smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
FC(F)(Sc1ccccc1)c1nc2ccccc2o1 | 1 |
FC(F)(Sc1ccccn1)c1nc2ccccc2o1 | 1 |
FC(F)(Sc1ncc[nH]1)c1nc2ccccc2o1 | 0 |
Cn1ccnc1SC(F)(F)c1nc2ccccc2o1 | 0 |
FC(F)(Sc1ncccn1)c1nc2ccccc2o1 | 1 |
Cn1cnnc1SC(F)(F)c1nc2ccccc2o1 | 0 |
Cn1nnnc1SC(F)(F)c1nc2ccccc2o1 | 0 |
FC(F)(Sc1nc2ccccc2[nH]1)c1nc2ccccc2o1 | 0 |
CCN1CCC(O)(C=Cc2ccc(C)cc2C)C(C(=O)C=Cc2ccc(C)cc2C)C1.Cl | 0 |
CCN1CCC(O)(C=Cc2ccc(C(C)C)cc2)C(C(=O)C=Cc2ccc(C(C)C)cc2)C1.Cl | 0 |
CCN1CCC(O)(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1.Cl | 0 |
CCN(CC)CCC(=O)c1ccc(Sc2ccc(F)cc2)cc1.Cl | 0 |
CC[N+]1(C)CCC(O)(C=Cc2ccc(Cl)cc2)C(C(=O)C=Cc2ccc(Cl)cc2)C1.[I-] | 0 |
CC[N+]1(C)CCC(O)(C=Cc2ccc(OC)cc2)C(C(=O)C=Cc2ccc(OC)cc2)C1.[I-] | 0 |
C[N+](C)([O-])C12CC3CC(CC(C3)C1)C2 | 0 |
CNC(=O)CNC(=O)CCC(=O)N(C)C | 0 |
CNC(=O)CCNC(=O)CCC(=O)N(C)C | 0 |
CNC(=O)CCCNC(=O)CCCC(=O)N(C)C | 0 |
CNC(=O)CCCNC(=O)CCCCC(=O)N(C)C | 0 |
CNC(=O)CNC(=O)CCC(=O)OC | 0 |
CNC(=O)CCNC(=O)CCC(=O)OC | 0 |
CNC(=O)CCCNC(=O)CCCC(=O)OC | 0 |
CCOC(=O)CCCNC(=O)CCCCC(=O)N(C)C | 0 |
CNC(=O)CN(C)C(=O)CCC(=O)N(C)C | 0 |
CNC(=O)CCCN(C)C(=O)CCCCC(=O)N(C)C | 0 |
CSC(=NN=C(C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)SC | 0 |
CSC(=S)NN=C(C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | 0 |
CCCNC(=S)NN=C(C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | 0 |
CCOC=NC1=C(C#N)C(c2ccc(Cl)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2O1 | 0 |
CCOC=NC1=C(C#N)C(c2ccc(OC)c(OC)c2)c2c(-c3ccccc3)nn(-c3ccccc3)c2O1 | 0 |
N=c1c2c(ncn1N)Oc1c(c(-c3ccccc3)nn1-c1ccccc1)C2c1ccc(Cl)cc1 | 0 |
COc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3Oc3ncn(N)c(=N)c32)cc1OC | 0 |
Cc1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | 0 |
COc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3Oc3ncn4nc(CC#N)nc4c32)cc1OC | 0 |
CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | 0 |
CCOC(=O)n1c(=O)nc2c3c(ncn21)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | 0 |
COC(=O)n1c(=O)nc2c3c(ncn21)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | 0 |
O=C1C(=Cc2c(-c3ccccc3)nn(-c3ccccc3)c2O)C(c2ccccc2)=NN1c1ccccc1 | 0 |
O=C(O)C1CSC(c2ccc(C(F)(F)F)cc2)N1 | 0 |
O=C(O)C1CSC(C(O)CO)N1 | 0 |
O=C(O)C1CSC(C(O)C(O)C(O)C(O)CO)N1 | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(C#N)cc2)CC1 | 0 |
CCOC(=O)c1ccc(N2CCN(c3c(C)nc(N)nc3N)CC2)cc1 | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)CC1 | 0 |
Cc1nc(N)nc(N)c1N1CCNCC1 | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(N)cc2)CC1 | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)CC1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(N2CCN(c3c(C)nc(N)nc3N)CC2)cc1)C(=O)OCC | 0 |
Cc1nc(N)nc(N)c1N1CCN(Cc2ccccc2)CC1 | 0 |
CCn1c(SCC(=O)NNC(=S)NC)nc2ccccc2c1=O | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc(Cl)cc2)nc2ccccc2c1=O | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc(F)cc2)nc2ccccc2c1=O | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nc2ccccc2c1=O | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O | 0 |
CCN1C(=O)CSC1=NNC(=O)CSc1nc2ccccc2c(=O)n1CC | 0 |
C=CCN1C(=O)CSC1=NNC(=O)CSc1nc2ccccc2c(=O)n1CC | 0 |
CCn1c(SCC(=O)NN=C2SCC(=O)N2c2ccc(C)cc2)nc2ccccc2c1=O | 0 |
CCN1C(=O)C(C)SC1=NNC(=O)CSc1nc2ccccc2c(=O)n1CC | 0 |
COC(=O)NN(C(=O)OC)c1c(-c2ccccc2)nc(SC)n1N | 0 |
c1ccc(COCC2C3OCC(C(OCc4ccccc4)C3OCc3ccccc3)N2Cc2ccccc2)cc1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 | 1 |
Cc1ccc(C=C2CCS(=O)(=O)c3ccccc3C2=O)cc1 | 0 |
COc1ccc(C=C2CCS(=O)(=O)c3ccccc3C2=O)cc1 | 0 |
COc1ccc(C=C2CCS(=O)(=O)c3ccccc3C2=O)cc1OC | 0 |
Cc1ccc2c(c1)C(=C(C#N)C#N)CCCS2(=O)=O | 0 |
N#CC(C#N)=C1CCCS(=O)(=O)c2ccccc21 | 0 |
COc1ccc(-c2nc(N)c(C#N)c3c2CCSc2ccc(C)cc2-3)cc1OC | 0 |
O=C1C(=Cc2ccc(Br)cc2)CCCc2ccccc21 | 0 |
COc1cc(C=C2CCCc3ccccc3C2=O)cc(OC)c1OC | 0 |
COc1ccc(C=C2CCS(=O)(=O)c3ccc(C)cc3C2=O)cc1OC | 0 |
COc1cc(C=C2CCS(=O)(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC | 0 |
Cc1ccc2c(c1)C(=O)C(=Cc1ccccc1)CCS2(=O)=O | 0 |
Cc1ccc2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)CCS2(=O)=O | 0 |
N#Cc1c(N)nc(-c2ccc(Cl)cc2)c2c1-c1ccccc1S(=O)(=O)CC2 | 0 |
COc1cc(C2C(C#N)=C(N)OC3=C2CCS(=O)(=O)c2ccc(C)cc23)cc(OC)c1OC | 0 |
Cc1ccc2c(c1)-c1nc(N)c(C#N)c(-c3ccccc3)c1CCS2(=O)=O | 0 |
COc1cccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccc(C)cc2-3)c1 | 0 |
Cc1ccc2c(c1)-c1nc(N)c(C#N)c(-c3ccc(Cl)cc3)c1CCS2(=O)=O | 0 |
Cc1ccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccccc2-3)cc1 | 0 |
COc1ccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccccc2-3)cc1 | 0 |
Cc1ccc2c(c1)-c1c(C#N)c(N)nc(-c3ccccc3)c1CCS2(=O)=O | 0 |
COc1cccc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)c1 | 0 |
Cc1ccc2c(c1)-c1c(C#N)c(N)nc(-c3ccc(Cl)cc3)c1CCS2(=O)=O | 0 |
COc1ccc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc1OC | 0 |
COc1cc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc(OC)c1OC | 0 |
c1ccc(NNN2NC(c3ccccc3)C2c2ccccc2)cc1 | 0 |
CC(C)(C)n1c(=O)n2n(c1=O)C1c3cccc4cccc(c34)C2C2c3cccc4cccc(c34)C1n1c(=O)n(C(C)(C)C)c(=O)n12 | 0 |
Cn1c(=O)n2n(c1=O)Cc1cccc3cccc(c13)C2 | 0 |
CC(C)(C)NC(=O)N1N=C(c2ccccc2)C1c1ccccc1 | 0 |
O=C(Nc1ccccc1)N1N=C(c2ccccc2)C1c1ccccc1 | 0 |
Cc1ccc(C)c2c1n1c(=O)n(C)c(=O)n21 | 0 |
COc1ccc(-n2c(=O)n(C)c(=O)n2-c2c(C)c(C)c(C)c(C)c2C)cc1 | 0 |
Cn1c(=O)[nH]n(-c2ccc3ccccc3c2)c1=O | 0 |
CC(C)(C)n1c(=O)n2c(-c3ccccc3)c(-c3ccccc3)n2c1=O | 0 |
Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2C(C)(C)C)c(C)c1C | 0 |
CC(C)(C)n1[nH]c(=O)n(C(C)(C)C)c1=O | 0 |
Cn1c(=O)n(-c2c3ccccc3c(Cl)c3ccccc23)n(C(C)(C)C)c1=O | 0 |
CC(C)(C)N1C(=O)[N-][N+](=C(C(c2ccccc2)=[N+]2[N-]C(=O)N(C(C)(C)C)C2=O)c2ccccc2)C1=O | 0 |
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