smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)C(=Cc1ccco1)C(=O)OCC | CI | 0 |
CCOC(=O)C(=Cc1ccco1)C(C)=O | CI | 0 |
CC(=O)C=Cc1ccco1 | CI | 0 |
CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])o1 | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1 | CI | 0 |
COP(=O)(OC)C(C#N)=Cc1ccoc1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=CC=Cc1ccco1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(C)o1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C)o1)P(=O)(OCC)OCC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(CO)o1 | CI | 0 |
CCOCc1ccc(C=C(C#N)P(=O)(OCC)OCC)o1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccoc1 | CI | 0 |
COP(=O)(OC)C(C#N)=Cc1ccco1 | CI | 0 |
CCOC(=O)C(=Cc1ccoc1)P(=O)(OCC)OCC | CI | 0 |
CCCCOP(=O)(OCCCC)C(C#N)=Cc1ccco1 | CI | 0 |
OC(CC(O)(C(F)(F)F)C(F)(F)F)C(O)c1ccco1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(CO)o1)P(=O)(OCC)OCC | CI | 0 |
COC(=O)C(=Cc1ccco1)P(=O)(OC)OC | CI | 0 |
COC(=O)C(=C(C)c1ccco1)P(=O)(OC)OC | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C#N)=Cc1ccco1 | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccc(CO)o1 | CI | 0 |
CCCCOP(=O)(OCCCC)C(C#N)=Cc1ccc(C)o1 | CI | 0 |
COC(=O)C(C#N)=Cc1ccco1 | CI | 0 |
N#CC(=Cc1ccco1)C(N)=O | CI | 0 |
CC(=O)O.CC(NO)C(=NO)c1ccco1 | CI | 0 |
NC(=S)NNC(=S)NC(=O)c1ccco1 | CI | 0 |
N#CC(=CC=Cc1ccco1)C(N)=O | CI | 0 |
CCOP(=O)(OCC)C(C#N)Cc1ccco1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=C(C)c1ccco1 | CI | 0 |
CC(C)(NO)C(=NO)c1ccco1 | CI | 0 |
Cc1ccc(C=C(C(=O)O)C(=O)O)o1 | CM | 1 |
C=C(C(N)=O)c1ccc([N+](=O)[O-])o1 | CI | 0 |
CCCCOC(=O)C(O)Cc1ccoc1 | CI | 0 |
COP(=O)(Cc1ccc(C=CC#N)o1)OC | CI | 0 |
COC(N)=C(C#N)N=Cc1ccco1 | CI | 0 |
Cc1oc(N)c(C#N)c1C | CI | 0 |
NP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCBr)CCBr | CI | 0 |
C=C(CC(=O)Nc1ccc(C(=O)OC)o1)C(=O)OC | CI | 0 |
COc1cc(Nc2nc3cc(C(F)(F)F)ccc3nc2C)cc(OC)c1OC.Cl | CI | 0 |
Cc1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(Cl)c(Cl)c1.Cl | CI | 0 |
COc1cc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc(OC)c1OC | CI | 0 |
COc1cc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc(OC)c1OC | CI | 0 |
NC(=O)c1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl | CI | 0 |
COc1cc(Nc2cnc3ccc(N)cc3n2)cc(OC)c1OC | CI | 0 |
COc1cc(Nc2cnc3cc(N)ccc3n2)cc(OC)c1OC | CI | 0 |
Nc1ccc2nc(Nc3ccc(F)cc3)cnc2c1 | CI | 0 |
Nc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)cnc2c1 | CI | 0 |
Nc1ccc2ncc(Nc3ccc(F)cc3)nc2c1 | CI | 0 |
COc1ccc(Nc2cnc3cc(N)ccc3n2)cc1OC | CI | 0 |
N#Cc1ccc(Nc2cnc3cc(N)ccc3n2)cc1 | CI | 0 |
Nc1ccc2ncc(Nc3ccc(Cl)c(Cl)c3)nc2c1 | CI | 0 |
N#Cc1ccc(Nc2cnc3ccc(N)cc3n2)cc1 | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Nc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Nc1ccc(OC)c(OC)c1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC | CM | 1 |
CCOC(=O)c1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1 | CM | 1 |
CCOC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1 | CI | 0 |
O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1)C(=O)O | CI | 0 |
O=C(O)c1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1 | CI | 0 |
COc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1OC | CI | 0 |
COc1cc(Nc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC | CI | 0 |
O=C(O)c1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(OC)c(OC)c1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(OC)c(OC)c1 | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CCOC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)OCC)cc1 | CI | 0 |
CCOC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(OC)cc1 | CI | 0 |
O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1)C(=O)O | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(F)cc1 | CI | 0 |
COc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1 | CI | 0 |
O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(F)cc1 | CI | 0 |
O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1 | CI | 0 |
COc1cc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc(OC)c1OC | CI | 0 |
CCOC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1 | CI | 0 |
O=C(O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)OCC | CI | 0 |
O=C(O)CCC(NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)O | CI | 0 |
COc1cc(Nc2cnc3cc(F)c(F)cc3n2)cc(OC)c1OC | CI | 0 |
COc1cc(Nc2cnc3cc(F)c(F)cc3n2)cc(OC)c1 | CI | 0 |
CCOC(=O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1 | CI | 0 |
O=C(O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1 | CI | 0 |
CCOC(=O)Cc1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1 | CM | 1 |
O=C(O)Cc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1 | CI | 0 |
Oc1ccc(S)cc1CNc1ccccc1 | CI | 0 |
CCOC(=O)CC(=O)N(c1ccc(OC)cc1)C(C(=O)OC)c1ccccc1 | CI | 0 |
COC(=O)C(Nc1ccc(OC)cc1)c1ccccc1 | CI | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NCc2ccccc2)cc1 | CI | 0 |
COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1 | CI | 0 |
COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl | CI | 0 |
COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC | CI | 0 |
COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC.Cl | CI | 0 |
CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1 | CI | 0 |
CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl | CI | 0 |
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