smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(c1ccco1)N(Cc1ccco1)C(=S)Nc1ccccc1 | CI | 0 |
O=C(Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)OCc1ccccc1.[NaH] | CI | 0 |
c1ccc2c(c1)CCc1[nH]c3c(c1-2)-c1ccccc1CC3 | CI | 0 |
N#CC(=CN1CC(=O)NC1=S)C(=O)c1ccc2ccccc2c1 | CI | 0 |
N#CC(=CN1CCNC1=S)C(=O)c1ccc2ccccc2c1 | CI | 0 |
CCOC(=O)C1N=[N+](c2ccccc2)C(=O)C1=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21 | CI | 0 |
O=C1CN(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=S)N1 | CI | 0 |
N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)c1ccc2ccccc2c1 | CI | 0 |
COc1ccccc1NC(=O)C(=CC1CC(=O)NC1=S)C(C)=O | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1=Cn1c(=S)[nH]c2ccccc21 | CI | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)c1ccc2ccccc2c1 | CI | 0 |
O=C1CN(C=C(c2ccccc2)S(=O)Cc2ccccc2)C(=S)N1 | CI | 0 |
O=C(C(=CNC(=S)NCc1ccccc1)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1CCNC1=S | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)NC1CCCCC1 | CI | 0 |
N#CC(=CN1CC(=O)NC1=S)c1nc2ccccc2s1 | CI | 0 |
N#CC(=CNC(=S)c1ccncc1)c1nc2ccccc2s1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2)c1C | CI | 0 |
COc1ccc(CCNC(=S)NC=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc1OC | CI | 0 |
O=C(C1=CC=CCC1)C(=CNC(=S)c1ccncc1)C(=O)c1ccccc1 | CI | 0 |
CC(=O)NNC(=S)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 | CI | 0 |
COc1ccc(C=C2SC(=S)N(C=C3C(=O)NC(=S)NC3=O)C2=O)cc1OC | CI | 0 |
CCOC(=O)C(=CN1CC(=CC(C)=Cc2ccccc2)SC1=S)C(=O)OCC | CI | 0 |
O=C1NC(=O)C(CN2C(=O)C(=Cc3cccc(O)c3)SC2=S)C(=O)N1 | CI | 0 |
COc1ccc(NC(=O)C(=CN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)C(C)=O)cc1 | CI | 0 |
CCOC(=O)C(=CN1C(=O)C(=CC(C)=Cc2ccccc2)SC1=S)C(=O)c1ccccc1 | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1=Cn1c(=S)[nH]c2ccccc21 | CI | 0 |
Cc1cc2oc(=O)cc(C)c2c(=O)o1 | CI | 0 |
COC(=O)C12CCC1(C(=O)OC)C1(C)OC(=O)C=C(C)C12 | CI | 0 |
CCOC(=O)C1=C(C)OC(=O)C2(OC)C=C(Cl)C12C | CI | 0 |
O=C1CC(=O)N(C=C2C(=O)NC(=O)NC2=O)C(=S)N1 | CI | 0 |
CC1=CC(=O)C(=CN2C(=S)NC(=O)C2=Cc2cccc([N+](=O)[O-])c2)C(=O)O1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=S)NC(=O)C1=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
CCCCOC(=O)C(=O)C(=CN1C(=O)C(=CC(C)=Cc2ccccc2)SC1=S)C(=O)C=C(C)C | CI | 0 |
N#CC(=CN1C(=O)CC(=O)NC1=S)c1cccc(Cl)c1 | CI | 0 |
COC(=O)C(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)c1c(C)[nH]c2ccccc12 | CI | 0 |
O=C1NC(=O)C(=Cn2c(=S)sc3ccccc32)C(=O)N1 | CI | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(c3ccccc3)S(=O)Cc3ccccc3)C2=O)cc1 | CI | 0 |
COC(=O)C(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1c(C)[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(=Cn1c(=O)[nH]c(=O)[nH]c1=S)C(=O)c1ccccc1 | CI | 0 |
CC(=NNC(=O)C(C#N)=Cc1ccc(N(CCC#N)CCC#N)cc1)c1ccccc1 | CI | 0 |
CCOc1ccc(N=Nc2ccc3cc(C(C)=NNC(=O)C(C#N)=Cc4ccc(N(CCC#N)CCC#N)cc4)c(=O)oc3c2)cc1 | CI | 0 |
O=C(CC(=O)Nc1ccccc1)NN=Cc1cc(N=Nc2ccc(Br)cc2)ccc1O | CI | 0 |
COc1cc(C2c3[nH]c4ccc(F)cc4c3CC3COC(=O)N32)cc(OC)c1O | CI | 0 |
O=c1ccn(C=Cc2nc3ccccc3nc2O)c(=S)[nH]1 | CI | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CN2CC(=O)NC2=S)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)NN=C2C(=O)Nc3ccccc32)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CN2CCNC2=S)cc1 | CI | 0 |
COc1ccc(CCNC(=S)NC=Cc2nc3ccccc3nc2O)cc1OC | CI | 0 |
Oc1nc2ccccc2nc1C=Cn1c(=S)[nH]c2ccccc21 | CI | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(C#N)S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 | CI | 0 |
O=C1CN(C=C(c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)C(=S)N1 | CI | 0 |
O=C1CN(C=C2C(=O)NC(=O)NC2=O)C(=S)N1 | CI | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C3C(=O)NC(=O)NC3=O)cc2)c1C | CI | 0 |
CC1=CC(=O)C(=Cn2c(=S)sc3ccccc32)C(=O)O1 | CI | 0 |
COC(=O)C(=O)C(=CNC(=S)NCCc1ccc(OC)c(OC)c1)C(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COC(=O)C(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)Nc1ccc(C=C2C(=O)NC(=S)N2C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
CC(=Cc1ccccc1)C=C1C(=O)NC(=S)N1C=C1C(=O)NC(=O)NC1=O | CI | 0 |
CCOC(=O)C(=CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S)C(=O)c1ccccc1 | CI | 0 |
CC1=CC(=O)C(=CNC(=S)c2cccnc2)C(=O)O1 | CI | 0 |
O=C1NC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)N1 | CI | 0 |
COc1ccc(NC(=O)C(=CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1 | CI | 0 |
COC(=O)C(=O)C(=CNC(=S)NC1CCCCC1)C(=O)c1ccc(F)cc1 | CI | 0 |
CN=c1sc2c(n1C)C(=O)c1ccccc1C2=O | CI | 0 |
COC1=CC(=O)C2C=C3C(CO)=CCC(O)C3(C)CC2C1=O | CI | 0 |
N#Cc1c(O)c(C=Nc2ccc(Cl)cc2)c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
N#Cc1c(O)c(C=Nc2ncccn2)c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
CCN1C(=O)C(=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)SC1=S | CI | 0 |
O=C1C(=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)C(=O)c2ccccc21 | CI | 0 |
S=C1SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc21 | CI | 0 |
O=C1C(=CC=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)C(=O)c2ccccc21 | CI | 0 |
CC(=Cc1ccccc1)C=C1SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O | CI | 0 |
O=C1C(=O)C(c2ccccc2)S(=O)(=O)C1c1ccccc1 | CI | 0 |
Cc1ccccc1NC(=O)Cc1csc2[n+]1C(=O)C(=Cc1ccc3c(c1)OCO3)S2.[Br-] | CI | 0 |
COc1ccc(C=C2C(=O)NC3SC=C(c4cccc([N+](=O)[O-])c4)N23)cc1.Cl | CI | 0 |
Br.O=C1C(=Cc2ccc(Cl)cc2)SC2SC=C(c3ccc([N+](=O)[O-])cc3)N12 | CI | 0 |
O=C1NC(=Cc2ccccc2)C(=O)N1CN1CCCC1 | CI | 0 |
S=c1sc2ccccc2n1CN1CCCC1 | CI | 0 |
CCCCCCNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
O=C1NC(=Cc2ccc(C=C3NC(=O)N(CN4CCCCC4)C3=O)cc2)C(=O)N1CN1CCCCC1 | CI | 0 |
O=C(NCc1ccccc1)C(=Cc1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccc(C=C3NC(=O)NC3=O)cc2)N1 | CM | 1 |
O=C1NC(=O)C(=Cc2c(O)ccc3ccccc23)N1 | CI | 0 |
CC(=Cc1ccccc1)C=C1NC(=S)N(CN2CCCCCC2)C1=O | CI | 0 |
CC1=NC(=Cc2cccs2)C(=O)O1 | CI | 0 |
CC(C)N(CN1C(=O)NC(=Cc2cccc(C=C3NC(=O)N(CN(C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C | CM | 1 |
O=C(NCc1ccccc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1c(C=Nc2ccccc2)oc(-c2c(O)ccc3ccccc23)c1-c1c(O)ccc2ccccc12 | CI | 0 |
O=C(NC1CCCCC1)C(=Cc1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
S=c1[nH]c2ccccc2c(=S)n1CN1CCCCC1 | CI | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)N1C | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)n1 | CI | 0 |
O=C1C(=CNC(=S)NCc2ccccc2)C(=O)c2ccccc21 | CI | 0 |
CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)nc1C | CI | 0 |
Cc1noc(NS(=O)(=O)c2ccc(Nc3nc(CC(=O)Nc4ccccc4)cs3)cc2)c1C | CI | 0 |
O=C(C=Cc1ccccc1)CSc1ncn[nH]1 | CI | 0 |
COc1ccc(C(O)c2nccn2C)c(OC)c1 | CI | 0 |
Cl.Clc1ccc(CCn2ccc3ccccc32)c(Cl)c1 | CI | 0 |
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