smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC=C(C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2 | CI | 0 |
CC=C(C)c1cc(OC)c(C)c2c1C(=O)Oc1c(C)c(O)c(Cl)c(C(C)=CC)c1O2 | CI | 0 |
COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2 | CI | 0 |
COc1c(C)c2c(c(C)c1Cl)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2 | CI | 0 |
CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CC(=O)CCCCC)c1O2 | CI | 0 |
COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2 | CM | 1 |
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2 | CI | 0 |
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 | CI | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | CI | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | CI | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)CCC(=O)O | CI | 0 |
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | CI | 0 |
NC(=O)CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | CI | 0 |
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)C=CC(=O)O | CI | 0 |
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | CI | 0 |
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)C=CC(=O)O | CI | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 | CI | 0 |
FC(F)(F)c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2 | CI | 0 |
O=C(O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O | CI | 0 |
O=c1ccc(=O)n(-c2ccccc2)[nH]1 | CI | 0 |
O=c1cc(Cl)c(=O)n(-c2ccccc2)[nH]1 | CI | 0 |
O=c1[nH]n(-c2ccccc2)c(=O)cc1Cl | CI | 0 |
O=c1ccc(=O)n(-c2ccc(Br)cc2)[nH]1 | CI | 0 |
O=c1ccc(=O)n(-c2ccc(Cl)cc2)[nH]1 | CI | 0 |
CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O | CI | 0 |
N#Cc1cccc(-n2[nH]c(=O)ccc2=O)c1 | CI | 0 |
CCOC(=O)c1ccc(-n2[nH]c(=O)ccc2=O)cc1 | CI | 0 |
NNc1c(Cl)c(=O)n(-c2ccccc2)[nH]c1=O | CI | 0 |
CC(=O)N1C(=O)C(=O)c2ccccc21 | CI | 0 |
CN(CC(O)C(O)C(O)C(O)CO)CN1C(=O)C(=O)c2ccccc21 | CI | 0 |
Cc1cc2c(cc1C)C(=O)C(=O)N2 | CI | 0 |
CCN(CC)CN1C(=O)C(=O)c2ccccc21 | CI | 0 |
O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21 | CI | 0 |
CCOC(=O)CN1C(=O)C(=O)c2ccccc21 | CI | 0 |
CC(=O)N1C(=O)C(=O)c2cc(Cl)ccc21 | CI | 0 |
O=C1Nc2cc(F)ccc2C1=O | CI | 0 |
O=C1Nc2c(ccc(Cl)c2I)C1=O | CI | 0 |
O=C1Nc2ccc(Cl)c(I)c2C1=O | CI | 0 |
Oc1ncnc2[nH]ncc12 | CI | 0 |
Cc1nc(N)c2cnn(C)c2n1 | CI | 0 |
CCCCCCCCSc1ncnc2[nH]ncc12 | CI | 0 |
CN(N)c1ncnc2c1cnn2C | CI | 0 |
CNNc1ncnc2c1cnn2C | CI | 0 |
Cn1ncc2c(O)ncnc21 | CI | 0 |
CS(=O)(=O)c1n[nH]c2nc(O)nc(O)c12 | CI | 0 |
CSc1ncnc2c1cnn2CCCCO | CI | 0 |
CNc1ncnc2c1cnn2CCCCO | CI | 0 |
CSc1nc(S)nc2[nH]nc(C)c12 | CI | 0 |
c1ccc2nsnc2c1 | CI | 0 |
Clc1ccc2nsnc2c1 | CI | 0 |
O=[N+]([O-])c1ccc2nsnc2c1 | CI | 0 |
O=[N+]([O-])c1c(Cl)ccc2nsnc12 | CI | 0 |
Cc1ccc2nsnc2c1[N+](=O)[O-] | CI | 0 |
Cc1cc(Br)c2nsnc2c1[N+](=O)[O-] | CI | 0 |
COc1cc(Br)c2nsnc2c1 | CI | 0 |
N=C(N)SCc1ccc2nsnc2c1 | CI | 0 |
O=[N+]([O-])c1cccc2nsnc12 | CI | 0 |
CI.CN(C)C=Nc1cccc2nsnc12 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(Cl)c1 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1ccc(Cl)cc1 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccccc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1 | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)cc1 | CI | 0 |
CC(=O)Nc1cccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)c1 | CI | 0 |
COc1ccc(NC(C)=O)cc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cc(Cl)ccc1Cl | CI | 0 |
Nc1ccccc1C(=O)NNC(=O)c1ccccc1N | CI | 0 |
O=C(NNC(=O)c1ccccc1O)c1ccccc1O | CI | 0 |
Nc1ccccc1C(=O)NNC(=O)c1ccccc1O | CI | 0 |
O=C(NNC(=O)c1ccccc1O)c1ccc(O)cc1 | CI | 0 |
O=C(NNC(=O)c1ccccc1O)c1cccc(Br)c1 | CI | 0 |
O=C(NNC(=O)c1ccccc1Cl)c1ccccc1O | CI | 0 |
O=C(NNC(=O)c1ccccc1Cl)c1ccccc1Cl | CI | 0 |
O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(NNC(=O)c1ccccc1S)c1ccccc1S | CM | 1 |
O=C(NNC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 | CI | 0 |
Cc1cccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 | CI | 0 |
Cc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 | CI | 0 |
O=C(NNC(=S)Nc1cccc(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12 | CI | 0 |
O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12 | CI | 0 |
COc1ccccc1NC(=S)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12 | CI | 0 |
COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 | CI | 0 |
O=C(NNC(=S)Nc1ccc(Br)cc1)c1cc(-c2ccccc2)nc2ccccc12 | CI | 0 |
Cc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1C | CI | 0 |
O=c1c2cc(S(=O)(=O)Nc3ccccc3)ccc2ncn1NS(=O)(=O)c1ccccc1 | CI | 0 |
COc1ccccc1NS(=O)(=O)c1ccc2ncn(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)c2c1 | CI | 0 |
COc1ccc(NS(=O)(=O)c2ccc3ncn(NS(=O)(=O)c4ccc(I)cc4)c(=O)c3c2)cc1 | CI | 0 |
O=c1c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2ncn1NS(=O)(=O)c1ccc(Br)cc1 | CI | 0 |
Cc1ccccc1S(=O)(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O | CI | 0 |
Cc1ccc(C(=O)O)cc1S(=O)(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1=O | CI | 0 |
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3nc(C)n(NS(=O)(=O)c4ccc(NC(C)=O)cc4)c(=O)c3c2)cc1 | CI | 0 |
CC(=O)c1ccccc1NS(=O)(=O)c1ccc2nc(C)n(NS(=O)(=O)c3ccccc3C(C)=O)c(=O)c2c1 | CI | 0 |
COc1ccc(OC)c(NS(=O)(=O)c2ccc3nc(C)n(NS(=O)(=O)c4cc(OC)ccc4OC)c(=O)c3c2)c1 | CI | 0 |
CN1C(=O)C(O)CC1c1ccccc1 | CI | 0 |
CN1C(=O)C(O)CC1c1ccc(F)cc1 | CI | 0 |
CCOC(=O)CC1C(O)C(=O)N(C)C1c1ccccc1 | CI | 0 |
COc1ccc(NC(C)=O)cc1C1CCC(=O)N1 | CI | 0 |
CN1C(=O)C(O)CC1c1ccccc1F | CI | 0 |
CN1C(=O)C(O)CC1c1cccc(F)c1 | CI | 0 |
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