SMILES,y
CC(=O)Nc1ccc(O)cc1,1.887859133
Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1,-0.906578315
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.652285029
Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,-0.354577731
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-0.91721463
OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.017826038
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,1.390069186
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,-1.59345982
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,0.106870544
Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1,0.161068385
Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1,2.0
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,0.866877814
CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,0.13481437
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,0.436162647
Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,-0.04431225
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0.01745073
NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1,1.006508828
CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,0.276231958
CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,-0.061980903
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,-0.204728421
O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,0.449015316
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.892077899
COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,-0.116906641
Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2,1.237065953
CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,-0.218963061
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,1.078638038
O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.277998644
N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,-0.026872146
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,0.741821047
CC(C)(C)c1ccc(C(O)CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1,0.779018972
c1sc(NCC2CCCO2)nc1C12CC3CC(CC(C3)C1)C2,-1.096910013
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,0.991226076
Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,-0.548213564
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,-0.397940009
NC1CCCC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1,1.71701274
c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,-0.614393726
CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCNC1,1.885728632
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.186566481
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,1.159236233
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,0.595385981
Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,-0.293282218
COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F,1.343408594
O=C(Nc1cccc(N2CCNC2=O)c1)C1NCC12CCCC2,1.718202645
Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,1.642995934
O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccnc2[nH]cnc12,1.767526899
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,0.615318657
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,1.78096503
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,-1.180456064
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,-0.122628654
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.368007805
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,-0.467245621
CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1,0.904931827
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,0.969089603
CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,1.068760828
CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,-0.853871964
NC1CCCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1,1.752816431
Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,-1.22184875
C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1,0.671265433
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.62603
CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,0.975868182
NC1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1,1.917395215
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,-1.384078213
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,-0.356547324
COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,0.700790221
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,0.328379603
O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,1.876996793
CC(=O)Nc1ncc(C(=O)O)s1,1.81935965
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.983851719
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,1.209139536
CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,1.573185017
CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,-0.1837587
CN(C(=O)c1cc(N2CCNC2=O)ccc1F)C1CCC(N)CC1,1.828717885
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,1.560468571
COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,1.594922663
O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1,0.075911761
Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1,0.717254313
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,0.039414119
NC1CC(NC(=O)c2ccc(-c3cn[nH]c3)cn2)C12CCC2,1.709702344
O=C(CN1CCCC(c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCC1,1.062130535
O=C(NC1CCNCC1)c1ccc2[nH]ncc2c1,1.842696589
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,0.163856803
NCC1CCCC1NC(=O)c1cc(N2CCNC2=O)ccc1F,1.87495702
Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,-0.083019953
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,-0.049635146
O=C(NC12CCCC1NCC2)c1ccc(-c2cn[nH]c2)cc1,2.0
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,0.193402903
NC(=O)c1cnc(N2CCc3[nH]nc(C(F)(F)F)c3C2)c(Cl)c1,0.986009932
CCc1c[nH]c2ncnc(N3CCC(CN4CCN(C)CC4)CC3)c12,1.728012707
COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,1.729799023
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2,-1.207608311
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,1.10503305
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,0.427486109
CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,-0.104025268
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.969835093
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,0.146128036
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.543819805
CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,0.099680641
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,1.988550039
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1,0.829753919
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,-0.222573178
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,-0.199970641
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,0.994317153
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,0.653405491
CC1CC(N)CCN1C(=O)c1cc(N2CCNC2=O)c(F)cc1F,1.833504094
Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,0.639386869
Cc1cc(N2CCCC2c2cc(CCC(=O)O)cc(C)n2)ncn1,2.0
COCCNC(=O)c1ccnc(C2CCNCC2)c1,2.0
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,0.520483533
CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,-0.073143291
C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O,0.224014811
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,1.378597739
Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,0.545801757
COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl,-0.033858267
CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,-1.158015195
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,0.862608364
Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,1.205461507
CNc1nc(C)cc(C(=O)Nc2ccc3[nH]ncc3c2)n1,1.493625323
O=C1NCCSc2c1sc1ccc(O)cc21,0.891593204
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,0.902546779
COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,0.245512668
Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2,1.323066376
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,0.968996327
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,0.868232868
CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1,2.0
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.677187053
COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC.Cl,-1.119186408
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,0.956648579
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.015611205
CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1,0.256958153
CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1,0.596926814
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.851001366
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,0.752995432
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,0.926290987
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,0.985246791
O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,0.582744966
Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,0.444669231
Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12,0.713910354
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,1.681349797
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.730984039
CCn1c(=O)oc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc21,0.21005085
CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1,1.302460808
COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,0.505149978
Cn1c(-c2n[nH]c3c2CCCC3)nnc1N1CCC2(CNC(=O)C2)C1,1.792986685
COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,1.167051359
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,1.691832676
Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1,1.180469962
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,1.041353202
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,1.021602716
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,0.387567779
CN(c1ncc(F)cn1)[C@H]1CCCNC1,2.0
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.935859798
Cc1cccc(-c2nc(C34CCC(C(N)=O)(CC3)CC4)[nH]c2-c2ccc3c(c2)OCO3)n1,1.02011257
COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1,0.596597096
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,1.51293775
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,0.369957607