smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)OP(=S)(NC(=S)c1ccccc1)OC(C)C.[NaH] | CI | 0 |
CC(C)OP(=O)(NC(=S)c1ccccc1)OC(C)C | CI | 0 |
CCN(CC)CCC(=O)c1ccc(Cl)cc1.Cl | CI | 0 |
CCN(CC)CCC(=O)c1ccc(OC)cc1.Cl | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(N)=C(C#N)C#N | CI | 0 |
N#CC(=Cc1cc(O)c(O)c(Br)c1)C(N)=C(C#N)C#N | CI | 0 |
COc1cc(C=C(C#N)C(N)=C(C#N)C#N)cc(O)c1O | CI | 0 |
Cc1ccc(S(=O)(=O)NCCCSCCSCCCN)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NCCCSCCN)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NCCCSCCO)cc1 | CI | 0 |
OCCCSc1ccccc1SCCCO | CI | 0 |
C[Ge](C)(CCC#N)Sc1ccccc1 | CI | 0 |
COC(=O)CC[Ge](C)(C)Sc1ccccc1 | CI | 0 |
COC(=O)CC(C(=O)OC)[Ge](C)(C)Sc1ccccc1 | CI | 0 |
N#CNC(=N)NCc1ccccc1 | CM | 1 |
CNC(=NC#N)NCc1ccccc1 | CI | 0 |
CCCCNC(=NC#N)NCc1ccccc1 | CI | 0 |
CN(C)C(=NC#N)NCc1ccccc1 | CI | 0 |
CCCCN(CCCC)C(=NC#N)NCc1ccccc1 | CI | 0 |
COc1ccc(CC#CC=CC(=O)NCC(C)C)cc1 | CI | 0 |
O=C(C=NO)Nc1cccc(Cl)c1I | CI | 0 |
O=C(C=NO)Nc1ccc(Cl)c(I)c1 | CI | 0 |
CC(C)=C[Sb](Br)(C=C(C)C)(C=C(C)C)c1ccccc1 | CI | 0 |
COc1ccc([Sb](Br)(C=C(C)C)(C=C(C)C)C=C(C)C)cc1 | CI | 0 |
NC(=O)c1cccc(NC=O)c1 | CI | 0 |
NC(=O)c1ccc(NC=O)cc1 | CI | 0 |
CCOC(=O)c1ccc(C)c(N=NN(C)C)c1 | CI | 0 |
Cc1ccc(C(=O)OC(C)C)cc1N=NN(C)C | CI | 0 |
Cc1ccc(C(=O)OCC(C)C)cc1N=NN(C)C | CI | 0 |
Cc1ccc(C(N)=O)cc1N=NN(C)C | CI | 0 |
CCNC(=O)c1ccc(C)c(N=NN(C)C)c1 | CI | 0 |
Cc1ccc(C(=O)NC(C)C)cc1N=NN(C)C | CI | 0 |
Cc1ccc(C(=O)NC(C)(C)C)cc1N=NN(C)C | CI | 0 |
CCN(CC)C(=O)c1ccc(C)c(N=NN(C)C)c1 | CI | 0 |
Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1N=NN(C)C | CI | 0 |
CCOC(=O)C(NC(=O)c1ccc(N=NN(C)C)cc1)C(C)C | CI | 0 |
CCOC(=O)CC(NC(=O)c1ccc(N=NN(C)C)cc1)C(=O)OCC | CI | 0 |
CC(CCN(C)C)=NOC(=O)c1ccccc1.Cl | CI | 0 |
COP(=O)(OC)C(NC(=O)C(F)(F)F)(c1ccccc1)C(F)(F)F | CI | 0 |
COc1ccc(C=CC(=O)C(C)C)cc1 | CI | 0 |
Cc1ccc(C=CC(=O)C(C)C)cc1 | CI | 0 |
CC(C)C(=O)C=Cc1ccc(Br)cc1 | CI | 0 |
CC(C)C(=O)C=Cc1ccc(Cl)cc1 | CI | 0 |
CC(C)C(=O)C=Cc1ccccc1 | CI | 0 |
CC(C)C(=O)C=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(C=C(O)C(=O)O)C=C(O)c1ccccc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(I)=NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(F)=NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COC(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | CI | 0 |
CC(=O)N(NC(=O)P(=O)(OC(C)C)OC(C)C)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(Cl)=NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=N)NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CN(C)P(=O)(C(=N)NNc1ccc([N+](=O)[O-])cc1)N(C)C | CI | 0 |
CCN=C(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | CI | 0 |
CN=C(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NN | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NNC(N)=O | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NCCO | CI | 0 |
O=C(C=C(O)C(=O)O)C=C(O)c1ccccc1Cl | CM | 1 |
O=C(C=C(O)C(=O)O)C=C(O)c1ccc(Cl)cc1 | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccccc1 | CI | 0 |
CC(C)C(C=Cc1ccc(Br)cc1)=NNC(N)=O | CI | 0 |
CCOC(=O)c1ccccc1NNC(=O)CCC(=O)O | CI | 0 |
CCCC[Sn](CCCC)(CCCC)OC(=O)C(O)c1ccccc1 | CI | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)CC(=O)c1ccccc1 | CI | 0 |
CCC(=C(C#N)C#N)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
C=COCCCOc1ccccc1 | CI | 0 |
CCOC(=O)C(C(C)=O)C(CC(=O)OC)NC(=O)OCc1ccccc1 | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)C | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)O)C(C)C)C(C)C | CI | 0 |
CCCC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NCCCNCCCCNCCCNC(=O)C(N)CCCNC(=N)N.O=C(O)C(F)(F)F | CI | 0 |
CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCNC(=O)C(N)CCCNC(=N)N.O=C(O)C(F)(F)F | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(=CC(C)C)NC(=O)C(CCSC)NC=O | CI | 0 |
CON(C)C(=O)C(C)NC(=O)OCc1ccccc1 | CI | 0 |
CON(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
COc1cc(COC(=O)NC(C(=O)O)C(C)(C)C)c([N+](=O)[O-])cc1OC | CI | 0 |
COC(=O)C(Cc1ccccc1)NNC(=O)OC(C)(C)C | CI | 0 |
COc1cc(O)cc(O)c1C(=O)CC(Cl)(Cl)Cl | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccccc1O | CI | 0 |
CCOP(=O)(C=Cc1cc(OC)ccc1OC)OCC | CI | 0 |
CCOC(=O)C(=Cc1cc(OC)ccc1OC)P(=O)(OCC)OCC | CI | 0 |
CCOC(=O)C(=Cc1ccccc1OC)P(=O)(OCC)OCC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cc(OC)ccc1OC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cc(O)ccc1O | CI | 0 |
CN(C)C=NC(C(=O)O)c1ccccc1.[NaH] | CI | 0 |
CCN(CC)CCC(=O)c1ccc(C)cc1.Cl | CI | 0 |
CCN(CC)CCC(=O)c1ccc(Cl)c(Cl)c1.Cl | CI | 0 |
O=CC(=C(Br)I)c1ccccc1 | CI | 0 |
CC(=O)C(=C(Br)I)c1ccccc1 | CI | 0 |
COC(=O)CCNC(=O)OCc1ccccc1 | CI | 0 |
O=C(O)CCNC(=O)OCc1ccccc1 | CI | 0 |
CCC(=O)NS(=NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl | CI | 0 |
CC(=O)N=S(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl | CI | 0 |
CCCCC(=O)NS(=NC(=O)c1ccccc1)C(Cl)(Cl)Cl | CI | 0 |
CCCNC(=NC(=O)c1ccc(Cl)cc1)SC.I | CI | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1C | CI | 0 |
NC(=O)[N+](=CC(=S)Nc1ccccc1Cl)C(N)=O | CI | 0 |
CCOC(=O)C(=CNC(N)=S)C(=O)c1ccccc1 | CI | 0 |
CC(=O)C(=CNC(N)=S)C(=O)Nc1ccccc1C | CI | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1C | CI | 0 |
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