smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
Nc1c(Nc2ccccc2)nc(nc1N3CCOCC3)C#N | 0.452681 |
Oc1nc2ccccc2nc1NCc3ccccc3 | 0.934968 |
Oc1ccc(cc1)C2=CC(=O)c3cc(O)ccc3O2 | 0.934968 |
C[Si](C)(C)C#Cc1cn(C[C@H]2CN(C(=O)O2)c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)nn1 | -0.761351 |
Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1 | -1.401629 |
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 | 0.810238 |
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F | -0.977549 |
CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2 | 1.184426 |
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C | -0.644937 |
NC(=O)Nc1cc(sc1C(=O)N)c2cccc(O)c2 | 0.028601 |
Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 | 0.386159 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)NCc3ccccc3)C(=O)C(F)(F)F | 0.327952 |
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)C2CCCC2)c3ccccc3 | -1.235323 |
CC(NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 0.768662 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CO)c4ccc(Cl)cc4 | 0.186592 |
CN(C)c1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | -0.362217 |
CC(C)Cn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3 | 1.28421 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 | -1.725925 |
OC(=O)COc1ccc(cc1c2cc(ccc2F)C#N)C(F)(F)F | -1.942122 |
OC(=O)c1ccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)cc1 | -0.894396 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1 | 1.117904 |
CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(c1)C(=O)N | 0.086808 |
OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4 | 0.011971 |
COc1nc(Br)cnc1NS(=O)(=O)c2ccc(Cl)s2 | -0.985864 |
CC(C)NC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4 | -0.511893 |
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2c3ccccc3Oc4ccccc24 | -2.249788 |
O=C(NC1CCCCC1)c2cccnc2Sc3ccccc3 | 0.693824 |
COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N | -0.478632 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -1.285215 |
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCCC3C(=O)O | -0.678198 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O | 0.427735 |
CNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1 | -0.154335 |
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(Cl)c(n1)N3CCOCC3)c4ncc(F)cn4 | 0.361213 |
Cc1cccc(Nc2ncnc3ccccc23)c1 | 0.86013 |
Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1 | 0.269745 |
COc1ccc(cc1OC)C2=COc3cc(O)cc(O)c3C2=O | 0.519203 |
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3sccc3[nH]2 | 0.768662 |
COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC4(C)CCC4 | 1.916172 |
CCN(CC)CCOc1ccc(cc1OC)N(C)C(=O)c2ccc(cc2)c3ccc(cc3)C(F)(F)F | 0.793608 |
CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 | 0.57741 |
OCCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 1.092958 |
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F | 1.433885 |
NC(=O)c1ccc(Oc2cccc3cccnc23)c(c1)[N+](=O)[O-] | -0.395479 |
NC(=O)Nc1cc(sc1C(=O)N)c2ccccc2 | 0.211537 |
COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](O)C3)c2c1 | -1.484782 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4Cl)cc1Cl | -0.204227 |
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13 | 0.685509 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C | 1.267579 |
O[C@@H](CNCCOc1cccc(CNCCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34 | -0.262434 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3cccc(Oc4ccccc4)c3)C(=O)NC1=O | 0.120069 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F | -2.183266 |
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | -1.168801 |
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(cc3)[N+](=O)[O-] | 0.885076 |
CN1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F | -0.952603 |
COCCOc1cc(Nc2nccc(n2)N(C)c3cc(CO)ccc3C)cc(c1)N4CCOCC4 | 0.934968 |
Cn1cc(cc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | 1.483777 |
CC1(C)CNC(=O)c2sc(nc2C1)N3CCOCC3 | -0.736405 |
Cc1ccc(Oc2ccc(OCC(=O)Nc3ccncc3)cc2)cc1 | 1.766497 |
CC(C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 | -0.520208 |
CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1 | -0.062867 |