smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)cc1OC | CM | 1 |
Cc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)cc1 | CI | 0 |
CCOC(=O)Cc1csc2[n+]1C(=O)C(=Cc1cccc(Cl)c1Cl)S2.[Cl-] | CI | 0 |
CCOC(=O)Cc1csc2[n+]1C(=O)C(=Cc1cccc(OC)c1O)S2.[Cl-] | CI | 0 |
CC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1ccccc1Cl)S2 | CM | 1 |
CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1ccccc1Cl)S2.[ClH2+] | CI | 0 |
CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)S2.[Cl-] | CI | 0 |
Cc1csc2[n+]1C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)S2.[Cl-] | CI | 0 |
CCOC(=O)Cc1csc2[n+]1C(=O)C(=Cc1ccc(OC)c(OC)c1)S2.[Cl-] | CI | 0 |
CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)S2.[Cl-] | CI | 0 |
COc1cccc(C=C2Sc3sc(C(C)=O)c(C)[n+]3C2=O)c1O.[Cl-] | CM | 1 |
O=C(CNc1ccccc1Cl)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C(CNc1cccc(Cl)c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C(CNc1ccc(Cl)cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C(CNc1ccccc1[N+](=O)[O-])Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C(CNc1cccc([N+](=O)[O-])c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C(CNc1ccc([N+](=O)[O-])cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
COc1cccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 | CI | 0 |
COc1ccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
O=C(CNc1ccc(Cl)cc1Cl)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccccc2O)n1 | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc(O)cc2)n1 | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc(O)c2)n1 | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc([N+](=O)[O-])cc2)n1 | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc([N+](=O)[O-])c2)n1 | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc(Cl)cc2)n1 | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc(Cl)c2)n1 | CI | 0 |
COc1ccc(C2C(=O)C(Cl)N2Nc2nc(C)cc(O)n2)cc1OC | CI | 0 |
COc1cc(C2C(=O)C(Cl)N2Nc2nc(C)cc(O)n2)cc(OC)c1OC | CI | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccccc1O | CI | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccc(O)cc1 | CI | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1cccc(O)c1 | CI | 0 |
COc1cc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)ccc1O | CI | 0 |
COc1ccc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)cc1OC | CI | 0 |
COc1cc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)cc(OC)c1OC | CI | 0 |
COc1ccccc1C=C1C(=O)N(C(=O)Cc2ccccc2)N=C1C | CI | 0 |
COc1cccc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)c1 | CI | 0 |
O=Cc1c(O)ccc2ccc(O)c(-c3c(O)ccc4ccc(O)cc34)c12 | CI | 0 |
c1ccc2c(-c3cccc4ccccc34)cccc2c1 | CI | 0 |
COc1ccc2ccccc2c1-c1cccc2ccccc12 | CI | 0 |
COc1cc(-c2cc(OC)c(OC)c3ccc(Br)cc23)c2cc(Br)ccc2c1OC | CI | 0 |
COc1cc(C)cc2c(-c3ccc(O)c4c(OC)cc(C)cc34)ccc(O)c12 | CI | 0 |
O=S(=O)(Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12)C(F)(F)F | CI | 0 |
COc1c(Br)cc2ccccc2c1-c1c(OC)c(Br)cc2ccccc12 | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccc2c(-c3c(OCC)ccc4cc(C=C(C#N)C(=O)OCC)ccc34)c(OCC)ccc2c1 | CI | 0 |
CS(=O)(=O)Nc1ccc2ccccc2c1-c1c(NS(C)(=O)=O)ccc2ccccc12 | CI | 0 |
COc1ccc(C2C(C)C3C(=O)C=CC(=O)C32)cc1OC | CI | 0 |
COC1=CC(=O)C2C(C)C(c3ccc(OC)c(OC)c3)C2C1=O | CI | 0 |
COC1=CC(=O)C2C(C)C(c3ccc(Cl)cc3)C2C1=O | CI | 0 |
COC1=CC(=O)C2C(C)C(c3ccccc3)C2C1=O | CI | 0 |
COC1=C(C)C(=O)C2C(C)C(c3ccc(OC)c(OC)c3)C2C1=O | CI | 0 |
COC1=CC(=O)C2C(C)C(c3ccccc3)C2(C)C1=O | CI | 0 |
COC1=CC(=O)C2(C)C(C)C(c3ccccc3)C2C1=O | CI | 0 |
COC1=CC(=O)C2(C)C(C1=O)C(C)C2c1ccccc1 | CI | 0 |
COC1=CC(=O)C2(C)C(C1=O)C(C)C2c1ccc(OC)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)cc(Br)c32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1COC(n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1COC(n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1COC(n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=c1c2cc(Br)ccc2n(C2OC(CO)C(O)C(O)C2O)c(=S)n1-c1ccccc1 | CI | 0 |
Cn1ccnc1CCc1ccc(Cl)cc1Cl | CI | 0 |
Brc1ccccc1CCc1ncc[nH]1 | CI | 0 |
Brc1ccc(CCc2ncc[nH]2)cc1 | CI | 0 |
COc1ccc(CCc2ncc[nH]2)cc1 | CI | 0 |
COc1ccc(CCc2ncc[nH]2)cc1OC | CI | 0 |
Cl.Cn1ccnc1CCc1ccc(Cl)c(Cl)c1 | CI | 0 |
Cl.Cn1ccnc1CCc1c(Cl)cccc1Cl | CI | 0 |
Cn1ccnc1CCc1ccc(F)cc1F | CI | 0 |
COc1ccc(CCc2nccn2C)cc1OC | CI | 0 |
CCN(CC)CC(=O)NC1c2ccccc2Oc2ccccc21 | CI | 0 |
CCN(CC)CCC(=O)NC1c2ccccc2Oc2ccccc21 | CI | 0 |
Cc1cccc2c1Oc1ccccc1C2NC(=O)CN(C)C | CI | 0 |
CCN(CC)CC(=O)NC1c2ccccc2Oc2c(C)cccc21 | CI | 0 |
CCN(CC)CCC(=O)NC1c2ccccc2Oc2c(C)cccc21 | CI | 0 |
Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CN(C)C | CI | 0 |
CCN(CC)CC(=O)NC1c2ccc(Cl)cc2Oc2c(C)cccc21 | CI | 0 |
Cc1cccc2c1Oc1ccccc1C2NC(=O)CCN(C)C | CI | 0 |
CCN(CC)CCC(=O)NC1c2ccc(Cl)cc2Oc2c(C)cccc21 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2ccccc2)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2cc(F)c(F)cc2F)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2cc(F)c(F)cc2F)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | CI | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2c(CC)cccc2CC)C1c1ccc2c(c1)OCO2 | CI | 0 |
CCc1cccc(C)c1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2c(C)cccc2CC)C1c1ccc2c(c1)OCO2 | CI | 0 |
CCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1ccc2c(c1)OCO2 | CI | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2CC)C1c1ccc2c(c1)OCO2 | CI | 0 |
CC1=C(C(=O)Nc2c(C)cccc2C)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2c(C)cccc2C)=C(C)N1 | CI | 0 |
CCc1cccc(CC)c1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2c(CC)cccc2CC)C1c1ccc2c(c1)OCO2 | CI | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccccc1 | CI | 0 |
Cc1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
COc1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(Cl)cc1 | CI | 0 |
CC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(C(=O)O)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
N=CNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
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