deployment/deployment_2/train.csv

SMILES,y
CCc1cc(NCc2cccc(OCCOC)c2)ncn1,1.691258358
Cc1noc(C2CCN(CCc3ccccc3)CC2)n1,1.8049568
CN(C)c1cccc(C2CCN(c3ncccn3)CC2)n1,1.22685757
CN1CCc2nc(NC(=O)c3cncn3-c3ccccc3)sc2C1,1.63748973
COc1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)no2)cc1,-0.455931956
c1ccc(CNc2nn3nnnc3c3ccccc23)cc1,-1.0
Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCCCCC3)c2C)n1,1.737192643
COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,0.672097858
Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,1.836165816
Cc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cc1,1.056904851
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1,0.146128036
Cc1cc(F)ccc1C(=O)NCc1ccc(O)c(O)c1,1.606918526
Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,0.748188027
Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,-0.721246399
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1,1.803115555
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,1.663229635
CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Cl)c1OC,1.356599436
Cc1cc(NC(=O)C2CCN(c3ccncc3Cl)CC2)no1,1.462397998
Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1,1.791339704
c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1,-0.537602002
CON(C)C(=O)CCc1c(C)nn(C)c1C,1.534026106
COCCNc1ncnc2ccsc12,1.610127613
CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)CC1,1.872447648
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,1.041392685
CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1,1.689885759
CC(C)NC(=O)c1cc(-c2ccccc2)n(-c2ccccn2)n1,1.73295637
Cc1ccc(NC(=O)CN2CCCC(c3nc4ccccc4o3)C2)cc1C,1.0
CCc1ccccc1-c1cn(CCc2cnccn2)nn1,1.441695136
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1cccnc1)C2,1.974741905
Cc1cc(F)ccc1NC(=O)c1cccc2cccnc12,-0.356547324
COc1cc(CNC(=O)NC2CCCCC2)cc(OC)c1O,1.892150278
CN1CCC(NC(=O)COc2ccc(C#N)cc2)CC1,1.546295835
CC(c1nnc(-c2cccs2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.755112266
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,0.880813592
CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1,1.722551662
O=C(CC1CCCC1)NCc1ccncc1,1.763278211
Cc1cccc(OC2CN(C(=O)Cn3c(C)nn(-c4ccccc4)c3=O)C2)c1,0.7084209
CCn1nc(C2CCCC2)nc1-c1ccncc1,1.431363764
CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1,1.662568967
CC(=O)Nc1ccc2nc(C)cc(O)c2c1,1.587710965
Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1,1.616790486
Cc1nc(N2CCOc3ccccc3C2)c2cnn(C)c2n1,1.631849462
Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,1.624488363
COc1cc(F)c(NCC(=O)Nc2ccc(C)cc2)cc1OC,1.678062905
CS(=O)(=O)NCCc1ccc2c(c1)OCCO2,1.50758604
Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1,0.786751422
CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,1.561101384
CON(C)C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1,0.008600172
O=C(NCC1CC1)c1ccc(-n2ccnc2)nc1,1.654946227
CCCC(=O)Nc1ccc(C)c2ncccc12,1.700703717
Cc1noc2nc(-c3ccccc3F)cc(C(=O)O)c12,1.592287816
CC(=O)Nc1cc(CCC2CCNCC2)ccn1,1.707399831
CC#CCNc1ccc(-n2cnnn2)c(C)c1,1.28780173
O=C(c1cc(Oc2cccc(F)c2)nc2ccccc12)N1CCOCC1,1.206556044
CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)c1C,0.711807229
Cc1cc(C(=O)N2CCOC(C)(C)C2)cc(C)c1OCc1cccnc1,1.688864568
Cc1noc(NCc2cccc(-c3cccnc3)c2)n1,1.539327064
COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1,1.599555591
CS(=O)(=O)N1CCC(Nc2ccc3ccc(F)cc3n2)CC1,1.722387094
CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,0.431363764
CSCC(=O)N1CCN(C(=O)CSC)C2(CCCCC2)C1,1.703549298
Fc1ccc(F)c(-c2nc(C3CCOCC3)nn2-c2cccnc2)c1,1.545430829
CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2,1.783903579
O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1,1.667452953
Nc1ccc(Oc2ccccc2F)nc1,1.408070286
N#Cc1ccc(CN2CC(n3cccn3)C2)cc1,1.562768543
O=C(NCc1cc(F)cc(F)c1)c1ccccn1,1.637189422
Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1,1.573567773
O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,1.645422269
COc1ccc(-c2nc(CC(N)=O)sc2C)cc1.Cl,1.481442629
O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)N1CCc2ccccc2C1,1.699404082
Cc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1,-0.070581074
CCCn1ncnc1-c1ccccc1SC,1.29841638
Clc1ccc(NCc2ccoc2)nn1,1.331629718
Cc1nnc(NC(C2CC2)C2CC2)c(C#N)c1C,0.877371346
COc1ccc(N2N=C(C)/C(=C(\C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,1.319314304
O=C(CCCc1ccc(F)cc1)N1CCN(c2ccccc2)C(=O)C1,1.692053365
Cc1ccnc(C2CCN(C3CCCC3)CC2)n1,1.205745541
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1,-0.346787486
Cc1cccc(-c2ncc(CNCc3ccccc3-n3cccn3)cn2)c1,1.349277527
CNC(=O)c1ccc(N(C)C2CCC2)nn1,1.674585602
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1,1.905256049
Cc1cc(C(=O)Nc2cccc(-c3cnco3)c2)c2c(C)nn(C)c2n1,0.941014244
CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.688775655
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,1.560862695
COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)[nH]n1,-0.214670165
Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1,1.576226137
N=C(N)N/N=C/c1c(Cl)cccc1Cl,1.701481636
C1CCN(c2nc(NC3CC3)nc(N3CCCCC3)n2)CC1,-0.207608311
O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC(Oc2cccnc2)CC1,1.385248682
CCOC(=O)N1CCC(C(=O)Nc2cccc(C)c2)CC1,1.750354089
O=C(Cn1ccnc1)NCc1ccccc1F,1.688063697
COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1,-0.698970004
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCCC(c2nc3ccccc3o2)C1,1.751663946
CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1,1.754806855
CCc1ncnc(N(C)Cc2ccc(N)nc2)c1F,1.542825427
COc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)cc1,1.813647695
O=C(C1CCCN(c2ccc(Cl)nn2)C1)N1CCc2ccccc2C1,1.696793085
CC(C)c1ccc2c(c1)[C@H](NC(=O)Cn1ccnn1)CCC2,1.099335278
CCCNC(=O)C1(Cc2ccccn2)CCOCC1,1.930745328
Cc1sc(-c2ccccn2)nc1-c1ccc(NC(=O)C(C)C)cc1,0.149219113
C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,1.573741642
Cn1nc(-c2cn(Cc3ccc(CO)cc3)nn2)c2c(Cl)cccc21,1.283301229
COc1cc(/C=C/c2nccc(C#N)n2)ccc1F,0.514547753
CN(Cc1cnccn1)C(=O)c1cc(-c2ccc(F)cc2)on1,1.203848464
O=C(NCCc1ccc2c(c1)OCO2)C1CCCC1,1.624178926
C/N=C(\NC#N)NCCSCc1nc[nH]c1C,1.619093331
Nc1nc(N)c2c(Cl)c(Br)ccc2n1,1.391111614
CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1,1.504742636
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.818225894
N#CCCN(C(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2,0.857332496
Cc1cc(C)c(NC(=O)Cn2nnn(-c3cccs3)c2=O)c(C)c1,-0.113509275
Cn1cc(-c2ccnc(/C=C/c3ccc(F)cc3Br)n2)cn1,-0.167491087
COc1ccc(-c2nnc3ccc(C(F)(F)F)cn23)cc1OC(C)C,1.360025089
CN(C)CCN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncc(-c2ccccc2)n1C,1.771954749
CCc1ccc(-c2nccn2CC(=O)Nc2ccc(C)cc2F)nc1,1.451325808
Clc1ccccc1CNCc1ccc2c(c1)OCCO2,1.389520466
Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2F)nc1,1.73239376
Fc1cccc(Oc2nnnn2-c2ccccc2)c1,1.116275588
COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,1.955976222
CCOC(=O)N1CCN(C(=O)Nc2cccc3c2CCCC3)CC1,1.712902125
Cc1ccc2nc(C)c(C(=O)NOCc3ccccc3)cc2c1,1.304490528
C=CCn1cnc2c(Cl)cc(-c3ccc(C(=O)NC4CC4)o3)cc21,1.520745472
Cc1cccc(Oc2ncccc2N)c1C,1.656385719
OCc1ccc(Cn2cc(-c3cc(F)ccc3-n3cccn3)nn2)cc1,1.538322333
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,1.704665185
CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21,1.693726949
Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,1.683767261
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0.916980047
Cc1cc(F)ccc1NC(=O)Cn1cncn1,1.545925329
CSCc1noc(COc2ccc(F)cc2F)n1,1.238046103
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21,1.727785174
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1,1.761927838
O=C(NC1CC1)c1cccc2cccnc12,1.528788192
COc1cc(C#N)ccc1Oc1nc2ccccc2o1,0.939519253
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,1.780317312
Cc1cccc(NC(=O)c2ccc3ccccc3c2)n1,0.068185862
O=C(C1CC1)N1CCCC(C(=O)N2CCc3ccccc3C2Cc2ccccc2)C1,1.653694795
CN1CCCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1,1.636588184
COc1ccc2c(c1)CN(C(=O)c1cc(C3CC3)[nH]n1)CC2,1.13481437
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1.614833965
Cc1ccc(S(=O)(=O)NC(=O)c2c(C)cc3n2CCn2c(C)ccc2-3)cc1,1.519827994
COCCS(=O)(=O)N1CCC2(Cc3ccccc3C2)C1,1.732634968
O=c1[nH]c2ccccc2n1C1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1,0.389166084
CN(C)c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1,-0.091514981
Cc1nnnn1CCN(C)c1ccccc1,1.048053173
COc1ccc2nc(C)nc(N3CC(O)(c4ccc(F)cc4)C3)c2c1,1.288472801
Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)O,1.409933123
Cn1ncc2c1CCc1sc(NC(=O)c3cccnc3)nc1-2,1.034227261
O=C1CCC(=O)N1CCN1CCCCc2ccccc21,1.746244872
Cc1nc(C#N)c(C#N)n1Cc1csc(-c2cccs2)n1,1.508529719
Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1,0.98811284
COc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1,1.355259906
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1,1.691965103
Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1,1.159567193
O=C(Nc1ccccc1)Nc1ccccc1,0.591064607
CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C(C)C)cc2)CC1,0.431363764
COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,1.693199145
Cc1cccc(OCCn2c(N)nc3ccccc32)c1,1.592398846
CON(C)C(=O)Cc1c(C)[nH]c2ccccc12,1.724029973
Cc1cc(C(=O)Nc2cccc3ncccc23)on1,1.656768779
Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1,1.748730556
COc1ccc(CCn2c(C3CC3)n[nH]c2=O)cc1,1.452553063
COc1cccc(NC(=O)C2CNC2)c1,1.470116353
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)C2,1.864511081
COc1ccc(-c2c(C)n[nH]c2C)cn1,1.167612673
O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O,-0.045757491
Nc1nc2ccccc2nc1N1CCCC1,1.474944335
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1.75089392
Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O,-0.795880017
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,1.81640703
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1,0.217483944
Cc1cccc(CNc2cccc3c2CCN(S(C)(=O)=O)C3)c1,-0.455931956
CC(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)[nH]2)CC1,1.790707287
CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,1.561339941
Cc1ccc(C)c2c(O)cc(CN3CC(c4ccccn4)C3)nc12,1.765817515
Cc1csc(N2CCN(Cc3ccc(OCC(F)(F)F)nc3)CC2)n1,1.491781776
Cn1c(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)cc(=O)n(C)c1=O,1.775901579
CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,1.89187183
Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,1.483301952
COc1ccc(CNCc2cccc3ccccc23)cc1,1.673941999
Cn1c(=O)c2c(nc3n2CCN3Cc2c(F)cccc2Cl)n(C)c1=O,0.713490543
CC(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1,1.773786445
CNC(=O)c1cnc(/C=C/c2csc(-c3cccs3)n2)s1,0.948412966
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,1.752816431
O=C(NCc1ccc(F)cc1)c1ccccn1,1.541828767
CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(-n2ccnc2)nc1,1.733438027
N#CCc1ccc(NC(=O)C2CC2)cc1,1.485011215
Cc1ccc(NC(=O)C(C)(C)c2ccccc2)nc1,1.486005186
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,1.994141111
O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,0.45484486
Cc1ccc(-n2cc(C(=O)NCCN(C)C)nn2)cc1C,1.453624074
Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,1.667452953
Cc1ccc(CC(=O)Nc2nc(C)no2)cn1,1.631545228
Cc1ccc(-c2nc(CC(=O)NCCC(C)C)cs2)cc1,0.912222057
COc1ccc(CN(C)c2ncncc2Br)cc1O,1.74530906
Cc1cc(C)cc(C(=O)NCCCNc2ncccn2)c1,1.720448737
Nc1nc2c(N)ncnc2[nH]1,1.250420002
CNc1cc(CC2CCNCC2)ncn1,1.486005186
O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1,1.658869592
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,-0.698970004
N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O,1.769377326
COc1cncc(-c2ccnc3[nH]ccc23)c1,1.380211242
Cc1cccc(OC2CCN(CC(N)=O)CC2)c1,1.897517129
Cc1ncc(CN(C)c2nnc(C)c(C)c2C#N)s1,1.45591024
Cc1cc(C(=O)O)c2ccc(F)cc2n1,1.394451681
NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.776773802
O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21,0.318063335
COc1cc2cc(N)c(C3CCN(C(=O)C(C)(C)C)CC3)nc2cc1OC,1.72427587
CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1,1.316808752
CC(C)Oc1ccc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)cc1,-0.26760624
Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F,1.87875152
Cn1c(=O)n(Cc2cccc(OC(F)F)c2)c2cnccc21,1.690993032
CN(C)S(=O)(=O)N(C1CCCC1)C1CC1,1.513350799
COc1ccc(C2(NCc3cnn(-c4ccccc4)c3)CCCC2)cc1,1.759063188
CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1,-0.585026652
COc1ccc(-c2[nH]c3ncccc3c2CN(C)CCOc2ccccc2OC)cc1,-0.522878745
CCOc1cccc(CNCCc2c[nH]c3ccccc23)c1,1.863263364
Cn1ccc2c(C(=O)Nc3ncn(Cc4cccnc4)n3)cccc21,1.62838893
Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1,1.642365581
Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1,0.712649702
O=C(NC1CC1)c1cccnc1Oc1ccccc1,1.814513952
Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1,-0.301029996
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)COc3ccccc3F)C2)n1,1.745465169
CN(CCN(C)C1CCCC1)C(=O)c1ccc(-c2nc[nH]n2)cc1,1.56549363
CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1,1.522574633
Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1,1.562292864
Cc1cc(C)nc(NCc2cnc(C)c(C)c2)n1,1.124178055
Cc1nccc(-c2cccc(NCC(=O)N(C)c3ccccc3)c2)n1,1.582290683
O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21,0.615950052
NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2.018076064
Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)cn1,1.610873
CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N,1.467756051
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,0.380211242
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,0.691081492
O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1,1.69862243
O=C(NCc1nncn1-c1ccccc1)C1CCCC1,1.636086515
CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2,1.623662707
O=C(Cc1csc(-c2ccc(F)c(F)c2)n1)NCC(F)(F)F,-0.443697499
COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1,-0.045757491
O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3sccc23)CC1,0.62838893
COc1ccc(-c2cccc(C3CCCN(C(=O)C4CCCC4)C3)n2)cc1,0.389166084
Cc1ccsc1-c1nc(CN(C)CCc2cn[nH]c2)c(C)o1,1.746166964
O=C(NC[C@H]1CCN(c2ccccc2)C1)N1CCc2sccc2C1,1.226599905
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,-0.522878745
CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1,1.230704314
c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1,-0.769551079
Cc1cc2ccccc2n1CC(=O)N1CCc2ccc(O)cc2C1,1.094471129
CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,1.632963168
O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1,-0.698970004
CC(C)c1cnc(COc2ccc(Br)nc2)o1,1.61992771
CCN1C(=O)CC[C@H](C(=O)N2CCc3cc(F)cc(C)c3C2)[C@H]1c1ccncc1,1.846646329
Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1,-0.017728767
c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1,1.195346058
O=C(CCc1cccs1)Nc1ccc(N2CCOCC2)cn1,1.507720977
COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,0.498310554
O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,1.491501766
Cc1cccc(NC(=O)c2cccc3ncccc23)c1,0.685741739
Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1,1.692318044
CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1,1.95438725
N#Cc1ccc(C(=O)Nn2cnnc2)cc1,1.254789687
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,1.589949601
CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1,1.684845362
O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(-c3ccccc3)cccc12,1.230448921
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,1.706290957
COc1ccc(NC(=O)c2snnc2C)c(OC)c1,0.564666064
O=C(Nc1ccccc1-n1ccnc1)c1cccs1,1.887673552
CN(C)C(=O)Cn1cc(C(=O)O)ccc1=O,1.3232521
Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C,1.681422156
CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccccc1C#N,1.606703741
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2,1.360025089
N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12,-0.13667714
CNC(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1,-0.119186408
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,0.579783597
c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1,1.690107439
Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1,1.574031268
Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,1.633569443
CN(CC(=O)Nc1ccncc1)C1CCCC1,1.610553705
Cc1cc(CN2CCN(c3ncccn3)CC2)on1,1.564547712
N#Cc1ccc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)c(F)c1,1.117271296
Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,1.660770644
O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,0.173186268
Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1,1.058426024
COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)cn1,1.40654018
Cc1ccccc1N(CC(=O)N(C)C)S(C)(=O)=O,1.669595781
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2,1.791339704
CCCCCCNc1ncnc2[nH]ccc12,1.26904571
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,1.713826424
C=C(C)COc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1,1.429590802
O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1,1.33825723
COc1ccc(CNC(=O)c2nnn(-c3ccc(OC)cc3)c2N)cc1,1.062205809
Fc1ccc(NCc2cccc(OCCN3CCOCC3)c2)nc1,1.598024072
O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.706717782
c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,1.550961752
CN(C)C(=O)CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1,1.64246452
N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1,1.718086295
CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)C12CCCCC2,1.705007959
CNc1nc(C2CCNCC2)nc2c1CN(C)CC2,1.559308011
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,1.004321374
Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1,1.2509077
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,1.47957531
CC(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1,1.613841822
COc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1F,1.492760389
CN(Cc1nnc(C2CC2)n1C)C(=O)C1C2CC3CC(C2)CC1C3,1.666892211
NC(=O)c1sc2cc(F)ccc2c1Cl,-0.301029996
Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccncc4)CC3)c2c1C,1.884058647
CN(c1ncc(Br)cn1)C1CCS(=O)CC1,1.882638362
NC(=O)Cn1nnc(-c2ccccc2)n1,1.041392685
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,1.628695383
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,1.8409212
C#CCNC(=O)Cc1coc2cc(OC)ccc12,1.751587005
O=C(c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1,1.794488047
O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,1.36361198
Cc1nc(CNC2CCN(C(=O)C3CC3)CC2)cs1,1.629409599
CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1,1.704150517
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,1.924795996
Cc1cc(NC(=O)CN(C)c2c(F)cccc2F)on1,1.84135947
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.710117365
O=C(O)CCn1c2ccccc2c2ccccc21,1.716086854
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,1.155336037
Cc1ccc(C(=O)Nc2ccccc2C#N)cc1,1.016197354
COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,1.979775933
NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1,1.799340549
Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1,1.683947131
NCc1ccc(Oc2ccccc2)nc1,1.342422681
O=C1C(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1c1ccccc1,1.792741786
CN(C)S(=O)(=O)Nc1ccc(-n2ncc3ccccc32)cc1,1.589837943
CN(C)C(=O)c1sc2nc(C3(C)CCN(c4ncccn4)CC3)ccc2c1N,1.818555779
O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1,1.529558673
COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,1.46686762
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,1.543074235
CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O,1.704150517
O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,0.785329835
COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0.311753861
Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1,1.631950826
Cc1nn(C)c2ncnc(N(C)Cc3cccc(Cl)c3)c12,1.351796307
O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCC(n2cccc2)CC1,1.019946682
Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C,1.553883027
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,-1.0
Cc1ccc2c(c1)cc(CNCCc1ccccc1)c1nnnn12,1.396722279
O=C(Nc1cccc(-c2cnco2)c1)C1(c2cccc(F)c2)CCOCC1,1.626032248
Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,-0.070581074
Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccccc2)CC1,1.646403726
CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCN(C)C)ccn3n2)cc1,1.746089043
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,0.774516966
CC(=O)Nc1cnn(CC2CCN(C)CC2)c1,1.371067862
O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1,1.628082261
c1ccc(C(c2ccccc2)c2noc(Cn3cnc(C4CC4)n3)n2)cc1,1.419790586
Cc1ccc(C(=O)NCCc2csc(C)n2)cn1,1.606381365
O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1,1.906873535
CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1,-0.408935393
O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,1.817895757
Cc1ccc(-c2ccc(=O)n(Cc3ccncc3)n2)cc1,1.629409599
COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1,0.908485019
COc1ccc(-c2ccc(CN(CCN3CCOCC3)Cc3cccnc3)cc2)cc1,1.800442121
N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl,1.495544338
COc1cccc(-c2nc(C(=O)O)cs2)c1OC,1.576571684
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.229809783
O=C(NCCCn1ccnc1)N1CCC12CCC2,1.614053106
Cc1cc(C(=O)NCCc2ccccn2)c(C)s1,1.613630435
Cc1nc(Cn2ncc3ccccc3c2=O)cs1,1.653887558
Cc1c(C(=O)NCc2cnc(N(C)C)n2C)sc2ccccc12,1.707570176
COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1,1.440279213
Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cn1,1.50501424
O=C(Nc1ccc(F)cc1)[C@H](O)c1ccccc1,1.632457292
O=C(c1ccccc1-n1cccn1)N1CCN(Cc2cccnc2)CC1,1.735439203
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)s1,-0.455931956
O=C(Nc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,0.767897616
Cc1ccc(C)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,1.077367905
CC(C)C(=O)Nc1ncc(-c2ccccc2)s1,-0.259637311
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.567849451
COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1,1.50242712
Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O,-0.040958608
Cc1nnc(NCc2cccnc2)c2ccccc12,1.476106717
CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1,-0.148741651
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1,0.230448921
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,1.975431809
CCc1c(N)cnn1-c1ccccc1C,1.569841899
Cc1sc2ncnc(OCC(=O)NC3CCCCC3)c2c1C,1.236537261
Cc1noc(CCNc2ncnc3ccccc23)n1,1.581608366
CCCn1cnnc1Cn1ccnc1-c1ccc2occc2c1,1.456821348
CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1,1.635986112
Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,1.773420723
C#CCN1CCN(Cc2nc(O)cc(C(F)(F)F)n2)CC1,1.632659713
Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,1.465382851
COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,0.63748973
O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.201397124
CC(C)c1nc(NCc2cccnc2)n(C)n1,1.581608366
N#CCCn1nc(C(F)(F)F)cc1O,1.36398783
CCn1nc(Cc2ccc(OC)cc2)nc1Cc1sc(C)nc1C,1.458335626
Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,1.80611211
O=C(CCCc1cc(Cl)sc1Cl)N1CCC(O)CC1,1.478422188
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,1.538196578
O=C(c1ccco1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.843544212
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,1.759667845
O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,1.767823498
COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,-0.045757491
CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1,1.546666025
CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1,1.671635597
O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl,-0.431798276
Cn1c(NC(=O)C2CC2c2ccc(Cl)cc2)nc2ccccc21,-0.522878745
CC(C)N1CC[C@H](c2nnc(-c3cncn3C)o2)C1,1.594282029
CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1,1.497482537
CCn1c(=O)c2cc(OC)c(OC)cc2n(Cc2ccc(Cl)cc2)c1=O,-0.397940009
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,1.247359422
COc1cccc(/C=C2/N=C(c3ccccc3)NC2=O)c1OC,-0.48148606
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,1.737987326
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,1.033423755
O=C(O)CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,1.783188691
O=c1[nH]nc(CCCN2CCOCC2)n1-c1cccc(Cl)c1,1.606381365
Cn1cc(-c2nc(C(=O)Nc3cccnc3-n3cncn3)cs2)cn1,0.282168778
COc1c(N)ncnc1N1CCCC(C)(C)CC1,1.583878599
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,1.412124406
Cc1nn(C)c(C)c1NC(=O)CN1CCC2(CCCCC2)CC1,1.941262909
CCOc1ccc(-c2csc(N)n2)cc1,0.8162413
O=c1n(CCc2ccncc2)nnn1-c1ccccc1,1.363047595
Cc1cccnc1NC(=O)CCn1cnc2ccccc21,1.682145076
COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,1.718833718
O=C1N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1,1.498310554
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,-0.045757491
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1,1.562530769
CSc1cccc(-c2ccccc2-c2nnc(C)o2)c1,1.618466492
Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,-0.065501549
COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1,1.59900924
CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc(OC3CCCC3)cc2)CC1,1.859738566
CN(C)c1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1,1.133538908
O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)C1CCCCC1)C2,1.521661015
CNC(=O)c1ccc(N2CCCC2)nc1,1.540329475
CN(C)S(=O)(=O)Nc1ccc2sncc2c1,1.72916479
CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,0.644438589
O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,-0.086186148
Cn1cc(C(=O)O)c(-c2cccnc2)n1,1.610873
Nc1nc2c3ccccc3oc2c2ccccc12,-0.602059991
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,0.571126277
CCNc1ccnc(N(C)Cc2nc3ccccc3n2C)n1,1.567849451
CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2ccccc2O)CC1,-0.167491087
COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,0.69019608
COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1,1.670709595
CC1CC1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.507855872
CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O,1.512150537
COc1cccc(/C=C2/N=C(c3ccccc3C)NC2=O)c1OC,-0.455931956
O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,0.371067862
Cc1nc(C)c2c(C)c(C(=O)N(C)CCN3CCCC3)sc2n1,1.784831178
Cc1cccc2cc(C(=O)NCCSc3nccn3C)n(C)c12,1.524915148
c1ccc(-c2ccc(Cn3ccnc3-c3cc4n(n3)CCCNC4)cc2)cc1,0.661812686
Cc1ccsc1C(=O)Nc1nc2ccccc2s1,-0.537602002
CCC(=O)Nc1cccc(C(=O)N2CCN(C)Cc3ccccc32)c1,-0.698970004
CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,1.556302501
O=C(NCc1cccc(O)c1)Nc1ccccc1F,1.561578368
CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,-0.602059991
CCOc1ncccc1C(=O)Nc1sccc1C#N,0.053078443
Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1,1.868526887
Cc1cc2ncn(CC(=O)NC(C)(C)C)c2cc1C,1.592176757
Cc1nc(CN2C(=O)CN(C3CCCC3)C2=O)nc2ccccc12,1.633165354
COCCNC(=O)CN1CCN(c2nccn2-c2cccc(Cl)c2)CC1,1.784331948
N=C(NC(=O)OCc1ccccc1)c1ccc(CN)cc1,1.48586333
CC(=O)NCC1CCN(C(=O)c2ccc(C)nc2)CC1,1.73239376
C[C@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,1.422835969
COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1,1.521138084
COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1,1.67329744
O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1,1.765072201
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1,1.656098202
CCC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12,1.72607487
CC1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1,0.715167358
COCc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccc1OC,1.396722279
COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C,1.485721426
Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCC(C)CC1,1.675595056
NC(=O)Cn1ccc(-c2ccccc2)n1,1.607347777
Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,0.385606274
Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,1.409933123
COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC,0.826074803
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F,1.640580806
Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1,0.369215857
COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C,1.842921121
CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1,1.564666064
Cc1cc(C(=O)NCC2(c3ccccc3)CC2)on1,1.603360924
COCCc1nc(CCCn2cccn2)n(C2Cc3ccccc3C2)n1,1.330819467
Cc1ccc2c(CC(=O)N(C)CC(N)=O)coc2c1C,1.542949849
Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2,1.702430536
N#Cc1cnn(-c2nc(-c3ccc(Br)s3)cs2)c1N,0.278753601
Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1,1.880241776
CCCN1CCCN(c2ncccc2C#N)CC1,1.445136969
Clc1cccc(Nc2ncnc3[nH]ncc23)c1Cl,0.509874285
CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1,-0.657577319
CNC(=O)CC1CCN(c2ncccn2)CC1,1.698970004
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1,0.436162647
COCc1ccccc1CNc1ccc2nnc(-c3ccccc3)n2n1,0.447158031
O=C(CCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1,1.351409752
O=C(CN1CCCc2ccc(F)cc21)N1CCNC1=O,1.654561555
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2,1.062581984
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,1.824125834
C[C@@H](CO)Nc1nc(C(F)(F)F)nc2[nH]cnc12,1.602059991
O=C(O)Cc1nc2ccccc2[nH]1,1.002166062
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,1.545925329
CCOc1ccccc1CNCCc1c[nH]c2ccccc12,1.597804842
CNC(=O)CN1CCCN(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1,1.698100546
O=C(c1cnc(-c2ccccc2)s1)N1CCOC2(CCCC2)C1,1.591064607
O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1,-0.301029996
Cc1cccc(NCCc2cn3c(n2)CCCC3)n1,1.491361694
CS(=O)(=O)CCNc1ccc2ccc(F)cc2n1,1.728191399
Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1,1.683047038
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1,1.959851955
CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(Cn2ccnc2)c1,1.789580712
CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,1.546295835
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,1.653212514
CN(CCc1ccccn1)c1cnc2ccccc2n1,1.648847708
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.472024698
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,1.646893624
Cc1ccc(C(=O)NCC#Cc2ccccc2)cn1,1.647969458
Cc1csc(NC(=O)CCc2ccncc2)n1,1.580924976
FC(F)(F)c1nc(Nc2ccc(-n3cnnn3)cc2)c2ccccc2n1,0.06069784
CC(C)CCNC(=O)c1ccc2ccccc2n1,0.862131379
Cc1nc(N(C)C)cc(C2(C)CCNCC2)n1,1.653598382
Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,0.591064607
Oc1cccc(CN2CCN(c3ncc(Br)cn3)CC2)c1,0.694605199
CCCC(=O)N1CCC(c2cccc(C)n2)CC1,1.604226053
O=C(Cc1c(F)cccc1Cl)Nc1cccc2cnccc12,0.320146286
CCOC(=O)c1ccc(S(=O)(=O)N2CCc3cc(C(=O)OC)ccc32)cc1,-0.080921908
COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1,1.191171456
Fc1ccc(-c2nnc(CN3CCC(c4c[nH]c5ccccc45)CC3)o2)cc1,0.903089987
CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12,1.790777601
COC(=O)c1cc(F)c(C)c(NC(=O)CCCc2ccccn2)c1,1.633468456
Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1,1.332842267
Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1,-0.585026652
NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21,-0.823908741
O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1,1.05804623
C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.60906055
Cc1cc(CCCC(=O)NC[C@H]2CC[C@H](c3ccc(C(N)=O)c(C)n3)CC2)ccc1F,0.50242712
O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1,0.689308859
O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2,0.72427587
CNc1nc(N2CCCCC2)nc(N2CCCCC2)n1,1.430719888
CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0.397940009
O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1,1.755798657
Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1,1.637989781
CCC(Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1,1.07371835
CCOc1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cn1,1.600537294
Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br,0.309630167
CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1,1.660486016
Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1,1.626443025
Cc1ccc(-n2c(S)nnc2-c2ccc(O)cc2)c(C)c1,1.461348434
Cc1cc(-c2ccc(N)nc2)cc(C2CCN(C(=O)CCCc3ccc(F)c(C)c3)CC2)n1,0.926342447
N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2,0.892094603
O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2,1.75327657
CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1,1.797267541
CN(C)C(=O)OCCN1CCC(c2c[nH]c3ncccc23)CC1,1.698535493
O=C(NCc1ncc(-c2ccccc2)o1)C1CCCCC1,1.880298991
CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1,1.691700208
c1ccc(COc2ccc(CNCC3CCNCC3)cc2)cc1,1.401572846
Fc1ccc(-n2cc(/C=C/c3ccnnc3)nn2)cc1Cl,-0.568636236
CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,0.526339277
Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C,1.736715134
CCCCOc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1,-0.698970004
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,1.564666064
Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1,1.702861171
Cc1ccccc1C(=O)Nc1nc(C)c(C)s1,1.482158695
CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,1.670987603
CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12,1.251881455
CN1CCC(NS(=O)(=O)C2CN(C(=O)c3cccc(Cl)c3)C2)CC1,1.754348336
CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1,1.380934463
COc1ccc(F)cc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.779596491
Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2,1.472756449
CC(C)c1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc2nonc12,1.727785174
Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,-0.677780705
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,1.673020907
O=C1CSc2ccc(C(=O)Nc3cc(C4CC4)n[nH]3)cc2N1,0.63447727
O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1,1.750199728
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,1.095518042
CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O,1.802157753
CNc1ncc(-c2nc(C3(c4ccccc4)CC3)nn2C(C)(C)C)cn1,0.582063363
Cc1ccc2c(c1)c(Cn1ccnc1-c1cccc(C)n1)nn2C,1.516535374
NC(=O)c1cnc(NC2CC2)nc1CCNC(=O)C1(c2cccc(F)c2)CCOCC1,1.888123307
COc1ccccc1CC(=O)NC1CCN(C)CC1,1.635282638
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.662757832
O=C(CSCCCn1c(=O)[nH]c2ccccc21)N1CCCCC1,1.77524626
CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1,1.3818368
CN(c1ncnc2c1cnn2CCO)C1CCCCC1,1.650307523
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,1.059184618
Cc1cccn(Cc2ccccc2F)c1=O,1.450249108
CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1,0.414973348
CC(C(=O)Nc1ccccc1)N1CCCN(c2nccs2)CC1,1.569958818
Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F,-1.0
CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1,1.664547962
CCc1nnc(NC(=O)Cc2c(C)noc2C)s1,1.649237472
CSCc1c(C(=O)NC(C)C)oc2ccccc12,1.445604203
CCc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1,1.830396176
CN(C)c1ccc(-c2ccc(COCc3cccs3)cc2)nn1,0.130333768
CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1,-0.187086643
CCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O,-0.301029996
CONC(=O)c1cn(-c2ccc(Br)cc2)cn1,1.803525396
Cc1nc(Nc2ccc(F)cc2)nc2c1ncn2-c1ccc(F)cc1,-0.853871964
O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1,0.568201724
Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1,1.704922291
CC1(C)O[C@@](C)([C@H]2CC3(CCNCC3)CO2)CC[C@@H]1O,1.62910365
Cc1ccc(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2)o1,-0.431798276
Cc1nnc(N2CCC(CNc3ccc(C#N)cn3)C2)c(C#N)c1C,0.911157609
CCC(CC)NC(=O)c1cc(C)nc2onc(C)c12,1.65829765
Cc1ccc(C)c(CN2C(=O)C(=O)N(CC(C)C)C2=O)c1,0.243038049
N#Cc1cccnc1Nc1cnn(Cc2ccccc2)c1,0.57054294
Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1,1.81391442
O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1,1.546542663
Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1,1.785685668
O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1,1.635986112
Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1,1.353916231
Cc1cc(C)n(-c2ccc(C(=O)NCc3cccnc3)cc2)n1,1.65724713
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCCO4,1.905903766
c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,1.471438407
COc1ccc(Br)c(-c2nnc(N)o2)c1,1.393926007
Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1,1.726156466
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,1.733036683
N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1,1.398981067
CCC(=O)N1CCCC(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2C)C1,1.738780558
Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1,1.558708571
O=C1CCCc2c1[nH]c1cc(-n3ccnc3-c3ccncc3)ccc21,0.814913181
Cc1cccnc1NC(=O)CCc1ccc(F)cc1,1.580468784
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CNC1,1.5132176
Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1,1.217483944
CN(NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1,1.764549719
c1ccc(CN2CCn3nccc3C2)cc1,1.184691431
Cc1cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ncn1,1.713574538
COc1cccc(-c2cccc(N)n2)c1F,1.260071388
CON(C)C(=O)c1cccc2c(C)c(C)[nH]c12,1.498723971
Cc1nc(C2CCN(CC(N)=O)CC2)no1,1.787956123
O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1,1.569958818
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,1.300812794
COc1ccc(N)cc1N1CCOC1=O,1.508395033
CN(Cc1sccc1Br)c1nccnc1C#N,0.929418926
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,1.97482245
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,1.482158695
C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1,1.695043659
CC(C)[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,1.042378598
Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,1.343408594
CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C,1.491501766
Cc1cc(F)ccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21,-0.508638306
O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1,1.535800291
c1ccc2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)cnc2c1,0.380211242
O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1,1.610127613
Brc1cc2c(cc1Cn1cncn1)OCCCO2,1.536432176
COc1ccc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)cn1,1.418301291
Cc1cccn(Cc2cccnc2)c1=O,1.672097858
CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,0.819543936
c1ccc(Cc2n[nH]c(CSc3ccccc3)n2)cc1,1.226084116
Cc1ccccc1-n1cc[nH]c(=O)c1=O,1.766635886
CN(C(=O)C1CCN(c2ncccn2)CC1)C1CCCCCCC1,1.69399061
CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.461648568
CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,0.413299764
CC(C)Cn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C,1.743039155
COc1ccc(Nc2ncnc3sccc23)c(OC)c1,1.60346916
NC(=O)C1(CCCc2ccccn2)CCNCC1,1.587486465
COc1cc(F)ccc1-c1ncccc1NC(=O)C(C)C,1.539703239
Cc1ccc(NS(C)(=O)=O)c(C(=O)N(C)c2ccc3ccccc3c2)c1,1.735439203
CC(=O)Nc1ccnn1C1CCN(Cc2ccccc2C#Cc2ccccc2)CC1,1.412292509
CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1,1.643353962
COc1ccccc1C(=O)Nc1cccc(C#N)c1,1.519040039
COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,1.592620821
CCCC(=O)Nc1ccc(-n2cccn2)nc1,1.655426588
CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C(C)(C)C)C3)c2n1,1.64246452
CC(=O)Nc1ccc(C(=O)N2CCc3ncncc3C2)cc1,1.527114112
CC(C)CN(c1ncnc2c1cnn2C)C1CC1,1.470851325
CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl,1.384263786
CCn1nccc1-c1n[nH]c(=O)n1Cc1ccccc1,1.430719888
Cc1ccc(N/N=C2\C(=O)N(C)N=C2Nc2ccccc2Cl)cc1,-0.301029996
c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1,-0.107905397
Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1,1.719828286
O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1,-0.096910013
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.720159303
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,1.8896378
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,-0.744727495
CCCc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2,0.487138375
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC,-0.721246399
Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1,0.693726949
O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1,1.709269961
CC(C)(C)c1csc(NC(=O)C2CC2)n1,1.465977368
O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,1.607455023
CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,1.611723308
CC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1,1.493597449
Cc1cccc(Cl)c1-n1c(C)n[nH]c1=O,1.207634367
COc1ncccc1NC(=O)c1cccc(C)n1,1.378034322
COc1ncc(-c2cccc(N(C)C)c2)c(OC)n1,1.396199347
c1cnc(N2CCC(Cc3ccncc3)CC2)nc1,1.764176132
COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,-0.522878745
CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1,1.839540893
O=C(NCc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1,1.850033258
O=C(CCc1ccc2c(c1)OCO2)Nc1cccc2cnccc12,1.650501795
O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1,-0.096910013
CC(C)c1nc2c(n1C)CCN(c1ncnc3ccsc13)C2,1.735199548
Cc1nccn1CCNC(=O)C(C)(C)C,1.418135498
CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,1.63748973
Cc1cc(C(=O)Nc2c(C)nn(C(C)C)c2C)c2ccc(F)cc2n1,1.703205371
COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,1.352761192
COc1ccccc1-c1nc(C(=O)O)cs1,1.737192643
COc1cccc(CNc2ncc(-c3ccccc3)n2C)c1,1.37051309
Cc1cccnc1CNc1ccc(C#N)cc1F,1.556181847
O=C(COCC1CC1)N1CCCc2ncccc21,1.53032779
O=C(CCCOc1ccccc1)N1CCCC1,1.484299839
Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1,1.566201719
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.93399
Cc1nc(O)c2c(n1)CN(Cc1ccccc1)CC2,1.630326155
C#CCNC(=O)CN1C(=O)c2ccccc2C1=O,1.589837943
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.409764104
N#Cc1ccccc1Cn1nnc(-c2ccccc2)n1,1.058805487
O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,1.675778342
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4cncnc4)cc(C)n3)CC1)CO2,1.358886204
O=C(NCc1ccc(F)cc1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1,1.941759814
CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C,1.482015576
CC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12,-0.27572413
Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1,1.414304688
CCc1nnnn1Cc1noc2c1CCCC2,1.366236124
Cc1cc(N)n(-c2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)n1,0.800717078
COCc1nc(C2CCN(CCO)CC2)no1,1.557507202
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,1.556423121
Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O,1.710878618
CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2,1.843232778
Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1,1.710117365
Cc1cc(C)n(-c2cc(Nc3ccccc3C)ncn2)n1,0.240549248
CCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,1.397940009
COCC(=O)Nc1cccc(-n2cccc2)c1,1.706632451
C#CCN1CCN(C(=O)CCS(C)(=O)=O)CC1,1.867762025
C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.729974286
CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,1.709269961
Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1,1.67651071
CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1,1.614897216
O=C(CSc1ccc(F)cc1)N1CCCC1,1.558468563
CCc1cnc(CCNc2cncc(Cl)n2)s1,1.68115075
Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,1.758381942
CN(Cc1cccc(C#N)c1)Cc1cnn(C)c1,1.507180977
CN(Cc1c(F)cccc1Cl)C(=O)C1(C#N)CCCC1,1.547159121
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,0.089905111
N#CC1(CN2CCc3cc(-c4ccccc4)oc3C2)CC1,1.480868924
O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,1.57818061
Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1,1.826851948
CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,-0.013228266
CC(C)(C)Cc1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1,0.600972896
c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2,1.547774705
CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1,1.751048035
Cc1nnc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1,0.130333768
Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1,1.62838893
Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc4c(c3)CCO4)cn2)n1,0.586587305
Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.679064318
CS(=O)(=O)Cc1cc(-c2ccccc2)on1,1.496098992
COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1,1.722140125
CC(C)C[C@@H](C(N)=O)n1ccnc1-c1cccc2ccccc12,1.513883186
COc1ccc(N2CCCN(CC3CCN(C(=O)C4CC4)CC3)CC2)cc1,1.775974331
CCc1nnc2c3ccccc3nc(Nc3ccc(OC)cc3)n12,-0.853871964
Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,1.525951341
N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2,-0.657577319
CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,1.626340367
CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,1.657055853
N#CCCCN1CCC(c2c[nH]c3ccccc23)CC1,1.737033531
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2,1.740362689
O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,1.653212514
O=C(Nn1cnc2ccccc21)c1cc(Cl)ccc1F,1.604550033
NCc1cccnc1OCc1ccccc1,1.406369835
CN1CC(=O)N(CCCC(=O)Nc2cccc(C#Cc3cccs3)c2)C1=O,1.635483747
COc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2,-0.455931956
O=C(Nc1cccc2cnccc12)c1cccc(F)c1,1.677880582
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,1.601516784
Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1,1.5132176
Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,1.649821463
O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc(-n2cnnn2)cc1,-0.022276395
O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0.432969291
O=C(Nc1cccc(Cl)c1F)c1cccc(N2CCCC2=O)c1,0.531478917
Cc1cnn(Cc2cc(F)ccc2F)c1N,1.615318657
CS(=O)(=O)Cc1ccn(-c2ccccc2)n1,1.507855872
COc1ccc(OCC(=O)N2CCN(C)CC2)cc1,1.72057272
CN(C)S(=O)(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,-0.823908741
Cc1ncccc1CNc1nnc(C(C)(C)C)s1,1.612041745
Cc1nc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2s1,0.113943352
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,1.858837851
O=C(c1ccc(Cn2nnc(-c3cccc(F)c3)n2)cc1)N1CCCC1,1.033423755
Cc1nc(CC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc(NC2CCCC2)n1,1.77480883
Cc1nccc(-c2cccc(NCC(=O)NCC(=O)N3CCCC3)c2)n1,1.842297134
Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,1.559547556
CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,-0.431798276
O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)CC1,1.63447727
Cc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2,-0.48148606
Cc1noc(OCC(=O)N2CCCCCC2)n1,1.701049631
O=C(O)c1cnn(-c2ccncc2)c1C(F)F,1.503654519
Cc1ccc(-c2cnc(N)cn2)c2cccnc12,1.502973059
Cc1nccc(C2CCN(Cc3ncc[nH]3)CC2)n1,1.905364069
Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1,0.462397998
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1,1.591064607
COc1ccc(-c2ccc(CN(CCN(C)C)Cc3ccncc3)cc2)cc1,1.74647851
CCCc1cc(N2CCc3c(nc(C(C)C)n3C)C2)n2ncnc2n1,1.751086555
Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1,1.745074792
CCOc1ccccc1NC(=O)C(=O)NCc1ccccc1F,-0.468521083
Cc1cccc(C(=O)N(C)CCc2cnccn2)c1,1.48258777
Cc1csc(CCNc2ncccc2C#N)n1,1.505963518
Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,1.642068627
CS(=O)(=O)CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.798305282
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,-0.455931956
COc1cccc(CN(C)c2ncnc3c2CN(C)CC3)c1,1.761401558
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,1.527333397
Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C,1.266936911
O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,1.623042434
O=C(Cc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1,1.464638559
O=C(O)CNc1nc(-c2ccccc2)nc2ccccc12,1.404149249
Fc1ccccc1-c1noc(-c2ccc(NCCc3cnccn3)nc2)n1,0.741151599
O=C(Nc1ccccc1-n1ccnc1)c1ccc(F)cc1,1.783689236
Cc1ccc(F)c(N(C#N)Cc2nccn2C(F)F)c1,1.654080235
CC(=O)NCCCOc1ccc(CN2C[C@H](Oc3cccc(C)c3)[C@@H](O)C2)cc1,1.652052848
O=C(O)c1cc(Cl)cc2cccnc12,1.429429264
Fc1ccc(CNc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0.409933123
CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1,1.754730469
Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12,0.728353782
Cc1cc(Oc2cnccn2)ccc1N,1.340444115
Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1,1.501470072
CC(C)(C)n1cc(CNc2cccnc2)cn1,1.405687787
Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1,1.269512944
O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O,0.385606274
Cn1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1,1.498310554
CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N,1.448087667
CCC1(O)CN(c2ncccc2C#N)C1,1.356025857
O=C(c1ccc(F)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1,1.305351369
Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccccc1,1.617105231
CNc1cc(C)nc(-c2ccnc3c2ccn3C)n1,1.465382851
Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,1.440279213
COc1cccc(N(C)CCC(=O)N2CCC(c3ccc(-c4ccc(N)nc4)cn3)CC2)c1,1.672282625
C=CCN(Cc1cccnc1)c1nc(C)nc2sccc12,1.65829765
O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1,1.432006687
CNC(=O)CCc1nc(-c2ccccn2)no1,1.702861171
Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1,1.517855419
Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12,1.867644234
CCc1nc(C)c(Cn2ccnc2-c2cnc(N3CCCC3)nc2)s1,1.544688022
O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1,1.734559822
Cc1cn[nH]c1C1(C)CCN(Cc2cnn(C)c2)CC1,1.452859336
COc1ccccc1-c1ccc(CC2(C(=O)NC3CC3)CCOCC2)cc1,1.621280168
Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1,1.823637222
Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1,1.958563883
Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],1.476396827
Cc1nn(CCC#N)c(C)c1Oc1ccccc1O,1.564547712
Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)nc1,-0.744727495
CCCn1nccc1NC(=O)c1c(C)noc1C,1.498310554
C#CCOc1ccc(C(=O)NN2CCCC2=O)cc1,1.402948829
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,1.516204735
N#CCn1c(C(=O)O)cc2ccccc21,1.618152733
CC(C)c1nnc(CN2CCN(c3nccs3)CC2)o1,1.716587578
Cc1ccc(C2=NC3(CCN(Cc4ccc(F)cc4)CC3)NC2=O)cc1,1.104487111
Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1,1.792251572
Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)o1,1.657055853
CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2,0.281033367
Cn1cc(-c2nc(C(F)(F)F)c[nH]2)cn1,1.604009932
COc1ccc(C)cc1-c1cccnc1O,1.515873844
Cc1cc(N(C)Cc2ccc(N)nc2)nc(-c2ccncc2)n1,1.461498527
O=S(=O)(N1CCOCC1)N1CCN(Cc2ccccc2F)CC1,1.556543708
COc1ccc(CCCNc2nnc(C)o2)cc1,1.405517107
COc1ccc2nc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1,-0.823908741
O=C(CCn1nnc2ccccc2c1=O)Nc1ccncc1,1.329601248
O=C(Cc1ccc(F)cc1)NCCn1cccnc1=O,1.80126647
CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1,1.691965103
CO[C@@H](C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)c1ccccc1,1.599883072
Nc1ccc2c(c1)ncn2CCc1ccccc1,1.584218112
Cc1ccnc(Oc2cc(N)ccc2C)c1,1.548266545
Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1,-0.920818754
Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,1.267171728
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,-0.15490196
O=C(C1CC1c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.678973376
O=c1[nH]c2ccccc2n1C1CCN(CCc2ccncc2)CC1,1.810904281
Cc1ccc(-c2noc(CCC(=O)N3CCCC3(C)C)n2)cc1F,1.610873
CCc1cccc(NC(=O)COC(=O)c2cnc(C)cn2)c1,1.748962861
Cc1ccc(C)n1-c1ccc(CNS(C)(=O)=O)cc1,1.383815366
CCc1ccc2nc(C)cc(C(=O)N3CC(c4cccnc4)C3)c2c1,1.594171479
c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1,0.57054294
C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21,-0.327902142
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1,1.813314059
CC(C)c1nnc(CNC(=O)C2(C)CCC2)n1C,1.714664993
Cc1noc(C2CCN(CC(N)=O)CC2)n1,1.48784512
N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,1.820201459
O=C(COc1ncnc2ccccc12)NC12CC3CC(CC(C3)C1)C2,1.780533325
CCN1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2)CC1,0.008600172
CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,0.779596491
COc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12,-0.346787486
NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1,-0.619788758
O=C(COc1ccc(F)cc1F)N1CCNC1=O,1.98686127
COc1ccc(OC)c(-c2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c1,1.775974331
Cc1ccc(-c2noc3nc(C)cc(C(=O)O)c23)cc1,1.871047261
Cc1cccc(-n2c(S)nnc2CNc2ccc(F)cc2)c1,1.700357528
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N3CCOCC3)CC2)cn1,1.733197265
O=C(Nc1nc2ccccc2[nH]1)c1cccnc1,-0.698970004
CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1,1.691435152
Clc1cc2ncc(-n3ccnc3)nc2cc1Cl,0.471291711
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,1.112269768
CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1,1.648457594
CCOc1ccc(-c2ccccc2NC(=O)COC)cc1,1.571242851
O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2,1.669037801
COCc1cccc(NC(=O)c2cn(C)c3ccccc23)c1,0.56937391
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3cccs3)C1)CC2,1.344392274
O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,-0.387216143
O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1,0.963787827
O=C(C(c1ccccc1)c1ccccc1)N1CCOCC(Cc2ccc3cnccc3c2)C1,1.547774705
CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C,1.864511081
Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21,1.78724788
C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,1.789580712
Nc1ccc(CC(=O)Nc2ccccc2F)cc1,1.732071941
CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1,0.949390007
C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,1.38219721
C1CCC(OCc2noc(C3CC3)n2)CC1,1.209515015
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,1.50758604
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,0.382017043
Cc1cc(C(=O)NC2CCN(c3ncnc4sc(C)c(C)c34)CC2)on1,0.396199347
COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,1.921009802
Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0.899820502
Cc1cccc(Oc2cc(CN)ccn2)c1C,1.478566496
CC(C)n1ccc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)n1,1.666892211
Fc1ccc2oc(Cn3nnc(-c4ccsc4)n3)nc2c1,1.480581787
Cn1ncc2c(Oc3cccc(Oc4ccccn4)c3)ncnc21,1.600101256
Cc1cc(NC(=O)CCc2c(C)nn(C)c2C)no1,1.704750904
Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1,1.36660971
O=C(Nc1ccccn1)c1cccc2ccccc12,1.547282308
O=C(NCc1ccc(O)cc1)Nc1ccncc1F,1.577836341
O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,1.572871602
CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,1.596926814
O=C(O)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1,1.51054501
Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1,0.342422681
CCc1ccc(-c2nccn2Cc2c(C)nn(CC)c2C)o1,1.607776604
CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)C)ccc12,-0.327902142
O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC1,1.639586087
NCc1cccc(C(=O)N2CCCC2)c1,1.404833717
CC(C)c1cccc(CN2C(=O)N(C)C3(CCCCC3)C2=O)n1,1.544440137
Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,1.650987094
N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1,0.322219295
COCc1ccccc1CNc1ccc2cc(C#N)ccc2n1,0.416640507
CCCCN(C)C(=O)Nc1cc(C)ccn1,1.396548038
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,1.110926242
O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I,1.786609473
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,-0.15490196
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,1.62324929
CN(C)c1cccc(C(=O)N2CCCC(c3cccc(-c4cccs4)n3)C2)c1,0.322219295
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,-0.283996656
Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(C)(C)O)n1,1.622524862
Cc1cc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)no1,-0.522878745
CCONC(=O)Cc1coc2c(C)c(C)ccc12,1.534026106
CCCn1ncc2[nH]c(C3CCCCC3)nc21,1.350829274
COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O,1.472171147
Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,-0.48148606
Cc1ccc(CNC(=O)c2cccnc2)n1C,1.608526034
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,1.649626887
O=C(c1cccc(N2CCNC2=O)c1)N1CCc2ccccc2C1,1.626340367
Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C,1.564666064
CC1(C)CN(CC(=O)NCC#N)c2cccc(Cl)c21,1.455453969
Cc1cc(NC(=O)c2cccs2)no1,1.500099192
O=C(CN1CCc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1,1.720159303
Cc1ccnc(NC(=O)CN(C)c2ncnc3sc4c(c23)CCC(C)C4)c1,0.588831726
O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,0.653212514
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,0.51851394
COc1cc(CCNC(=O)c2nc3cccc(C)n3c2F)cc(OC)c1,1.596926814
c1cc2cc[nH]c2c(CC2CN(C3CCCC3)C2)n1,1.268811904
Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1,-0.161150909
CC(C)(C)NC(=O)NCCn1nc2c(cc1=O)CCCC2,1.676327734
CCONC(=O)c1sc(C)nc1C,1.462397998
CCn1nccc1CNc1nnc(-c2ccc(OC)cc2)o1,1.433289685
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.6642658
COc1ccc(Nc2nc3ccccc3c3nncn23)cc1,-0.853871964
CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12,1.123851641
CCn1c(=O)n(CC)c2cc(N)ccc21,1.574031268
CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21,1.628286731
Cn1cc(-c2nnc(NCc3ccc4ccccc4c3)o2)cn1,1.050379756
Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C,1.666424373
CN(C)C1CN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1,1.568084331
Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1,1.465828815
Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cn1,1.656002321
Cc1cc(C)c2c(c1)CCCN2C(=O)c1ccc(-c2nnc(C)o2)cc1,1.717670503
Fc1ccc(F)c2c(NCc3ccc(N4CCOCC4)nc3)ccnc12,1.645225712
O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1,1.524655712
COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1,1.869994
O=C(NC1CCCC1)c1cc(C2CC2)nc2ccccc12,1.269512944
COCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,1.153509989
Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)c(C)c1,-0.920818754
CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1,1.759743368
CCn1ccc2cc(C(=O)N3CCN(c4ccc(C)cc4)C(=O)C3)ccc21,1.660201201
Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1,1.507451061
CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1,1.707570176
CCC(=O)N(C)CC(=O)Nc1cccc(F)c1,1.651084089
Cn1c(=O)n(C2CCCC2)c(=O)c2c(F)cccc21,1.41447195
CCN(CC#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,1.607562243
Nc1nnc(-c2ccc3c(c2)OCCO3)o1,1.368658712
Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCCC1,1.612359948
O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,0.161368002
Cn1c(=O)n(C)c2cc(CN3CCC(c4ccc(Cc5ccccc5F)cn4)CC3)ccc21,1.752509401
CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C(=O)O)cc2)c1,1.904607364
Cc1cnc(CS(=O)(=O)C2CCCC2)cn1,1.558708571
Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1,0.527629901
N#Cc1cnn(-c2ccc(F)cc2)c1N,1.46478752
O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1,0.84509804
O=C(NCc1ccc2c(c1)OCCO2)c1sccc1C1CC1,1.493876111
CNC(=O)c1cc(-c2ccccc2)no1,1.567731963
CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1,1.565847819
CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2ccccc2O)CC1,0.84135947
c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1,1.637589786
CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1,1.588831726
Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,1.573683693
CC(=O)NCC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,1.665580991
CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O,2.179264464
Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,0.770852012
O=C1CCCc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21,-0.795880017
O=C(O)c1ccccc1-n1cnc(CN2CCCC2)c1,1.588383768
Cc1ccc(CNC(=O)c2cccs2)cn1,1.718750735
CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,1.786254396
CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21,1.7930916
Cc1nc(CN(C)C(=O)C2c3ccccc3-c3ccccc32)no1,1.513483957
COc1ccncc1NCc1ccc2c(c1)OCCO2,1.492620722
Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1,1.419955748
c1ccc2c(c1)CN(c1cnc3ccccc3n1)CCN2,1.399500661
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1.810232518
Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,1.634678752
CC(C(=O)Nc1ccccc1)N1CCCC(c2nc3ccccc3o2)C1,1.42894429
O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1,1.766115283
CC(=O)NC1CCN(Cc2cccc(-c3cccnc3)c2)CC1,1.411619706
CC(C)CC(=O)Nc1cccnc1N(C)C,1.481299273
Fc1ccccc1CN1CCN(c2ncccn2)CC1,1.558708571
CC(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1,1.704150517
O=C(NCCc1csc(N2CCCC2)n1)N1CCSCC1,1.720985744
O=C(NCc1cccnc1)c1sccc1-c1ccccc1,1.816771412
O=C(NCCc1cnn(-c2ccccc2)c1)N1CCC1,1.597695186
NC(=O)COc1ncnc2ccccc12,1.679881942
CCCN(C(=O)c1c(CC)noc1C)C1Cc2ccccc2C1,1.571475904
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1,-0.744727495
CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1,0.367355921
CC(C)n1nnnc1-c1ccc(N)cc1F,1.371806459
Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,1.746011108
Cc1nc2cc(NC(=O)Cc3c(C)nc4ccccc4c3C)ccc2o1,1.363799945
COc1nc(C#N)c(N2CCOCC2)o1,1.647480773
O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1,1.7182525
COc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccccc1,1.728434951
O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1,-0.180456064
Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12,1.873262459
Cc1cc(N(C)C)nc(-n2ccnc2)n1,1.454692449
CC(C)(C)OC(=O)N1CCNC(=O)C1,1.535167485
O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.555698895
CC(C)(C)CC(=O)N1CCC(OCCCN)CC1,1.70457945
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.746244872
c1cc(CN2CCC(c3ccn[nH]3)CC2)ccn1,1.450249108
O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1,0.559906625
Cc1n[nH]c(-c2c(C)c3cc(F)ccc3n2C)n1,1.371067862
CC1(c2nnc(-c3ccc4c(c3)OCCO4)o2)CCOCC1,1.610660163
CCOC(=O)Cc1c(C)[nH]c2c(-c3ccccc3)cnn2c1=O,1.173768823
COc1cccc(CN2CCN(C(=O)Cc3ccc(C)cc3)[C@@H](C)C2)c1,1.643452676
COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1,0.274157849
C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2,1.602819342
Cc1n[nH]c(C)c1CCC(=O)N1CCOCC1,1.40790054
CNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3s2)cn1,-0.657577319
COCC1CCN(c2noc(-c3cccs3)n2)CC1,1.109578547
FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,1.65195607
Cc1cc2cc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CC3)ccc2o1,1.069668097
CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(F)cc2)C1,-0.431798276
CC(C)(C)C(=O)N1CCC(CN2CCCC[C@@H]2CO)CC1,1.699837726
CC(C)c1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)[nH]n1,0.813580989
Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)cs1,1.755722445
N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,1.154423973
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,1.559308011
Cc1nc2cc(C(=O)N3CCc4nc5ccccc5c(=O)n4CC3)ccc2n1C,1.827756863
CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1,-0.552841969
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,1.221414238
COc1ccc(NC(=O)C(C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,1.27989498
CCCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.738780558
COc1cc2nc(N)sc2cc1OC,1.513483957
Cc1nc(N2CCc3c(ncn3C)C2)c2c(C)c(C)sc2n1,1.676967814
Cc1ccc(-c2csc(CC(N)=O)n2)cc1C,1.55448916
Cc1ccccc1N(CC(=O)O)S(C)(=O)=O,1.649918719
N#CCN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1,1.585686278
CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1,1.197004728
CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-],1.103803721
C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,-0.397940009
O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,1.637989781
CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12,1.757927183
COc1cc(CNc2nc3ccccc3nc2C)ccn1,1.428458774
Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1,1.4407517
CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,1.321805484
CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O,1.669316881
CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O,1.522313795
CCc1cc2c(N(C)CCO)ncnc2s1,1.611404638
CN(CCc1ccccn1)C(=O)Nc1nncs1,1.658869592
COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2,1.605089462
Cc1nc2ccc(C(=O)NCCCc3ccc(F)cc3)cc2[nH]1,1.680335513
CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc21,-0.356547324
CCCCNC(=O)c1cccc2ncccc12,1.467312063
Cc1cc(C)cc(C(=O)Nc2c(C#N)cnn2C)c1,1.582517884
N#CCCN(c1ncnc2sccc12)C1CC1,1.600101256
COc1ccc(CCC(=O)N2CCCNCC2)cc1,1.552668216
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,1.673020907
Cc1[nH]ncc1-c1nn2c(Cc3ccccc3Cl)nnc2s1,0.621176282
O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(Cc3ccccc3)cccc12,1.476541809
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,1.399154334
Cc1noc2ncc(-c3nnc(CC(C)(C)C)o3)cc12,1.57599562
CC(C)c1nnc(NCc2ccn(C)c2)o1,1.252367514
Cc1nnc(-c2ccccc2-c2ccc(O)cc2)s1,1.699751032
COc1ccc(C)cc1-n1ccc(C(=O)NC(C)C)n1,1.552668216
N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,1.414137362
CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1,1.668012972
Fc1cccc(OC2CCN(Cc3nc4ccccc4[nH]3)CC2)c1,1.739255803
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,1.727459921
O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1,1.627365857
CN(Cc1cccnc1)Cc1ccc(C#N)o1,1.487138375
O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccncc1,1.662285516
CC(C)(C)c1noc(COc2ccccc2C#N)n1,1.610873
CC(C)(C)NC(=O)c1cnc(-c2ccc(Cl)s2)s1,0.041392685
O=C(C1CCCN(Cc2cc3c(cc2O)OCO3)C1)N1CCOCC1,1.746244872
COc1cc(-c2ccc(C)s2)cc2c1OCCN(c1noc(C)n1)C2,0.478566496
O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1,-0.397940009
CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1,1.666517981
COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,1.255513713
CN1CCN(C(=O)C2(NC(=O)c3ccc(C(F)(F)F)cc3)CCCC2)CC1,1.88149878
Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1,0.73239376
O=C(NCCc1cn2c(n1)CCCC2)c1ccccn1,1.677606953
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1,0.273001272
O=C(Cc1ccc(Cl)cc1)NCc1ccncc1,1.712733859
Cc1nn(C)c(C)c1C(=O)NCc1ccccc1,1.738066715
CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1,1.46612587
COc1cc(OC)c(OC)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,1.465680212
O=C1CCCN1c1ccc(NCc2ccccn2)nc1,1.735279448
CC(C)c1noc(CN(C)C2CCCC2)n1,1.237040791
Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2,1.507720977
CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1,1.610660163
Cc1cc(C(=O)Nc2ncccc2C)c2ccccc2n1,1.643156466
Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1,1.778440684
Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,1.501059262
O=C1NCCCCC1NC(=O)N1CCc2sccc2C1,1.695481676
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,1.812311609
N#Cc1cccc(CN2CCN(CCO)CC2)c1,1.46686762
N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1,-0.148741651
CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,1.58591171
OCCN1CCC(c2ccncn2)CC1,1.573103783
O=C(NCC(F)(F)F)c1ccncc1,1.487138375
CCN(C(=O)N1CCC(OC2CCOCC2)CC1)C(C)C,1.748962861
COc1ccc(-c2onc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1,-0.602059991
O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1,1.580069223
CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1,2.052617001
CCCc1cc(-c2nn3c(C4CCCC4)nnc3s2)n(C)n1,1.12904506
Nc1cnc(Cc2ccc(F)cc2)nc1,1.582404298
Cc1ccc(-c2nnc(SCCn3cccn3)[nH]2)cc1,1.338456494
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C,1.674585602
CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1,1.421932813
c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,-1.0
Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2F)c(C)n1,1.798028793
CC(C)CC(=O)N1CCC(Cc2cccc(-c3cncnc3)c2)(C(=O)NC(C)C)CC1,2.135927335
COc1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)c(OC)c1,1.543074235
N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1,1.659821158
Cc1cc(CNc2ncc(C(F)(F)F)cc2Cl)no1,1.428458774
Cc1cc2cc(C(=O)N(C)CCC(=O)O)oc2cc1C,1.672374979
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,1.103461622
CN(Cc1nc(N)c2ccccc2n1)Cc1ccc(F)cc1F,1.634174872
Oc1ccccc1NCc1ccccn1,1.644241586
Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1,1.517063873
CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,1.693287157
Oc1cccc(/C=C/c2nc3ccccc3o2)c1,-0.15490196
Cc1nccn1CCCN1C(=O)SC(C)(C)C1=O,1.465828815
Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1,-0.187086643
CCOC1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,1.675136504
CCC(C)(C)NC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1,1.07809415
CCc1cnc(CN2C(=O)NC3(CCC3)C2=O)o1,1.510142699
N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,0.562292864
CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1,1.688419822
CCC(CC)NC(=O)c1ccc2ncsc2c1,1.346548559
Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1,1.690284703
C#CCN1CCC[C@H]1C(=O)Nc1cnn(-c2ncccn2)c1,1.653983907
CCNC(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1,1.760949951
Cc1cc(C)cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,-0.013228266
CCCCOc1ccccc1-c1cc(C(=O)NCCc2cccs2)[nH]n1,-0.431798276
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,1.793790385
CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,1.361538971
CCN(CC)CCCNc1c2c(nc3ccccc13)CCC2,1.405687787
CCOc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,0.960946196
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,1.574031268
N#CCN1CCCN(Cc2ccc(C#N)cc2)CC1,1.577261954
COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,1.607455023
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,1.484299839
Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1C,-0.585026652
COc1ccccc1CC(=O)Nc1ncc(C)s1,0.819543936
Cc1ccc(OCc2noc(-c3ccsc3)n2)cn1,1.722140125
CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,0.338456494
O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2,0.33243846
O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,1.501196242
CNC(=O)c1cccc(Cn2nnc(-c3ccccc3Cl)n2)c1,1.360404055
N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,1.615318657
CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,-0.853871964
OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,1.136720567
O=C(Nc1ccc(F)cc1)c1cc(C2CC2)nn1-c1ccccc1,0.613841822
O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CCN1CCOCC1,1.626340367
CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,-0.657577319
O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1,1.963410016
Cn1cc(-c2nc(C(=O)Nc3ccc4c(c3)OCCCO4)cs2)cn1,1.531478917
O=C(Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1,-0.096910013
CC(C)c1nc2c(n1C)CCN(c1ncnc3ccccc13)C2,1.72794771
Cn1ccnc1CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CC1,1.794348604
CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1,1.880470593
O=C(NC1(c2ccccc2)CCC1)c1cc(C2CC2)on1,0.944482672
Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,1.722633923
CCc1cnc(CNC(=O)N2CCC(n3cncn3)CC2)s1,1.694078462
CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,1.78497371
N#Cc1cccc(CN2CCOC[C@H](O)C2)c1,1.324488233
CCN(Cc1ccncc1)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1O,2.061452479
CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1,1.279210513
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.694078462
CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1,-0.180456064
COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)c(OC)c1,1.608739919
CCOC(=O)C1CCN(C(=O)c2cc3occc3c(Nc3ccc(F)cc3)n2)CC1,-0.055517328
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1,1.885785129
N#Cc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1,1.723044992
COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1,-0.677780705
CC(C)(C)C(=O)N1CCC(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1,1.824581376
Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1,1.758154622
Cc1ccc(-c2ccccc2-c2nc3c(cnn3C3CCN(C)CC3)[nH]2)o1,1.606918526
Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,1.717836867
Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cnccn4)CC3)c2c1C,1.623145875
Nc1nc2ccccc2n1CCCc1ccccc1,1.434568904
Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1,1.542825427
Cc1ccc(CCNC(=O)N2CC(C)(C)OC(C)(C)C2)cn1,1.61415871
N#Cc1c(N2CCCC2)oc2nc3ccccc3nc12,-0.522878745
c1ccc(CCn2cnc3c2CCN(c2ncccn2)C3)cc1,1.612359948
Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,0.484299839
Cc1nn(C)c(C)c1NC(=O)CN1CCN(c2nccs2)CC1,1.765072201
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4,0.982271233
O=C(Nc1ccc(N2CCOCC2)nc1)N1CCc2sccc2C1,1.410777233
Cc1nc(O)cc(C2CN(C3CCCCC3)C2)n1,1.617210095
CCS(=O)(=O)CC(=O)Nc1cc(C)ccc1C,1.606596309
Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2,1.668385917
Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,-0.387216143
c1cnc(-n2cccn2)c(CNC2CCCC2)c1,1.4827307
O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O,-0.070581074
Cn1cc(NC(=O)c2csc(Cc3ccccc3)n2)cn1,1.538322333
Cc1ccc(Cn2nc(C)c(C(N)=O)c2Cl)cc1,1.387567779
Cc1ccc(NC(=O)c2cc(F)cc(F)c2)nc1,0.876217841
COc1ncnc2c1CN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2,1.452553063
Cn1c(-c2ccccc2)cnc1NCc1ccccc1,1.442793226
Cc1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1,1.301247089
CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12,1.660960292
CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O,1.461798558
CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1,0.250420002
Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21,-0.886056648
Cc1ccc2nc3c(c(C(=O)NCc4cnn(C)c4)c2c1)CCCC3,1.750199728
CC(c1ccccc1)N1CC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1=O,1.855519156
Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC(S(=O)(=O)C(C)C)CC1,1.828208614
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,0.322219295
CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21,1.762228284
CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1,1.264817823
O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1,0.985426474
CN(Cc1ccc(Br)o1)C(=O)CN1CCCC1=O,1.845284126
CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12,1.628491105
O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1,1.736953954
COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1,-0.853871964
CCNC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.824321125
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,1.390935107
CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,0.816903839
Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,1.672651923
Cc1cccn(Cc2cccc(C#N)c2)c1=O,1.489958479
Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,1.397940009
Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,1.368658712
Cc1c(C(=O)NC2CCN(CC3CCCCC3)CC2)cnn1C,1.689663965
Cn1ncc2cc(-c3ccnc4[nH]ccc34)ccc21,0.669316881
CC(C)N1CCC(O)(c2ccccc2F)CC1,1.617734035
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,1.759667845
c1ccc(CCc2n[nH]c(-c3cccc4cnccc34)n2)cc1,1.62024019
N#CCSCC(=O)NC1CCCCCC1,1.651181062
CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,1.653115993
CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(Cc4cccs4)C3)c2n1,1.691081492
Cc1nc(NCc2scnc2C)n(C)n1,1.442322956
Cc1ccccc1-n1nc(C(C)(C)C)cc1N,1.651374944
CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,-0.161150909
O=C(Nc1nncs1)c1cccnc1,1.646599752
O=c1[nH]c2ccccc2n1C1CCN(CCc2ccccn2)CC1,1.748962861
Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1,1.727053011
CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,1.829368108
Fc1cccc(CCNCc2cc(-c3ccccc3)cn3nnnc23)c1,1.137037455
O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1,-0.677780705
CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21,1.288025535
O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12,1.195899652
COc1ccccc1OC1CCN(Cc2ccccc2C#N)CC1,1.613841822
CCc1cc(N(C)Cc2ccc(N)nc2)nc(C)n1,1.562887381
COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1,-0.508638306
C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1,0.58546073
COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,1.0
CN(CC(=O)Nc1cc(F)cc(F)c1)c1ccnc(C(N)=O)c1,1.661812686
CCn1c(C)nc2cc(NC(=O)c3ccc(=O)n(CC(=O)N4CCCCC4)c3)ccc21,1.894316063
O=C(CN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(OC(F)(F)F)cc1,0.835690571
O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1,1.501880494
O=C(Cc1ccc2c(c1)OCCO2)NC1CCCCCC1,1.624591459
CNC(=O)CN(C)c1cccc(F)c1C#N,1.532754379
O=C(Nc1ccc(Cl)cn1)C1(c2cccc(Cl)c2)CC1,-0.48148606
COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1,1.911317442
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,1.560265398
CN(Cc1ccncc1)Cc1cc2ccccc2nc1O,1.686546899
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,1.511883361
O=C1CNC(=O)N1CCCN1CCc2sccc2C1,1.708930536
Cc1ccc(-c2nnc([C@H]3CCN(Cc4cc5ccccc5o4)C3)o2)cc1,1.201397124
CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,1.837272703
OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1,1.147367108
CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1,1.667639706
Cc1ccc(CNC/C=C/c2ccccc2)cn1,1.464191371
O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,1.976945751
O=C(C1CC1c1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.697665163
O=C(C1CCCN(c2ccccn2)C1)N1CCc2ccccc2C1,1.691965103
O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1ccc3[nH]nnc3c1)CC2,1.388101202
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1,0.357934847
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1,0.602059991
COCC(=O)Nc1nc(C)c(C)s1,1.408579125
COc1ccc(-n2c(Cn3cnc(C#N)n3)nc3ccccc32)cc1,1.556543708
N#Cc1ccccc1OCn1nnc2ccccc2c1=O,-0.187086643
Cc1ccc(C(=O)C(=O)NC2CCCC2)cc1,1.480006943
CCN1CCC(Nc2ncnc3c2cnn3C)CC1,1.511482289
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,1.705007959
Cc1nc(C2CCNCC2)cc(N(C)C)n1,1.58546073
CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1,1.560504415
CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1,0.923761961
COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C,0.926342447
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,1.330413773
COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1,0.691965103
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2,1.624282096
O=C(NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12)c1cccs1,1.8162413
COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,1.811709027
Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1,1.639386869
CCc1csc(NC(=O)c2ccc3c(c2)nc(C)n3C)n1,1.599664779
O=c1c(N2CCCC2)c(Cl)cnn1-c1ccccc1,1.233757363
Clc1snnc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.44963265
CC(C)(CO)NCCCCn1c2ccccc2c2ccccc21,1.501880494
COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,1.541329578
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCN(C)C(=O)C3)c12,1.557988148
Cn1cncc1CCNC(=O)[C@H]1CC1(C)C,1.459693976
Cc1ccccc1-n1c(CC2CCN(C(=O)C3CC3)CC2)n[nH]c1=O,1.681060244
Cc1ccc(C(=O)C(=O)Nc2c(C)nn(C)c2C)cc1,1.5132176
COc1ccc(-c2cn3c4ccccc4nc3n2CCO)cc1,1.672282625
Fc1cccc(N[C@H]2CCCN[C@H]2Cc2ccccc2)c1,1.62930764
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.95616843
CCOc1ncccc1-c1nc(C)cc(NC)n1,1.560504415
COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,1.766189693
Cc1nccn1-c1cncc(N2CCN(CC3CCCC3)C(=O)C2)n1,1.696356389
COC(=O)Nc1nc2ccccc2[nH]1,0.90579588
Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,1.475235223
O=C(Nc1ccc(Cl)cc1)C(=O)N(C1CCCC1)C1CC1,1.46834733
CN1C(=O)COc2ccc(NC(=O)CCN3C(=O)COc4ccc(Cl)cc43)cc21,0.176091259
COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC,1.870813424
O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.476396827
Cc1cnc(CNCc2cccc3c2OCO3)s1,1.542202782
Cc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1,1.483872454
O=C(CNc1ccc(C(=O)N2CCCC2)cc1)N1CCCCC1,1.734399743
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0.481442629
COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1,-0.886056648
O=C(CCOc1ccccc1)N1CCCC1,1.589949601
CNC(=O)Cc1csc(-c2ccc(C)cc2)n1,0.608526034
COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1,0.924279286
Cc1ccc(C(N)=O)c(OCc2c(Cl)ccc3cccnc23)c1,-0.214670165
Cc1cccc(C(=O)NCC#Cc2ccccc2)n1,1.472463897
C#CCNC(=O)c1cc(C(C)C)nn1CC,1.454082271
CC(=O)N1CCCN(C(=O)Cc2csc(C(C)C)n2)CC1,1.740993932
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.785329835
c1cc(CC2CCNCC2)c2cccnc2c1,1.717920026
Cc1cc2occ(CC(=O)NC3CCN(C)CC3)c2cc1C(C)C,1.536810866
O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,1.801815169
CCCCNC(=O)c1ccc2c(c1)nnn2C,1.41564098
Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,1.831229694
c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2,-0.017728767
COc1cc(CC(=O)Nc2ccccc2F)ccc1C,1.414639147
CCOC(=O)c1cccnc1-c1cccc2ccnn12,1.660675788
CCc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1CC,0.33243846
O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2,1.597695186
N#CC1(NC(=O)CN2CCOCC2)CCCCCC1,1.653791187
COc1ccc(CNC(=O)CCCOc2ccc(C(C)=O)cc2)cc1,1.305566314
Cc1cc(C)c(-n2cccn2)c(-c2cn(C[C@@H]3CCCO3)nn2)c1,1.421932813
CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,1.29666519
Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1,1.79239169
CN(C)C(=O)Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1,0.382017043
CN(C)CCN(Cc1ccccc1)Cc1ccccc1O,1.622628426
CC(=O)Nc1cccc(CN2CCCN(C(C)=O)c3ccccc32)c1,1.471585054
CC(C)c1cc(N2CCc3[nH]nc(C4CC4)c3C2)n2nccc2n1,1.375663614
Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCCCC3)cccc2c1=O,1.68735057
O=C(CCCc1nc2ccccc2[nH]1)N1CCCC1,1.553761698
COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1,0.892651034
Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1,1.797475288
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12,1.64738297
Cc1nn(C)c2nc(C(C)C)cc(C(=O)O)c12,1.511883361
CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1,1.716587578
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,1.729002709
NCCn1cc(NC(=O)c2ccccc2)cn1,1.89795681
Cc1cc(-c2nccs2)nc(CC2CCNCC2)n1,1.562887381
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,0.288919606
Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1,1.717004407
Cc1nc(-c2ccc(C)c(O)c2)n(C(C)(C)C)n1,1.08278537
Cc1cc(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c(C)n1,1.557867962
COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,1.193124598
Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1,1.67678503
Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1,1.786680453
O=C(NC[C@H]1COCc2nc3ccccc3n21)c1ccncc1,1.716837723
CN1CCC(OC(=O)Nc2ccc(Cl)c(Cl)c2)CC1,1.941461739
CC1(C)CN(C(=O)C2(C(=O)N3CC(C)(C)C3(C)C)CCC2)C1(C)C,1.875061263
Clc1ccc(COc2cccc(N3CCNCC3)c2)cc1,1.365487985
CN(C)c1ncn(-c2cccc(N)c2)n1,1.343605508
Cc1ccc(CCNC(=O)c2ccncc2)o1,1.466422722
Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1,0.11058971
CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1,1.008174184
Cc1nc(C)c(CNc2cnn(-c3ccccc3)c2)s1,1.560862695
COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1,1.610660163
Cn1ccnc1COc1ccc(CO)cc1,1.758760544
O=C(Cc1ccccc1F)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1,1.749117662
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4nc(C)cc(O)c4c3)CC1)O2,1.305351369
O=C(CN1CCC(c2ccccc2)CC1)N1CCNC1=O,1.690727544
N#Cc1ccc2nc([C@H]3CCN(C4CCC4)C3)[nH]c2c1,1.700703717
Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,1.704322141
Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1,1.77633791
COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)c1,1.255754787
CCn1ncnc1-c1[nH]cnc1-c1ccccc1,1.362293938
CN1CCC(n2ncc3[nH]c(-c4ccc5ccccc5c4)nc32)CC1,1.624282096
Cc1c(Nc2ccc3nccnc3n2)cnn1C,1.501333179
CC(C)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0.695481676
CC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1,1.5402043
CCN(CC)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.688864568
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1,0.439332694
O=C(Cc1cccc(I)c1)N1CC(CO)C1,1.624282096
O=c1[nH]c2cc3ccccc3c(=O)n2c2sc3c(c12)CCCC3,1.180699201
Cc1cc(C(=O)NCCC2=CSC3=NCCCN23)c2cccc(C)c2n1,1.66407759
c1cncc(-c2ccnn2CN2CCOCC2)c1,1.239049093
Cc1cccc(N(C)C(=O)COC2CCCC2)n1,1.775391972
Cc1nc(C(=O)NC2CC2)ccc1C#N,1.558348509
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.60498163
CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21,1.84540814
Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1O,-0.721246399
COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1,1.825945143
Cc1nc2cc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)ccc2o1,0.968482949
N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1,1.814913181
Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,1.710963119
COc1ccc(CNc2c(-c3ccc(OC)c(OC)c3)nc3cnccn23)cc1,1.670802284
Cc1cc(NC(=O)C2CCOCC2)sn1,1.751817788
CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccccc21,1.618048097
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.9364132
O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1,1.739572344
COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,1.197556213
CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1,-0.397940009
Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1,1.302763708
Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.714916248
O=C(CC(=O)N1CCCC1)N1CCCC1,1.486572151
Cc1nc(CC(=O)NCc2ccccc2)cs1,1.414973348
O=C(NCCCn1ccnc1)N1CC2(CCCC2)c2ccccc21,1.799891685
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1,-0.552841969
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,1.759667845
CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,1.728150793
Cc1cnc(NC(=O)Cc2coc3cc(C)c(C)cc23)s1,-0.494850022
CN(CCC#N)Cc1cc(C#N)ccc1F,1.496929648
Cc1ccccc1COC1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,1.654946227
CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,0.808885867
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)c1,1.689308859
CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1,1.836197481
N#Cc1cccnc1NCCc1ccc(F)cc1,0.42975228
COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12,-0.568636236
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1,1.80140371
Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,1.23299611
Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,1.399673721
CCOc1ncccc1-c1cc(Cl)ccc1O,1.356025857
CCOc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O,-0.180456064
O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,1.2955671
COc1cc(OC)cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)c1,-0.408935393
CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1,1.306853749
Cc1ccncc1-c1ccc(-c2ccn[nH]2)cc1,1.310905629
CCN(C(C)=O)c1ccc(C)cc1C(=O)O,1.542825427
O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)CCC2,1.373831145
CN(C)C(=O)COc1ccc(N)c(F)c1,1.641474111
CCC(=O)N(C)c1ccccc1C(=O)O,1.561339941
Cc1cc(C)n(-c2ccc(CNC(=O)C3CCC3)cn2)n1,1.598899887
CC(=O)N(c1ccc(C)cc1)c1nc(Cn2ccnc2)cs1,1.639984248
CC(=O)N1CCc2cc(Nc3nccc(C(F)(F)F)n3)ccc21,0.079181246
CS(=O)(=O)CCc1nc(C2(c3ccccc3)CC2)nn1-c1ccccc1,1.486005186
Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(F)cc3)CN2C)n1,1.209515015
Cc1ccc(F)c(N(C#N)Cc2nnc(C)o2)c1,1.649140064
COc1cccc(CN2Cc3ccccc3OC3(CCOCC3)C2)c1,1.205745541
N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1,1.555094449
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,1.733598461
Cc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1,1.549493713
CC(C)NC(=O)Cn1nnnc1C(C)(C)C,1.366982976
CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,1.627160952
O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1,1.762378429
CCCCn1nc(-c2ccc(C)o2)nc1CNC,1.467015818
Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12,1.652826303
CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1,1.643945913
CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1,1.326540669
Cc1noc(C)c1CCC(=O)Nc1cccnc1,1.745933158
Clc1ccc2oc(/C=C/c3csnn3)nc2c1,-0.721246399
Cc1cccc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c1C,1.776846409
O=C(c1cccs1)N1CCCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)C1,1.392696953
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,0.492760389
CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,0.278753601
Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1,1.581494542
CC1(C)COCCN1Cc1cnn(-c2ccccc2)n1,1.168497484
CN1C(=O)CCc2cc(NC(=O)C(C)(C)c3ccccc3F)ccc21,1.907250083
CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,1.710117365
CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,1.547774705
CC(=O)N1CCC(C(=O)Nc2nccs2)(c2ccccc2)CC1,1.794278866
CC(C)c1cc(CN(C)Cc2c[nH]nc2-c2ccc(F)cc2)no1,1.347330015
CO[C@H]1COCCN(C(=O)c2cccnc2)C1,1.541579244
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,1.603144373
Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(c3)CCO4)cc12,1.360214613
CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,1.822168079
O=C(NCc1ccc(O)c(O)c1)c1ccc2ccccc2n1,1.743509765
CCc1nnc(NC(=O)Cc2cccc(F)c2)s1,1.086359831
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)Nc1ccc(S(N)(=O)=O)cc1,1.452859336
Cc1ccccc1CSc1ccc(-c2ccccn2)nn1,0.243038049
COc1cccc(-c2ccc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)o2)c1,1.672005445
COc1ccc2ccccc2c1CNC(=O)c1cnc(C2CC2)nc1,0.709269961
CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1,1.59736605
Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,1.434568904
NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2.154576117
CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,0.550228353
C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,1.437909036
Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,1.550228353
CC(C)c1noc(-c2ccc(N(C)Cc3cccnc3)nc2)n1,1.563006187
CCNC(=O)c1ccnc(-c2ccc(F)c(C)c2)c1,1.452706227
CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1,1.682325619
c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,1.536558443
CCCN(C)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.59505509
c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1,1.265053789
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCOCC1,1.567144045
Cc1noc(C2CCN(C(=O)C3(c4cccc(F)c4)CCC3)CC2)n1,1.882524538
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Nc3ccccc3)C1)CC2,1.8162413
COc1cc2c(cc1OC)CN(CN1C(=O)c3cccc4cccc1c34)CC2,1.727703884
O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1,0.041392685
CSCC(=O)N1CCc2[nH]nc(-c3cccc(F)c3)c2C1,1.695043659
CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,-0.045757491
CCn1nccc1-c1cc(CC2CCNCC2)ncn1,1.571359393
O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,0.380211242
COc1ccccc1-c1nn(-c2ccccc2)cc1CO,1.295127085
Cc1noc(-c2ccccc2C(=O)O)n1,1.54740546
O=c1cc(CN2CCCCc3ccccc32)[nH]c2ccnn12,1.154423973
CCNC(=O)c1ccc(-c2cc(C)cc(OC)c2OC)nc1,1.541204691
O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl,-0.259637311
O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,1.889357737
c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,1.749890841
O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3,-0.102372909
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1Cc1ccccc1,0.086359831
COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1,1.59747579
Cc1ccn(-c2ccc3[nH]c4c(c3c2)CCCC4=O)n1,0.984527313
Cn1ccc(CN2C(=O)c3ccccc3C2=O)cc1=O,1.699404082
CCc1cc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)[nH]n1,1.199480915
Cn1cncc1-c1ncccc1C(=O)N1CCCC1,1.733839001
Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.601516784
NC(=O)CN1CCC(Oc2cccc(F)c2)CC1,1.783975003
Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl,1.017033339
CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,1.283301229
COCC(=O)N1CCN2C(=O)NC[C@H]2C1,1.584331224
O=C(Nc1nccs1)c1c2c(nc3ccccc13)CCC2,0.831229694
Nc1ccnn1Cc1ccc(Cl)c(F)c1,1.613524703
Cc1ccc(F)cc1C(=O)N1CCc2c(nc(-c3ccccn3)nc2N(C)C)C1,1.410608543
COC(=O)[C@@H]1C[C@H](O)CN1CCc1ccccc1F,1.753965866
CC1(C)CCN(C(=O)NCCOc2cccnc2)C1,1.599446376
CCOc1cc2c(cc1CCC(=O)N1CCC(Cc3ncncc3C(N)=O)CC1)CCC2,1.876275589
Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,-0.119186408
Cc1ccc2[nH]c(C3CN(C(=O)Cc4cccc5ccccc45)C3)nc2c1,-0.522878745
Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)n1,1.520221436
Cc1ccnc(NC(=O)CN2CCCC2=O)c1,1.741151599
Cc1ccc(C2(O)CCN(Cc3cn(C)c4ccc(F)cc34)CC2)cc1,1.696181587
Cc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12,-0.318758763
Cc1nnsc1CN(C)c1ccc2cc[nH]c2n1,1.389520466
N#Cc1ccc(COc2cnc3ccccc3n2)cc1,-0.721246399
CC1(C)CN(C(=O)c2cscn2)CCS1(=O)=O,1.601081728
O=C(O)c1ccc(N2CCCC2)c(F)c1,1.435844366
COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1,1.528273777
Cc1ccccc1OCCn1c(N)nc2ccccc21,1.608632989
Cc1nc2ccc(C(=O)NCCCN3Cc4ccccc4C3)cc2[nH]1,1.719579858
Cc1ccc(C)c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1,0.367355921
CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1,1.698709349
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccnc(-n2cncn2)c1,1.030599722
O=C(NC1CCCCC1)N1CCc2nc3ccccn3c(=O)c2C1,1.698535493
O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCC2)C1,1.720903171
COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3F)c3nc(C)nc(C(N)=O)c32)cc1,0.567026366
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,1.716837723
CSc1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1,0.929418926
CC(C)(C)c1nccc(NCc2ccncc2)n1,1.48301642
Fc1ccc(F)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,1.42975228
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.863857962
Cc1csc(NC(=O)c2cccc(C)c2C)n1,1.052693942
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,1.548389418
N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1,1.473048805
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1.764699064
CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O,0.33243846
O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1,1.619093331
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,1.698535493
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1,1.790144365
Cc1cc(C)n(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n1,0.206825876
CC1(C)C(=O)N(Cc2ccc(CO)cc2)C(=O)c2ccccc21,1.438700533
O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(COCc2ccco2)c1,1.329397879
CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1,0.62324929
CCn1cc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c(C)n1,1.73239376
CCOC(=O)CNC(=O)c1ccc(O)cc1O,1.559188189
CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cnn(C)c1,0.742725131
COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,1.628286731
O=S(=O)(c1ccccc1Cl)N1CCCc2cnc(N3CCOCC3)nc21,0.0
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1.632693441
Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O,1.701395269
O=C(CCc1cc2ccccc2o1)N1CCN(c2cnccn2)CC1,1.744684063
Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1,-0.455931956
CNC(=O)c1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1,-0.677780705
COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,1.770115295
O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1,1.217483944
CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,1.553276046
O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1,1.728353782
N#Cc1ccc(OCCn2cccn2)cc1,1.600210306
Nc1nccc2ccc(-c3cccc(F)c3)cc12,0.477121255
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,1.736396502
Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1,1.483587297
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,0.59439255
O=C(Nc1cccnc1)c1ccccc1Cc1ccccc1,1.848435455
CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1,1.920540717
CC1(C(=O)O)CCN(Cc2ccccc2)CC1,1.652633068
COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1,1.447623098
Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,1.042181595
O=c1[nH]c2cnccc2n1Cc1ccccc1,1.497896743
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,1.149219113
CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,1.361727836
COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1F,1.66133934
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,1.372175286
CCc1nnc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)o1,1.640978057
O=C(O)c1c2ccccc2nn1Cc1ccccc1,1.570192561
NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1,1.922984816
CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1,1.07371835
CN(Cc1ccccc1Br)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1,1.841296887
O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1,1.794488047
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O,-0.004364805
Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1,1.699490845
CC(C)CN1C(=O)C(=O)N(Cc2ccccn2)C1=O,1.593618308
CCONC(=O)c1cncn1-c1ccc(F)cc1,1.681693392
COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1,1.74390155
COc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C,-0.091514981
COc1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccc(C)o3)cc2)c1,-0.397940009
CN(Cc1ccccn1)c1nc2ccccc2o1,1.577951128
O=C(CN1CCc2ccccc21)N1CCNC1=O,1.439332694
CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1,1.830267801
Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,1.413634997
COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,1.729974286
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,-0.045757491
COc1ccccc1-c1nc(-c2ccc(NC(C)=O)cc2)c(C)s1,-0.13667714
Cc1cccc2sc(NC(=O)C(C)(C)C)nc12,1.354684554
c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1,1.651762447
CCNC(=O)C1CN(c2cccc(C#N)n2)C1,1.632558515
O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,1.552424846
NC(=O)COc1ccccc1-c1ccccc1,1.59117595
Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,1.627570664
CCCc1nnc(NCc2cn3ccc(C)cc3n2)o1,1.341236623
CCc1nc2ccccc2n1CC(=O)Nc1ncc(C)s1,1.691965103
CCN(CC)C(=O)N1CCCN(C(=O)N(CC)CC)CC1,1.686546899
O=C(NCc1ccccn1)c1ccc(F)cc1Cl,1.593286067
N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1,-0.769551079
CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21,0.267171728
COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN(CC(=O)N4CCCC4)C3)ccc12,1.739176632
Cn1cc(CCNc2cncc(Br)c2)cn1,1.606381365
COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,0.531478917
Cc1nccc(-c2cccc(NCC(=O)N3CCCCCCC3)c2)n1,1.745387121
COc1ccc(-c2ccc(CNc3ccc(CN4CCC(C)CC4)cc3)cc2)cc1,1.167317335
Oc1ccc(-c2noc(C3CC3)n2)cc1,1.689752696
CS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(F)cc2)CC1,1.83193373
CNC(=O)c1cc(C2CCN(C)CC2)ncn1,1.511883361
Cc1cc(N(C)C)nc(N(C)Cc2csc(C)n2)n1,1.675319983
CCOC(C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.810568529
Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1,1.677971753
CN1C(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C(=O)C1(C)C,1.271609301
Cc1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1,1.566201719
CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O,1.716587578
COCCc1nc(-c2ccccc2-c2ccccc2)n(CCO)n1,1.421603927
Cc1nc(N)c2c(C(F)(F)F)cc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc2n1,1.775537635
CC(C)[C@H](Nc1ncc(Cl)cn1)C(=O)N1CCCC1,1.559068334
O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccco1,1.575649615
Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1,1.668385917
Cc1ccc(CN(C)Cc2c(C)noc2C)o1,1.500099192
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,1.227115083
O=C(CCc1ccc(Cl)cc1)N1CCCC(c2n[nH]cc2-c2cccc(F)c2)C1,0.591064607
CCCCN(C)C(=O)c1cn(-c2ccc(C)c(C)c2)nn1,0.944975908
Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,1.579783597
NC(=O)c1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1,1.0
Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,1.331427297
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.651278014
Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1,1.617419747
COc1cc(OC)cc(-n2c(S)nnc2COc2cccc3ccccc23)c1,-0.552841969
O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0.423245874
Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12,1.709354776
COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O,1.507855872
CCCC(=O)NCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,1.709439574
CNC(=O)Cc1nc(-c2cncc(C)c2)cs1,1.574956776
Cc1cccc(NC(=O)c2noc3c2CCCC3)n1,1.232233521
Cc1cc(NC2CCCC2)nc(C2CCNCC2)n1,1.853819846
CN(C)Cc1ccc(-c2ccccc2C(=O)O)cc1,1.484157424
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,1.554610285
NCCOc1cccc(C(F)(F)F)n1,1.337459261
CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,0.290034611
CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1,1.433769834
COc1ccc2c(c1)CN(c1nc(C)cc(C)n1)CC2,1.004751156
c1ccc(-c2cc3c(N4CCC(c5ncc[nH]5)CC4)ncnc3s2)cc1,0.618048097
CNc1nc(-c2cc(OC)cc(OC)c2)ncc1F,1.408748606
O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2CCCC2=O)c1,1.541953474
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2cccs2)c1C,1.608526034
Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,1.698970004
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1,0.509202522
COc1nc(C)nc(N(C)Cc2nccs2)c1C,1.473778835
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.469232743
CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1,-0.455931956
O=S(=O)(Cc1csc(C2CCCC2)n1)C1CCCC1,1.542576476
Clc1cccc(-c2nnc(Cn3cnc4ccccc43)o2)c1,1.437750563
Cc1ccc2cc(C(=O)N(C)CCC#N)[nH]c2c1,0.602059991
CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1,1.614897216
Cc1cc(CNc2cc(C(=O)N(C)C)ccn2)sc1Br,1.674861141
Clc1ccc2[nH]c(COc3ccccc3)nc2c1,1.470263447
O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cc(COc2ccc(F)cc2)on1,1.214048679
COCc1ccc(-c2nc3c([nH]2)c(C)nn3C2CCCCC2)o1,1.579326204
Cc1nnnn1CCCc1ccccc1,0.753583059
O=C(NC[C@@H]1CCN(c2ccccc2)C1)N1CCc2ccccc2C1,1.075546961
CCC(CC)NC(=O)c1ccc(C#N)c(C)n1,1.723783937
Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c(-c2cccnc2)n1,1.750122527
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1,1.829303773
Cc1cnn(Cc2nc(Cn3cccn3)no2)c1,1.556181847
O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1,0.195899652
O=C(CN1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,1.738384124
COc1ccnc(N2CC(n3nc(C)cc3C)C2)n1,1.579326204
OC(CNCc1ccc(OCc2cccs2)cc1)c1ccccc1,1.63286204
CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1,1.57054294
COc1cc2c(c(OC)c1OC)CCNC(=O)C2,1.695744275
O=C(NC1CCCC1)C(=O)c1ccc2c(c1)CCC2,1.495127881
CC(C)C(=O)N1CCC(Nc2ncnc3ccsc23)CC1,1.680969718
CCS(=O)(=O)N1CCC(C(=O)N(C)C2CCCCCCC2)CC1,1.710540448
CCc1nc(COc2ccccc2Br)no1,1.341236623
Nc1cnn(CC(=O)Nc2ccc(F)cc2)c1,1.73239376
NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,1.678973376
CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,1.447158031
O=C(NC1CCCC1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1,1.232487866
CC(=O)N1c2ccccc2C[C@H]1C(=O)O,1.525951341
CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1,-0.15490196
CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,1.650307523
CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1,1.005180513
O=C(Nc1nc2ccccc2[nH]1)C1CCCO1,1.550228353
Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1,1.245512668
Nc1ccc2[nH]c(CCc3ccccc3)nc2c1,1.5594278
Cc1ccccc1C(=O)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,1.690639012
CSc1ccc(CN(CCO)C(=O)CCc2cccc(F)c2)cc1,1.463146137
O=C(CCCc1cc(Cl)sc1Cl)N1CC[C@H](O)C1,1.699143687
O=C1NC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2,-0.508638306
CCC(=O)NCc1ccnc(N(C)C)c1,1.485011215
O=C(O)c1cccc(N2CCC(Oc3ccc(Cl)cc3)CC2)n1,1.652729696
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,1.339451441
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,-0.698970004
CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,1.57634135
Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)nc1,1.496237545
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21,0.212187604
COc1ccc(CN(C)C(=O)C2(C#N)CCC2)cc1,1.752662943
CC(=O)n1c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc2ccccc21,0.73479983
O=C(NCCc1cccc2cccnc12)C1CCCCC1,1.620136055
COc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)c(OC)c1,1.628899564
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.11058971