smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(C(=CNC(=S)NCc1ccccc1)C(=O)c1ccccc1)c1ccccc1 | 0 |
O=C1CN(C=C(c2ccccc2)S(=O)Cc2ccccc2)C(=S)N1 | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccccc2)cc1 | 0 |
CC(=S)NC=C1C(=N)NN(c2ccccc2)C1=O | 0 |
COc1ccccc1NC(=S)NC=C(C#N)c1nc2ccccc2s1 | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)c1ccc2ccccc2c1 | 0 |
Cc1ccc(NC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)c(C)c1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1=Cn1c(=S)[nH]c2ccccc21 | 0 |
COc1ccccc1NC(=O)C(=CC1CC(=O)NC1=S)C(C)=O | 0 |
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccccc1 | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)c1ccncc1)C(C)=O | 0 |
CCc1cccc(CC)c1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1 | 0 |
COc1ccccc1NC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(C)=O | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)C(N)=S | 0 |
N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)c1ccc2ccccc2c1 | 0 |
CCc1cccc(CC)c1NC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | 0 |
O=C1CN(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=S)N1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1c(CC)cccc1CC | 0 |
CCOC(=O)C1N=[N+](c2ccccc2)C(=O)C1=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1CC(=O)NC1=S | 0 |
COc1ccc(NC(=O)C(=Cn2c(=S)[nH]c3cc(C)ccc32)C(C)=O)cc1 | 0 |
N#CC(=CNC(=S)C(N)=S)C(=O)c1ccc2ccccc2c1 | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(c1ccccc1)S(=O)Cc1ccccc1 | 0 |
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccccc1 | 0 |
CCOC(=O)C(=O)C(=CN1CCNC1=S)C(=O)OCC | 0 |
N#CC(=CNC(N)=S)C(=O)c1ccc2ccccc2c1 | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1 | 0 |
N#CC(=CN1CCNC1=S)C(=O)c1ccc2ccccc2c1 | 0 |
COc1ccccc1NC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | 0 |
CC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | 0 |
N#CC(=CN1CC(=O)NC1=S)C(=O)c1ccc2ccccc2c1 | 0 |
c1ccc2c(c1)CCc1[nH]c3c(c1-2)-c1ccccc1CC3 | 0 |
NC(=O)NN=C1Cc2ccccc2C1 | 0 |
NC(=S)NN=C1Cc2ccccc2C1 | 0 |
CC(C)C(C=Cc1ccc(Cl)cc1)=NNC(=O)NN=C(C=Cc1ccc(Cl)cc1)C(C)C | 0 |
CC(C)C(C=Cc1ccc(Cl)c(Cl)c1)=NNC(=O)NN=C(C=Cc1ccc(Cl)c(Cl)c1)C(C)C | 0 |
COc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(OC)cc2)C(C)C)C(C)C)cc1 | 0 |
Cl.O=C(C=Cc1ccccc1)CCN1CCCCC1 | 0 |
C[N+](C)(C)CC1CCCCCCCCCCC1=O.[I-] | 0 |
O=C(Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)OCc1ccccc1.[NaH] | 0 |
Cl.Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | 0 |
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 0 |
O=C(c1ccco1)N(Cc1ccco1)C(=S)Nc1ccccc1 | 0 |
O=C1c2cccnc2-c2nccc3c2c1nc1cc(Br)ccc13 | 0 |
Cc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O | 0 |
CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2 | 0 |
Oc1ccccc1C1C=C(c2ccccc2)NC(N2CCCCC2)=C1c1nc2ccccc2[nH]1 | 0 |
COCOC1C=CCCCc2cc(C)c(o2)CC1 | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1 | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)sc2ccccc21)C(C)=O | 0 |
COc1ccc(NC(=O)C(=CNC(=S)NNC(C)=O)C(C)=O)cc1 | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=Cn2ccc(=O)[nH]c2=S)cc1 | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)NNC(C)=O)C(C)=O | 0 |
CC(=O)C(=CNC(N)=S)C(=O)Nc1ccccc1 | 0 |
O=C(C(=CNC(=S)Nc1ccccc1Cl)C(=O)c1ccccc1)c1ccccc1 | 0 |
COc1ccc(CCNC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1OC | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNS(=S)c2ccncc2)cc1 | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1OC | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(c1ccccc1)S(=O)Cc1ccccc1 | 0 |
N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)c1nc2ccccc2s1 | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1=CNC(=S)C(N)=S | 0 |
CC1=NN(c2ccccc2)C(=O)C1=CN1CC(=O)NC1=S | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)NCCNc1ccc(OC)c(OC)c1)C(C)=O | 0 |
CC(=O)C(=CNC(=S)c1ccncc1)C(=O)Nc1ccccc1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccccc1OC | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1ccc(=O)[nH]c1=S | 0 |
C=CCNC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C(=O)OCC | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NCc1ccccc1 | 0 |
N#CC(=Cn1c(=S)sc2ccccc21)c1nc2ccccc2s1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccc(Cl)cc1Cl | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccccc1 | 0 |
CC(=O)NNC(=S)NC=C(C#N)c1nc2ccccc2s1 | 0 |
N#CC(=Cn1c(=S)[nH]c2ccccc21)c1nc2ccccc2s1 | 0 |
N#CC(=CNC(=S)NCc1ccccc1)c1nc2ccccc2s1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)NN=C1C(=O)Nc2ccccc21 | 0 |
CC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)c1cccnc1 | 0 |
N#CC(=CNC(=S)Nc1ccccc1Cl)C(=O)c1ccc2ccccc2c1 | 0 |
COc1ccc(NC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(C)=O)cc1 | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)c1nc2ccccc2s1 | 0 |
N#CC(=CN1CCNC1=S)c1nc2ccccc2s1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NCCc1ccc(OC)c(OC)c1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1c(=S)sc2ccccc21 | 0 |
CC(=O)NNC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1 | 0 |
O=C1Nc2ccccc2C1=NNC(=S)NC=C(c1ccccc1)S(=O)Cc1ccccc1 | 0 |
COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCBr)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCBr)O2)c(=O)[nH]c1=O | 1 |
COCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
C=C(C)CNC(=S)N(N)c1ccc2ccccc2c1 | 0 |
C=C(C)CNC(=S)N(N)c1ccc(OC)cc1 | 0 |
Cc1cnc(N=c2sc(C)cn2-c2ncc(C)s2)s1 | 0 |
COC(=O)C1(NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(C)=O)CCCC1 | 0 |
CNC1c2ccccc2C(=O)c2cc3c(cc21)OCCOCCOCCOCCO3 | 0 |
CN(C)C12C=CC=CC3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)C31c1ccccc1C2 | 0 |
COc1ccc(-c2oc3cc(-c4cc5oc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)c5cc4OC)c(OC)cc3c2-c2ccc(OC)cc2)cc1 | 0 |
CC(C)=CCS(=O)c1ccccc1NC1=CC(=O)CC(C)(C)C1 | 0 |
CCCCCCCCCCCCCC=C(COCC[N+](C)(C)C)OC(C)=O.CCCCCCCCCCCCCCC(=COCC[N+](C)(C)C)OC(C)=O.[I-].[I-] | 0 |
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