smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | 0 |
CC(=O)NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | 0 |
COc1ccccc1NCc1cccc2c(=O)c3ccc(Cl)cc3oc12 | 0 |
COc1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | 0 |
O=c1c2ccc(Cl)cc2oc2c(CSc3ccccc3)cccc12 | 0 |
O=C(O)c1ccccc1SCc1cccc2c(=O)c3ccc(Cl)cc3oc12 | 0 |
CCCNc1c(Cl)cc(Cl)c2[nH]c3ccccc3c(=O)c12 | 0 |
O=c1c2ccccc2[nH]c2c(Cl)cc(Cl)c(NC3CCCCC3)c12 | 0 |
O=c1c2ccccc2[nH]c2c(Cl)cc(Cl)c(N3CCCCC3)c12 | 0 |
CN1CCN(c2c(Cl)cc(Cl)c3[nH]c4ccccc4c(=O)c23)CC1 | 0 |
Nc1nncc2[nH]cnc12 | 0 |
CNc1nncc2[nH]cnc12 | 0 |
CN(C)c1nncc2[nH]cnc12 | 0 |
c1ccc(CNc2nncc3[nH]cnc23)cc1 | 0 |
CN(C)C=Nc1nncc2[nH]cnc12 | 0 |
NNc1nncc2[nH]cnc12 | 0 |
Nc1nncc2[nH]nnc12 | 0 |
CN(C)c1nncc2[nH]nnc12 | 0 |
CN(C)C=Nc1nncc2[nH]nnc12 | 0 |
NNc1nncc2[nH]nnc12 | 0 |
CSc1nncc2[nH]cnc12 | 0 |
O=[N+]([O-])c1ccc(CSc2nncc3nc[nH]c23)cc1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nncc2[nH]cnc12 | 0 |
CSc1nn(C)cc2ncnc1-2 | 0 |
C=CCSc1nn(CC=C)cc2ncnc1-2 | 0 |
O=[N+]([O-])c1ccc(CSc2nn(Cc3ccc([N+](=O)[O-])cc3)cc3ncnc2-3)cc1 | 0 |
Cc1nc2c(=O)n(C)ncc2[nH]1 | 0 |
Cn1ncc2[nH]cnc2c1=S | 0 |
Cc1nc2c(=S)n(C)ncc2[nH]1 | 0 |
CSc1n[n+](C)cc(N)c1N.[I-] | 0 |
Cc1nc2c(O)nncc2[nH]1 | 0 |
Cc1nc2c(S)nncc2[nH]1 | 0 |
CSc1nncc2[nH]c(C)nc12 | 0 |
CSc1nn(C)cc2nc(C)nc1-2 | 0 |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2[N+](=O)[O-])cc1 | 1 |
CC(=O)NS(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)CCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 0 |
N=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=S)Nc1ccccc1 | 0 |
S=C(NC1=NCC(CN2CCN(c3ccccc3)CC2)O1)Nc1ccccc1 | 0 |
O=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=S)Nc1ccccc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)NC1=O | 0 |
COc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)NC1=O | 0 |
N#CCCN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1Br | 0 |
CN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1 | 0 |
O=C(O)CCN(CCC(=O)O)c1ccc(C=C2SC(=S)NC2=O)cc1 | 0 |
O=c1cc(-c2ccccc2)oc2c1ccc1nc3ccccc3c(O)c12 | 0 |
O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1 | 0 |
Cc1ccc(C=Nn2c(-c3ccc(C)cc3)n[nH]c2=O)cc1 | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1Cl | 0 |
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCCNc3c4ccccc4nc4cccc([N+](=O)[O-])c34)c12 | 0 |
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCNc3c4ccccc4nc4cccc([N+](=O)[O-])c34)c12 | 0 |
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCCCNc3c4ccccc4nc4cccc([N+](=O)[O-])c34)c12 | 0 |
S=C(c1c[nH]c2ccccc12)N1CCCCC1 | 0 |
S=C(c1c[nH]c2ccccc12)N1CCOCC1 | 0 |
S=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1 | 0 |
S=C(c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 | 0 |
O=c1oc2ccccc2n1CCCn1c(=O)oc2ccccc21 | 0 |
CCCCN=C(c1ccccc1)N1CCOCC1 | 0 |
Fc1ccc(C(=NCc2ccccc2)N2CCOCC2)cc1 | 0 |
O=C(Cn1c(=O)oc2ccccc21)N(c1ccccc1)c1ccccc1 | 0 |
O=C(CN1CCOCC1)c1ccc2[nH]c(=O)oc2c1 | 0 |
O=C(CN1CCOCC1)c1ccc2c(c1)oc(=O)n2CCN1CCCCC1 | 0 |
CN(C)CCn1c(=O)oc2cc(C(=O)CN3CCOCC3)ccc21 | 0 |
NC(=O)Cn1c(=O)oc2cc(C(=O)CN3CCOCC3)ccc21 | 0 |
O=C(CN1CCOCC1)c1ccc2c(c1)oc(=O)n2CCN1CCOCC1 | 0 |
O=C(Cc1ccccc1)c1ccc2[nH]c(=O)oc2c1 | 0 |
O=C(CN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1 | 0 |
CC(=O)c1ccc2c(c1)oc(=O)n2CCN(C)C | 0 |
O=c1[nH]c2ccc(CC(=S)N3CCOCC3)cc2o1 | 0 |
O=c1[nH]c2ccc(CC(=S)N3CCN(c4ccccc4)CC3)cc2o1 | 0 |
O=c1oc2ccccc2n1CCN1CCCCC1 | 0 |
CC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCCCC1 | 0 |
O=C(CN1CCOCC1)c1ccc2c(c1)oc(=O)n2CCN1CCCC1 | 0 |
O=C(CN1CCCCC1)c1ccc2[nH]c(=O)oc2c1 | 0 |
CC(Cn1c(=O)oc2ccccc21)N(C)C | 0 |
O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1 | 0 |
Cn1c(=O)oc2cc(C(=S)N3CCCCC3)ccc21 | 0 |
Cn1c(=O)sc2cc(C(=S)N3CCOCC3)ccc21 | 0 |
Cn1c(=O)oc2cc(C(=S)N3CCC(Cc4ccccc4)CC3)ccc21 | 0 |
Cn1c(=O)sc2cc(C(=S)N3CCCCC3)ccc21 | 0 |
Cn1c(=O)sc2cc(C(=S)N3CCN(c4ccccc4)CC3)ccc21 | 1 |
Cn1c(=O)sc2cc(C(=S)N3CCC(Cc4ccccc4)CC3)ccc21 | 0 |
O=c1[nH]c2ccc(CC(=S)N3CCOCC3)cc2s1 | 0 |
O=c1[nH]c2ccc(CC(=S)N3CCCCC3)cc2s1 | 0 |
O=C(O)c1ccc2[nH]c(=O)oc2c1 | 0 |
O=c1[nH]c2ccc(CC(=S)N3CCN(c4ccccc4)CC3)cc2s1 | 1 |
O=Cc1ccc2[nH]c(=O)oc2c1 | 0 |
N#Cc1nc(C2CCC(=O)O2)oc1N | 0 |
CC(=O)Nc1oc(C)nc1C#N | 0 |
N#Cc1nc(-c2ccccc2O)oc1N | 0 |
N#Cc1nc(C2SCCCS2)oc1N | 0 |
CCCCCCCCCCCCCCCCCc1nc(C#N)c(N)o1 | 0 |
N#Cc1nc(C(=O)c2ccccc2)oc1N | 0 |
N#Cc1nc(-c2cnccn2)oc1N | 0 |
N#Cc1nc(C=Cc2cccs2)oc1N | 0 |
N#Cc1nc(Cc2cccs2)oc1N | 0 |
N#Cc1nc(-c2ccsc2)oc1N | 0 |
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