smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCOC(=O)c1ccc(CCN2CCN(CC2)c3ccc(C)nn3)cc1 | 0.336267 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(F)cccc34 | -1.368367 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cnc(OC)c(c3)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F | 0.120069 |
O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23 | 0.020286 |
CC(C)n1nc(c2ccc(C)cc2)c3c(N)ncnc13 | 0.851815 |
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)S(=O)(=O)C | -1.326791 |
Clc1c(ccnc1N2CCNCC2)C(=O)NCC34CC5CC(CC(C5)C3)C4 | -0.337272 |
NNC(=O)c1ccncc1 | -2.283049 |
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)n4ccnc4)N5CCOC[C@@H]5C | 0.352897 |
NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | -1.285215 |
CCCC1=CC(=CC(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)OCc5ccccc5 | 0.186592 |
Cc1cccc(C(=O)N)c1NC(=O)c2ccccc2 | -0.902711 |
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | 0.868445 |
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1 | -0.054552 |
Fc1cc2[nH]cnc2cc1Cl | 0.145015 |
COc1cc(F)ccc1c2cncc(CNC3CCC3)n2 | 0.045232 |
OCCNC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 0.727085 |
COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4 | 0.15333 |
c1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34 | 0.327952 |
O=C1C=C(N=C2N(Cc3cccc4ccccc34)C=CN12)N5CCOCC5 | 0.934968 |
Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NCC#N | 0.494257 |
COc1cc(ccc1Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C | -0.14602 |
CS(=O)(=O)C1(CCNCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5 | -1.227008 |
Nc1n[nH]c2nnc(c3ccccc3)c(c4ccccc4)c12 | 0.352897 |
CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(C2)c3ccc(Cl)c(Cl)c3)cc1 | 1.458831 |
COc1ncc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1 | -1.925492 |
CCn1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)NCCOC)n2 | 0.219853 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(F)c2 | -0.72809 |
COCCOc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | 0.469311 |
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 | 1.28421 |
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O | -1.251953 |
O[C@@H](CNCCc1ccc(CNCCc2ccccn2)cc1)c3ccc(O)c4NC(=O)Sc34 | -2.01696 |
Cc1cc(NC(=O)c2oc(Nc3ccccc3F)nn2)ccc1N4CCOCC4 | 1.517038 |
CN1CCN(CCCOc2ccc(cc2)c3onc(c3)c4ccc(F)cc4)CC1 | 1.359047 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)C5CC5)ccc4C | -0.00466 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cn(C)cn4 | 0.303006 |
NC(=O)Nc1sc(cc1C(=O)N)c2ccccc2 | 0.203222 |
CC(C)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3 | -1.426574 |
CC(=O)Nc1ccc(O)cc1 | -1.601196 |
Fc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3 | 0.851815 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO | 1.151165 |
Nc1sc2CCCCc2c1C(=O)NCc3ccccc3 | 1.117904 |
CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc3C(=O)C=C(C)Oc23)C(=O)C)C | 0.377843 |
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12 | 1.018121 |
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O | 0.735401 |
Cc1nc2c(cnn2c(O)c1Cc3ccccc3)C#N | -1.243638 |
CO[C@@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4 | -1.002495 |
OC(=O)Cc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | -0.28738 |
Nc1ncnc2OCCN(C(=O)c12)c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4 | -2.224842 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N(C)C)n2 | 0.228168 |
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4ccccc4 | 0.361213 |
C[C@@H]1C2CCCC1(CCN2C)c3cccc(O)c3 | -1.376683 |
Cc1sc2c(C(=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n23)c4ccc(Cl)cc4)c1C | 1.367363 |
Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 | -1.168801 |
CC(C)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13 | 1.14285 |
CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC | -0.744721 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccnc2)c3ccc(F)cc3)C(C)(C)C | -1.476466 |
COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3 | -0.927657 |
COc1ccc(cc1)c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2 | -0.678198 |
C[C@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3 | 0.569095 |
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4 | -0.5701 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6Cl)S(=O)(=O)C)c3C1=O | 1.492092 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cccnc3)C(=O)C(F)(F)F | 0.552464 |
CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4 | 0.768662 |
C[C@H](NC(=O)c1c(C)nn(C2CCSCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | -0.736405 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)C(F)(F)F)C1)C(C)(C)C | 0.56078 |
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C | 0.070178 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N)n2 | 0.178276 |
CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4 | 1.267579 |
NC(=O)c1ccccc1O | -0.902711 |
CN(C)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C | -0.353902 |
CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4 | -0.894396 |
C[C@H](CO)N1C=Cc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2C1=O | 1.092958 |
NC(=N)Nc1cc(Cl)nc(n1)c2ccccc2 | -0.012975 |
C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCN(C)CC3)c4ccc(F)cn4 | 0.602356 |
CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc2ccc(F)cc2F | -0.204227 |
CN(c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C | -2.482616 |
CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4 | 0.045232 |
C[C@H](Oc1ccc(SCCCCCc2ccccc2)cc1)C(=O)c3nc(C)c(CCCC(=O)O)s3 | -0.121074 |
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCN(C)CCO)C(=O)N | 0.851815 |
CCNc1nc(N)c(s1)C(=O)c2ccc(Cl)s2 | 1.209372 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | 0.43605 |
OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F | -1.476466 |
CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(C#N)c(Cl)c4 | -0.636622 |
O=C1C=C(N=C2C=CC=CN12)N3CCOCC3 | -0.977549 |
CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1 | -2.59903 |
Oc1ncnc2scc(c3ccccc3)c12 | -0.087813 |
O=C(N1CCN(CC1)c2ncccn2)c3cccc(CC4=NNC(=O)c5ccccc45)c3 | -0.037921 |
Cc1cc(F)ccc1OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2 | -0.14602 |
CN1N=Nc2c(ncn2C1=O)C(=O)N | -2.707129 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(c(F)c3)S(=O)(=O)C | 0.685509 |
CCOC(=O)C1=COc2ccccc2C1=O | -0.30401 |
Cc1cc(nn1C[C@H](O)CN)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3 | -1.335106 |
CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4c(Br)cccc24 | 0.253114 |
COc1cc2cc(nc(C)c2cc1OC)c3ccc(O)cc3O | 1.433885 |
NC(=O)C1=CN(Cc2ccc(Cl)cc2Cl)C(=O)C=C1 | 0.15333 |
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1 | 1.458831 |
Cc1ccc(cc1)S(=O)(=O)N2N=Cc3ccccc3B2O | -1.767501 |
[O-]c1c2c(nn1c3ccc(Cl)cc3)c4ccccc4c[n+]2Cc5ccccc5 | 1.932802 |
COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1 | -0.969234 |