smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | 0 |
CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 | 0 |
CNc1cc(C)ccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
CNc1cc(Cl)ccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | 0 |
CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | 0 |
CN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 | 1 |
COc1cccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccc(Cl)cc3)c2-c2ccccc2)c1 | 0 |
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)c1-c1ccccc1)Nc1cccc(Cl)c1 | 0 |
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccccc2C(=O)O)c1-c1ccccc1)Nc1ccc(Cl)cc1 | 0 |
Cl.N=C1Nc2ccccc2Sc2nc3ccccc3n21 | 0 |
COc1ccc2c(c1)NC(=N)n1c(nc3ccccc31)S2.Cl | 0 |
N=C1Nc2cc(C(F)(F)F)ccc2Sc2nc3ccccc3n21 | 0 |
N=C1Nc2cc(Cl)ccc2Sc2nc3ccccc3n21 | 0 |
COc1ccc2c(c1)nc1n2C(=N)Nc2ccccc2S1 | 0 |
Cc1ccc2c(c1)nc1n2C(=N)Nc2ccccc2S1.Cl | 0 |
N=C1Nc2ccccc2Sc2nccn21 | 0 |
N=C1Nc2ccccc2Sc2nncn21 | 0 |
N=C1Nc2ccccc2Sc2nnc(-c3ccc(Cl)cc3)n21 | 0 |
C[N+]([O-])(CCCl)CCCn1ccnc1[N+](=O)[O-].Cl | 0 |
COc1ccc(OC)c2c1ccc1c(C)c3ccccc3c(C)c12 | 0 |
COc1ccc(C2c3c[nH]nc3CC3CCCCC32)cc1 | 0 |
O=c1c(=Cc2ccccc2)sc2n1C(c1ccccc1)C1(O)CCCCC1N=2 | 0 |
COc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C2(O)CCCCC2N=3)cc1 | 0 |
COc1ccc(C2C3=CONC3CC3CCCCC32)cc1 | 0 |
Cc1ccc(N=NC(=O)NNc2ccc(C)cc2Br)c(Br)c1 | 0 |
O=C(N=Nc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1 | 0 |
CCc1ccccc1N=NC(=O)NNc1ccccc1CC | 0 |
Cc1cc([N+](=O)[O-])ccc1N=NC(=O)NNc1ccc([N+](=O)[O-])cc1C | 0 |
Cc1ccc(N=NC(=O)NNc2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] | 0 |
O=C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cc1c(Cl)cccc1N=NC(=O)NNc1cccc(Cl)c1C | 0 |
O=C(N=Nc1ccccc1Cl)NNc1ccccc1Cl | 0 |
Cc1cc(Cl)ccc1N=NC(=O)NNc1ccc(Cl)cc1C | 0 |
O=C(N=Nc1ccc(Cl)cc1Cl)NNc1ccc(Cl)cc1Cl | 0 |
O=C(N=Nc1ccccc1Br)NNc1ccccc1Br | 0 |
O=C(N=Nc1cccc(Cl)c1)NNc1cccc(Cl)c1 | 0 |
Cc1cccc(N=NC(=O)NNc2cccc(C)c2C)c1C | 0 |
Cc1ccc([N+](=O)[O-])cc1N=NC(=O)NNc1cc([N+](=O)[O-])ccc1C | 0 |
O=C(N=Nc1cc(Cl)ccc1Cl)NNc1cc(Cl)ccc1Cl | 0 |
Cc1ccc(Cl)cc1N=NC(=O)NNc1cc(Cl)ccc1C | 0 |
O=C(N=Nc1ccc(Br)cc1)NNc1ccc(Br)cc1 | 0 |
O=C(O)c1ccc([N+](=O)[O-])c2cc3cnccc3nc12 | 0 |
O=C(O)c1cc([N+](=O)[O-])cc2c(=O)c3cnccc3[nH]c12 | 0 |
S=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
CN(C)c1ccc(N2C(=S)SC(=Nc3ccccc3)C2=Nc2ccccc2)cc1 | 0 |
CCOC(=O)c1ccc(N=C2SC(=S)N(c3ccc(F)cc3)C2=Nc2ccc(C(=O)OCC)cc2)cc1 | 0 |
S=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc2ccccc2c1 | 0 |
Cc1ccc(N=C2SC(=S)N(CCC[N+](C)(C)C)C2=Nc2ccc(C)cc2)cc1.[I-] | 0 |
O=S(=O)(N=C1SC(=Nc2ccccc2)N(c2ccccc2)C1=NS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
COc1ccc(N2C(=Nc3ccccc3)SC(=NS(=O)(=O)c3ccccc3)C2=NS(=O)(=O)c2ccccc2)cc1 | 0 |
c1ccc(N=C2SC(=NC3CCCCC3)N(C3CCCCC3)C2=Nc2ccccc2)cc1 | 0 |
O=C1c2ccccc2C(=O)N1N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
CN(C)C(=O)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 | 0 |
CN(C)C(=S)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(N=C2SC(=NC(=Nc3ccccc3)SCc3ccccc3)N(c3ccccc3)C2=Nc2ccc(OC)cc2)cc1 | 0 |
Fc1ccc(N2C(=S)SC(=Nc3ccccc3)C2=Nc2ccccc2)cc1 | 0 |
c1ccc(N=C2Sc3nc4cccc5cccc(c54)n3C2=Nc2ccccc2)cc1 | 0 |
c1ccc(N=C2SC3=NCCN3C2=Nc2ccccc2)cc1 | 0 |
CCOC(=O)C(C(=O)OCC)=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
N#CC(C#N)=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
S=C(C=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1)Nc1ccccc1 | 0 |
CCOC(=O)c1ccc(N=C2SC(=CC(=S)Nc3ccccc3)N(c3ccccc3)C2=Nc2ccc(C(=O)OCC)cc2)cc1 | 0 |
C1=C(N2CCOCC2)C(=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccccc2)CC1 | 0 |
Cc1ccc(N=C2SC(=C3CCC=C3N3CCOCC3)N(c3ccc(Cl)cc3)C2=Nc2ccc(C)cc2)cc1 | 0 |
O=C1CCCCC1=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)NN=c2sc3ccccc3n2C)cc1 | 0 |
Cn1c(=Nc2ccc(Cl)cc2)sc2ccccc21 | 0 |
Cn1c(=Nc2ccccc2[N+](=O)[O-])sc2ccccc21 | 0 |
O=C1N=C(Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
O=C(c1ccccc1)N1C(=O)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
O=C(N=C1N(c2ccccc2)C(=O)C(=O)N1c1ccccc1)c1ccccc1 | 0 |
COc1ccc(C(=O)N=C2N(c3ccccc3)C(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccccc2)cc1 | 0 |
c1ccc(N=C2C(=Nc3ccccc3)N(C3CCCCC3)C(=NC3CCCCC3)N2c2ccccc2)cc1 | 0 |
CCOC(=O)CCN1C(=O)C(=O)N(c2ccc(OC)cc2)C1=S | 0 |
O=C1NC(=S)N(c2ccccc2)C1=O | 0 |
O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=S)N1c1ccccc1 | 0 |
O=C1C(=O)N(C2CCCCC2)C(=S)N1C1CCCCC1 | 0 |
NS(=O)(=O)c1ccc(N2C(=O)C(=O)N(c3ccccc3)C2=S)cc1 | 0 |
COc1ccc(N2C(=O)C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=S)cc1 | 0 |
COc1ccc(N2C(=O)C(=O)N(c3ccccc3[N+](=O)[O-])C2=S)cc1 | 0 |
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1c1ccccc1 | 0 |
CCOC(=O)c1ccc(N2C(=S)N(C(=O)c3ccccc3)C(=Nc3ccccc3)C2=Nc2ccccc2)cc1 | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(S(=O)(=O)c3ccccc3)C(=S)N2c2ccccc2)cc1 | 0 |
O=C(c1ccccc1)N1C(=S)N(c2ccc([N+](=O)[O-])cc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
Cc1ccc(N=C2C(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C(=S)N2C(=O)c2ccccc2)cc1 | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(N(C)C)cc3)C(=S)N2c2ccc(OC)cc2)cc1 | 0 |
CN(C)C(=S)N1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(S(=O)(=O)c3ccccc3)C(=S)N2c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3[N+](=O)[O-])C(=S)N2c2ccc(OC)cc2)cc1 | 0 |
O=C(c1ccccc1)N1C(=S)N=C(Nc2ccccc2)C1=Nc1ccccc1 | 0 |
N=C1N(c2ccccc2)C(=S)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
S=C1C(=Nc2ccccc2)N(c2ccccc2)C(=Nc2cccc[n+]2Cc2ccccc2)N1c1ccccc1.[Br-] | 0 |
S=C1C(=Nc2ccccc2)N(c2ccccc2)C(=Nc2ccccn2)N1c1ccccc1 | 0 |
S=C1C(=Nc2ccccc2)N(C2CCCCC2)C(=NC2CCCCC2)N1c1ccccc1 | 0 |
COc1ccc(N=C2C(=S)N(c3ccc(OC)cc3)C(=NS(=O)(=O)c3ccccc3)N2c2ccccc2)cc1 | 0 |
CCOC(=O)c1ccc(N=C2C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2N=Cc2ccccc2)cc1 | 0 |
N=C1N(N=Cc2ccccn2)C(=Nc2ccccc2)C(=S)N1c1ccccc1 | 0 |
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