smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1=NC(=Cc2ccc(-c3ccccc3)cc2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccc(F)cc2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccccc2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccc(Cl)cc2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccc(Br)cc2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccccc2C)C(=O)O1 | 0 |
CC1=NC(=Cc2cccc(F)c2)C(=O)O1 | 0 |
CC1=NC(=Cc2cccc(Cl)c2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccccc2F)C(=O)O1 | 0 |
CC1=NC(=Cc2cccc(Br)c2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccccc2Cl)C(=O)O1 | 0 |
CC1=NC(=Cc2cccc(C#N)c2)C(=O)O1 | 0 |
CC1=NC(=Cc2ccccc2Br)C(=O)O1 | 0 |
CC1=NC(=Cc2ccc(C#N)cc2)C(=O)O1 | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1 | 0 |
CN(C)c1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1 | 0 |
CCOC(=O)C(=Cc1ccc(OC)cc1)C(=O)c1ccccc1 | 0 |
COc1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1 | 0 |
CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)c1ccccc1 | 0 |
Cc1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1 | 0 |
CCOC(=O)C(=Cc1ccc(F)cc1)C(=O)c1ccccc1 | 0 |
O=C(C(=Cc1ccc(F)cc1)c1ccccc1)c1ccccc1 | 0 |
COc1ccccc1C=C(C(=O)c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccccc1)C(=O)c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)c1ccccc1 | 0 |
O=C(C(=Cc1ccc(Br)cc1)c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)C(=O)c1ccccc1 | 0 |
O=C(C(=Cc1cccc(Cl)c1)c1ccccc1)c1ccccc1 | 0 |
O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1 | 0 |
N#Cc1cccc(C=C(C(=O)c2ccccc2)c2ccccc2)c1 | 0 |
O=C(C(=Cc1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 | 0 |
O=C(C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1 | 0 |
CC(=O)N1CCSC(C(=O)Nc2ccccc2)=C1C | 0 |
CC(C)C1COC2CCC(=O)N21 | 0 |
COC(Cc1ccccc1)NC(=O)C12CCCCC1C=Cc1ccccc12 | 0 |
CC(=Nc1ccccc1S)c1c(O)ccc2c(C)cc(=O)oc12 | 0 |
CC(=Nc1ccccc1C(=O)O)c1c(O)ccc2c(C)cc(=O)oc12 | 0 |
O=C(C=Nc1ccccc1C(=O)O)c1ccco1 | 0 |
O=C(C=Nc1ccccc1S)c1cccs1 | 0 |
O=C1[OH+][Cu-5]234([O+]=C(c5ccco5)C=[N+]2c2ccccc21)[O+]=C(c1ccco1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
O=C1[OH+][Ni-4]234([O+]=C(c5ccco5)C=[N+]2c2ccccc21)[O+]=C(c1ccco1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
O=C1[OH+][Co-4]234([O+]=C(c5ccco5)C=[N+]2c2ccccc21)[O+]=C(c1ccco1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
O=C1[OH+][Zn-4]234([O+]=C(c5ccco5)C=[N+]2c2ccccc21)[O+]=C(c1ccco1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
C1=[N+]2c3ccccc3[SH+][Cu-5]234([O+]=C1c1cccs1)[O+]=C(c1cccs1)C=[N+]3c1ccccc1[SH+]4 | 0 |
C1=[N+]2c3ccccc3[SH+][Co-4]234([O+]=C1c1cccs1)[O+]=C(c1cccs1)C=[N+]3c1ccccc1[SH+]4 | 0 |
CC1=[N+]2c3ccccc3[SH+][Cu-3]2(O)[OH+]c2ccc3c(C)cc(=O)oc3c21 | 0 |
CC1=[N+]2c3ccccc3[SH+][Ni-2]2(O)[OH+]c2ccc3c(C)cc(=O)oc3c21 | 0 |
CC1=[N+]2c3ccccc3C(=O)[OH+][Cu-3]2(O)[OH+]c2ccc3c(C)cc(=O)oc3c21 | 0 |
CC1=[N+]2c3ccccc3C(=O)[OH+][Ni-2]2(O)[OH+]c2ccc3c(C)cc(=O)oc3c21 | 0 |
CC1=[N+]2c3ccccc3[SH+][Co-4]2(O)(O)(O)[OH+]c2ccc3c(C)cc(=O)oc3c21 | 0 |
CC1=[N+]2c3ccccc3C(=O)[OH+][Co-4]2(O)(O)(O)[OH+]c2ccc3c(C)cc(=O)oc3c21 | 0 |
CC1=[N+]2c3ccccc3C(=O)[OH+][Zn-4]2(O)(O)(O)[OH+]c2ccc3c(C)cc(=O)oc3c21 | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(Cl)cc1)C1C(=O)N(c2ccc(Cl)cc2)C(=O)C31 | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(Br)cc1)C1C(=O)N(c2ccc(Br)cc2)C(=O)C31 | 0 |
COc1cccc(N2C(=O)C3C4C=C5c6ccccc6N(c6ccccc6)C5(C3C2=O)C2C(=O)N(c3cccc(OC)c3)C(=O)C42)c1 | 0 |
CN1C(=O)C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C1=O)C1C(=O)N(C)C(=O)C31 | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C(Cl)=Cc1ccccc1 | 0 |
Cc1cccc2c1N(C(=O)C=CC(=O)O)C(c1c(C)[nH]c3ccccc13)C2 | 0 |
CC(=O)Oc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])c(C(Cl)=Cc3ccccc3)cc12 | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c(C(Cl)C(Cl)c2ccccc2)cc1C(Cl)C(Cl)c1ccccc1 | 0 |
O=[N+]([O-])c1ccc(C(Cl)=Cc2ccc(C=C(Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | 0 |
O=[N+]([O-])c1ccc(C(Cl)C(Cl)c2ccc(C(Cl)C(Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | 0 |
O=C1C2C=CC(C2)C(c2ccc(O)cc2)N1O | 0 |
O=C1NC(c2ccc(O)cc2)C2CCC1C2 | 0 |
COC(=O)C1=C(C(=O)OC)C23CC1C1C(C(=O)OC)=C(C(=O)OC)C12C1C=CC3C2C(=O)OC(=O)C21 | 0 |
Cc1cc2c(c3c1c1ccccc1n3C)C(=O)c1ccccc1C2=O | 0 |
COC(=O)C1=C(C(=O)OC)C2(C)Nc3ccccc3C2=C(c2ccccc2)C1 | 0 |
CC12Nc3ccccc3C1=C(c1ccccc1)CC1C(=O)OC(=O)C12 | 0 |
COC(=O)C12CC(c3ccccc31)C1C(=O)OC(=O)C12 | 0 |
COC(=O)C1=C(C(=O)OC)C23C=CC=CC24C(C(=O)OC)=C(C(=O)OC)C4C1C3 | 0 |
[O-][n+]1c(-c2ccccc2)oc2ccccc21 | 0 |
CC1(C)Oc2ccccc2[N+]([O-])=C1c1ccccc1 | 0 |
[O-][N+]1=C(c2ccccc2)COc2ccccc21 | 0 |
O=c1c(O)c(-c2ccccc2)n(O)c2ccc(Cl)cc12 | 0 |
COc1ccc(C2NC(c3ccc(OC)cc3)C(C)C(=O)C2C)cc1 | 0 |
O=C(O)CC1C(=O)OC2C(COC(=O)c3cc(O)c(O)c(O)c3)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c4c3C1C(O)C(=O)O4)C2OC(=O)c1cc(O)c(O)c(O)c1 | 1 |
O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O | 1 |
O=C1OC2C(O)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O | 1 |
O=C1OC(C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)OCC2O)C2OC(=O)c3c(c(O)c(O)c(O)c3C2O)-c2c1cc(O)c(O)c2O | 1 |
O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 0 |
CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 | 0 |
Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 | 0 |
O=C1NC(=O)C(=Cc2ccc(-c3ccccc3)cc2)C(=O)N1 | 0 |
Cc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 | 0 |
O=C1NC(=O)C(=Cc2ccc(F)cc2)C(=O)N1 | 0 |
COc1ccccc1C=C1C(=O)NC(=O)NC1=O | 0 |
O=C1NC(=O)C(=Cc2ccccc2)C(=O)N1 | 0 |
COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 | 0 |
O=C1NC(=O)C(=Cc2ccc(Cl)cc2)C(=O)N1 | 0 |
Cc1ccccc1C=C1C(=O)NC(=O)NC1=O | 0 |
O=C1NC(=O)C(=Cc2cccc(F)c2)C(=O)N1 | 0 |
O=C1NC(=O)C(=Cc2cccc(Cl)c2)C(=O)N1 | 0 |
O=C1NC(=O)C(=Cc2ccccc2F)C(=O)N1 | 0 |
O=C1NC(=O)C(=Cc2cccc(Br)c2)C(=O)N1 | 0 |
O=C1NC(=O)C(=Cc2ccccc2Cl)C(=O)N1 | 0 |
N#Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 | 0 |
O=C1NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1 | 0 |
O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1 | 0 |
CN(C)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 | 0 |
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