smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)C(=Cc2ccccc2)NC1=S | 0 |
CC(C)CN(CC(C)C)CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S | 0 |
NC(=S)C(=S)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
S=c1[nH]c2ccccc2c(=S)n1CN1CCCCC1 | 0 |
CC1(C)CC(=O)C(=CNC(=S)C(N)=S)C(=O)C1 | 0 |
COc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1 | 0 |
CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)S2.[Cl-] | 0 |
COc1cccc(C=C2SC(NNc3nc(C)c(C(C)=O)s3)=NC2=O)c1O.Cl | 0 |
O=C(Cc1csc2[n+]1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)S2)Nc1ccccc1.[Br-] | 0 |
O=C(NC1CCCCC1)C(=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
O=[N+]([O-])c1c(C=Nc2ccccc2)oc(-c2c(O)ccc3ccccc23)c1-c1c(O)ccc2ccccc12 | 0 |
O=C(NCc1ccccc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | 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 | 1 |
CC1=NC(=Cc2cccs2)C(=O)O1 | 0 |
CC(=Cc1ccccc1)C=C1NC(=S)N(CN2CCCCCC2)C1=O | 0 |
CCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | 0 |
O=C1NC(=O)C(=Cc2cccc(Br)c2)N1 | 0 |
O=C1NC(=O)C(=Cc2c(O)ccc3ccccc23)N1 | 0 |
COc1ccccc1C=C1NC(=S)NC1=O | 0 |
O=C1NC(=O)C(=Cc2ccc(C=C3NC(=O)NC3=O)cc2)N1 | 1 |
O=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)N1 | 0 |
CN(N)c1cnnc(O)c1Cl | 0 |
O=C(NCc1ccccc1)C(=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2)cc1OC | 0 |
CCCCCCCCCCCCCCCCNC(=O)C(=Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1 | 0 |
O=C1NC(=Cc2ccc(C=C3NC(=O)N(CN4CCCCC4)C3=O)cc2)C(=O)N1CN1CCCCC1 | 0 |
CCCCCCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | 0 |
CCCCCCNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
S=c1sc2ccccc2n1CN1CCCC1 | 0 |
COc1ccc(C=C2Sc3scc(-c4ccc([N+](=O)[O-])cc4)[n+]3C2=O)cc1OC.[Br-] | 0 |
CCOc1ccccc1C=C1NC(=O)NC1=O | 0 |
O=C1NC(=Cc2ccccc2)C(=O)N1CN1CCCC1 | 0 |
O=C1NC(=O)C(=Cc2cccc(O)c2)N1 | 0 |
CCOc1ccccc1NC(=O)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 | 0 |
CCCCCCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccccc1 | 0 |
Br.O=C1C(=Cc2ccc(Cl)cc2)SC2SC=C(c3ccc([N+](=O)[O-])cc3)N12 | 0 |
COc1ccc(C=C2C(=O)NC3SC=C(c4cccc([N+](=O)[O-])c4)N23)cc1.Cl | 0 |
Cc1ccc(C=C2Sc3scc(-c4ccccc4)[n+]3C2=O)cc1.[Cl-] | 0 |
CCCCCCNC(=O)C(=Cc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 | 0 |
CCCCCCCCNC(=O)C(=Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCCCCCCC)cc1)NC(=O)c1ccccc1 | 0 |
Cc1ccccc1NC(=O)Cc1csc2[n+]1C(=O)C(=Cc1ccc3c(c1)OCO3)S2.[Br-] | 0 |
O=C1C(=O)C(c2ccccc2)S(=O)(=O)C1c1ccccc1 | 0 |
O=C1C(=Cc2cccc(O)c2)SC(=S)N1C=Cc1nc2ccccc2nc1O | 0 |
CC(=Cc1ccccc1)C=C1SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O | 0 |
O=C1C(=CC=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)C(=O)c2ccccc21 | 0 |
S=C1SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc21 | 0 |
O=C1C(=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)C(=O)c2ccccc21 | 0 |
CCN1C(=O)C(=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)SC1=S | 0 |
N#Cc1c(O)cc(=O)n2c1[nH]c1ccccc12 | 0 |
COc1cc(=O)n2c3ccccc3n(C)c2c1C#N | 0 |
COC(=O)c1c(O)c(C#N)c2[nH]c3ccccc3n2c1=O | 0 |
N#Cc1c(Cl)c(C=O)c(=O)n2c1[nH]c1ccccc12 | 0 |
N#Cc1c(O)c(C=O)c(=O)n2c1[nH]c1ccccc12 | 0 |
N#Cc1c(O)c(C=Nc2ncccn2)c(=O)n2c1[nH]c1ccccc12 | 0 |
N#Cc1c(O)c(C=Nc2ccc(Cl)cc2)c(=O)n2c1[nH]c1ccccc12 | 0 |
N#Cc1c(O)c(N=Nc2ccc(Cl)cc2)c(=O)n2c1[nH]c1ccccc12 | 0 |
COc1cccc(CCCCCCCC(=O)O)c1 | 0 |
COc1ccc(Cl)c(CCCCCCCC(=O)O)c1 | 0 |
COc1c(Cl)cc(Cl)c(CCCCCCCC(=O)O)c1Cl | 0 |
O=C(O)CCCCCCCc1cc(O)ccc1[N+](=O)[O-] | 0 |
COc1ccc(Br)c(CCCCCCCC(=O)O)c1 | 0 |
O=C(O)CCCCCCCc1cccc(OCCO)c1 | 0 |
O=C(O)CCCCCCCc1cccc(OCCOCCO)c1 | 0 |
C=C1C2CCC3C4(C)CCCC(C)(C(=O)OC)C4CCC3(C2)C1OC(C)=O | 0 |
CC(=O)OC1C(C)(O)C2CCC3C4(C)CCCC(C)(C)C4CCC13C2 | 0 |
COC1(C)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3 | 0 |
COC1=CC(=O)C2C=C3C(CO)=CCC(O)C3(C)CC2C1=O | 0 |
CN=c1sc2c(n1C)C(=O)c1ccccc1C2=O | 0 |
Br.NC(=O)C(=CNc1nc(-c2ccc(Br)cc2)cs1)C(N)=O | 0 |
COC(=O)C(=O)C(=CNC(=S)NC1CCCCC1)C(=O)c1ccc(F)cc1 | 0 |
O=C1NC(=O)C(=CN2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1 | 0 |
COc1ccc(NC(=O)C(=CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1 | 0 |
O=C1NC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)N1 | 0 |
CC1=CC(=O)C(=CNC(=S)c2cccnc2)C(=O)O1 | 0 |
COC(=O)C(C#N)=CN1CCNC1=S | 0 |
Cl.NC(=O)C(=CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(N)=O | 0 |
COC(=O)C(C#N)=Cn1ccc(=O)[nH]c1=S | 0 |
CCOC(=O)C(=CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S)C(=O)c1ccccc1 | 0 |
CC(=Cc1ccccc1)C=C1C(=O)NC(=S)N1C=C1C(=O)NC(=O)NC1=O | 0 |
CC(=O)Nc1ccc(C=C2C(=O)NC(=S)N2C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
COC(=O)C(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)c1ccc([N+](=O)[O-])cc1 | 0 |
COc1cccc(C=C2SC(=S)N(C=C(C(C)=O)C(=O)NCC(=O)O)C2=O)c1O | 0 |
C=CCn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O | 0 |
COC(=O)C(=O)C(=CNC(=S)NCCc1ccc(OC)c(OC)c1)C(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
NC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl | 0 |
CC1=CC(=O)C(=Cn2c(=S)sc3ccccc32)C(=O)O1 | 0 |
O=[N+]([O-])c1ccc2[nH]c(=S)n(C=C(c3ccc(Cl)cc3)S(=O)(=O)Cc3ccc(Cl)cc3)c2c1 | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C3C(=O)NC(=O)NC3=O)cc2)c1C | 0 |
O=C1CN(C=C2C(=O)NC(=O)NC2=O)C(=S)N1 | 0 |
COc1cccc(C=C2Sc3sc(C(C)=O)c(C)[n+]3C2=O)c1O.[Cl-] | 1 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)C(=Cc2cccc(O)c2)SC1=S | 0 |
CC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl | 0 |
O=C1CN(C=C(c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)C(=S)N1 | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(C#N)S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)C(=Cc2cccc(OC)c2O)SC1=S | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)NC(=Cc2ccccc2Br)C1=O | 0 |
COc1cccc(C=C2SC(NNc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)=NC2=O)c1O | 0 |
COC(=O)C(C#N)=CNC(=S)NNC(C)=O | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C3C(=O)N(c4ccccc4)N=C3C)C2=O)cc1 | 0 |
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