smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1c(C)c2cc3c(cc2oc1=O)OCC3 | 0 |
CC1(Nc2ccccc2)OC(=O)c2ccccc21 | 0 |
Cc1c(C)c2cc3ccoc3cc2oc1=O | 0 |
O=C(O)C1CC(O)CN1S(=O)(=O)Cc1ccccc1 | 0 |
C[N+]1(C)CCC(C#N)(c2ccccc2)CC1 | 0 |
C[N+]12CCC(c3ccccc3)(CC1)C(O)C2 | 0 |
CN1CCCCC(C#N)(c2ccccc2)CC1 | 0 |
CN1CCC(c2ccccc2)(c2ccccc2)C(O)C1 | 0 |
COc1cc(O)c(C(C)=O)c(O)c1 | 0 |
O=C(O)C(=C=Cc1cccc2ccccc12)C(=O)O | 0 |
Oc1ccc(C2CC(O)c3ccccc3O2)cc1 | 0 |
Cc1cc2c(cc1C)C1=C(CCC2)C(=O)C(=O)O1 | 0 |
COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 | 0 |
CC(N)S(=O)(=O)O | 0 |
NCCC(=O)NCS(=O)(=O)O | 0 |
CCCC(N)S(=O)(=O)O | 0 |
O=C(O)c1cc(O)c2cccc(O)c2n1 | 0 |
O=C1c2ccccc2C(c2ccccc2)C1c1ccccc1 | 0 |
c1ccc(C2=NOCC3(c4ccccc4)OC23)cc1 | 0 |
CN(C)c1ccc([N+]([O-])=Cc2cc(=O)c(OS(C)(=O)=O)co2)cc1 | 0 |
S=C(SSC(=S)N1CCOCC1)N1CCOCC1 | 0 |
CCOC(=S)SSC(=S)OCC | 0 |
CCOC(=S)SSSC(=S)OCC | 0 |
CC(C)OC(=S)SSSC(=S)OC(C)C | 0 |
CCCCCOC(=S)SSSC(=S)OCCCCC | 0 |
CCCCCCCCCCCCCCCc1cc(O)ccc1N=O | 0 |
O=Nc1ccccc1C(=O)O | 0 |
O=C1OC(=Nc2ccccc2Cl)c2ccccc21 | 0 |
O=C1C=CC(c2ccccc2)(c2ccccc2)O1 | 0 |
CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O | 0 |
CC(=NO)C1CC(C)([N+](=O)[O-])CCC1(C)O | 0 |
COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5 | 0 |
O=C(Nc1ccccc1-c1ccccc1)c1ccccc1 | 0 |
CC1=CC(C)(C)SC(SSSC2=NC(C)=CC(C)(C)S2)=N1 | 0 |
CC1=CC(C)(C)SC(SSSSC2=NC(C)=CC(C)(C)S2)=N1 | 0 |
O=C(O)c1cc2ccccc2c(=O)s1 | 0 |
COC(=O)c1cc2ccccc2c(=O)s1 | 0 |
Cc1cc(C)c(SSc2c(C)cc(C)cc2C)c(C)c1 | 0 |
Oc1ccc(O)c2c1N=NC21c2ccccc2Oc2ccccc21 | 0 |
CC(C)OC=C1CCc2ccccc2C1=O | 0 |
N#CNC(=N)Nc1cc2ccccc2c2ccccc12 | 0 |
CSC(C)CS(=O)(=O)O | 0 |
C=CCC(CC(CC=C)C(=O)O)C(=O)O | 0 |
COC(=O)CSSCc1ccc([N+](=O)[O-])cc1 | 0 |
O=C(O)CC(SSCc1ccccc1)C(=O)O | 0 |
S=C(NN1CCOCC1)SSC(=S)NN1CCOCC1 | 0 |
C=C(C)C1CCC(C)CC1OC(C)=O | 0 |
Cc1ccc(S(=O)(=O)OC2C(C)OCOC3COCOC32)cc1 | 0 |
O=c1sccc2ccccc12 | 0 |
C[N+]1(Cc2ccco2)CCCCC1 | 0 |
C[N+](C)(Cc1ccco1)c1ccccc1 | 0 |
Cc1ccc(C[N+](C)(C)c2ccccc2)o1 | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(O)CO | 0 |
COc1cccc(C(CC(=O)O)=NCCc2c[nH]c3ccccc23)c1C(=O)O | 0 |
O=Nc1ccccc1N=O | 0 |
c1ccc(-c2nnc(-c3ccccc3)c3nonc23)cc1 | 0 |
O=[N+]([O-])c1cccc2nsnc12 | 0 |
COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | 0 |
O=Nc1ccc(Br)cc1 | 0 |
COC(=O)C(=O)C(C#N)c1cccc(O)c1C(=O)OC | 0 |
C[N+]12CC3C4CC(C3C1)C2C4 | 0 |
N=C(N)SCc1ccccc1.O=C(O)C1CC2C3C=CC(C3)C2C1 | 0 |
C[N+]1(C)CC2C3C=C(I)C(C3)C2C1 | 0 |
CN(C)CC1C2C=CC(C2)C1COCC1C2C=CC(C2)C1CN(C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 0 |
N#CC(=Cc1ccccc1)c1ccccc1F | 0 |
N#CC(=Cc1ccccc1)c1cccc(F)c1 | 0 |
N#CC(=Cc1ccccc1)c1ccc(F)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2cccc(F)c2)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(F)cc2)cc1 | 0 |
N#CC(=Cc1ccccc1)c1ccc(F)cc1F | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(F)cc2F)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccccc2Cl)cc1 | 1 |
CN(C)c1ccc(C=C(C#N)c2cccc(Cl)c2)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)cc2Cl)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2c(Cl)cccc2Cl)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Cl)c(Cl)c2)cc1 | 0 |
N#CC(=Cc1ccccc1)c1cccc(Br)c1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccccc2Br)cc1 | 1 |
CN(C)c1ccc(C=C(C#N)c2cccc(Br)c2)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Br)cc2)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccc(Br)cc2Br)cc1 | 0 |
CN(C)c1ccc(C=C(C#N)c2c(Br)cccc2Br)cc1 | 0 |
N#CC(=Cc1ccccc1)c1cccc(I)c1 | 0 |
CN(C)c1ccc(C=C(C#N)c2cccc(I)c2)cc1 | 0 |
Cc1ccc(C(C#N)=Cc2ccc(N(C)C)cc2)cc1 | 0 |
Cc1cc(C)cc(C(C#N)=Cc2ccc(N(C)C)cc2)c1 | 0 |
Cc1ccc([N+](=O)[O-])cc1C(C#N)=Cc1ccccc1 | 0 |
Cc1cc(C(C#N)=Cc2ccc(N(C)C)cc2)cc(C)c1[N+](=O)[O-] | 0 |
Cc1ccc(C(C#N)=Cc2ccccc2)cc1 | 0 |
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl | 0 |
Cc1[se]c(=N)[nH]c1-c1ccccc1 | 0 |
Br.Clc1ccc(C2=CSC3=NCCN23)cc1 | 0 |
c1ccc(-c2csc3[n+]2CCN3)cc1 | 0 |
O=C1NC(=O)c2ncccc21 | 0 |
COc1cc(NCCNC(=N)NC#N)c2ncccc2c1 | 0 |
Cl[Sn](Cl)(c1ccccc1)c1ccccc1 | 0 |
COc1cc2ccc(=O)oc2cc1O | 0 |
CCCCCCCCCCCC(O)S(=O)(=O)O | 0 |
O=C1NC(CSSCC2NC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 | 0 |
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