smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCCCCOB(OCCCCC)OCCCCC | CI | 0 |
CC(C)(Br)C(=O)C(Br)Br | CI | 0 |
CCOC(=S)SCCSC | CI | 0 |
CCOCC(C)(CO)CC(C)CO | CI | 0 |
CCCCCOC(=S)S | CI | 0 |
CCC(C)(C(=O)O)C(=O)O | CI | 0 |
CC(C)C(C(=O)O)C(=O)O | CI | 0 |
CCN(CC)C(C)(O)CN | CI | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO | CI | 0 |
CC(C)OC(=S)SSC(=S)OC(C)C | CI | 0 |
CN(C)C(=S)SSC(=S)N(C)C | CI | 0 |
O=S(=O)(O)CCO | CI | 0 |
CCC(CC)(C(=O)O)C(=O)O | CI | 0 |
N#CNC(=N)N | CI | 0 |
CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC | CI | 0 |
C=C(C)CS(=O)(=O)O | CI | 0 |
CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC | CI | 0 |
O=S(=O)(O)CO | CI | 0 |
CCSC(SCC)C(O)C(O)C(O)C(O)C(O)C(O)CO | CI | 0 |
O=C(O)C(O)C(O)C(O)C(O)C(O)C(O)CO | CI | 0 |
O=S(=O)(O)CCCCBr | CI | 0 |
O=S(=O)(O)CC(S(=O)(=O)O)S(=O)(=O)O | CI | 0 |
CCOC(=O)C(CCCCS(=O)(=O)O)C(=O)OCC | CI | 0 |
CCCCCCCCS(=O)(=O)O | CI | 0 |
CCOCCCCS(=O)(=O)O | CI | 0 |
CCOC(C)CCCS(=O)(=O)O | CI | 0 |
O=S(=O)(O)CCCCCO | CI | 0 |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | CI | 0 |
CNC=O | CI | 0 |
O=[As]O | CI | 0 |
CC(C)(CO)C(O)C(=O)NCCS(=O)(=O)O | CI | 0 |
NNC(=O)C(CC(C(=O)NN)C(=O)NN)C(=O)NN | CI | 0 |
CCCCS(=O)(=O)O | CI | 0 |
O=C(O)C=CC(=O)NNC(=O)C=CC(=O)O | CI | 0 |
O=C(O)CCC(=O)NNC(=O)CCC(=O)O | CI | 0 |
CCC(CS(=O)(=O)O)[N+](=O)[O-] | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | CI | 0 |
CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC | CI | 0 |
C[Si](C)(CCC(=O)O)O[Si](C)(C)CCC(=O)O | CI | 0 |
O=S(=O)(O)C(Br)(Br)Br | CI | 0 |
OCC(S)CS | CI | 0 |
O=C(O)C(O)(O)C(O)(O)C(=O)O | CI | 0 |
CCCCC(CC)COS(=O)(=O)O | CI | 0 |
CN(C)C(=S)SC(=S)N(C)C | CI | 0 |
CC(C)S(=O)(=O)O | CI | 0 |
CCN(CC)C(=S)S | CI | 0 |
CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O | CI | 0 |
CCO[Si](C)(OCC)OCC | CI | 0 |
CCCCOC(=S)SSC(=S)OCCCC | CI | 0 |
CC[Sn](Cl)(CC)CC | CI | 0 |
CCCC(C)SP(=S)(SC(C)CCC)SC(C)CCC | CI | 0 |
CCCCCCCCCCCCCCCCCCN(C)C | CI | 0 |
CCCCCCOP(OCCCCCC)OCCCCCC | CI | 0 |
CCCCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O | CI | 0 |
CC(CCC(C)C(=O)O)C(=O)O | CI | 0 |
CCCCC(CC)CO[Si](OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC | CI | 0 |
NC(CO)(CO)CO | CI | 0 |
CCCSP(SCCC)SCCC | CI | 0 |
CCCCOP(=S)(OCCCC)OCCCC | CI | 0 |
COP(=O)(OC)OC=C(Cl)Cl | CI | 0 |
CCCCCCC(=O)C(O)C(O)C(=O)CCCCCCCC(=O)O | CI | 0 |
N=C(N)N.O=S(=O)(O)O | CI | 0 |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O | CI | 0 |
OCCCN(CCO)CCN(CCCO)CCCO | CI | 0 |
CC(C)(O)S(=O)(=O)O | CI | 0 |
CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O | CI | 0 |
CCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O | CI | 0 |
N=C(N)NN.O=C(O)O | CI | 0 |
N=C(N)NCCCC(N)C(=O)O | CI | 0 |
CN(C)P(=O)(N(C)C)N(C)C | CI | 0 |
O=C(O)C=CCCCCCCCCC(=O)O | CI | 0 |
CC(=O)C(C)(CCC(=O)O)CCC(=O)O | CI | 0 |
N#CNC(=N)NC#N | CI | 0 |
N#CN(CS(=O)(=O)O)C(=N)N | CI | 0 |
O=S(=O)(O)C(C(I)I)S(=O)(=O)O | CI | 0 |
O=S(=O)(O)CS(=O)(=O)O | CI | 0 |
CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C | CI | 0 |
C=CS(=O)(=O)O | CI | 0 |
CCN(CC)CCCOP(=O)(OCCCN(CC)CC)OCCCN(CC)CC | CI | 0 |
O=C(O)CCCCCCCCCCCC(=O)O | CI | 0 |
CC(=O)OCC[N+](C)(C)C.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O | CI | 0 |
CCC(N)CS(=O)(=O)O | CI | 0 |
CNCCS(=O)(=O)O | CI | 0 |
CSSC(SC)SC | CI | 0 |
CC(=O)C(CCC(=O)O)(CCC(=O)O)C(C)C | CI | 0 |
NC(CCSSCCC(N)C(=O)O)C(=O)O | CI | 0 |
CCCCCCCCCCCC(C(=O)O)C(=O)O | CI | 0 |
CCCCC(CC)C(=O)OC(C)CN(CC(C)OC(=O)C(CC)CCCC)C(=O)C(C)OC(=O)C(CC)CCCC | CI | 0 |
CCCCC(C#N)C(=O)NC(N)=O | CI | 0 |
[Li]F | CI | 0 |
NC(CSSCC(N)C(=O)O)C(=O)O | CI | 0 |
CCCCOC(=O)CC(C(=O)OCCCC)C(C(=O)OCCCC)P(=O)(OCCCC)OCCCC | CI | 0 |
CC(C)COC(=O)CS(=O)(=O)O | CI | 0 |
CCCCC(CC)CCC(CCC(CC)CCCC)S(=O)(=O)O | CI | 0 |
O=C(O)CCSC(=S)NCCNC(=S)SCCC(=O)O | CI | 0 |
NC(=O)NCOC(=S)SSSC(=S)OCNC(N)=O | CI | 0 |
N=C(NC(O)C(Cl)(Cl)Cl)SCNC(=O)NCSC(=N)NC(O)C(Cl)(Cl)Cl | CI | 0 |
OCCNC(=S)SSC(=S)NCCO | CI | 0 |
CNC(=S)SSC(=S)NCCNC(=S)SSC(=S)NC | CI | 0 |
COC(=S)SSC(=S)NCCNC(=S)SSC(=S)OC | CI | 0 |
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