smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Clc1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1 | CI | 0 |
Clc1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | CI | 0 |
O=[N+]([O-])c1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1 | CI | 0 |
O=[N+]([O-])c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | CI | 0 |
CCN(CC)c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | CI | 0 |
COc1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1OC | CI | 0 |
COc1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c(OC)c1 | CI | 0 |
CCC(O)(Cc1ccccc1)C(C(=O)O)c1ccccc1 | CI | 0 |
CC(C)(Cc1ccccc1)Cc1cc(O)ccc1O | CM | 1 |
Cc1ccc(CC(Cc2ccccc2C)C(=O)O)c(C(=O)O)c1 | CI | 0 |
Cc1cccc(CC(Cc2ccc(C)cc2C(=O)O)C(=O)O)c1 | CI | 0 |
Cc1cccc(CC(Cc2c(C)cccc2C(=O)O)C(=O)O)c1 | CI | 0 |
COC(=O)c1cc(C)ccc1CC(Cc1ccccc1C)C(=O)OC | CI | 0 |
COC(=O)c1cc(C)ccc1CC(Cc1cccc(C)c1)C(=O)OC | CI | 0 |
COC(=O)c1ccccc1CC(Cc1ccccc1)C(=O)OC | CI | 0 |
Cc1ccc(CC(Cc2ccc(C)cc2C(=O)O)C(=O)O)cc1 | CI | 0 |
O=C(O)c1ccccc1CC(Cc1ccccc1)C(=O)O.[KH] | CI | 0 |
C=CCC1C(=O)CC2(C)C(CC=C)C(=O)CC12C | CI | 0 |
C=CCC1C(=O)CC2(C)CC(=O)C(CC=C)C12C | CI | 0 |
COC(=O)C1C(=O)C(C(=O)OC)C2C(C(=O)OC)C(=O)C(C(=O)OC)C12 | CM | 1 |
CC(C)(C)OC(=O)C1C(=O)C(C(=O)OC(C)(C)C)C2(C)C(C(=O)OC(C)(C)C)C(=O)C(C(=O)OC(C)(C)C)C12C | CI | 0 |
COC(=O)C1C(=O)C(C(=O)OC)C2(C)C(C(=O)OC)C(=O)C(C(=O)OC)C12 | CI | 0 |
CCCC12C(C(=O)OC)C(=O)C(C(=O)OC)C1(C)C(C(=O)OC)C(=O)C2C(=O)OC | CI | 0 |
CC12C(C(=O)O)C(=O)C(C(=O)O)C1(C)C(C(=O)O)C(=O)C2C(=O)O | CI | 0 |
CC12CC(=O)CC1(C)CC(=O)C2 | CI | 0 |
COC(=O)C1C(=O)C(C(=O)OC)C2(C)C(C(=O)OC)C(=O)C(C(=O)OC)C12C | CI | 0 |
COC(=O)C1C(=O)CC2C(C(=O)OC)C(=O)CC12 | CI | 0 |
Cl.Oc1nc(-c2ccccc2)nc2ccc(Cl)cc12 | CI | 0 |
O=[N+]([O-])c1ccc(-c2nc(O)c3cc(Cl)ccc3n2)cc1 | CI | 0 |
COc1ccc(-c2nc(O)c3cc([N+](=O)[O-])ccc3n2)cc1 | CI | 0 |
Clc1ccc2c(Cl)nc(-c3ccccc3)nc2c1 | CI | 0 |
Clc1ccc2nc(-c3ccccc3)nc(Cl)c2c1 | CI | 0 |
NC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 | CI | 0 |
O=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12.[NaH] | CI | 0 |
COC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Cl)cc12 | CI | 0 |
Oc1nc(-c2ccccc2)nc2cc(Cl)ccc12 | CI | 0 |
COC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 | CI | 0 |
Cc1[nH]c2c(C)cccc2c1C1Cc2ccccc2N1.Cl | CI | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1.Cl | CI | 0 |
Cc1cccc2c1NC(c1c(C)[nH]c3ccccc13)C2.Cl | CI | 0 |
Cc1c(C2Cc3ccccc3N2)c2ccccc2n1C.Cl | CI | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C=CC(=O)O | CI | 0 |
Cc1c(C2Cc3ccccc3N2C(=O)C=CC(=O)O)c2ccccc2n1C | CI | 0 |
O=C(O)CCC(=O)N1c2ccccc2CC1c1c[nH]c2ccccc12 | CI | 0 |
CC=C(C)C(=O)N1c2ccccc2CC1c1c(C)[nH]c2ccccc12 | CI | 0 |
Cc1ccc2c(C3Cc4ccccc4N3C(=O)C=CC(=O)O)c(C)[nH]c2c1 | CI | 0 |
Cc1cccc2c1N(C(=O)C=CC(=O)O)C(c1c(C)[nH]c3ccccc13)C2 | CI | 0 |
COC(OC)C(C)C(O)C(C)(O)C1OC(C)(C)OC(C(C)C=C(C)C)C1C | CI | 0 |
COC(=O)C=C(C)C=CC1OC(C)OCC1O | CI | 0 |
CC1(C)OCC(CO)(CO)CO1 | CI | 0 |
CC1(CO)COC(C)(C)OC1 | CI | 0 |
CC1(C)OC(C#N)CC(CCl)O1 | CI | 0 |
CC(C)[Si](OCC1CC(C#N)OC(C)(C)O1)(C(C)C)C(C)C | CI | 0 |
COC(=O)C1C(C(C)C)OC(C(C)C)OC1C(F)(F)F | CI | 0 |
O=[N+]([O-])C1([N+](=O)[O-])COCOC1 | CI | 0 |
CC(C)C1OCC(CO)CO1 | CI | 0 |
CCOC(=O)C1(C(=O)OCC)COC(C)(C)OC1 | CI | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=NNC(=O)NN)C2=O)c1 | CI | 0 |
NNC(=O)NN=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C(=O)C1c1nc2ccccc2s1 | CI | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NNC(=O)NN)C1=O | CI | 0 |
N#CCC(=O)NN=C1C(=O)N(c2cc(Cl)ccc2Cl)C(=O)C(=O)C1c1nc2ccccc2s1 | CI | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NN)C1=O | CI | 0 |
N#CCC(=O)NN=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2s1 | CI | 0 |
Cc1cccc(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=NNC(=S)NN)C2=O)c1C | CI | 0 |
NC(=S)NN=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)C1c1nc2ccccc2s1 | CI | 0 |
NN=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2s1 | CI | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=NN)C2=O)c1 | CI | 0 |
N#CC(C(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(NC(=O)CCC(=O)C(C#N)c2ccccc2)cc1C | CI | 0 |
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
N#CC(N)(C(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 | CI | 0 |
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)cc1)c1ccccc1Cl | CI | 0 |
N#CC(C(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 | CI | 0 |
Cc1ccc(NC(=O)CCC(=O)C(C#N)c2ccc(Cl)cc2)cc1C | CI | 0 |
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 | CI | 0 |
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 | CI | 0 |
N#CC(C(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccccc1 | CI | 0 |
N#CC(C(=O)C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 | CI | 0 |
N#CC(C(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
CCc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1Cl | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C(C#N)c1ccccc1Cl | CI | 0 |
Cc1ccccc1NC(=O)C(=O)C(C#N)c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(NC(=O)C(=O)C(C#N)c2ccccc2C)cc1C | CI | 0 |
Cc1ccccc1C(C#N)C(=O)C(=O)Nc1cccc(Cl)c1 | CI | 0 |
Cc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1C | CI | 0 |
N#CC(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 | CI | 0 |
CC(=O)c1cccc(NC(=O)C(=O)C(C(=O)NN)c2ccccc2)c1 | CI | 0 |
COc1nc(NC2OCC(O)C(O)C2O)cc(=O)n1C | CI | 0 |
COc1nc(NC2OC(CO)C(O)C(O)C2O)cc(=O)n1C | CI | 0 |
CSc1nc(NC2OCC(O)C(O)C2O)cc(=O)n1C | CI | 0 |
CSc1nc(NC2OC(CO)C(O)C(O)C2O)cc(=O)n1C | CI | 0 |
CSc1nc(NC2OCC(O)C(O)C2O)c(N)c(=O)n1C | CI | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=C(C)C(C)=O)c(=O)n1C | CI | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=C(C)C(C)=O)c(=O)n1C | CI | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(C(=O)CCl)c(=O)n1C | CI | 0 |
COc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(C(=O)CCl)c(=O)n1C | CI | 0 |
CCCCNc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=O)c(=O)n1C | CI | 0 |
COC(=O)c1ncn(Cc2ccccc2)c1N | CI | 0 |
N#Cc1ncn(Cc2ccccc2)c1N | CI | 0 |
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