smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N=c1oc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1 | CI | 0 |
COc1cccc2cc(C(=O)Nc3ccccc3)c(=N)oc12 | CI | 0 |
N#CC(=Cc1ccc(F)cc1)c1nc(O)c2ccccc2n1 | CI | 0 |
N#CC(=Cc1cccc(Br)c1)c1nc(O)c2ccccc2n1 | CI | 0 |
COc1ccc(C=C(C#N)c2nc(O)c3ccccc3n2)cc1 | CM | 1 |
N#CC(=Cc1ccc(Cl)cc1)c1nc(O)c2ccccc2n1 | CI | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)CC3OC)CC2OC)OC(C)C1O | CI | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | CI | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=C(C)C(C)C)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | CI | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(O)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | CI | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1scc(-c3ccccc3)c12.[I-] | CI | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1scc(-c3ccc(F)cc3)c12.[I-] | CI | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1scc(-c3ccc(Br)cc3)c12.[I-] | CI | 0 |
COc1ccc(-c2csc3c2[N+]2(C)C=CC=C2C3N2CCCC2)cc1.[I-] | CI | 0 |
CNC1=Nc2ccccc2C(=O)N2CSCC12 | CI | 0 |
CN(C)CCNC1=Nc2ccccc2C(=O)N2CSCC12 | CI | 0 |
CCOC(=O)CNC1=Nc2ccccc2C(=O)N2CSCC12.Cl | CI | 0 |
O=C1c2cc(Cl)ccc2N=C(NCCCl)C2CSCN12 | CI | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2ccccc21 | CI | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2cc(O)ccc21 | CI | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2ccc(O)cc21 | CI | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2cc(O)cc(O)c21 | CI | 0 |
CCC1(CC)C(=O)N(C(=O)c2ccc(C)cc2)N(C(=O)c2ccc(C)cc2)C1=O | CI | 0 |
CCC1(CC)C(=O)N(C(=O)c2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1=O | CI | 0 |
CCC1(CC)C(=O)N(C(=O)c2ccccc2)N(C(=O)c2ccc(Cl)cc2)C1=O | CI | 0 |
CCC1(CC)C(=O)N(C(=O)c2ccc(Cl)cc2)N(C(=O)c2ccccc2Cl)C1=O | CI | 0 |
c1ccc2nn(C3CCCO3)nc2c1 | CI | 0 |
ClC(Cl)(Cl)C1CCOC1n1nc2ccccc2n1 | CI | 0 |
Cc1cc2nn(C3CCCO3)nc2cc1C | CI | 0 |
Clc1c(Cl)c(Cl)c2nn(C3CCCO3)nc2c1Cl | CI | 0 |
ClC(Cl)(Cl)C1CCOC1n1nnc2ccccc21 | CI | 0 |
Clc1cc2nnn(C3CCCO3)c2cc1Cl | CI | 0 |
Cc1cc2nnn(C3CCCO3)c2cc1C | CI | 0 |
Clc1c(Cl)c(Cl)c2c(nnn2C2CCCO2)c1Cl | CI | 0 |
CCN1CCC(O)(c2ccc(Oc3ccccc3)cc2)C(C(=O)c2ccc(Oc3ccccc3)cc2)C1.Cl | CI | 0 |
CCN1CCC(O)(c2ccc(Oc3ccc(F)cc3)cc2)C(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1.Cl | CI | 0 |
CCN1CCC(O)(c2ccc(Oc3ccc(Cl)cc3)cc2)C(C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C1.Cl | CI | 0 |
CCN1CCC(O)(c2ccc(Oc3ccc(C)cc3)cc2)C(C(=O)c2ccc(Oc3ccc(C)cc3)cc2)C1.Cl | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1c2ccsc2C(=NO)C1O | CI | 0 |
NC(Cc1ccccc1)C(=O)NC1c2ccsc2C(=NO)C1O.O=C(O)C(F)(F)F | CI | 0 |
CC(C)CC(N[C-](O)[B+][N+](C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC1c2ccsc2C(=NO)C1O | CI | 0 |
CON=C1c2sccc2C(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1O | CI | 0 |
CC1(C)CC2(C)OC(=N)C1(C#N)C2(C#N)C#N | CI | 0 |
CCOC(=O)C1C(C)C2(C#N)C(=N)OC1(C)C2(C#N)C#N | CI | 0 |
CCOC(=O)C1C(C(C)C)C2(C#N)C(=N)OC1(C)C2(C#N)C#N | CI | 0 |
CC1CC2OC(=N)C1(C#N)C2(C#N)C#N | CI | 0 |
N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N | CI | 0 |
COc1ccc(-n2c(N)c(C#N)c(C#N)c2-c2ccccc2)cc1 | CI | 0 |
COc1ccc(-n2c(N)c(C#N)c(C#N)c2-c2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
N#Cc1c(C#N)c(-c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)c1N | CI | 0 |
N#CC1=C(N)N(c2ccccc2)C(c2ccccc2)C1(C#N)C#N | CI | 0 |
Cc1ccccc1N1C(N)=C(C#N)C(C#N)(C#N)C1c1ccccc1 | CI | 0 |
Cc1ccc(N2C(N)=C(C#N)C(C#N)(C#N)C2c2ccccc2)cc1 | CI | 0 |
COc1ccc(N2C(N)=C(C#N)C(C#N)(C#N)C2c2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c(S)cc1Cl | CI | 0 |
Cc1ccc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)[nH]c2c1 | CI | 0 |
Cc1cc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)[nH]c2cc1C | CI | 0 |
Cn1c(NS(=O)(=O)c2ccccc2)nc2ccccc21 | CI | 0 |
COC(=O)c1ccc(CCC2=CC(=O)C=CC2=O)cc1 | CI | 0 |
CC(C)OC(=O)c1ccc(CCC2=CC(=O)C=CC2=O)cc1 | CI | 0 |
COC(=O)c1ccc(CCC2=CC(=O)C(Br)=CC2=O)cc1 | CI | 0 |
CC(C)OC(=O)c1ccc(CCC2=CC(=O)C(Br)=CC2=O)cc1 | CI | 0 |
CCOc1cc2c(cc1O)C(=NO)CC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC12CCC3c4cc(OCC(F)(F)F)c(O)cc4C(=NO)CC3C1CCC2O | CI | 0 |
CCOc1cc2c(cc1O)C(=NN)CC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CCOc1cc2c(cc1O)C(=NOC)CC1C2CCC2(C)C(O)CCC12 | CI | 0 |
Nc1cc2cccc[n+]2c2cccc(Cl)c12.[Cl-] | CI | 0 |
Nc1cc2cccc[n+]2c2cc(Cl)ccc12.[Cl-] | CI | 0 |
Oc1cc2cccc[n+]2c2cccc(Cl)c12.[Cl-] | CI | 0 |
Oc1cc2cccc[n+]2c2cc(Cl)ccc12.[Cl-] | CI | 0 |
O=C(CC(=O)N1N=C(N2CCCCC2)CC1c1ccccc1)Nc1ccccc1 | CI | 0 |
Cc1ccc(NC(=O)CC(=O)N2N=C(N3CCCCC3)CC2c2ccccc2)cc1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N3CCCCC3)CC2c2ccccc2)cc1 | CI | 0 |
O=C(CC(=O)N1N=C(N2CCCCC2)CC1c1ccccc1)Nc1ccc(Cl)cc1 | CI | 0 |
Cn1c2ccccc2n2c(=O)c(-c3ccc(O)cc3)nnc12 | CI | 0 |
Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12 | CI | 0 |
COc1ccc(-c2nnc3[nH]c4ccccc4n3c2=O)cc1 | CI | 0 |
COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 | CI | 0 |
CC(C)OC(=O)NCCn1cc(-c2ccccc2)nn1 | CI | 0 |
C=CN(C=C)C(=O)Cn1cc(-c2ccccc2)nn1 | CI | 0 |
CC(C)(C)CNC(=O)NCn1cc(-c2ccccc2)nn1 | CI | 0 |
COCCOC(=O)NCn1cc(-c2ccccc2)nn1 | CI | 0 |
O=C1c2ccccc2C(=O)N1n1c(Cc2ccc([N+](=O)[O-])cc2)n[nH]c1=O | CI | 0 |
O=C1c2ccccc2C(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
Cc1ccc(Cc2n[nH]c(=O)n2N2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
O=C1c2ccccc2C(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
N#Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1 | CI | 0 |
O=C(O)C1CCCN1C(=O)c1cc(Cl)ccn1 | CI | 0 |
O=C(O)C1CCCN1C(=O)c1ccccn1 | CI | 0 |
COc1ccnc(C(=O)N2CCCC2C(=O)O)c1 | CI | 0 |
N=C1C(=Cc2ccccc2)C(=O)N=C2SC=NN12 | CI | 0 |
N=C1C(=Cc2ccc(F)cc2)C(=O)N=C2SC=NN12 | CI | 0 |
CC1=NN2C(=N)C(=Cc3ccccc3)C(=O)N=C2S1 | CI | 0 |
CC1=NN2C(=N)C(=Cc3ccc(F)cc3)C(=O)N=C2S1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(Nc4ccc(S(N)(=O)=O)cc4)c3c2)cc1 | CM | 1 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c3c2)cc1 | CM | 1 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(Nc4ccc(S(N)(=O)=O)cc4)c3c2)cc1 | CI | 0 |
COC(=O)c1ccccc1CC1Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
O=C(O)c1ccccc1CC1Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
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