smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)CC1O.[NaH] | CI | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | CI | 0 |
CCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | CI | 0 |
CCCCCCCCP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | CI | 0 |
CCCCCCCCCCCCCCCCP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=N.Cl | CI | 0 |
CC1(CO)CCC(n2ccc(=N)[nH]c2=O)O1 | CM | 1 |
O=C(OCCNCCCl)c1ccc2c(c1)OCO2 | CI | 0 |
C=CCc1cc2c(cc1COCOCCOCCOCCCC)OCO2 | CI | 0 |
N#CCC(=O)NN=Cc1ccc2c(c1)OCO2 | CI | 0 |
C=C(CN(C)C)C(=O)c1ccc2c(c1)OCO2 | CI | 0 |
CCN(CC)C(=O)c1cccc2c1OCO2 | CI | 0 |
COC(OC)c1cc2c(cc1C=O)OCO2 | CI | 0 |
COC=Cc1cc2c(cc1C(OC)OC)OCO2 | CI | 0 |
CC[Si](CC)(CC)OC(C#N)c1ccc2c(c1)OCO2 | CI | 0 |
COC=Cc1ccc2c(c1)OCO2 | CI | 0 |
COC=C(Br)c1ccc2c(c1)OCO2 | CI | 0 |
CC(C(=O)O)C(=Cc1ccc2c(c1)OCO2)C(=O)O | CI | 0 |
CC(=NNC(N)=S)c1ccc2c(c1)OCO2 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc2c(c1)OCO2 | CI | 0 |
ON=Cc1cc2c(cc1Br)OCO2 | CI | 0 |
O=Cc1ccc2c(c1I)OCO2 | CI | 0 |
ONN=Cc1cc2c(cc1Br)OCO2 | CI | 0 |
CC(=O)ON=Cc1cc2c(cc1Br)OCO2 | CI | 0 |
N#CC(C#N)=Cc1ccc2c(c1)OC(Cl)O2 | CI | 0 |
CC(=O)SC(C[N+](=O)[O-])c1ccc2c(c1)OCO2 | CI | 0 |
CC(C)=NOC(=O)Nc1cccc2c1OCO2 | CI | 0 |
I.N=C(N)NCc1ccc2c(c1)OCO2 | CI | 0 |
CN(C)C=NCc1ccc2c(c1)OCO2 | CM | 1 |
CC1(C)Oc2ccc(NC(=O)CCC(N)C(=O)O)cc2O1 | CI | 0 |
O=CCOCc1cc2c(cc1Br)OCO2 | CI | 0 |
O=[N+]([O-])C=CCOCc1cc2c(cc1Br)OCO2 | CI | 0 |
COCc1cc2c(cc1C=C[N+](=O)[O-])OCO2 | CI | 0 |
C[n+]1ccccc1C=NO | CI | 0 |
C=Cc1cc[n+](CCCCCCCCCCCC)cc1 | CI | 0 |
CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1 | CI | 0 |
Cc1cc(N)cc(C)[n+]1[O-] | CI | 0 |
Cc1ccc[n+]([NH-])c1N | CI | 0 |
O=[N+]([O-])c1cc[n+]([O-])cc1 | CI | 0 |
Cc1cc[n+](CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 | CI | 0 |
O=C(CCC[n+]1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
C=Cc1cc[n+]([Cu-2](Cl)Cl)cc1 | CI | 0 |
CCOC(=O)C(Cc1cc[n+]([O-])cc1)=NO | CI | 0 |
Cc1cc(C#N)c[n+](C)c1.[I-] | CI | 0 |
Cc1cc(C)[n+]([O-])c(C)c1 | CI | 0 |
CCOc1cc[n+]([C-](C#N)C#N)cc1 | CI | 0 |
N#C[C-](C#N)[n+]1ccc(Cl)cc1 | CI | 0 |
CCCCCCCCCCOC(=O)c1cc[n+](C)cc1.[I-] | CI | 0 |
CN(C)C(=O)Oc1ccc(C=NO)[n+](C)c1.[I-] | CI | 0 |
CCCCCCCCCCCCCCCCOCC(CP(=O)([O-])OCC[n+]1ccccc1)OC | CI | 0 |
C=Cc1ccc(C)[n+](C[Si](C)(C)O[Si](C)(C)C)c1.[I-] | CI | 0 |
CCCCCCCCCCCCCCCCOCC(COP(O)(=[OH+])OCC[n+]1ccc(N(C)C)cc1)OCC | CI | 0 |
C[n+]1cccc(O)c1.[I-] | CI | 0 |
CCN(CC)C(=S)NN=C(C)c1cccc[n+]1[O-] | CI | 0 |
O=C(O)CCCC[n+]1ccccc1.[Br-] | CI | 0 |
O=C(O)CCCCC[n+]1ccccc1.[Br-] | CI | 0 |
O=C(O)CC[n+]1ccccc1.[Br-] | CI | 0 |
O=C(O)C[n+]1ccccc1.[Br-] | CI | 0 |
O=C(O)CCCCCCC[n+]1ccccc1.[Br-] | CI | 0 |
CC(=O)N(C(C)=O)n1c(Cc2ccc(Cl)cc2)nn(C(C)=O)c1=O | CI | 0 |
CC(=O)Nn1c(Cc2ccc(Cl)cc2)nn(C)c1=O | CI | 0 |
Nn1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
CC(=O)N(C(C)=O)n1c(Cc2ccc(C)cc2)nn(C(C)=O)c1=O | CI | 0 |
Nn1c(Cc2ccc([N+](=O)[O-])cc2)n[nH]c1=O | CI | 0 |
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1O | CI | 0 |
Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)[nH]1 | CI | 0 |
O=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 | CI | 0 |
Cn1nc(Cc2ccc(Cl)cc2)n(N)c1=O | CI | 0 |
CCOC(=O)CCC(C)=Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1O | CI | 0 |
O=C(O)C=CC(=O)Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
O=C(O)CCCC(=O)Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
CC(=CC(=O)Nn1c(Cc2ccccc2)n[nH]c1=O)C(=O)O | CI | 0 |
Cc1ccc(Cc2nn(C)c(=O)n2N)cc1 | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1CCO | CI | 0 |
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1CCO | CI | 0 |
O=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)n1CCO | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1CCCl | CI | 0 |
CC(=O)OCCn1c(Cc2ccc(C)cc2)nn(C(C)=O)c1=O | CI | 0 |
CC(=O)OCCn1c(Cc2ccc(Cl)cc2)nn(C(C)=O)c1=O | CI | 0 |
CC(=O)OCCn1c(Cc2ccc([N+](=O)[O-])cc2)nn(C(C)=O)c1=O | CI | 0 |
CC(=O)N(C(C)=O)n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
Cc1ccc(Cc2n[nH]c(=O)[nH]2)cc1 | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccccc1O | CI | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1 | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccc(O)cc1 | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1cccc(O)c1 | CI | 0 |
COc1cc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O | CI | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1OC | CI | 0 |
COc1cc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)cc(OC)c1OC | CI | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1O | CI | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(O)c1 | CI | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(O)cc1 | CI | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccc(Cl)cc3)N=C2C)cc1OC | CI | 0 |
COc1cc(C=C2C(=O)N(C(=O)c3ccc(Cl)cc3)N=C2C)cc(OC)c1OC | CI | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)cc1 | CI | 0 |
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