smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cn1c(=O)cc(CC#N)c2ccccc21 | CI | 0 |
CCOC(=O)C(O)=Cc1cc(=O)n(C)c2ccccc12 | CI | 0 |
CCOC(=O)Cn1c(=O)cc(C)c2ccccc21 | CI | 0 |
CCCCn1c(=O)cc(C(=O)O)c2ccccc21 | CI | 0 |
COc1ccc2c(c1)c(C(=O)O)cc(=O)n2C | CI | 0 |
COC(=O)c1cc(=O)n(C)c2ccc(OC)cc12 | CI | 0 |
COc1cc(NC(=O)CC(C)=O)cc2c(C)cc(=O)n(C)c12 | CI | 0 |
Cc1cc(=O)n(C=CC(=O)O)c2ccccc12 | CI | 0 |
CCOC(=O)C=Cn1c(=O)cc(C)c2ccccc21 | CI | 0 |
COc1ccc2c(O)c(C)c(=O)n(C)c2c1 | CI | 0 |
Cc1c(O)c2ccc(Cl)cc2n(C)c1=O | CI | 0 |
Cc1c(O)c2ccccc2n(C)c1=O | CI | 0 |
O=C(O)Cn1c(=O)ccc2ccccc21 | CI | 0 |
Cn1c(=O)c(S(C)=O)c(O)c2ccccc21 | CI | 0 |
COc1ccc2c(c1)c(OC)c(CC(O)C(C)(C)O)c(=O)n2C | CI | 0 |
CC(=O)c1ccc2c(ccc(=O)n2C)c1 | CI | 0 |
CCCC(=O)c1ccc2c(ccc(=O)n2C)c1 | CI | 0 |
Cn1c(=O)c(Cl)c(N=[N+]=[N-])c2ccccc21 | CI | 0 |
CN(C)CCCNC(=O)c1c(O)c2ccccc2n(C)c1=O.Cl | CI | 0 |
Cn1c(=O)c([N+](=O)[O-])c(N=[N+]=[N-])c2ccccc21 | CI | 0 |
NN=C(C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | CI | 0 |
CNN=C(C(=O)Nc1ccc(C)c(C)c1)C(C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
COC(=O)C(C(=NN)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
CNN=C(C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | CI | 0 |
COC(=O)C(=O)C(C(=NN)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
COC(=O)C(C(=NO)C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2nc1O | CI | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=NNC(N)=O)C(C(=O)OC)c1cnc2ccccc2n1 | CI | 0 |
COC(=O)C(C(=NNC(N)=S)C(=O)Nc1ccccc1[N+](=O)[O-])c1cnc2ccccc2n1 | CI | 0 |
CCOC(=O)C(C(=NNC(=O)OC)C(=O)Nc1ccc(C(C)=O)cc1)c1cnc2ccccc2n1 | CI | 0 |
CCOC(=O)C(C(=NNC(=O)OC)C(=O)Nc1cc(OC)ccc1OC)c1cnc2ccccc2n1 | CI | 0 |
COc1ccc(NC(=O)C(Cc2nc3ccccc3nc2O)=NO)c(OC)c1 | CI | 0 |
CCOc1ccc(NC(=O)C(Cc2nc3ccccc3nc2O)=NO)cc1 | CI | 0 |
COC(=O)C(C(=NNC(N)=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
Cc1cccc(NC(=O)C(=NN)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1C | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-] | CI | 0 |
COC(=O)C(C(=NO)C(=O)Nc1cccc(Cl)c1C)c1cnc2ccccc2n1 | CI | 0 |
CCOC(=O)C(=O)C(C(=NN(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2nc1O | CI | 0 |
COC(=O)C(C(=NN)C(=O)Nc1cccc(O)c1)c1nc2ccccc2nc1O | CI | 0 |
CCOc1ccc(NC(=O)C(=NN)C(C(=O)OC)c2nc3ccc(Cl)cc3nc2O)cc1 | CI | 0 |
COC(=O)C(C(=NN)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
NN=C(C(=O)Nc1ccc(Cl)cc1Cl)C(c1cnc2ccccc2n1)[N+](=O)[O-] | CI | 0 |
COC(=O)C(C(=NN)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
Cc1ccc(C)c(NC(=O)C(=NN)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1 | CI | 0 |
COC(=O)C(C(=NNC(N)=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
NC(=O)NN=C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
Cc1cccc(C)c1NC(=O)C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)=NNC(N)=O | CI | 0 |
COc1ccccc1NC(=O)C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
NC(=S)NN=C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
Fc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
Fc1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Brc1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Brc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
Brc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=[N+]([O-])c1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
O=[N+]([O-])c1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
Fc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
Cc1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
Cc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
FC(F)(F)c1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
FC(F)(F)c1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
FC(F)(F)c1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
COc1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
COc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
COc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
CN(C)c1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
N#Cc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
N#Cc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
Clc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1Cl | CI | 0 |
Clc1ccc(C=NC23CC4CC(CC(C4)C2)C3)c(Cl)c1 | CI | 0 |
Clc1cccc(Cl)c1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Clc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1Cl | CI | 0 |
Clc1cc(Cl)cc(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
Fc1ccc(F)c(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
O=[N+]([O-])c1ccc(Cl)c(C=NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
O=[N+]([O-])c1cc(C=NC23CC4CC(CC(C4)C2)C3)ccc1Cl | CI | 0 |
O=[N+]([O-])c1ccc(Cl)cc1C=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CN1CC(=Cc2ccc(N(C)C)cc2)C(=O)C(=Cc2ccc(N(C)C)cc2)C1 | CI | 0 |
Cl.O=C1C(=Cc2ccccc2)CNCC1=Cc1ccccc1 | CI | 0 |
CSc1ccc(C=C2CNCC(=Cc3ccc(SC)cc3)C2=O)cc1.Cl | CI | 0 |
CC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1 | CI | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)C(Cl)(Cl)Cl)CC1=Cc1ccccc1 | CI | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)C(F)(F)F)CC1=Cc1ccccc1 | CI | 0 |
CCOC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1 | CI | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)OCC(Cl)(Cl)Cl)CC1=Cc1ccccc1 | CI | 0 |
Cl.O=C1C(=Cc2ccc(Cl)cc2)CNCC1=Cc1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1.Cl | CI | 0 |
COc1ccc(C=C2CNCC(=Cc3ccc(OC)cc3)C2=O)cc1.Cl | CI | 0 |
C=CC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1 | CI | 0 |
CN(C)CCC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.Cl | CI | 0 |
CCN(CC)CCC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.Cl | CI | 0 |
C[N+](C)(C)CCC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.[Br-] | CI | 0 |
O=C1C(=Cc2ccc(Cl)c(Cl)c2)CNCC1=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
C=CC(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1 | CI | 0 |
CN(C)CCC(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1.Cl | CI | 0 |
COc1ccc(C=C2CN(C)CC(=Cc3ccc(OC)cc3)C2=O)cc1.Cl | CI | 0 |
CN1CC(=Cc2ccc(Cl)cc2)C(=O)C(=Cc2ccc(Cl)cc2)C1.Cl | CI | 0 |
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