smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)Cc1cc(C(=O)C=Cc2cccc(Cl)c2)cc(CN(C)C)c1O.Cl | CI | 0 |
CCOC(=O)COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=O)O)cc2)cc1 | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2c(F)cccc2Cl)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C=CC(=O)c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O.Cl | CI | 0 |
CN(C)Cc1cc(C=CC(=O)c2ccc(Br)cc2)cc(CN(C)C)c1O.Cl | CI | 0 |
O=C(C=Cc1ccccc1Br)c1ccccc1 | CI | 0 |
COc1ccc(C=CC(=O)c2cc(OC)cc(OC)c2)cc1 | CI | 0 |
O=c1ccc2cc(Cl)ccc2o1 | CI | 0 |
Cc1cc(=O)oc2cc(O)cc(O)c12 | CI | 0 |
Cc1ccc2oc(=O)ccc2c1 | CI | 0 |
O=c1ccc2ccccc2o1 | CI | 0 |
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | CI | 0 |
Cc1cc(=O)oc2cc(O)ccc12 | CI | 0 |
O=c1oc2ccc([N+](=O)[O-])cc2cc1Br | CI | 0 |
CC(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1cc(O)c2ccccc2o1 | CI | 0 |
Cc1ccc2ccc(=O)oc2c1 | CI | 0 |
O=c1ccc2ccc(O)cc2o1 | CI | 0 |
Cc1cc(=O)oc2ccccc12 | CI | 0 |
Cc1c(Cl)c(=O)oc2cc(O)ccc12 | CI | 0 |
O=c1ccc2cc(O)c(O)cc2o1 | CI | 0 |
CC(=O)c1cc2ccccc2oc1=O | CI | 0 |
COc1cc2oc(=O)ccc2cc1CC=C(C)C | CI | 0 |
NS(=O)(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
COc1cc2oc(=O)cc(C)c2cc1O | CI | 0 |
Cc1cc(=O)oc2c(O)c(O)ccc12 | CI | 0 |
Cc1cc(=O)oc2cc(N)ccc12 | CI | 0 |
O=c1ccc2cc([N+](=O)[O-])ccc2o1 | CI | 0 |
O=C(O)c1cc2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2cc1Cl | CI | 0 |
C=CCOc1ccc2c(C)cc(=O)oc2c1C | CI | 0 |
C=CCc1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O | CI | 0 |
CCOc1ccc2c(C)cc(=O)oc2c1 | CI | 0 |
CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | CI | 0 |
Cc1cc(=O)oc2c(C)c(O)ccc12 | CI | 0 |
Cc1c(O)c2ccccc2oc1=O | CI | 0 |
CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O | CI | 0 |
N=C(N)Nc1ccc2oc(=O)ccc2c1 | CI | 0 |
CC(=O)Nc1ccc2oc(=O)ccc2c1 | CI | 0 |
CC(=NNC(N)=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O | CI | 0 |
CCN(CC)CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O | CI | 0 |
O=C(O)c1cc2cc([N+](=O)[O-])ccc2oc1=O | CI | 0 |
O=C(CI)Nc1ccc2oc(=O)c(C(=O)O)cc2c1 | CI | 0 |
Nc1ccc2oc(=O)c(C(=O)O)cc2c1 | CI | 0 |
CC(C)=CCCC(C)=CCc1cc2ccc(=O)oc2cc1O | CI | 0 |
CNc1cc2oc(=O)cc(C)c2cc1C | CI | 0 |
CCNc1cc2oc(=O)cc(C)c2cc1C | CI | 0 |
O=c1oc2ccccc2cc1P(=O)(O)O | CI | 0 |
COc1cc(OC)c2ccc(=O)oc2c1 | CI | 0 |
COc1cc2c(C)cc(=O)oc2cc1O | CI | 0 |
CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1 | CI | 0 |
O=c1cc(O)c2c(O)cc(O)cc2o1 | CI | 0 |
O=C(O)c1c(O)c2cc(Cl)ccc2oc1=O | CI | 0 |
O=C(O)c1c(O)c2cc(Br)ccc2oc1=O | CI | 0 |
O=C(O)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O | CI | 0 |
O=c1cc(O)c2ccc(O)cc2o1 | CI | 0 |
COc1ccc2c(O)c(Cl)c(=O)oc2c1 | CI | 0 |
COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-] | CI | 0 |
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 | CI | 0 |
Cc1cc(=O)oc2cc(NCS(=O)(=O)O)ccc12 | CI | 0 |
CCNc1cc2oc(=O)cc(C(F)(F)F)c2cc1C | CI | 0 |
CC(=O)Nc1cc2cc(N)ccc2oc1=O | CI | 0 |
Nc1cc2cc([N+](=O)[O-])ccc2oc1=O | CI | 0 |
CC(=O)Nc1cc2cc(NC=C(C#N)C#N)ccc2oc1=O | CI | 0 |
CC(=O)Nc1cc2cc(N=CN(C)C)ccc2oc1=O | CI | 0 |
CC(=O)Nc1cc2cc(NC(=O)C(Cl)(Cl)Cl)ccc2oc1=O | CI | 0 |
CCC(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
CCCCCCC(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
CCCCCCCCCCCC(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
CCCCC(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
CCCCCCCC(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
Cc1cc(=O)oc2cc(O)c([N+](=O)[O-])cc12 | CI | 0 |
COc1cc2ccc(=O)oc2cc1O | CI | 0 |
Cc1cc(=O)oc2cc(N(C)C)ccc12 | CI | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-] | CI | 0 |
CCCCNc1cc2oc(=O)cc(C)c2cc1N | CI | 0 |
O=c1oc2ccccc2c(O)c1[N+](=O)[O-] | CI | 0 |
CCC(C)C(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c(O)c2c(C(O)CC)cc(=O)oc12 | CI | 0 |
Cl.Nc1ccc2oc(=O)ccc2c1 | CI | 0 |
CCCCOC(=O)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O | CI | 0 |
CCOC(=O)CCc1c(C)c2c(OC)cc(OC)cc2oc1=O | CI | 0 |
Cc1cccc2c(O)cc(=O)oc12 | CI | 0 |
Cc1c(C)c2ccc(OC(C)C(=O)O)cc2oc1=O | CI | 0 |
O=c1ccc2ccc(O)c(O)c2o1 | CI | 0 |
CN(C)c1cc2ccccc2oc1=O | CI | 0 |
COc1cc2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2cc1F | CI | 0 |
Cc1ccc2c(CC(=O)O)cc(=O)oc2c1 | CI | 0 |
Cc1ccc2oc(=O)cc(CC(=O)O)c2c1 | CI | 0 |
O=C(O)Cc1cc(=O)oc2cc(O)c(Cl)cc12 | CI | 0 |
O=C(O)Cc1cc(=O)oc2cc(O)ccc12 | CI | 0 |
CCCCN(CC)CC(C(C)=O)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CCc1c(N=[N+]=[N-])c2ccccc2oc1=O | CI | 0 |
[N-]=[N+]=Nc1cc(=O)oc2ccccc12 | CI | 0 |
CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O | CI | 0 |
CCOP(=O)(OCC)c1cc2cc(O)ccc2oc1=O | CI | 0 |
O=c1ccc2ccc(OP(=O)(O)O)cc2o1 | CI | 0 |
CC(=O)OC(Cc1c(O)c2c(C)cccc2oc1=O)C(C)(C)O | CI | 0 |
COc1ccc2oc(=O)c(CC=C(C)C)c(O)c2c1C | CI | 0 |
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