smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2 | -0.187596 |
Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C(=C5)Cl | 0.785292 |
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N2CCCC2 | 0.261429 |
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccnc(C)c4)cc1 | 1.151165 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(CN(C)C)ccc12)c3ccccc3)c4ccccc4 | 0.477627 |
COc1cc(ccc1Cn2ncc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5 | -0.478632 |
CNC(=O)c1cccc(c1c2ccc(CC(C)C)cc2)S(=O)(=O)Nc3ncc(C)nc3OC | -0.412109 |
CC[C@H]1[C@@H](Cc2cncn2C)COC1=O | -2.116743 |
CCc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4 | -1.060702 |
CCN1CCC[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3 | -0.478632 |
OC(=O)Cc1ccc(cc1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2 | -0.561784 |
OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1 | 1.209372 |
Nc1c(NC2CCCCC2)nc(nc1N3CCOCC3)C#N | 0.527518 |
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2ccc(F)cc2)c3sc(O)nc13 | -0.503577 |
c1ccc2ccccc2c1 | 0.926652 |
CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | -0.694829 |
C1CN2CCC1C(C2)c3oc(nn3)c4oc(cc4)c5cccnc5 | -0.811243 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)n2 | 0.178276 |
Cn1c(CN2CCN(CC2)c3ccc(Cl)cc3)nc4ccccc14 | 1.134535 |
CCN(C1CCN(CCC(C2CCN(Cc3ccccc3)CC2)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C | 0.194907 |
Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(n1)N3CCOCC3 | -0.312326 |
CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3 | 0.028601 |
N(c1ccccc1)c2cc(Nc3ccccc3)[nH]n2 | 1.350732 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | -0.611676 |
NCC(O)(c1ccccc1)c2ccccc2 | -1.060702 |
COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23 | 1.167796 |
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | 0.236483 |
CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(=O)C)ncc2C#N | 0.851815 |
CS(=O)(=O)Cc1cc(nc(n1)c2ccccc2)N3CCOCC3 | -0.195912 |
COc1ccc2nc(C)cc(c2c1)n3cc(CN4CCN(CC4)C(=O)C)nn3 | -0.72809 |
Clc1ccccc1CNC(=O)c2ccccc2Oc3ccccc3 | 1.167796 |
Fc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)nc2 | 1.217687 |
COC(=O)c1c(O)cccc1OC\C=C\c2ccc(F)c(c2)c3onc(c3)C(=O)O | -1.260269 |
COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC | 0.868445 |
Cc1ccnc2nc(nn12)C(=O)Nc3nccs3 | -1.551304 |
Cc1oc(cc1C(=O)O)c2ccc(Cl)cc2 | -0.420424 |
Cc1c(Sc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O | -1.634457 |
CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCNC5=O | 0.020286 |
Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCOCC5 | 1.517038 |
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 | 0.269745 |
OCC(O)CN1CCN(CC1)c2ccccc2 | -1.476466 |
CSc1ncccc1C(=O)NCc2ccc(C)cc2 | 0.444366 |
CN1CCC[C@H]1c2ccccn2 | -1.443205 |
Oc1ccc(cc1)c2ccc3cc(O)ccc3n2 | 0.768662 |
CNc1c(Br)cnc2[nH]c(nc12)c3ccnc(N)c3 | 0.544149 |
COc1ccc(NC(=O)c2ccnc(N)n2)cc1 | -0.378848 |
O=C1C=COc2ccccc12 | -0.644937 |
CC(C(=O)O)c1cccc(Oc2ccccc2)c1 | -1.218692 |
CN(C)c1ccnc2sc(C(=O)N)c(N)c12 | -0.395479 |
Clc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5 | 0.685509 |
OC(c1ccccc1)c2ccc3C(=O)C=C(Nc3c2)c4cccnc4 | 0.078493 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4c(F)cccc4F | 1.766497 |
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl | -0.661568 |
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | -1.642772 |
COCCC(Oc1ncnc2c1cnn2c3ccccc3C(F)(F)F)C(=O)Nc4ccc(C)cn4 | 1.101273 |
OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2 | -0.395479 |
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3 | -2.499247 |
CC(C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3)c5ccccc5 | 1.916172 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C | 0.269745 |
COc1ccc(OC)c(c1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4 | 1.076328 |
CCCCC(CC)CNC(=O)c1cc(ccc1Cl)N2N=CC(=O)NC2=O | 0.194907 |
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O | -0.578415 |
COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | -0.262434 |
CC(=O)N1CCOc2nc(OCc3ccccc3)ccc12 | 0.186592 |
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccn3 | -1.584565 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)cn2 | 0.851815 |
Nc1ccc2ccccc2n1 | -0.395479 |
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Nc13 | 0.477627 |
Cc1ccn2c(c(C)nc2c1)c3ccnc(N)n3 | 0.178276 |
CNS(=O)(=O)NC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2 | -0.320641 |
Oc1cccc2ccc(nc12)C#N | -0.30401 |
CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1 | -0.378848 |
CS(=O)(=O)c1ccc(s1)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | 0.569095 |
OC(=O)CC(=O)N[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | -0.827874 |
OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 | -0.320641 |
COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3N(C)SC(=O)c3c2)c1 | 0.352897 |
OC(=O)c1ccc(cc1)c2nnn(Cc3ccccc3F)n2 | -1.559619 |
CN[C@H]1CCN(C1)C(=O)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2 | -0.794613 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F | 0.194907 |
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O | 0.111754 |
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](O)C3)c2c1 | -1.501412 |
CCn1cnc2cnc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)c12 | -0.14602 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C | 0.618987 |
COc1ccc(Cl)cc1C(=O)Nc2nc3ccccc3[nH]2 | 1.558614 |
ONC(=O)C1COC(=N1)c2ccc(F)c(c2)C(F)(F)F | -0.536839 |
CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1 | 0.43605 |
OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl | -1.992014 |
Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2 | 0.602356 |
CS(=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl | 0.402789 |
Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3 | -0.811243 |
Cc1ccc(\C=C(/C#N)\C(=O)N)cc1 | -0.071182 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C | -0.195912 |
CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)C(=O)NC3(CC3)C#N | 0.602356 |
CCCCCC1=CC(=O)NC(=N1)N | -0.462001 |
CC1(CC1)c2c(cnn2c3ccc(cc3)C(=O)O)C(=O)NC4C5CC6CC(CC4C6)C5 | -0.886081 |
CN1CCC(CC1)(c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5)S(=O)(=O)C | -0.229173 |
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1 | -0.387163 |
COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2 | -2.033591 |
CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(F)cc4)c23)cc1 | 1.749866 |
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3 | -0.753036 |