smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cl.NC1C2C3CC4C5CC(C42)C1(c1ccccc1)C53 | 0 |
CCCCNC1C2C3CC4C5CC(C42)C1(C)C53.Cl | 0 |
CCCC(=O)NC1C2C3CC4C5CC(C42)C1(C)C53 | 0 |
CC12C3CC4C5CC(C(C53)C1NCc1ccccc1)C42.Cl | 0 |
N#CC12C3C4CC5C6C4C1C6C(O)(C53)N2Cc1ccccc1 | 0 |
O=C1NC(Cc2ccccc2)C(=O)N2CCCC12 | 0 |
O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O | 0 |
Cc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 | 0 |
O=C(O)c1ccc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 | 0 |
Cc1ccc(S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])cc1 | 0 |
O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccccc1 | 0 |
Fc1cccc(F)c1C1SCc2nc3ncccc3n21 | 0 |
Oc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
Oc1ccccc1C1SCc2nc3ccccc3n21 | 0 |
COc1ccccc1C1SCc2nc3ccccc3n21 | 0 |
CC(C)(C)C1=NOC2C(NC(=O)c3ccccc3)CCC12 | 0 |
CC(=O)c1c(O)ccc2c1CC(CC=O)O2 | 0 |
CC(c1ccccc1)N1OC12CCC1(C)C(CCCC13OCCO3)C2 | 0 |
CC(=O)Oc1c2c(c(OC(C)=O)c3c1n(C(C)=O)c1ccccc1n3C(C)=O)n(C(C)=O)c1ccccc1n2C(C)=O | 0 |
C=C(C)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(O)CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
CC(CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1ccccc1 | 0 |
OCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
OCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(C)=CCCC(C)=CCCC(C)=COP(=O)(O)OP(=O)(O)O.N | 0 |
CCOC(=O)C(C[Si](C)(C)C)P(=O)(OCC)OCC | 0 |
CC12CCC3C(CCC4C(C)(C)CCCC43C)(CC1=O)C2 | 0 |
CC(C)c1cc(C(C)C)c(S(=O)(=O)N=[N+]=[N-])c(C(C)C)c1 | 0 |
CC1(C)CCCC2(C)C1CCC13CC(C)(CCC21)C3CO | 0 |
COC(=N)C(C)C.Cl | 0 |
CN(O)C(=S)c1ccccc1 | 0 |
ON(Cc1ccccc1)C(=S)c1ccccc1 | 0 |
CCC(=S)N(C)O | 0 |
CC(C)C(=S)N(C)O | 0 |
CN(O)C(=O)Cc1ccccc1 | 0 |
CN(O)C(=O)c1ccccc1 | 0 |
CC(=O)N(O)Cc1ccccc1 | 0 |
CCC(=O)N(O)C(C)(C)C | 0 |
CC(=O)N(C)OC(=O)CC(=O)c1ccccc1 | 0 |
CC(=O)CC(=O)ON(C)C(C)=O | 0 |
CCOC(=O)CC(=O)ON(C)C(C)=O | 0 |
CN(OC(=O)CC(=O)c1ccccc1)C(=O)Cc1ccccc1 | 0 |
CC(=O)CC(=O)ON(C)C(=O)Cc1ccccc1 | 0 |
CCOC(=O)CC(=O)ON(C)C(=O)Cc1ccccc1 | 0 |
CN1C(=O)CCC1(O)C1C=CC=CC1 | 0 |
CSC(c1ccccc1)=[N+](C)[O-].I | 0 |
CSC(c1ccccc1)=[N+]([O-])Cc1ccccc1.I | 0 |
CCC(SC)=[N+](C)[O-].I | 0 |
CC(N)=[N+](C)[O-].Cl | 0 |
CC(SCC(=O)O)=[N+]1CCCCC1.[Br-] | 0 |
C=CC1(C)CCC2=C(CCC3C(C)(C(=O)OC)CCCC23C)C1=O | 0 |
C=CC1(C)C=C2C(O)CC3C(C)(C(=O)OC)CCCC3(C)C2CC1 | 0 |
CC(C)=CCCC(C)=CCCC(C)=CC(O)c1ccccc1 | 0 |
CC(C)=CC1CC(=[N+]=[N-])C(=O)C1(C)C | 0 |
COC(=O)C1(C)C(=O)CCC1C=O | 0 |
CCOC(=O)C1(C)CCC(C(=O)OC)C1=O | 0 |
CC(C)=CCCC(C)=CCCC(C)=CC1CCC(=O)C1(C)C | 0 |
COC(=O)C1(C)C(=NNS(=O)(=O)c2ccc(C)cc2)CCCC1C | 0 |
CC(C)=CC1CC(=O)C1(C)Sc1ccccc1 | 0 |
CCOC(=O)COS(=O)(=O)C(F)(F)F | 0 |
CCOC(OC1=C(C#N)CCC1)C(C)[Se]c1ccccc1 | 1 |
CCOC(=O)C1=C(OC(OCC)C(C)[Se]c2ccccc2)CCC1 | 1 |
CCOC(=O)C1=C(OC(OCC)C(CC)[Se]c2ccccc2)CCC1 | 0 |
CCOC(=O)C1=C(OC(OCC)C([Se]c2ccccc2)C(C)C)CCC1 | 0 |
CCOC(OC1=C(C#N)CCC1)C(CC)[Se]c1ccccc1 | 0 |
CCOC(OC1=C(C#N)CCCC1)C(CC)[Se]c1ccccc1 | 0 |
CCOC(=O)C1=C(OC(OCC)C(CC)[Se]c2ccccc2)CCCC1 | 0 |
CCOC(OC1=CCCC1)C(C)[Se]c1ccccc1 | 0 |
CCOC=CC(C)C1(C(=O)OCC)CCCCC1=O | 0 |
CCOC(=O)C1([Se]c2ccccc2)CCCC1=O | 0 |
CCOC(OCC)C(CC)[Se]c1ccccc1 | 0 |
CCOC(OCC)C(CC)[Se]c1ccccc1[N+](=O)[O-] | 0 |
CCOC(OC1=C(C#N)CCCC1)C(CC)[Se]c1ccccc1[N+](=O)[O-] | 0 |
CCOC(OC1=C(C#N)CCCC1)C(C)[Se]c1ccccc1 | 0 |
CC1=CCC2(C#N)CCC1C2O | 0 |
CC1=CCC2(C#N)CCC1C2=O | 0 |
CC1(O)CCC2(C#N)CCC1C2O | 0 |
CCOC(=O)C1(CC=C(C)Cl)CCCC1=O | 0 |
CC1(O)C=CC2CCC1C2O | 0 |
O=C(Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)OC1C2CCC1C1OC1C2 | 0 |
CS(=O)(=O)OC1CCC2(C#N)CCC1C2=O | 0 |
N#CC12CCC(O)C(CC1)C2=O | 0 |
CCOP(=O)(OCC)OC1C=CC2CCC1C2 | 0 |
COP1(=O)OCC(C)(C)CO1 | 0 |
CCOP(=O)(OCC)OP(=O)(OCC)OCC | 0 |
CCOP(=O)(OCC)OP1OCC(C)(C)CO1 | 0 |
CC(NC(=O)OC1C2C=CC(O)C1CC2)c1ccccc1 | 0 |
CCOC(=O)CC(C)C1(C(=O)OC)CCCC1=O | 0 |
CCOC(=O)CC(C)C1(C=O)CCCCC1=O | 0 |
CCOC(=O)CC(C)C1(C(=O)OCC)CCCCC1=O | 0 |
CCOC(=O)CCC1(C(=O)OCC)CCCC1=O | 0 |
CCOC(OCC)(OCC)C(Br)CC | 0 |
CC#CC(OCC)(OCC)OCC | 0 |
C=CC(OCC)(OCC)OCC | 0 |
CCCC(OCC)(OCC)OCC | 0 |
COC(=O)C1(C(C)CC(=O)O)CCCCC1=O | 0 |
C=CC(C)C1(C(=O)OC)CCCC12OCCO2 | 0 |
CCOC(=O)CCC1(C(=O)OC)CCCC1=O | 0 |
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