smiles,y
N(c1ccccc1)c2ccnc3ccccc23,0.4881605584346015
Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1,0.07001669633726465
NC1(CCC1)c2ccc(cc2)c3ncc4cccnc4c3c5ccccc5,-0.4150301836956459
OC[C@H](O)CN1C(=O)[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8979415432899918
NS(=O)(=O)c1nc2ccccc2s1,-0.7077308871637816
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC(=O)N)CC4,0.7557726301768973
CN(c1ccnc(Nc2cccc(c2)S(=O)(=O)C)n1)c3cccc4[nH]ncc34,0.8477642798383113
OC(=O)COc1ccc(cc1c2ccccc2)c3nccs3,-1.970525350697739
NC(=O)c1ccccc1OCc2ccccc2,0.253999995660093
CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC,-0.9251656954543968
O=C(CCc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3,1.0066589474352992
COc1cc(Nc2cc(nc(N[C@@H](C)c3ncc(F)cn3)n2)N4CCOCC4)n[nH]1,-0.013612076082202416
FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc34)nn12,0.12019395978894512
NC(=O)C(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.0031136784016910723
NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.3648529202439655
O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.0233847019191928
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,-1.6694617699876564
COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCC5CCN(C)CC5,-0.30631277955033825
COc1ccc(c(OC)n1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,0.9815703157094592
OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCC6,-0.7244566416476751
Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)s1,0.16200834599867903
Oc1ccc(cc1)c2nc3ccccc3s2,1.5920603543715706
CCCSc1ncccc1C(=O)N(C)C2CCOCC2,-0.47357032438927316
COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4cccc(OC(F)(F)F)c4)nc2c1,1.1822793695161806
COc1cnc(nc1N2CCOCC2)c3ccccn3,-0.5655619740506872
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)nn2,0.6136037170638028
N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,-0.18923249816308405
Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc(c1)C(=O)N,-0.09724084850166986
Oc1ccc2nc(sc2c1)c3ccccc3,1.5000687047101569
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4ccc(cc34)C(F)(F)F,-0.34812716576007197
Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1,1.274271019177595
CSCCC(NC(=O)c1sccc1Cl)c2nc3ccccc3[nH]2,1.2491823874517547
NC1(CCC1)c2ccc(cc2)c3c(ccn4ccnc34)c5ccccc5,-0.1641438664372438
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,-0.45684456990537964
C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C,1.2324566329678612
O=S(=O)(Nc1nc(nn1Cc2ccccc2)c3ccccc3)c4ccccc4,-0.791359659583249
COc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C,1.3411740371131686
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cc(n[nH]4)C(F)(F)F,0.20382273220841257
NC1(CCC1)c2ccc(cc2)c3nc4ccccc4cc3c5ccccc5,1.1739164922742342
OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,-1.1844148899547458
C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.8226756481124713
O=C1N([Se]c2ccccc12)c3ccccc3,0.9313930522577787
C[C@H](NC(=O)c1c(C)nn(C2CCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-0.1641438664372438
COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F,-0.5404733423248469
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(Cc3ccccc3)C2,-0.15578098919529726
O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3CNc4ccccc4,0.1703712232406256
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6,0.4212575404990279
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,-0.06378933953388288
CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5,1.2575452646937015
Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5,0.8394014025963648
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3)c2cc1OC,0.5216120674023884
CCS(=O)(=O)c1ccc(c(F)c1)c2cc(Cl)ccc2OCC(=O)O,-2.6061040210856907
CCn1cnc2cnc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)c12,-0.1641438664372438
Cc1cccc(n1)C#Cc2ccccc2,1.1739164922742342
COc1ccc2c(c1)[nH]c3c(C)nccc23,0.5885150853379624
Oc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.28745150462788
COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,1.4749800729843165
CCN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,0.2121856094503595
NC(=O)Cc1nc(cs1)c2ccccc2,-0.7495452733735153
COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,0.8394014025963648
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccsc4,0.8226756481124713
C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,0.8561271570802582
CCCNC(=O)c1nnc2c(cccc2c1N)c3ccccc3,1.3411740371131686
Nc1ccc(cc1)S(=O)(=O)N2CCCC2,-1.017157345115811
CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-0.26449839334060476
COc1ccc(cc1Cl)C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,1.2909967736614885
O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCc5ccccc5C4,1.2575452646937015
Cc1ccccc1NC(=O)CCS(=O)(=O)c2ccc(Br)s2,0.4212575404990279
CC(=O)Nc1ccc2c(c1)c(cn2C)c3cc(NC4CC4)n5ncc(C#N)c5n3,0.6219665943057494
Cc1cc(Oc2ccnc(Nc3ccc(cc3)N4CCOCC4)c2)c(nc1C)c5ccccn5,0.32926589083761354
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1,1.5000687047101569
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ccc(F)cn3,0.2623628729020396
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(OC)cc4,-0.038700707808042835
CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2,-1.1342376265030654
O[C@@H](CNCCCOCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-1.861807946552431
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)S(=O)(=O)C,-1.3516724347936804
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)C(=O)NC1=O,-2.296677563133662
Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5NC(=O)Sc45)c3)c[nH]c12,-0.8917141864866099
COc1ccc(\C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4,1.3411740371131686
Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.6637809805154833
Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,-0.26449839334060476
Cn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,1.3411740371131686
CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,0.9146672977738852
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)C2CCCCC2)c3ccccc3)C(C)(C)C,-0.3732157974859122
Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1,-0.8415369230349296
CC1=CC(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,0.31254013635372
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CCC5,0.04492806461142461
CCC(CC)NC(=O)c1cn(nc1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,0.2623628729020396
CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2,1.08192484261282
O=C(NC1=CC(=CNC1=O)c2ccncc2)[C@H](Cc3ccccc3)NC4(CC4)c5ccccn5,1.0401104564030863
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NS(=O)(=O)C)sc13,-1.0673346085674915
Fc1cccc(c1F)c2cncc(CNCC3CC3)n2,-0.31467565679228504
CCN(C1CCN(CCC(N2CCN(CC2)c3ccccc3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,0.3961689087731875
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,-1.7363647879232302
COc1cccc2c(O)cc(nc12)c3ccccc3,0.08674245082115814
O[C@H](CNC(=O)C1=NNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.2491823874517547
CCN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,0.5885150853379624
CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1,1.08192484261282
CN1C=CNC1=S,-2.187960158988354
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2,-0.45684456990537964
OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4Cl)CC2,0.33762876807956044
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,0.6721438577574299
COc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4,0.31254013635372
c1ccc(cc1)C#Cc2n[nH]c3ccccc23,1.767680776452452
N\C(=C(/C#N)\c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2,1.0066589474352992
CC(C)(C(=O)N)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,0.10346820530505163
CCC1(NC(=O)N(C)C1=O)c2ccccc2,-0.50702183335706
NC1(CCC1)c2ccc(cc2)c3c(ncc4nccn34)c5ccccc5,-0.4150301836956459
CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,-0.9251656954543968
NC(=NC#N)c1sc(Nc2ccccc2)nc1N,0.5968779625799093
COCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.6303294715476964
CCN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,-0.20595825264697754
COCCNCc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,-1.109148994777225
CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,-2.840264583860199
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)S(=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7,-1.301495171342
Cn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,0.41289466325708096
OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2,-0.4150301836956459
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccc(c2)C(=O)O)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,-0.8331740457929828
CCN(CC)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)c4cc(C)cc(C)c4,0.9230301750158318
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N(C)C,1.2575452646937015
Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2,0.5885150853379624
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nn(C)c5c4,0.4212575404990279
C[C@@H](NC(=O)C1CCCCN1C)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.9564816839836188
Nc1ccc2nc(sc2c1)c3ccc(O)cc3,0.7557726301768973
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C,-0.6241021147443143
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F,-0.030337830566095902
CN(C)c1ncnc2nc[nH]c12,-1.0422459768416512
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CCOC5,-1.167689135470852
CCc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,-1.084060363051385
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1,-1.176052012712799
CCNc1nc(N)c(s1)C(=O)c2ccc(Cl)s2,1.199005124000074
CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCNCC4,-2.756635811440732
NNC(=O)c1ccncc1,-2.313403317617555
CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)cc[n+]([O-])c3C)/c4ccc(Br)cc4,-0.04706358504998939
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O,-2.756635811440732
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,0.1536454687567321
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3,-0.34812716576007197
CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,0.4212575404990279
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(Cc3ccccc3)C2,-0.5906506057765274
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ccccc5c4C3,0.38780603153124094
CC(C)CN1C(=O)N(C)C(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc12,1.8596724261138664
CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C,1.5920603543715706
CC1(C)C(=O)Nc2ccccc12,0.08674245082115814
CN1CCN(CC1)C(=O)Cc2csc(NS(=O)(=O)c3cccc(Cl)c3C)n2,-1.3600353120356272
OC(=O)C(N1CCCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4,0.33762876807956044
CC(C)N1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,-0.43175593817953944
COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC,0.38780603153124094
COc1ccccc1C(=O)Nc2ccc(C)c(c2)N3C=Nc4ccc(cc4C3=O)N5CCN(C)CC5,0.6136037170638028
COCCN(C)Cc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.379443154289294
C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3cccc(c3)C#N,-1.5022042251487218
COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,-0.1641438664372438
Cc1cc(Oc2ccnc(Nc3cccc(c3)N4CCOCC4)c2)c(nc1C)c5ccccn5,0.8979415432899918
COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4,1.4248028095326362
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)[N+](=O)[O-],1.5920603543715706
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccs4,0.8895786660480448
Nc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl,0.9146672977738852
COc1ccccc1CN(C(=O)C)c2cnccc2Oc3ccccc3,0.6721438577574299
CC(C)CCOc1ccc(N)cc1,0.3961689087731875
N#Cc1cccc(c1)c2cccc(c2)c3nn[nH]n3,-1.2513179078903196
Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCN(CC5)C(=O)CO,0.8394014025963648
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(C)cccc34,-0.7579081506154621
NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3F,-0.7328195188896218
CN1CCN(CC1)C(=O)c2cc(sc2NC(=O)N)c3ccccc3,-0.021974953324149345
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1,0.7808612619027373
COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCC5,-0.4819332016312197
CNCc1cccc(c1)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,-0.7829967823413023
Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1,-0.8917141864866099
Oc1ccc(cc1)c2ccc3cc(O)ccc3c2,1.5084315819521035
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CC4)n2,0.7223211212091103
OCCCNCCCOc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,-0.6575536237121014
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc[nH]4,0.6805067349993764
COc1ccccc1c2nnc(N)[nH]2,-1.075697485809438
C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,0.6554181032735363
NCCCCCc1c[nH]c2ccc(F)cc12,-1.334946680309787
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC4)S(=O)(=O)C,0.5216120674023884
CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4,1.2575452646937015
C[C@H](Nc1ccc2ncn(c3cc([nH]n3)C4CC4)c2n1)c5ncc(F)cn5,0.4547090494668149
COc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,-0.7746339050993556
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3,-0.5990134830184741
CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1,-0.005249198840255857
O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,0.7724983846607908
CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(F)cc4)cc3C2=O)C)C1,0.1703712232406256
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@H](C)CC(=O)O,-2.6228297755695844
COc1ccc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc1,1.0986505970967133
Fc1ccc(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c1,0.5885150853379624
Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.013612076082202416
COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)nc2c1,0.22054848669230603
COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3occc3,0.18709697772451908
Cc1[nH]c(C(=O)NC2CCN(CC2)c3nc(cs3)C(=O)O)c(Cl)c1Cl,-1.7196390334393368
CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]ccc3c2)N4CCOCC4,-0.11396660298556334
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3C#N)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,0.9230301750158318
C[C@H](O)C(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,-0.038700707808042835
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,1.274271019177595
CC(N)C(=O)Nc1c(C)cccc1C,-1.962162473455792
CCN(C1CCN(CCC(C2CCN(CC2)S(=O)(=O)CC)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.47357032438927316
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccccn5,-1.0004315906319174
CS(=O)(=O)Cc1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4,-0.4150301836956459
CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,-0.7328195188896218
FC(F)(F)CCS(=O)(=O)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c4ccccc24)c(n1)C(=O)NCC5CCOCC5,1.6756891267910383
CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1,0.6721438577574299
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,0.4212575404990279
COc1ccc(Cl)cc1C(=O)Nc2nc3ccccc3[nH]2,1.550245968161837
ONC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,-1.2095035216805858
Nc1nc(O)c2ncn(COCCO)c2n1,-3.0242478831830275
CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O,-2.5893782666017975
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,0.33762876807956044
CNc1ccc2ncc(c3cccc(O)c3)n2n1,0.6637809805154833
CN1CC=CCC(C1)c2oc3ccccc3c2,0.228911363934253
NC(=O)c1ccccc1O,-0.9251656954543968
CNCCCC12CCC(c3ccccc13)c4ccccc24,-1.0924232402933314
CC(C)C1NCCc2c1sc3ccccc23,0.504886312918495
NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8561271570802582
Brc1ccc(cc1)C(=O)Cn2cnc3ccccc23,0.8561271570802582
COc1cc(OC)nc(n1)N2N=CC(=C(Cl)C2=O)Cl,-0.6659165009540481
NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5,0.49652343567654844
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)C#N)cn2)C(=O)OC(C)(C)C,0.5801522080960159
OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,-0.005249198840255857
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3Cl)n2)cc1,0.33762876807956044
COc1ccnc(CCc2nc3cccnc3[nH]2)c1,-0.4233930609375927
CSc1ncccc1C(=O)NCCc2ccc(Cl)cc2,0.9313930522577787
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)c3ccccn3)c(Cl)c1,0.538337821886282
Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4OC(F)(F)F,1.0484733336450331
CCc1cc(OCc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5CCCCc5n1,-0.4150301836956459
OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1,1.199005124000074
CNC[C@H](O)c1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,-0.6575536237121014
Oc1cccc2Oc3ccccc3C(=O)c12,1.3411740371131686
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4,0.504886312918495
Cc1cc(CN2Cc3cccnc3CC2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,-0.8749884320027165
NC1(CCC1)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5,-0.4986589561151132
O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24)c6C(=O)c7ccccc7C(=O)c16)c8ccccc8,0.3627173998054005
O=C1OC(=Cc2ccccc12)c3ccccc3,1.3746255460809556
CN(C)CCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,-0.6659165009540481
COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3,0.605240839821856
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl,1.0902877198547667
Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nccs2,-0.8833513092446632
CNc1cc(nc2c(cc(OC)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,0.6136037170638028
CC[C@H](NC(=O)c1c([S+]([O-])C(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,1.3495369143551155
CC(=O)Nc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,-1.6694617699876564
COc1ccc(NC(=O)c2ccnc(N)n2)cc1,-0.39830442921175246
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl,-1.2931322941000534
OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4,0.04492806461142461
CCOC(=O)c1ccc(N)cc1,-0.30631277955033825
COc1ccc(cc1)N2Sc3ccccc3C2=O,0.6888696122413234
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4ncc(F)cn4,1.0066589474352992
Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3,-0.8331740457929828
O=C1C2=Nc3ccccc3CN2c4ccccc14,0.4296204177409745
O=C(NCc1ccncc1)c2ccc(Oc3ccccc3)cc2,0.8895786660480448
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C(C)C)c2ccccc2,-0.4986589561151132
Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,-1.5774701203262422
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3,-0.7746339050993556
CN(C)C(=O)CN1CCN(CCc2c([nH]c3sc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6)CC1,1.617148986097411
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCCN4CCOCC4)cc3,0.6386923487896429
COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,-0.5488362195667936
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14,-0.8164482913090892
CNCC[C@@H](Oc1cc(OC)ccc1C#N)c2ccccc2,-1.109148994777225
COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC,0.9230301750158318
COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F,0.504886312918495
Cn1cc(cc1c2c3C(=O)N(CC#N)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,0.9481188067416723
Cc1ccc(cc1S(=O)(=O)n2ccc(n2)c3c(C)nc4ccc(Br)cn34)[N+](=O)[O-],1.1070134743386602
Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,0.02820231012753112
Oc1ccccc1OCC(=O)NC2CCCC2,0.09510532806310507
CC1(CC(=O)NC(=N1)N)c2ccccc2,-1.3182209258258935
NC(=O)c1cc(sc1N)c2ccccc2,0.4212575404990279
CC(=O)Nc1cccc2c1c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,-1.5022042251487218
OCCc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1,1.3829884233229026
CCCSc1ncccc1C(=O)NC2CCC(F)(F)CC2,0.5467006991282288
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C1)S(=O)(=O)c2ccccc2)C(C)(C)C,-1.084060363051385
COc1ccc(CN2C(=O)NC3=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C3=O)c4ccccc4)C2=O)cc1,0.6136037170638028
CCOC(=O)C(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O,-2.003976859665526
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC4CCNCC4,-0.91680281821245
O[C@@H](CNCCc1ccc(CNCCc2ccccc2F)cc1)c3ccc(O)c4NC(=O)Sc34,-0.7495452733735153
C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,0.6888696122413234
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(C)cc(C)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.22268400713087103
COc1cc(F)ccc1c2cncc(CNC3CCC3)n2,0.02820231012753112
CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13,0.9732074384675122
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c(F)c1,-0.08051509401777637
OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)c3ccccc3,-0.9920687133899707
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccnc2)c3ccc(F)cc3)C(C)(C)C,-1.5022042251487218
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccccc3,-2.5057494941823304
NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O,-2.6228297755695844
Oc1ccc(CCNCCCNS(=O)(=O)CCOCc2cccc3ccccc23)c4sc(O)nc14,-0.4233930609375927
COc1ccc2N=NC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-2.380306335553129
COc1ccc(cc1)C(=O)N2CCCC2=O,-1.0589717313255445
C(CCNc1cc(nc2ccccc12)c3ccccc3)CNc4cc(nc5ccccc45)c6ccccc6,1.2157308784839678
COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,-0.28122414782449806
COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1,-0.5404733423248469
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccc4,-0.021974953324149345
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4c(F)cccc4F,1.7593178992105054
Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,-0.6241021147443143
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.4212575404990279
Clc1ccccc1CNC[C@@H]2CC[C@@H](CNCc3ccccc3Cl)CC2,0.4547090494668149
Nc1nc2OC(COc3ccccc3)Cc2c(N)c1C#N,-0.09724084850166986
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5,0.5801522080960159
CC(=O)Nc1ccc2ccn(c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1,0.320903013595667
CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-1.084060363051385
OB1N(C(=Nc2ccccc12)S)c3cccnc3,-2.355217703827289
Clc1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)c1,0.4547090494668149
CC(C)(C)OC(=O)N1CCC(CC1)OCc2onc(n2)c3ccncc3,0.6721438577574299
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)C2CCCC2)c3ccccc3,-1.2596807851322664
O=C(N1CCCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,0.46307192670876146
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4ccc(C#N)c(c4)C(F)(F)F,0.9230301750158318
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F,-1.3433095575517338
CC(N)(COP(=O)(O)O)C(=O)O,0.253999995660093
CC(C)NC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4,-0.5321104650829002
O=C1C=C(Oc2c1cccc2c3cccc4c5CCCCc5sc34)N6CCOCC6,1.5920603543715706
CCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-0.6910051326798882
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,-0.2728612705825513
CC#Cc1ccnc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4,1.1739164922742342
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3cccc(NC(=O)C)c3)C(=O)C(F)(F)F,0.195459854966466
O=C(Nc1nccs1)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4,0.29581438186982656
COc1ccc(cc1OC)C2=COc3cc(O)cc(O)c3C2=O,0.504886312918495
O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O,0.9063044205319383
C[C@H]1[C@@H]2CN(CCN3CCOCC3)CC[C@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,0.5634264536121224
C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)NC1=O,0.3710802770473474
OC[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,1.299359650903435
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cn3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,0.6721438577574299
CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N,-1.334946680309787
Clc1ccc(N2CCN(CC2)C(=O)COCc3ccccn3)c(Cl)c1,1.0651990881289266
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccsc3,-0.9502543271802371
O[C@@H](CNCCc1cccc(CN2CCC(CC2)c3ccccc3)c1)c4ccc(O)c5NC(=O)Sc45,-0.17250674367919056
O=C1N2CCS(=O)(=O)C2=Nc3ccccc13,-1.167689135470852
N#Cc1nc(nc(n1)N2CCOCC2)N3CCOCC3,-0.5739248512926339
CCCSc1nc(NC[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,0.345991645321507
CCN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2,0.7892241391446843
Cc1cc(n[nH]1)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,1.0150218246772462
OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F,-1.5022042251487218
COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,0.1369197142728386
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2,1.0651990881289266
CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,1.0233847019191928
O=C(N[C@@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4,-0.35649004300201875
O=C(Nc1ccccc1)c2oc3ccccc3c2,1.0401104564030863
CC1(C)Cc2c(c3ccccc3)c(c(CC(=O)O)n2C1)c4ccc(Cl)cc4,0.7306839984510569
CN(C)CCNc1cc(nc2cc(nn12)c3ccc(F)cc3)c4ccccc4,1.9265754440494403
C[C@H](CO)Nc1nc(SCc2occc2)nc3NC(=O)Sc13,0.01147655564363763
Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4cn[nH]c4,-0.5739248512926339
COc1ccc(CNC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1,0.5885150853379624
CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5CC[C@@H](O)C5,-0.49029607887316645
CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)CCc4c3,0.1369197142728386
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(oc6C)C#N)c3C1=O,1.7258663902427185
CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3,-0.6742793781959948
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCNCC3,-2.564289634875957
CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3,1.0484733336450331
CC1CC(=O)Nc2ccccc2N1,-1.3683981892775738
NS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3,-0.20595825264697754
CCCC(C)(COC(=O)N)COC(=O)NC(C)C,-0.15578098919529726
Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,0.16200834599867903
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N6CCOCC6,0.5216120674023884
CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,-0.7160937644057284
Clc1cccc(NNC(=O)c2cccnc2Cl)c1,-0.2728612705825513
CN(C)c1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.38157867472785895
CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.9146672977738852
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,0.345991645321507
CC(C)NC(=O)c1cnc(N2CCC(CC2)N3C(=O)OCc4ccccc34)c(Cl)c1,1.1488278605483937
COc1cc(ccc1Nc2ncc(OC)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,0.8394014025963648
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cc[nH]c4,-0.38994155196980573
CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,0.1369197142728386
CCOc1ccc(cc1)c2cnc3CCCCCn23,0.6805067349993764
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F,0.4212575404990279
OC(=O)c1ccccc1CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.23727424117619952
NC(=O)c1ccc(Oc2cccc3cccnc23)c(c1)[N+](=O)[O-],-0.4150301836956459
CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1,0.7557726301768973
Cn1ccc2c(cccc12)c3nc(CS(=O)(=O)C)cc(n3)N4CCOCC4,-0.1641438664372438
CCN(C(=O)Nc1ccccc1)c2ccccc2,0.7557726301768973
Clc1ccc2[nH]c(cc2c1)C(=O)N3CCNCC3,-0.45684456990537964
Cc1ccc(NC(=N)N)cc1C,-2.957344865247454
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,-1.5440186113584553
Cc1ccc(cc1NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N5CC6CNCC(C5)O6,-0.06378933953388288
Cc1nc(C)c(s1)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N,-0.1641438664372438
OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24,-1.0673346085674915
C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5,1.2157308784839678
Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1,-1.861807946552431
C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,0.9982960701933526
CCOc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.7557726301768973
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2F)n[nH]1,0.3710802770473474
COc1ccc2C(=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C,-0.39830442921175246
C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1,1.1739164922742342
CN(C1CCN(Cc2ccc(nc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,-0.3314014112761785
CC(C)[C@@H]1N=C(c2ccccc2)c3ccccc3NC1=O,0.7139582439671633
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)N)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,-0.19759537540503078
Cc1ccnc2nc(nn12)C(=O)Nc3nccs3,-1.5774701203262422
CC(=O)NCc1ccc(CN2CCN(CC2)c3ccc(F)cc3F)cc1,0.253999995660093
CCCc1c(O)c(ccc1OCc2ccc(cc2OC)c3nn[nH]n3)C(=O)C,0.504886312918495
FC(F)(F)c1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.7724983846607908
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc3ccccc23,0.7724983846607908
CN1C(=O)N(Cc2ccc(cc2)C(=O)O)C(=O)c3cc(ccc13)C#CCc4ccccc4,0.253999995660093
OC(=O)[C@H](Cc1ccc(cc1)N2CCN(CC2)c3ccccc3)NC(=O)c4c(Cl)cccc4Cl,-1.7698162968910172
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1,0.33762876807956044
COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1,1.7175035130007719
CN(C)C(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,-0.5571990968087404
CS(=O)(=O)c1ccccc1C(=O)NCC(O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,-0.824811168551036
OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)[N+](=O)[O-],-0.33976428851812523
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cc(F)cc(F)c2)N)C(=O)C(F)(F)F,-0.6826422554379415
Cc1oc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.9753429589060773
COc1cc(Nc2cc(Nc3c(Cl)ccc4OCOc34)ncn2)cc(OC)c1OC,0.7306839984510569
Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1,1.3411740371131686
COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c2cc1OC,1.1739164922742342
CS(=O)(=O)c1ccc(cc1Cl)[C@@H](CC2CCCC2)C(=O)Nc3cnc(cn3)[C@H](O)CO,0.320903013595667
CC1=NC(C)(N=C1N)c2cccc(c2)c3cccnc3,-0.4150301836956459
CCCN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)n2,0.33762876807956044
Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](COc5ccon5)OC4=O,-0.7997225368251958
Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2=O,0.5885150853379624
CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(=O)O,-2.062517000359153
CC(=O)Nc1ccccn1,-1.4185754527292542
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)C34CCC(CC3)(CC4)C(=O)O,-0.7495452733735153
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccccn3)C(=O)C(F)(F)F,-0.038700707808042835
CNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,-0.17250674367919056
O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O,-1.075697485809438
Brc1oc(cc1)c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2,1.8262209171460795
Nc1ccccc1NC(=O)c2ccc(cc2)c3ncccc3C#N,-0.5153847105990067
O=C(CS(=O)(=O)c1ccccc1)c2ccccc2,-0.28122414782449806
CC(C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O,1.5251573364359967
COc1ccc2cc(CCC(=O)C)ccc2c1,0.7223211212091103
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4,-0.15578098919529726
Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1,-0.9502543271802371
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1,-1.8785337010363248
NC(=O)c1cncc(c1)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,-1.652736015503763
CCCSc1ncccc1C(=O)N(C)[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,0.24563711841814648
COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2,-2.062517000359153
CS(=O)(=O)Cc1cc(nc(n1)c2cccc(CO)c2)N3CCOCC3,-1.0004315906319174
Clc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1Cl,0.9230301750158318