smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc2c(c(OC)c1OC)C(=O)C(Br)C2NC(=O)CCCCl | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(O)C2NC(=O)CCCCl | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(OC(=O)CCCCl)C2N.Cl | CI | 0 |
O=C(O)CCc1ccc2c(c1)C(=O)CC2 | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(Br)C2NC(=O)NCCCl | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(O)C2NC(N)=O | CI | 0 |
COC(=O)C1Cc2c(C)cccc2C1=O | CI | 0 |
COC(=O)Cc1cccc2c1CCC2=O | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)CC2N.Cl | CI | 0 |
CCOC(=O)C1(CC=CCBr)Cc2ccccc2C1=O | CI | 0 |
CC1(C)c2ccccc2C(=O)C1(Br)Cc1ccccc1 | CI | 0 |
O=C1c2ccccc2CC1(Br)C(Br)c1ccccc1 | CI | 0 |
CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2C1=O | CI | 0 |
COC(=O)C1(Cc2ccccc2)Cc2ccccc2C1=O | CI | 0 |
CCOC(=O)C1(Cc2ccc(C)cc2)Cc2ccc(C)cc2C1=O | CI | 0 |
COC(=O)c1ccc(C)cc1CC1Cc2cc(C)ccc2C1=O | CI | 0 |
COC(=O)C1(Cc2ccc(C)cc2)Cc2c(C)cccc2C1=O | CI | 0 |
COC(=O)C1(Cc2ccccc2C)Cc2ccc(C)cc2C1=O | CI | 0 |
COC(=O)C1(Cc2cccc(C)c2)Cc2c(C)cccc2C1=O | CI | 0 |
Cc1ccc(C(=O)O)c(CC2Cc3c(C)cccc3C2=O)c1 | CI | 0 |
Cc1cccc2c1CC(Cc1ccccc1C(=O)O)C2=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C(Cc1ccccc1C(=O)O)C2 | CI | 0 |
COC(=O)c1ccc(C)cc1CC1Cc2ccc(C)cc2C1=O | CI | 0 |
COC(=O)c1ccccc1CC1Cc2cccc(C)c2C1=O | CI | 0 |
COC(=O)c1ccc(C)cc1CC1Cc2cccc(C)c2C1=O | CI | 0 |
O=C(O)c1ccccc1CC1Cc2ccccc2C1=O | CI | 0 |
COC(=O)C1(Cc2ccccc2)Cc2c(C)ccc(C)c2C1=O | CI | 0 |
COC(=O)c1c(C)cccc1CC1Cc2c(C)cccc2C1=O | CI | 0 |
Cc1ccc(C)c2c1CC(Cc1ccccc1C(=O)O)C2=O | CI | 0 |
COC(=O)c1ccccc1CC1Cc2c(C)ccc(C)c2C1=O | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccccc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6cccc(C(F)(F)F)c6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(C)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(Cl)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(C#N)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COc1ccc(CN2CC(C)N(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N4)O6)C(C)C2)cc1 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC(C)(C)N(Cc6ccccc6)CC5(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COc1cccc(CN2CC(C)N(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N4)O6)C(C)C2)c1 | CI | 0 |
COc1ccccc1CN1CC(C)N(N=Cc2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N3)O5)C(C)C1 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC(C)N(Cc6ccccc6)C(C)C5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(O)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccccc6C#N)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6cccc(C#N)c6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(C(C)(C)C)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6cccc(O)c6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccccc6O)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc([N+](=O)[O-])cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(NC(C)=O)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COc1cccc(CN2CCN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N4)O6)CC2)c1 | CI | 0 |
Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c2[nH]c2ccccc21 | CI | 0 |
COc1ccc2[nH]c3c4c(ccc3c2c1)C(=O)C=CC4=O | CI | 0 |
COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O | CI | 0 |
Cc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O | CI | 0 |
Cc1cc2c(c3c1c1ccccc1n3C)C(=O)C=CC2=O | CI | 0 |
Cc1cc2c3ccccc3n(C)c2c2c1C(=O)C=CC2=O | CI | 0 |
Cc1cccc2c3ccc4c(c3n(C)c12)C(=O)C=CC4=O | CI | 0 |
COc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O | CI | 0 |
CCCCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | CI | 0 |
COc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)C=CC4=O | CI | 0 |
CCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | CI | 0 |
CC1=CC(=O)c2ccc3c4ccccc4n(C)c3c2C1=O | CI | 0 |
Cn1c2cc(Cl)ccc2c2ccc3c(c21)C(=O)C=CC3=O | CI | 0 |
Cn1c2ccc(Cl)cc2c2ccc3c(c21)C(=O)C=CC3=O | CI | 0 |
Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O | CI | 0 |
CCCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | CI | 0 |
Cc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)C=CC4=O | CI | 0 |
COC(=O)c1c2c(c3c(c1C(=O)OC)c1ccccc1n3C)C(=O)C=CC2=O | CI | 0 |
Cn1c2ccc(F)cc2c2ccc3c(c21)C(=O)C=CC3=O | CI | 0 |
Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12 | CI | 0 |
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
COc1ccc(C(CC(C)=O)c2c(O)c3ccccc3oc2=O)cc1OC | CI | 0 |
COc1ccc2c(O)c(Cc3ccc(OC)c(OC)c3)c(=O)oc2c1 | CI | 0 |
O=c1oc2cccc(O)c2c(O)c1Cc1ccccc1 | CI | 0 |
CCCCN(CCCC)CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
CC(=NN)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=O)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NO)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
C=CCN(CC=C)CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=O)C(CN(CC(C)C)CC(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
COC(=O)NN=C(C)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NNC(=N)N)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CCN(CC)CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CCCCN(C)CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=O)C(CN(C(C)C)C(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NN(C)C)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CNN=C(C)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
CC(=NNC(N)=O)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
[N-]=[N+]=Nc1c(Cc2ccccc2)c(=O)oc2ccccc12 | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1-c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1 | CI | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1-c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1 | CI | 0 |
COc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
Cc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
Cc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | CI | 0 |
CN(C)c1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1 | CI | 0 |
Cc1ccc(-c2c(C#N)c(-c3ccccc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccccc2)cc1 | CI | 0 |
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