCCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1,1.298090245
CCc1cc(N(C)Cc2ccc(N)nc2)nc(C)n1,0.298174618
c1ccc(-c2noc(Cn3ccnc3)n2)nc1,0.158378661
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,1.493167369
O=C(CNc1ccc(C(=O)N2CCCC2)cc1)N1CCCCC1,0.761776726
CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,1.765298132
O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,0.612130045
CCN1CCN(C(=O)CNc2ncnc3onc(C)c23)CC1,0.565635584
Cc1cccc(C)c1CNC1(CCO)CCOCC1,-0.012197115
O=C(CN1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,0.33521163
CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1,0.251420912
CC(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1,0.503474828
CCCCOc1ccccc1-c1cc(C(=O)NCCc2cccs2)[nH]n1,-0.337784563
CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1,0.677908983
Fc1ccc(CN2CCCN(c3ccc4nnnn4n3)CC2)cc1,-0.217184651
COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1,-0.225720619
CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,0.117090365
CN(Cc1cccnc1)Cc1ccc(C#N)o1,-0.188640098
CCc1nnc2n1CCN(C(=O)c1ccccc1Oc1cccnc1)C2,1.788616162
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,0.117165561
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,-0.500333969
CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1,0.257529654
CN1CC(=O)N(CCCC(=O)Nc2cccc(C#Cc3cccs3)c2)C1=O,0.63114069
CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,0.425703345
CN1C(=O)[C@H]2CN(CC3=CC[C@H]4C[C@@H]3C4(C)C)C[C@H]2C1=O,-0.114810548
O=C(CCc1cn[nH]c1)NCCCn1cc(Cl)cn1,1.25745022
O=C(NCc1ccc(F)cc1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1,0.683271661
CC(=O)N1c2ccc(S(=O)(=O)Nc3cccc(-c4cnco4)c3)cc2CC1C,1.058844114
CN(C)C(=O)COc1ccc(N)c(F)c1,-0.115530568
COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1,-0.303720877
CCCCNC(=O)c1cccc2ncccc12,-0.199648056
COc1cc2nc(N)sc2cc1OC,-0.175465056
c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1,-0.346756366
N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1,-0.00653213
CCOC(=O)Cc1c(C)[nH]c2c(-c3ccccc3)cnn2c1=O,1.254105924
CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1,-0.250166099
CC1(CNC(=O)N2CCN(Cc3ccon3)CC2)CCCC1,0.315617108
c1ccc(N2CCOCC2)c(CNc2cc(N3CCCC3)ncn2)c1,0.32079367
O=c1cc2c(n[nH]1)-c1cnc(N3CCCCC3)nc1CC2,-0.248334943
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,-0.298566333
N#CCCN(C(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2,-0.274595068
O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,0.649112619
O=C1CCC(=O)N1CCSc1ncc(-c2ccc(F)cc2)[nH]1,0.379230874
CCc1nc(C)cc(N2CCCC3(CCNCC3)CC2)n1,1.511064263
CC(C)(O)C(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,1.186759149
CC(C)C(=O)N1CC(Cc2nccc3ccn(C)c23)C1,0.862395891
CCc1nnnn1Cc1noc2c1CCCC2,-0.101019422
O=C(NCC1=CCCN(Cc2cc(F)ccc2Cl)C1)c1ccco1,-0.161329885
O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1,0.007590191
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12,0.260888582
O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1,1.113887252
O=C1CCCN1CCCc1nc(Cc2c(Cl)cccc2Cl)n[nH]1,1.894483154
O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)cc2)cc1,0.775157765
CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C,0.545512665
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,0.170311364
COc1cc(C)cc(OC)c1-c1ccc(-c2nn[nH]n2)cc1,0.294728229
Clc1snnc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.116505637
COc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1,-0.156317083
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.073002787
O=C(CCCOc1ccccc1)N1CCCC1,-0.199949896
COCC(=O)Nc1ccc(NC(=O)Cc2cc(C)ccc2C)cc1,0.078246234
CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(Cc4cccs4)C3)c2n1,1.349036119
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,-0.280852879
NC(=O)COc1ncnc2ccccc12,0.10471014
CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1,0.97517027
CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,0.297773947
c1ccc(-c2nc(CSc3ccc(-n4cccn4)nn3)cs2)cc1,-0.266737675
O=c1[nH]c2ccccc2n1C1CCN(CCc2ccccn2)CC1,1.69019608
CC(C)c1nc2c(n1C)CCN(c1ncnc3ccsc13)C2,0.515902114
CCCN(CCC1=CCCCC1)C(=O)Cc1n[nH]c(=O)[nH]1,1.051398713
CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1,-0.287352908
COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1,-0.315386086
CC(C)N(C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1,0.537951383
Fc1cc(-c2ccncc2)ccc1CNc1ncccn1,-0.074381912
N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,1.550719905
CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1,-0.355045911
CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1,0.056857032
O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21,0.484987413
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,-0.290190042
O=C(CCCc1ccc(F)cc1)N1CCN(c2ccccc2)C(=O)C1,-0.047852355
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.582757474
CC(C)OCCS(=O)(=O)N1CCc2ccccc2CC1,-0.17624029
Cc1cc(C)c(-n2cccn2)c(-c2cn(C[C@@H]3CCCO3)nn2)c1,0.071315774
N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1,0.017556898
CC(=O)NC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1,1.338279842
CC(C)Cn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C,0.291271951
COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN(CC(=O)N4CCCC4)C3)ccc12,1.642548194
Cc1cnc(N2CCSCC2)nc1N1CCSCC1,-0.160689523
O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1,-0.181113798
COc1ccc2cc(C(=O)NCc3nnc4n3CCCCC4)ccc2c1,1.546705497