smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N | -2.507562 |
COc1cc(OC2CCN(CC2)C(=O)C)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45 | 1.517038 |
OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c4c(Cl)cccc4Cl | -1.31016 |
Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1 | -1.376683 |
O=C1C2=Nc3ccccc3CN2c4ccccc14 | 0.444366 |
CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1 | 0.169961 |
COc1ccccc1CCNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2 | -1.127224 |
OB(O)c1ccccc1C=O | -1.118909 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CC(C4)NC(=O)C)ncc2F | 0.485942 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC=CC4 | 1.126219 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3F)S(=O)(=O)C | 0.43605 |
Fc1ccccc1COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4 | 1.392309 |
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 | 1.267579 |
CC(=O)Nc1cccc2c1c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3 | -1.476466 |
C[C@H](CNCCc1ccncc1)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6 | 1.808073 |
CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C | -2.557454 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F | -0.437055 |
OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2 | 0.253114 |
Cc1cc(NC(=O)c2ccc(Cl)cc2)n(n1)c3ccccc3 | 0.893391 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2 | -0.179281 |
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4c(F)cccc34)CC2 | 0.685509 |
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1 | -2.216527 |
CN(C)C(=O)N1CCC(CC1)C(=O)NCc2cccs2 | -0.894396 |
NC(=N)Nc1ccc(Cl)c(Cl)c1 | -2.066852 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CC(F)(F)C4(F)F)nc23 | -0.628307 |
NC(=O)c1cccc(c1)[S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4 | -0.894396 |
CCN(CC)C(=O)c1ccc(cc1)C(N2CCNCC2)c3cccc4cccnc34 | -1.227008 |
OC(=O)C(N1CCCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4 | 0.352897 |
O=C1N2C=CC=CC2=Nc3ccccc13 | -0.062867 |
Cn1cc(nc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | 1.450516 |
CN(c1ccnc(Nc2cc(cc(c2)C(=O)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | 0.020286 |
CNC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1 | -0.154335 |
COc1cc2c(Nc3cccc(Cl)c3Cl)c(cnc2cc1NCCN(C)C)C(=O)N | 1.026436 |
CNC(=O)c1snnc1c2ccccc2 | -0.786297 |
O=C(CSc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3 | 1.184426 |
CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(c2)C#N)nc3NC(=O)Sc13 | 1.267579 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCO)CC5 | 0.851815 |
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13 | 0.785292 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C | -0.611676 |
CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F | -0.561784 |
CCCCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4 | -0.644937 |
CC[C@H](NC(=O)c1c([S+]([O-])CC)c(nc2ccccc12)c3ccccc3)c4ccccc4 | 1.059697 |
CCCOc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3 | 0.527518 |
NC(=O)N1c2ccccc2CC(=O)c3ccccc13 | -0.744721 |
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccccc3)c(OC)c1 | 0.311321 |
Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4 | 0.544149 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nc5ccccc5[nH]4 | 0.885076 |
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 | -0.00466 |
Cc1ccccc1C(=O)N2CCN(CC2)c3ccccn3 | 0.003655 |
CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5 | 0.826869 |
CC(C)(C)C(=O)N[C@H]1CCCCNC1=O | -1.326791 |
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)nc3nc(N)sc13 | 0.943283 |
CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5C[C@H](O)CO5 | -0.337272 |
COCCNCc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | -1.085648 |
O=C(CSC1=NC2=C(SCC2)C(=O)N1c3ccccc3)Nc4ncc(s4)c5ccccc5 | 1.475461 |
CCNC1=Nc2ccccc2C(=NC1c3cccs3)c4ccccc4 | 1.500407 |
Oc1ccccc1OCC(=O)NC2CCCC2 | 0.111754 |
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C | -1.642772 |
NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 | 0.352897 |
Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1 | 1.151165 |
OC(=O)c1cccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)c1 | -0.761351 |
COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C | 1.176111 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCCCC4 | 0.286375 |
CC(CN1CCCCC1)C(=O)c2ccc(C)cc2 | -0.437055 |
NCC[C@@H](Oc1ccc(Cl)cc1C#N)c2ccccc2 | -1.052386 |
COc1cc(OC)nc(n1)N2N=CC(=C(Cl)C2=O)Cl | -0.644937 |
CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ccc(OC)cc3OC | 1.117904 |
Cc1c(F)cc(cc1c2ccc(cn2)C(=O)NCC(C)(C)C)C(=O)NC3CC3 | 1.101273 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccc[n+]([O-])c3)C(=O)C(F)(F)F | -0.578415 |
CSc1ncccc1C(=O)NCCc2ccc(Cl)cc2 | 0.943283 |
C[C@@H]1CC[C@H](CC1)Oc2nc(N)c3ncn([C@@H]4O[C@H](C)[C@@H](O)[C@H]4O)c3n2 | 0.145015 |
CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S+](C)[O-] | -0.478632 |
Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(=O)O)c(Cl)c1Cl | -0.362217 |
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4occc4 | 0.253114 |
CC(NC(=O)c1cc(O)nc2ccccc12)c3ccccc3 | 0.020286 |
CCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | 1.350732 |
Clc1c(NCC2CCNCC2)nccc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | -1.31016 |
CC1=C(C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O)C4=C(C)C(=O)c5c(CCc6ccc(C)cc6)c(O)c(O)cc5C4=O | 0.984859 |
Oc1cc(Cl)cc(Cl)c1 | 1.167796 |
OCCN1C=Cc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2C1=O | 0.984859 |
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 | 0.352897 |
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCCCC2 | -1.060702 |
CN1CC=CCC(C1)c2oc3ccccc3c2 | 0.244799 |
OC(=O)c1ccc2[nH]c(nc2c1)C(F)(F)F | -2.707129 |
O=C(NCc1ccccc1)c2cccnc2Oc3ccccc3 | 0.685509 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | -2.607346 |
CCN(CC)CCn1c2ccccc2c3cnc(N)c(C#N)c13 | 0.43605 |
NC(=O)c1cccnc1Oc2ccccc2 | -0.86945 |
C1CN=C(N1)c2ccc3ccccc3n2 | -1.31016 |
CN(C)CC(O)COc1ccc(Nc2ncc(C)c(Nc3ccccc3)n2)cc1 | -0.14602 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)CCN(C)C)n2 | 0.286375 |
COc1ccc(C=C2SC(=O)NC2=O)cc1OC | -0.836189 |
Cc1onc(c1)[C@H](O)[C@](C)(OCc2ccc(cc2)c3ccccc3)C(=O)NO | 0.585726 |
OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F | 1.932802 |
CCN(CC)c1ncnc2c1ncn2Cc3c(Cl)cccc3Cl | -0.769667 |
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 | -1.285215 |
CN(C)CCCN1c2ccccc2Sc3ccccc13 | 0.319636 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6C)C#N)c3C1=O | 1.799758 |
C[C@H](Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3 | 0.178276 |
NC1(CCC1)c2ccc(cc2)c3nn4cccc4cc3c5ccccc5 | 0.934968 |