smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(O)CCCCCSCCCCCCSCCCCCC(=O)O | CI | 0 |
CC(SCCCCCCSC(C)C(=O)O)C(=O)O | CI | 0 |
O=C(O)CCSCCCCCCCCCCSCCC(=O)O | CI | 0 |
CC(SCCCCCCCCCCSC(C)C(=O)O)C(=O)O | CI | 0 |
O=C(O)CCSCCCCCCCCCCCCSCCC(=O)O | CI | 0 |
CC(SCCCCCCCCCCCCSC(C)C(=O)O)C(=O)O | CI | 0 |
CC(=O)OCC(OC(C)=O)C(Cl)CCl | CI | 0 |
CC(=O)N(O)C(C)=O | CI | 0 |
CC[Sn](CC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O.N=C(N)N | CI | 0 |
CCCC[Sn](CCCC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O.N=C(N)N | CI | 0 |
C[Sn](C)(SCCS(=O)(=O)O)SCCS(=O)(=O)O | CI | 0 |
CC[Sn](CC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O | CI | 0 |
CCCC[Sn](CCCC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O | CI | 0 |
NCCN(CCCl)CCCl | CI | 0 |
C=CC(=O)NC(=N)NC#N | CI | 0 |
C=C(C)C(=O)NC(=N)NC#N | CI | 0 |
CCCCCCCCOCCS(=O)(=O)O | CI | 0 |
CCCCCCCCCCCCCCOCCS(=O)(=O)O | CI | 0 |
O=P(O)(O)CCCNO | CI | 0 |
O=S(=O)(O)CC(O)CN(CCO)CCO | CI | 0 |
CC(C)(CO)NCC(O)CS(=O)(=O)O | CI | 0 |
O=C(O)CCCCCCCCCC(=O)O | CI | 0 |
O=C(O)CCCCCCCCCCC(=O)O | CI | 0 |
NC(CCSSCCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O | CI | 0 |
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O | CI | 0 |
NC(CSCCSCCSCC(N)C(=O)O)C(=O)O | CI | 0 |
CN(CCSCC(N)C(=O)O)CCSCC(N)C(=O)O | CI | 0 |
CC(N)S(=O)(=O)O | CI | 0 |
NCCC(=O)NCS(=O)(=O)O | CI | 0 |
CCCC(N)S(=O)(=O)O | CI | 0 |
CCOC(=S)SSC(=S)OCC | CI | 0 |
CCOC(=S)SSSC(=S)OCC | CI | 0 |
CC(C)OC(=S)SSSC(=S)OC(C)C | CI | 0 |
CCCCCOC(=S)SSSC(=S)OCCCCC | CI | 0 |
CSC(C)CS(=O)(=O)O | CI | 0 |
C=CCC(CC(CC=C)C(=O)O)C(=O)O | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(O)CO | CI | 0 |
CCCCCCCCCCCC(O)S(=O)(=O)O | CI | 0 |
CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O | CM | 1 |
CCCCC#CCC(C(=O)O)C(=O)O | CI | 0 |
CCCC#CCC(CC#CCCC)(C(=O)O)C(=O)O | CI | 0 |
O=NN(CCCl)C(=O)NCCCl | CI | 0 |
CCOC(=O)C(N)CSSCC(N)C(=O)OCC | CI | 0 |
C=C=C(CCCC)C(=O)O | CM | 1 |
NCCSS(=O)(=O)CCN | CI | 0 |
CCN(CC)CCSSCCN(CC)CC | CI | 0 |
OCC(O)C(Cl)CCl | CI | 0 |
CC(CO)N(O)N=O.[NaH] | CI | 0 |
CCCCS(=O)(=O)CCC(N)C(=O)O | CI | 0 |
CCCCS(=O)CCC(N)C(=O)O | CI | 0 |
COC(=O)C(=CNC(N)=O)C(=O)OC | CI | 0 |
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C | CI | 0 |
CC(C)CC[Ge](CCC(C)C)(CCC(C)C)CCC(C)C | CI | 0 |
O=S(O)CCCCSSCC(O)CO.[NaH] | CI | 0 |
COC=C(C#N)S(=O)(=O)C(C#N)=COC | CI | 0 |
CCC=CCC=CCC=CCCCCCCCC(=O)OCC | CI | 0 |
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)CO | CI | 0 |
O=C(O)CCSSCCCCS(=O)O.[NaH] | CI | 0 |
O=C(O)CCSSCCCS(=O)O.[NaH] | CI | 0 |
O=C(O)CCSSCCCCCS(=O)O.[NaH] | CI | 0 |
NC(CCC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)O | CI | 0 |
NC(CCC(=O)NCCCC(=O)O)C(=O)O | CI | 0 |
CSCCC(N)C(=O)NCCS(=O)(=O)O | CI | 0 |
NC(CO)C(=O)NCCS(=O)(=O)O | CI | 0 |
ClCCCSSCCCCl | CI | 0 |
O=S(=O)(CCCCl)SCCCCl | CI | 0 |
C=CCSC(C)=O | CI | 0 |
CONC(C)=O | CI | 0 |
O=S(=O)(O)CCCNC(CO)(CO)CO | CI | 0 |
O=S(=O)(O)CC(O)CNC(CO)(CO)CO | CI | 0 |
O=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)F.[NaH] | CI | 0 |
O=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)S(=O)(=O)O.[NaH] | CI | 0 |
Cl.NCCSSCCN | CM | 1 |
C=CCSSC=CCS(=O)CC=C | CI | 0 |
CCC(=NNC(=N)N)C(CC)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
CCCC(=NNC(=N)N)C(C)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
CCCC(=NNC(=N)N)C(CCC)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
COCC(C=NNC(=N)N)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
CCOCC(C=NNC(=N)N)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
CCCC(C=NNC(=N)N)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
CCC(=NNC(=N)N)C(C)=NNC(=N)N.O=S(=O)(O)O | CI | 0 |
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O | CI | 0 |
CCOC(=O)C(=NOC)C(O)C(F)(F)F | CI | 0 |
OC(CBr)C(O)C(O)C(O)CBr | CI | 0 |
CCOC(=O)CC(C)CCO | CI | 0 |
CC=C(CCO)[Si](C)(C)C | CI | 0 |
C=C(CCCCOCOCCOC)[Si](C)(C)C | CI | 0 |
C[Si](C)(C)C(I)=CCO | CI | 0 |
C=CCCCCOCOCCOC | CI | 0 |
CC=C(CC)C(C#N)O[Si](C)(C)C | CI | 0 |
CC=CC(C#N)O[Si](C)(C)C | CI | 0 |
CCOC=C(C#N)C(=O)OC | CI | 0 |
CNC(C)C#N | CI | 0 |
CC(=O)CNC(=O)OC(C)(C)C | CI | 0 |
N[Ru-4](N)(N)(N)(N)[I-].[I-] | CI | 0 |
CCCCCCCCCCCCCC(=O)CBr | CI | 0 |
NC(C(=O)O)C(O)C(=O)O | CI | 0 |
CCC(=O)C(C)C(=O)C(=O)NCCNC(=O)C(=O)C(C)C(=O)CC | CI | 0 |
NC(CC(=O)O)C(=O)O | CI | 0 |
NC(CCC(=O)O)C(=O)O | CI | 0 |
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