smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CNc1cc(C)ccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CA | 1 |
CNc1cc(Cl)ccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CA | 1 |
CCNc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CM | 1 |
CNc1ccccc1S(=O)(=O)c1ccccc1Cl | CM | 1 |
CNc1ccccc1S(=O)(=O)c1ccccc1Br | CI | 0 |
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 | CI | 0 |
O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1 | CI | 0 |
NNC(=O)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC(=O)NN)cc2)cc1 | CI | 0 |
CNc1ccccc1S(=O)(=O)c1ccccc1C(F)(F)F | CI | 0 |
CNc1ccc(C)cc1S(=O)(=O)c1ccc(OC)cc1 | CI | 0 |
CNc1ccccc1S(=O)(=O)c1cc(Cl)ccc1OC | CM | 1 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccc(OC)cc1 | CI | 0 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccccc1Br | CI | 0 |
CC(=O)c1cc(S(=O)(=O)c2ccc(O)c(C(C)=O)c2)ccc1O | CI | 0 |
CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1 | CI | 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)ccc1O | CI | 0 |
O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O | CI | 0 |
Cn1c(N)c(N)c(=O)[nH]c1=O | CI | 0 |
Cn1c(N)c(Br)c(=O)n(C)c1=O | CI | 0 |
CCOC(=O)C(=O)NNc1cc(=O)n(C)c(=O)n1C | CI | 0 |
COS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O | CI | 0 |
C=CCn1c(N)c(N=O)c(=O)n(C)c1=O | CI | 0 |
Cn1c(=O)[nH]c(O)c(N=O)c1=O | CI | 0 |
[N-]=[N+]=NCCOCn1ccc(=O)[nH]c1=O | CI | 0 |
CCCCCCCCSC(=O)n1cc(F)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)c1cc(=O)n(C)c(=O)n1C | CI | 0 |
Cc1c(C(=O)O)n(C)c(=O)n(C)c1=O | CI | 0 |
COC(=O)c1c(C)c(=O)n(C)c(=O)n1C | CI | 0 |
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)C(O)C(O)C(O)C(O)CO | CI | 0 |
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCCNC(=O)C(O)C(O)C(O)C(O)CO | CI | 0 |
Nc1c(Br)c(=O)[nH]c(=O)n1COCCO | CI | 0 |
[N-]=[N+]=Nc1c(Br)c(=O)[nH]c(=O)n1COCCO | CI | 0 |
CC(=O)n1cc(CC(C)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CC(CO)CCO)c(=O)[nH]c1=O | CI | 0 |
CC(=O)N(C(C)=O)c1c(N)n(C)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)C=CCC(C)n1cc(C)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)C=Cn1cc(C)c(=O)[nH]c1=O | CI | 0 |
CCOP(=O)(CCn1cc(C)c(=O)[nH]c1=O)OCC | CI | 0 |
C=CCOC(C)n1c(C)c(Br)c(=O)[nH]c1=O | CI | 0 |
C=CCOC(C)n1c(C)cc(=O)n(C(C)OCC=C)c1=O | CI | 0 |
CCN(CC)C(=O)C(C)n1cc(C)c(=O)[nH]c1=O | CI | 0 |
CCN(CC)C(=O)CCn1ccc(=O)[nH]c1=O | CI | 0 |
CCN(CC)C(=O)CCn1cc(F)c(=O)[nH]c1=O | CI | 0 |
C=CCOCn1ccc(=O)[nH]c1=O | CI | 0 |
C=CCOCn1cc(F)c(=O)[nH]c1=O | CI | 0 |
C=CCOCn1cc(C)c(=O)[nH]c1=O | CI | 0 |
C#CCOCn1ccc(=O)[nH]c1=O | CI | 0 |
C#CCOCn1cc(C)c(=O)[nH]c1=O | CI | 0 |
C=CCOC(=O)Cn1ccc(=O)[nH]c1=O | CI | 0 |
C=CCOC(=O)Cn1cc(C)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C(CO)OC(CO)CP(=O)(O)O)c(=O)[nH]c1=O.[NaH] | CI | 0 |
N.O=c1ccn(C(CO)OC(CO)CCP(=O)(O)O)c(=O)[nH]1 | CI | 0 |
Cc1cn(CC(=O)NCCO)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CC(=O)NCCCO)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CC(=O)NCCCCO)c(=O)[nH]c1=O | CI | 0 |
O=c1ccn(CC=NOCCP(=O)(O)O)c(=O)[nH]1.[NaH] | CI | 0 |
COc1c(Br)c(=O)n(C)c(=O)n1C | CI | 0 |
Cn1c(=O)c(Br)c(C=O)n(CCO[N+](=O)[O-])c1=O | CI | 0 |
CC(C)=CCCC(C)CCN(O)CC(CO)OC(CO)n1cc(C)c(=O)[nH]c1=O | CI | 0 |
Cn1c(N)c(N=O)c(=O)n(C)c1=O | CI | 0 |
CCn1c(N)c(N=O)c(=O)[nH]c1=O | CI | 0 |
CCn1c(N)c(N=O)c(=O)n(C)c1=O | CI | 0 |
CCn1c(N)c(N=O)c(=O)n(CC)c1=O | CI | 0 |
CCn1c(=O)c(N=O)c(N)n(CCO)c1=O | CI | 0 |
C=CCn1c(N)c(N=O)c(=O)n(CC)c1=O | CI | 0 |
CC(C)Cn1c(N)c(N=O)c(=O)n(C)c1=O | CI | 0 |
CCn1c(=O)c(N=O)c(N)n(CC(C)O)c1=O | CI | 0 |
CCn1c(=O)c(N=O)c(N)n(CCCO)c1=O | CI | 0 |
C=C(C)Cn1c(N)c(N=O)c(=O)n(CC)c1=O | CI | 0 |
CCn1c(=O)c(N=O)c(N)n(CC(C)C)c1=O | CI | 0 |
CCCCn1c(=O)c(N=O)c(N)n(CC)c1=O | CI | 0 |
CCn1c(=O)c(N=O)c(N)n(CCCOC)c1=O | CI | 0 |
CCCCn1c(N)c(N=O)c(=O)n(CCCC)c1=O | CI | 0 |
Cn1c(N=[N+]=[N-])cc(=O)n(C)c1=O | CI | 0 |
Cn1c(N=[N+]=[N-])c([N+](=O)[O-])c(=O)n(C)c1=O | CI | 0 |
CCCCCCOC(=O)c1[nH]c(=O)n(CCCCCC)c(=O)c1N | CI | 0 |
CC(C)(C)[Si](C)(C)OCCOCn1cc(F)c(=O)[nH]c1=O | CI | 0 |
Cn1c(N)c(C=NNC(=O)CC#N)c(=O)n(C)c1=O | CI | 0 |
Cc1cn(C(C)OCCN(O)C(N)=O)c(=O)[nH]c1=O | CI | 0 |
N=C(N)NCCC(NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O | CI | 0 |
Cc1cn(COCCOP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
CCSc1cc(=O)n(C)c(=O)n1C | CI | 0 |
CN(C)C=Nc1cc(=O)n(C)c(=O)n1C | CI | 0 |
CN(C)N=Cc1cn(C)c(=O)n(C)c1=O | CI | 0 |
Cc1cn(C(CCO)CCO)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CCOCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CCCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CCCCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CCCCCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
NC(=O)NCCCC(NC(=O)OCCCCn1ccc(=O)[nH]c1=O)C(=O)O | CI | 0 |
NC(=O)NCCCC(NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O | CI | 0 |
NC(=O)NCCCC(NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O | CI | 0 |
Cc1cn(CCOCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CCCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CCCCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(CCCCCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C(C)OCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C(C)OCCO)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(COCC(O)C[N+](=O)[O-])c(=O)[nH]c1=O | CI | 0 |
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