smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCCCCCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCCCCCC | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC | CI | 0 |
N#CNC(=N)NCO | CI | 0 |
CCOCNC(=N)NC#N | CI | 0 |
COCNC(=NC#N)NCOC | CI | 0 |
CCCCOCNC(=N)NC#N | CI | 0 |
CC(C)OCNC(=N)NC#N | CI | 0 |
N#CNC(=N)NCNC(=N)NC#N | CI | 0 |
COCNC(=N)NC#N | CI | 0 |
CN(C)C(=N)NC#N | CI | 0 |
CCCNC(=N)NC#N | CI | 0 |
CCCCNC(=NC#N)NCCCC | CI | 0 |
N#CNC(=N)NCCO | CI | 0 |
CC(C)NC(=N)NC#N | CI | 0 |
N#CN=C(NCCO)NCCO | CI | 0 |
CNC(=O)N(C)COC | CI | 0 |
CNC(=O)N(C)CN(C)C(=O)NC | CI | 0 |
CCNC(=O)N(CC)CN(CC)C(=O)NCC | CI | 0 |
CCOCNC(=O)N(COCC)COCC | CI | 0 |
NC(=O)NCNC(N)=O | CI | 0 |
CNC(=O)NCNC(=O)NC | CI | 0 |
COCC(OC)C(CC=C(C#N)C#N)OC | CI | 0 |
C[Si](C)(C)C#CC(CO)=C(C#C[Si](C)(C)C)CO | CI | 0 |
CON(C)C(=O)CCCO | CI | 0 |
COC(=O)C(C)(C)N=CN(C)C | CI | 0 |
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O | CI | 0 |
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C.C[Sn](Br)(Br)Br | CI | 0 |
CCOP(=O)(CCP(=O)(OCC)OCC)OCC.CC[Sn](Cl)(Cl)CC | CI | 0 |
CC#COP(=O)(OCC)OCC | CI | 0 |
CCCCC#COP(=O)(OCC)OCC | CI | 0 |
CC(C)=CCCC(C)=CCCC(C)=COP(=O)(O)OP(=O)(O)O.N | CI | 0 |
CCOC(=O)C(C[Si](C)(C)C)P(=O)(OCC)OCC | CI | 0 |
COC(=N)C(C)C.Cl | CI | 0 |
CCC(=S)N(C)O | CI | 0 |
CC(C)C(=S)N(C)O | CI | 0 |
CCC(=O)N(O)C(C)(C)C | CI | 0 |
CC(=O)CC(=O)ON(C)C(C)=O | CI | 0 |
CCOC(=O)CC(=O)ON(C)C(C)=O | CI | 0 |
CCC(SC)=[N+](C)[O-].I | CI | 0 |
CC(N)=[N+](C)[O-].Cl | CI | 0 |
CCOC(=O)COS(=O)(=O)C(F)(F)F | CI | 0 |
CCOP(=O)(OCC)OP(=O)(OCC)OCC | CI | 0 |
CCOC(OCC)(OCC)C(Br)CC | CI | 0 |
CC#CC(OCC)(OCC)OCC | CI | 0 |
C=CC(OCC)(OCC)OCC | CI | 0 |
CCCC(OCC)(OCC)OCC | CI | 0 |
CCCCOC(=O)CNC(=O)OCC=CC#CC#CC=CCOC(=O)NCC(=O)OCCCC | CI | 0 |
CCCCOC(=O)CNC(=O)OCCCCC#CC#CCCCCOC(=O)NCC(=O)OCCCC | CI | 0 |
O=P(O)(OCC(O)O)OCC(O)O | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Cl)P(=O)(OC(C)C)OC(C)C | CI | 0 |
COC(=O)CC(CC(=O)C(=O)OC)C(=O)OC | CI | 0 |
NC(=O)NN=CC(C=NNC(N)=O)[N+](=O)[O-] | CI | 0 |
C=C(Br)N(CC)CC | CI | 0 |
NCCCNCCS | CI | 0 |
NCCS | CI | 0 |
NC(CS)C(=O)O | CI | 0 |
CCCCCCCCOCC(O)COC | CI | 0 |
CCCCCCCCOCC(O)COC(C)C | CI | 0 |
CCCCCCCCOC(CO)CO | CI | 0 |
CCCCCCCCOCC(CO)OCCCCCCCC | CI | 0 |
CCCCCCCCOCC(O)COC(=O)CCCCCCC | CI | 0 |
CCCCCCCCOCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | CI | 0 |
CCCCCCCC(=O)OC(CBr)COC(=O)C(C)(C)C | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC | CI | 0 |
CCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCC | CI | 0 |
CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCC=CCCCCCCCC | CI | 0 |
CCCCCCCCC(=O)NCCCNCCCNC(=O)CCCCCCCC | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCNC(=O)CCCCCCCCCCCCCCCCC | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)O)OCC | CI | 0 |
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.[NaH] | CI | 0 |
CC=CC#CC#CC(O)C(O)C=CCCCO | CI | 0 |
CC(C)(C)N=NC(C)(C)N=C=O | CI | 0 |
CCOC(=O)C(C(=O)OCC)S(C)(=O)=O | CI | 0 |
C=CCCC(CCC=C)(C(=O)O)C(=O)O | CI | 0 |
C=CCOCCC(CC=C)C(=O)CC(=O)OC | CI | 0 |
C=CCOCCCC(=O)C(=[N+]=[NH2+])C(=O)OC | CI | 0 |
C=CCOCCCCC(C(C)=O)C(=O)OC | CI | 0 |
CS(=O)(=O)CSCSSCS(C)(=O)=O | CI | 0 |
NC(=O)CN(CC(N)=O)C(N)=O | CI | 0 |
CNC(=O)CN(CC(N)=O)C(=O)NC | CI | 0 |
CNC(=O)CN(CC(N)=O)C(N)=O | CI | 0 |
CNC(=O)CN(CC(=O)NC)C(=O)NC | CI | 0 |
CNC(=O)CN(CC(=O)O)C(=O)NC | CI | 0 |
CS(=O)(=O)OCC(CCl)(CCl)CCl | CI | 0 |
CCOC(=O)C(COS(C)(=O)=O)(COS(C)(=O)=O)C(=O)OCC | CI | 0 |
Cl.N=C(N)SCCC(=O)CCSC(=N)N | CI | 0 |
OCCSCCCSCCO | CI | 0 |
CS(=O)(=O)OCCCSCCSCCCOS(C)(=O)=O | CI | 0 |
OCCCSCCCCSCCCO | CI | 0 |
CCSCCCN(CCCSCC)CCCSCC | CI | 0 |
CSCCCN(CCCSC)CCCSC | CI | 0 |
SCCSCCCSCCS | CI | 0 |
SCCCSCCSCCCSCCS | CI | 0 |
CCSCCCSCCSCC | CI | 0 |
CCOC(=O)CCCSCCCC(=O)CCCSCCCC(=O)OCC | CI | 0 |
N#CCCC(C#N)(C#N)CCC#N | CI | 0 |
COC(=O)C(CCC#N)(CCC#N)C(=O)OC | CI | 0 |
CN[C+](N)NC.[Br-] | CI | 0 |
NC(CS)C(=O)[OH+][Pt-2](N)(N)[OH+]C(=O)C(N)CS | CI | 0 |
CC(C)=C[Sb](Br)(C=C(C)C)(C=C(C)C)C=C(C)C | CI | 0 |
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