smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(C)c(NC(=O)c2ncc3ccccn23)c(C)c1 | {
"ESOL (logS)": -5.000398400000001,
"LogP": 3.5118600000000013,
"Molecular Weight": 279.343,
"QED": 0.7799263549139703
} | C17H17N3O | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc2ccccn12', ['6', '14']]] |
CN1CCN(C(=O)[C@](F)(Cc2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -6.4986760000000015,
"LogP": 2.868100000000001,
"Molecular Weight": 326.4150000000001,
"QED": 0.8624623674431985
} | C20H23FN2O | ['[5*]N1CCN(C)CC1', '[1*]C(=O)[C@]([8*])(F)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@]([8*])(F)C[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)[C@]([8*])(F)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)[C@]([8*])(F)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc2c(c1)CN(Cc1ccoc1)CC2)c1ccncc1 | {
"ESOL (logS)": -6.732700200000001,
"LogP": 3.4852000000000025,
"Molecular Weight": 333.39099999999996,
"QED": 0.7939479654329397
} | C20H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', '[4*]C[8*]', '[16*]c1ccoc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCc2ccc([16*])cc2C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1 | {
"ESOL (logS)": -4.528315,
"LogP": 0.7636999999999999,
"Molecular Weight": 286.32,
"QED": 0.7109195537659464
} | C12H10N6OS | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', '[14*]c1ccccn1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', ['11', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[14*]c1ccccn1', ['14', '14']]] |
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O | {
"ESOL (logS)": -6.323083400000024,
"LogP": -18.28059999999997,
"Molecular Weight": 1457.397000000001,
"QED": 0.02622073502108119
} | C42H84N14O36S3 | ['[5*]NC', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@@H](O)[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@](O)(C=O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]1N=C(N)N', '[8*]CO', '[5*]NC', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@@H](O)[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O... | [['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@@H](O)[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@](O)(C=O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@H](O)[C@@H](O)[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@](O)(C=O)[C@H]1[15*]', ['3',... |
O=C(Nc1nnc(C2CCCCC2)o1)c1cc2ccccc2oc1=O | {
"ESOL (logS)": -5.891856200000001,
"LogP": 3.4760000000000018,
"Molecular Weight": 339.35100000000006,
"QED": 0.7336349537918738
} | C18H17N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[15*]C1CCCCC1', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CCCCC1', ['14', '15']]] |
COc1ccc(CCC(C)NC(=O)C(C)n2cc(Cl)cn2)cc1 | {
"ESOL (logS)": -8.815645,
"LogP": 3.2436000000000016,
"Molecular Weight": 335.83500000000004,
"QED": 0.8446867568515953
} | C17H22ClN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)CC[8*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[4*]C(C)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#C/N=C(\NCCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1 | {
"ESOL (logS)": -7.999659200000001,
"LogP": 2.7645800000000005,
"Molecular Weight": 382.8990000000001,
"QED": 0.35989967595437206
} | C20H23ClN6 | ['[5*]N/C(=N\\C#N)c1ccccn1', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[4*]CCC[4*]', '[5*]N/C(=N\\C#N)c1ccccn1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']]] |
O=C(CC1C(=O)NCCN1C1CCCC1)NCc1cccc(OC(F)(F)F)c1 | {
"ESOL (logS)": -7.831095599999999,
"LogP": 2.3344999999999994,
"Molecular Weight": 399.413,
"QED": 0.7704916729483058
} | C19H24F3N3O3 | ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCNC(=O)C1[13*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)(C)c1cc(C(=O)NOCCCCCC(=O)NO)cc(C(C)(C)C)c1 | {
"ESOL (logS)": -10.1703246,
"LogP": 4.008800000000003,
"Molecular Weight": 378.51300000000003,
"QED": 0.36227425729287394
} | C21H34N2O4 | ['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', '[3*]ONC([6*])=O', '[4*]CCCCCC(=O)NO', '[8*]C(C)(C)C'] | [['[3*]ONC([6*])=O', '[4*]CCCCCC(=O)NO', ['3', '4']], ['[3*]ONC([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
COc1ccc(OC)c(NC2=C(c3ccccc3)C(=O)c3ccccc32)c1 | {
"ESOL (logS)": -8.500650800000003,
"LogP": 4.880500000000004,
"Molecular Weight": 357.4090000000001,
"QED": 0.7068675386245724
} | C23H19NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]NC1=C(c2ccccc2)C(=O)c2ccccc21'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC1=C(c2ccccc2)C(=O)c2ccccc21', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
O=S(=O)([N-]c1cc(-n2cnnn2)ccc1F)c1cccc2nsnc12 | {
"ESOL (logS)": -5.9256696,
"LogP": 2.2001999999999997,
"Molecular Weight": 376.37800000000004,
"QED": 0.5355904144859999
} | C13H7FN7O2S2- | ['[12*]S(=O)(=O)c1cccc2nsnc12', '[5*][N-][5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cnnn1'] | [['[5*][N-][5*]', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[5*][N-][5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
CCC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1 | {
"ESOL (logS)": -5.5581748000000015,
"LogP": 3.1704000000000017,
"Molecular Weight": 295.29400000000004,
"QED": 0.5480555048130354
} | C17H13NO4 | ['[1*]C(=O)CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2c(=O)o1'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1nc2ccccc2c(=O)o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
OC[C@@]12CCCN1C[C@@H](O)[C@@H](O)[C@@H]2O | {
"ESOL (logS)": 0.07087639999999906,
"LogP": -2.090399999999999,
"Molecular Weight": 203.23800000000003,
"QED": 0.392573897139322
} | C9H17NO4 | ['[8*]CO', '[15*][C@@]12CCCN1C[C@@H](O)[C@@H](O)[C@@H]2O'] | [['[8*]CO', '[15*][C@@]12CCCN1C[C@@H](O)[C@@H](O)[C@@H]2O', ['8', '13']]] |
CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1 | {
"ESOL (logS)": -9.801657000000002,
"LogP": 3.9410000000000025,
"Molecular Weight": 466.58500000000015,
"QED": 0.18657857440732395
} | C20H26N4O5S2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[8*]C/N=C(\\S)N(O)C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C/N=C(\\S)N(O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C/N=C(\\S)N(O)C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCCO)nn1 | {
"ESOL (logS)": -10.557442400000003,
"LogP": 2.657600000000001,
"Molecular Weight": 533.4120000000003,
"QED": 0.3301603666385888
} | C20H21BrN8O3S | ['[9*]n1c([14*])nc2c(N)ncnc21', '[11*]S[11*]', '[16*]c1cc2c(cc1Br)OCO2', '[8*]CCC[8*]', '[9*]n1cc([14*])nn1', '[8*]CCCO'] | [['[8*]CCC[8*]', '[9*]n1c([14*])nc2c(N)ncnc21', ['8', '9']], ['[8*]CCCO', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(N)ncnc21', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc2c(cc1Br)OCO2', ['11', '16']]] |
CCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1 | {
"ESOL (logS)": -9.794422,
"LogP": 2.8675000000000006,
"Molecular Weight": 346.43500000000006,
"QED": 0.5995612001384325
} | C17H26N6O2 | ['[4*]CCCCC', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[15*]C1CCCC1', '[8*]CC(=O)O'] | [['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CC(=O)O', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']]] |
COc1ccc(CNC(=O)c2oc(C)cc(=S)c2O)cc1 | {
"ESOL (logS)": -6.097078300000001,
"LogP": 2.961710000000001,
"Molecular Weight": 305.355,
"QED": 0.8497550028977944
} | C15H15NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc(C)cc(=S)c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc(C)cc(=S)c1O', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCc1nccc(C2CCCN(Cc3nnnn3C3CC3)C2)n1 | {
"ESOL (logS)": -6.6284496,
"LogP": 1.3239999999999998,
"Molecular Weight": 329.4080000000001,
"QED": 0.7903053059178788
} | C16H23N7O | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[14*]c1ccnc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(F)c1 | {
"ESOL (logS)": -6.105090000000001,
"LogP": 2.861300000000001,
"Molecular Weight": 306.205,
"QED": 0.3712522626299095
} | C13H7FN2O6 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CCCC1CCN(CCCCC(=O)c2cc(Cl)c(N)cc2OCc2cc(OC)cc(OC)c2)CC1 | {
"ESOL (logS)": -16.138719600000005,
"LogP": 6.383500000000007,
"Molecular Weight": 503.08300000000037,
"QED": 0.19435285618973458
} | C28H39ClN2O4 | ['[8*]CCC', '[5*]N1CCC([15*])CC1', '[4*]CCCCC([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCCCC([6*])=O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCCC([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', [... |
CCC[C@H]1[C@@H](OC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -5.5503108,
"LogP": 1.1909999999999996,
"Molecular Weight": 288.38399999999996,
"QED": 0.708030465294766
} | C15H28O5 | ['[8*]CCC', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*]C1CCCCC1', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['8', '13']], ['[8*]CCC', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['8', '15']]] |
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 | {
"ESOL (logS)": -8.755697600000001,
"LogP": 1.8258999999999999,
"Molecular Weight": 491.51300000000026,
"QED": 0.5965830791552766
} | C19H20F3N3O5S2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', '[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1ccc([14*])s1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']]... |
CCCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C | {
"ESOL (logS)": -11.494137200000004,
"LogP": 6.058420000000005,
"Molecular Weight": 362.47300000000007,
"QED": 0.39084703257738007
} | C23H26N2O2 | ['[6*]C(=O)CCCCC', '[16*]c1cnc2c([16*])cccc2c1[16*]', '[3*]OC', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1cnc2c([16*])cccc2c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cnc2c([16*])cccc2c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[6*]C(=O)CCCCC', '[16*]c1cnc2c([16*])cccc2c1[16*]', ['6', '16']]] |
CCC(C)Nc1ncnc(Nc2ccccc2F)c1N | {
"ESOL (logS)": -6.7047492,
"LogP": 3.1519000000000004,
"Molecular Weight": 275.3310000000001,
"QED": 0.7811545291855901
} | C14H18FN5 | ['[4*]C(C)CC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
Cc1ncc2nccn2c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F | {
"ESOL (logS)": -6.734881400000001,
"LogP": 4.512420000000002,
"Molecular Weight": 359.36400000000003,
"QED": 0.5144802100058176
} | C20H14FN5O | ['[14*]c1c(C)ncc2nccn12', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[14*]c1nccc2[nH]ccc12'] | [['[3*]O[3*]', '[14*]c1nccc2[nH]ccc12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[14*]c1c(C)ncc2nccn12', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
Fc1ccc2c(c1)C1OCCC1C(c1ccco1)N2 | {
"ESOL (logS)": -4.231289000000001,
"LogP": 3.6631000000000027,
"Molecular Weight": 259.28,
"QED": 0.8482237859522471
} | C15H14FNO2 | ['[13*]C1Nc2ccc(F)cc2C2OCCC12', '[14*]c1ccco1'] | [['[13*]C1Nc2ccc(F)cc2C2OCCC12', '[14*]c1ccco1', ['13', '14']]] |
COc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -5.3081135999999995,
"LogP": 1.5949,
"Molecular Weight": 306.343,
"QED": 0.8958302272472609
} | C14H14N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['6', '16']]] |
O=C(NCCn1c(=O)oc2ccccc21)c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -5.974937199999999,
"LogP": 2.505799999999999,
"Molecular Weight": 321.336,
"QED": 0.6058980073473791
} | C18H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
Cc1cc(C2(c3ccc(O)c(C)c3)CCCC2)ccc1O | {
"ESOL (logS)": -5.688860800000002,
"LogP": 4.574740000000004,
"Molecular Weight": 282.383,
"QED": 0.8464052226157317
} | C19H22O2 | ['[16*]c1ccc(O)c(C)c1', '[15*]C1([15*])CCCC1', '[16*]c1ccc(O)c(C)c1'] | [['[15*]C1([15*])CCCC1', '[16*]c1ccc(O)c(C)c1', ['15', '16']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc(O)c(C)c1', ['15', '16']]] |
COc1ccc(NC(=O)c2cc3c(OC)ccc(OC)c3n2C)cn1 | {
"ESOL (logS)": -6.990857400000001,
"LogP": 2.851400000000001,
"Molecular Weight": 341.3670000000001,
"QED": 0.7722784975613088
} | C18H19N3O4 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c([16*])ccc([16*])c2n1C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2n1C', ['3', '16']], ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2n1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])ccc([16*])c2n... |
COc1cccc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)[nH]c12 | {
"ESOL (logS)": -5.664881600000001,
"LogP": 3.6704000000000017,
"Molecular Weight": 370.408,
"QED": 0.7486579642128701
} | C23H18N2O3 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2[nH]1', '[1*]C([6*])=O', '[5*]N1C[C@H]2C[C@@]23C1=CC(=O)c1ccccc13'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2C[C@@]23C1=CC(=O)c1ccccc13', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cccc([16*])c2[nH]1', ['6', '14']]] |
CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCCn3cncn3)c2n1 | {
"ESOL (logS)": -12.226281000000002,
"LogP": 1.219820000000001,
"Molecular Weight": 460.6120000000003,
"QED": 0.28519890520166374
} | C20H32N10OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[9*]n1c([14*])nc2c(C)nc([14*])nc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCCN', '[8*]CCC[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[9*]n1c([14*])nc2c(C)nc([14*])nc21', ['5', '14']], ['[8*]CCC[8*]', '[9*]n1c([14*... |
CCN(C(=O)C(C)Nc1ccc2c(c1)CC(=O)N2)c1ccccc1 | {
"ESOL (logS)": -7.126916200000001,
"LogP": 3.034700000000001,
"Molecular Weight": 323.396,
"QED": 0.8889066956584382
} | C19H21N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['5', '16']]] |
COC(=O)C(Nc1cccc(Cn2cccn2)c1)c1cccc(C#N)c1 | {
"ESOL (logS)": -7.9370644000000015,
"LogP": 3.1292800000000014,
"Molecular Weight": 346.3900000000001,
"QED": 0.693746141415083
} | C20H18N4O2 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
c1ccc([C@@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1 | {
"ESOL (logS)": -6.1204622,
"LogP": 2.7300000000000004,
"Molecular Weight": 311.381,
"QED": 0.9423050305308491
} | C19H21NO3 | ['[16*]c1ccccc1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[16*]c1cccc2c1OCC2', '[13*][C@H]1CNCCO1'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1OCC2', ['3', '16']], ['[4*]C([8*])[8*]', '[13*][C@H]1CNCCO1', ['8', '13']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(F)c(C(=O)NCc2ccon2)c1 | {
"ESOL (logS)": -4.439947599999999,
"LogP": 0.3910999999999996,
"Molecular Weight": 299.28299999999996,
"QED": 0.8470270510969204
} | C11H10FN3O4S | ['[16*]c1cc(S(N)(=O)=O)ccc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
COc1cccc(-c2nc3nc(C)c(Br)cc3[nH]2)c1O | {
"ESOL (logS)": -5.144185200000001,
"LogP": 3.4100200000000016,
"Molecular Weight": 334.17300000000006,
"QED": 0.753393690336136
} | C14H12BrN3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[14*]c1nc2nc(C)c(Br)cc2[nH]1'] | [['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[14*]c1nc2nc(C)c(Br)cc2[nH]1', '[16*]c1cccc([16*])c1O', ['14', '16']]] |
C[C@H]1C[NH+]2CCCC[C@@H]2CN1CC(C)(C)CBr | {
"ESOL (logS)": -4.790505199999999,
"LogP": 1.5489999999999997,
"Molecular Weight": 304.29599999999994,
"QED": 0.7775104103419989
} | C14H28BrN2+ | ['[5*]N1C[C@H]2CCCC[NH+]2C[C@@H]1C', '[4*]CC(C)(C)CBr'] | [['[4*]CC(C)(C)CBr', '[5*]N1C[C@H]2CCCC[NH+]2C[C@@H]1C', ['4', '5']]] |
C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccco1 | {
"ESOL (logS)": -5.5734716,
"LogP": 2.3418,
"Molecular Weight": 273.248,
"QED": 0.5247841632547912
} | C13H11N3O4 | ['[6*]C(=O)N/N=C(\\C)c1ccco1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[6*]C(=O)N/N=C(\\C)c1ccco1', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
O=C1C[C@H]2O[C@H]([C@H](Br)c3ccccc3)[C@H](O)[C@H]2O1 | {
"ESOL (logS)": -3.9183434,
"LogP": 1.5663999999999998,
"Molecular Weight": 313.14700000000005,
"QED": 0.665027204615186
} | C13H13BrO4 | ['[13*][C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O', '[8*]C([8*])Br', '[16*]c1ccccc1'] | [['[8*]C([8*])Br', '[13*][C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O', ['8', '13']], ['[8*]C([8*])Br', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N\Cc3ccccc3)N21 | {
"ESOL (logS)": -5.397220600000002,
"LogP": 0.7250000000000016,
"Molecular Weight": 398.4630000000001,
"QED": 0.5492598287371917
} | C21H26N4O4 | ['[8*]CC', '[8*]C/N=C1\\N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3C([13*])([13*])N12', '[1*]C([6*])=O', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[8*]C/N=C1\\N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3C([13*])([13*])N12', ['6', '13']], ['[8*]CC', '[8*]C/N=C1\\N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3C([13*])([13*])N12', ['8', '13']], ['[8*]C/N=C1\\N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3C([13*])([13*])N12'... |
Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(CN1CCC[C@H]1COc1ccc(CC3SC(=O)NC3=O)cc1)O2.Cl | {
"ESOL (logS)": -15.244199600000009,
"LogP": 7.133860000000008,
"Molecular Weight": 651.2690000000005,
"QED": 0.2500855246089523
} | C36H43ClN2O5S | ['[13*]C1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O', 'Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', ['8', '13'... |
CC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)CC(C)C | {
"ESOL (logS)": -6.1673676,
"LogP": 2.841020000000001,
"Molecular Weight": 286.375,
"QED": 0.93929985017121
} | C17H22N2O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2ccc(C)cc2[nH]c1=O', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc2ccc(C)cc2[nH]c1=O', ['8', '16']]] |
Nc1cccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)c1 | {
"ESOL (logS)": -10.178731200000005,
"LogP": 6.292000000000005,
"Molecular Weight": 516.5760000000004,
"QED": 0.2346194277242197
} | C32H25FN4O2 | ['[16*]c1cccc(N)c1', '[14*]c1cc2c([16*])ccnc2[nH]1', '[16*]c1cccc([16*])c1[16*]', '[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[15*]C1CC1', '[8*]CO'] | [['[8*]CO', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[16*]c1cccc([16*])c1[16*]', ['9', '16']], ['[14*]c1cc2c([16*])ccnc2[nH]1', '[16*]c1cccc(N)c1', ['14', '16']], ['[15*]C1CC1', '[9*]n1ccc2cc([16*])cc(F)c2c1=O', ['15', '16']], ['[14*]c1cc2c([16*])ccnc2[nH]1', '[16*]c1cccc([16*])c1[... |
COc1ccccc1NC(=O)CC(NCCN(C)C)C(=O)O | {
"ESOL (logS)": -8.285835200000001,
"LogP": 0.6282000000000005,
"Molecular Weight": 309.36600000000004,
"QED": 0.619620913086483
} | C15H23N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC([4*])C(=O)O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CC([4*])C(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CC([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CCC(C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccccc1 | {
"ESOL (logS)": -5.830211000000001,
"LogP": 2.987800000000002,
"Molecular Weight": 336.43500000000006,
"QED": 0.8646259872687649
} | C21H24N2O2 | ['[1*]C(=O)C([8*])CC', '[5*]N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CC', '[5*]N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2', ['1', '5']], ['[1*]C(=O)C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(NC(=O)NC2CCCN(c3ncccn3)C2)no1 | {
"ESOL (logS)": -4.3915132,
"LogP": 1.56352,
"Molecular Weight": 302.338,
"QED": 0.8929862173513102
} | C14H18N6O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
CCCCC(Nc1cc(C)nc2ccnn12)c1cccnc1 | {
"ESOL (logS)": -8.0943736,
"LogP": 3.7761200000000015,
"Molecular Weight": 295.39,
"QED": 0.7516996917896803
} | C17H21N5 | ['[4*]C([8*])CCCC', '[5*]N[5*]', '[14*]c1cc(C)nc2ccnn12', '[16*]c1cccnc1'] | [['[4*]C([8*])CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ccnn12', ['5', '14']], ['[4*]C([8*])CCCC', '[16*]c1cccnc1', ['8', '16']]] |
CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21 | {
"ESOL (logS)": -3.504219000000001,
"LogP": 1.1376,
"Molecular Weight": 462.5050000000001,
"QED": 0.45353882142910795
} | C20H18N2O7S2 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21', ['3', '15']]] |
Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)C(C)C)CC3)sc1CCO2 | {
"ESOL (logS)": -7.628021600000004,
"LogP": 4.359920000000003,
"Molecular Weight": 399.56000000000023,
"QED": 0.8299305962874209
} | C22H29N3O2S | ['[14*]c1nc2c(s1)CCOc1ccc(C)cc1-2', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCOc1ccc(C)cc1-2', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(C)c1noc(C(C)n2nnc(-c3ccc(C(N)=O)cc3)n2)n1 | {
"ESOL (logS)": -5.955018600000001,
"LogP": 1.5547,
"Molecular Weight": 327.348,
"QED": 0.7530676945240852
} | C15H17N7O2 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[8*]C([8*])C', '[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])C', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12 | {
"ESOL (logS)": -11.550447000000004,
"LogP": 5.976200000000006,
"Molecular Weight": 520.5550000000001,
"QED": 0.3029333161102258
} | C29H27F3N4O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16... |
COc1ccccc1CC1CCN(C(=O)Cc2c(C)noc2C)CC1 | {
"ESOL (logS)": -7.493141000000001,
"LogP": 3.3238400000000023,
"Molecular Weight": 342.4390000000001,
"QED": 0.8362795025057701
} | C20H26N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.Cl | {
"ESOL (logS)": -16.100178400000004,
"LogP": 0.5280000000000036,
"Molecular Weight": 1485.7320000000004,
"QED": 0.07642058911624129
} | C66H76Cl3N9O24 | ['[5*]NC', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[13*]C1NC(=O)C([15*])C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2[16*])Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC2=O', '[8*]CC(N)=O', '[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1[15*]', '[8*]CO', '[3*]O[3*]', '[13*]C1CC(C)(N)C(O)C(C)O1', 'Cl'] | [['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*]C1CC(C)(N)C(O)C(C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*]C1NC(=O)C([15*])C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2[16*])Oc2ccc(cc2Cl... |
O=C(Nc1nccs1)NC1CCN(Cc2ccccc2)C1 | {
"ESOL (logS)": -5.8785316000000005,
"LogP": 2.5391000000000012,
"Molecular Weight": 302.403,
"QED": 0.9122877122293829
} | C15H18N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnc(-c2cnn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)o1 | {
"ESOL (logS)": -5.032851200000001,
"LogP": 3.306420000000001,
"Molecular Weight": 326.74300000000005,
"QED": 0.6128627455054354
} | C16H11ClN4O2 | ['[14*]c1ncc(C)o1', '[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1ncc(C)o1', '[14*]c1cc(=O)n2ncc([16*])c2[nH]1', ['14', '16']], ['[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1ccc(-c2cc3ccc(N(C)C)cc3c(N)n2)cc1OC.Cl | {
"ESOL (logS)": -7.148183400000001,
"LogP": 3.989000000000002,
"Molecular Weight": 359.857,
"QED": 0.7627871011404315
} | C19H22ClN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc2ccc([16*])cc2c(N)n1', '[5*]N(C)C', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1cc2ccc([16*])cc2c(N)n1', ['5', '16']], ['[14*]c1cc2ccc([16*])cc2c(N)n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCc1cnc(CCNC(=O)C2CCCO2)s1 | {
"ESOL (logS)": -5.759217,
"LogP": 1.5431999999999997,
"Molecular Weight": 254.35499999999996,
"QED": 0.8669420252629935
} | C12H18N2O2S | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
CCC1CCCC(NC(=O)NC(C)CCCO)C1 | {
"ESOL (logS)": -7.06132,
"LogP": 2.415400000000001,
"Molecular Weight": 256.39,
"QED": 0.6831993193512288
} | C14H28N2O2 | ['[8*]CC', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CCCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[8*]CC', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
Cc1nnc(N[C@@H]2CCc3cc(N)ccc32)s1 | {
"ESOL (logS)": -3.9780174,
"LogP": 2.5281200000000004,
"Molecular Weight": 246.339,
"QED": 0.7991946368372103
} | C12H14N4S | ['[14*]c1nnc(C)s1', '[5*]N[C@@H]1CCc2cc(N)ccc21'] | [['[5*]N[C@@H]1CCc2cc(N)ccc21', '[14*]c1nnc(C)s1', ['5', '14']]] |
Cc1ccc(C(=O)N(C)C(C#N)c2ccco2)cc1C | {
"ESOL (logS)": -5.562550800000001,
"LogP": 3.2333200000000017,
"Molecular Weight": 268.31600000000003,
"QED": 0.8582738046067826
} | C16H16N2O2 | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C#N', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[4*]C([8*])C#N', '[14*]c1ccco1', ['8', '14']]] |
Clc1cccc(NCc2nnc(C3CCC3)o2)c1N1CCOCC1 | {
"ESOL (logS)": -7.407466800000003,
"LogP": 3.4392000000000014,
"Molecular Weight": 348.8340000000002,
"QED": 0.8926025275029228
} | C17H21ClN4O2 | ['[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCC1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
COc1ccc(OC)c(C2CCCN2c2nn(C)c(=O)n(C)c2=O)c1 | {
"ESOL (logS)": -4.9473503999999995,
"LogP": 0.8376999999999992,
"Molecular Weight": 346.38700000000006,
"QED": 0.8162245231480381
} | C17H22N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N1CCCC1[13*]', '[14*]c1nn(C)c(=O)n(C)c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1nn(C)c(=O)n(C)c1=O', ['5', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccc(Cl)cc3)C2=O)cc(OC)c1 | {
"ESOL (logS)": -12.238294000000003,
"LogP": 4.694900000000003,
"Molecular Weight": 522.9850000000004,
"QED": 0.40952225332355113
} | C28H27ClN2O6 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)OC([13*])([13*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C([8*])C', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['6', '13']], ['[8*]C([8*])C', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['... |
COCCC(=O)N1CCCC(c2[nH]ncc2-c2ccc(C)cc2)C1 | {
"ESOL (logS)": -7.276454200000002,
"LogP": 3.127620000000001,
"Molecular Weight": 327.4280000000001,
"QED": 0.9177047464898902
} | C19H25N3O2 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', '[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[14*]c1[nH]ncc1[16*]', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(C)cc1', ['16', '16']]] |
CC(C)Oc1cccnc1C(=O)NCc1nc(-c2cccs2)no1 | {
"ESOL (logS)": -7.7207442,
"LogP": 2.910300000000001,
"Molecular Weight": 344.396,
"QED": 0.739284873206414
} | C16H16N4O3S | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ... |
CCCCc1ccc(NC(=O)Cn2nc3ccc(C(=O)Nc4ccc(OC)cc4)cn3c2=O)cc1 | {
"ESOL (logS)": -11.196970600000002,
"LogP": 3.7382000000000017,
"Molecular Weight": 473.53300000000013,
"QED": 0.38519612158886773
} | C26H27N5O4 | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ccc([16*])cn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc2ccc([16*])cn2c1=O', ['6', '16']], ['[1*]C(=O)C[8*... |
CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1 | {
"ESOL (logS)": -7.681779000000001,
"LogP": 2.508,
"Molecular Weight": 368.34500000000014,
"QED": 0.7576714163842694
} | C19H16N2O6 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[8*]CCC(=O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCC(=O)O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['8', '10']]] |
CCc1nnc(NC(=O)c2noc3c2COc2ccccc2-3)s1 | {
"ESOL (logS)": -5.3949146,
"LogP": 2.9002000000000008,
"Molecular Weight": 328.353,
"QED": 0.7948285315199554
} | C15H12N4O3S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc2c1COc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1noc2c1COc1ccccc1-2', ['6', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COCCC(C)C(=O)N1CCC(Oc2cccc(Cl)c2)C1 | {
"ESOL (logS)": -7.900364800000001,
"LogP": 2.992300000000002,
"Molecular Weight": 311.809,
"QED": 0.8104488910429152
} | C16H22ClNO3 | ['[3*]OC', '[1*]C(=O)C(C)CC[4*]', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C(C)CC[4*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']]] |
Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc(=O)n1Cc1cccc(F)c1 | {
"ESOL (logS)": -7.491193800000002,
"LogP": 3.0643200000000013,
"Molecular Weight": 400.4310000000001,
"QED": 0.7147601454032441
} | C20H17FN2O4S | ['[9*]n1c(C)c([14*])sc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)c([14*])sc1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(C)c([14*])sc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(NCc1cccnc1)[C@@H]1CC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.962095000000003,
"LogP": 5.010800000000004,
"Molecular Weight": 397.30500000000006,
"QED": 0.6577052090306813
} | C22H18Cl2N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[15*][C@@H]1CC1([15*])[15*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CC1([15*])[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[15*][C@@H]1CC1([15*])[15*]', '[16*]c1ccc(Cl)cc1', ['15', '16']], ['[15*][C@@H]1CC1([15*])[15*]', '[16*]c1ccc(Cl)cc1', ['15',... |
CNc1nc2[nH]c(-c3cccc(CNC(=O)CC(C)C)n3)cc2c2c1ncn2C | {
"ESOL (logS)": -8.138997800000002,
"LogP": 3.215600000000002,
"Molecular Weight": 391.4790000000001,
"QED": 0.46852239831223597
} | C21H25N7O | ['[5*]NC', '[14*]c1cc2c(nc([14*])c3ncn(C)c32)[nH]1', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1cc2c(nc([14*])c3ncn(C)c32)[nH]1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1cc2c(nc([14*])c3ncn(C)c32)[nH]1', '[14*]c1cccc([14*])n1', ['14', '14']]] |
CCOC(=O)c1ccc(NC(=O)C2CCCN(C(=O)N(C)C)C2)cc1 | {
"ESOL (logS)": -6.007075,
"LogP": 2.1954000000000002,
"Molecular Weight": 347.4150000000001,
"QED": 0.8470365896259049
} | C18H25N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6... |
COC(=O)C1(C(F)(F)F)C(C#N)=C(N)Oc2c1c1ccccc1n2C(=O)OC(C)(C)C | {
"ESOL (logS)": -4.892563200000003,
"LogP": 3.483880000000002,
"Molecular Weight": 437.3740000000002,
"QED": 0.6790482775344339
} | C20H18F3N3O5 | ['[3*]OC', '[1*]C(=O)n1c2c(c3ccccc31)C(C([1*])=O)(C(F)(F)F)C(C#N)=C(N)O2', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)n1c2c(c3ccccc31)C(C([1*])=O)(C(F)(F)F)C(C#N)=C(N)O2', '[3*]OC', ['1', '3']], ['[1*]C(=O)n1c2c(c3ccccc31)C(C([1*])=O)(C(F)(F)F)C(C#N)=C(N)O2', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
O=c1[nH]/c(=C\c2ccccn2)c(=O)[nH]/c1=C\c1ccccn1 | {
"ESOL (logS)": -2.4280516,
"LogP": -0.4892000000000003,
"Molecular Weight": 292.298,
"QED": 0.6665943413698342
} | C16H12N4O2 | ['O=c1[nH]/c(=C\\c2ccccn2)c(=O)[nH]/c1=C\\c1ccccn1'] | [] |
Cc1c(CNc2cc(C(F)(F)F)ccc2Br)cnc2nc(N)nc(N)c12 | {
"ESOL (logS)": -6.566156200000001,
"LogP": 3.891020000000001,
"Molecular Weight": 427.2280000000001,
"QED": 0.5863429924077197
} | C16H14BrF3N6 | ['[16*]c1cnc2nc(N)nc(N)c2c1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Br)c([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnc2nc(N)nc(N)c2c1C', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Br)c([16*])c1', ['8', '16']]] |
Nc1cc(NC(=O)Cc2cccs2)ccc1Cl | {
"ESOL (logS)": -5.3777556,
"LogP": 3.164900000000001,
"Molecular Weight": 266.75300000000004,
"QED": 0.838704407269779
} | C12H11ClN2OS | ['[16*]c1ccc(Cl)c(N)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(N)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cn1ccc2cc(-c3ccc4nc(N5Cc6ccccc6C5)oc4c3)ccc21 | {
"ESOL (logS)": -6.790924200000003,
"LogP": 5.506700000000004,
"Molecular Weight": 365.43600000000015,
"QED": 0.41377652055289516
} | C24H19N3O | ['[16*]c1ccc2c(ccn2C)c1', '[14*]c1nc2ccc([16*])cc2o1', '[5*]N1Cc2ccccc2C1'] | [['[5*]N1Cc2ccccc2C1', '[14*]c1nc2ccc([16*])cc2o1', ['5', '14']], ['[16*]c1ccc2c(ccn2C)c1', '[14*]c1nc2ccc([16*])cc2o1', ['16', '16']]] |
CC(=O)Nc1nc2cc(OCCN(C)C)ccc2n1-c1ccccc1 | {
"ESOL (logS)": -7.8244572,
"LogP": 2.9243000000000015,
"Molecular Weight": 338.411,
"QED": 0.7506663241130498
} | C19H22N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['5', '14']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(CCC(=O)Nc2ccccc2F)cc1OC | {
"ESOL (logS)": -8.047610600000002,
"LogP": 3.414200000000002,
"Molecular Weight": 303.3330000000001,
"QED": 0.889283876945622
} | C17H18FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1F', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(C)(C)OC(=O)NCCC(=O)Nc1cc(-c2ccncc2)n[nH]1 | {
"ESOL (logS)": -6.5312812000000005,
"LogP": 2.3249999999999993,
"Molecular Weight": 331.376,
"QED": 0.7788287630687672
} | C16H21N5O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1'... |
O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1 | {
"ESOL (logS)": -6.784738400000004,
"LogP": 4.277200000000003,
"Molecular Weight": 531.9520000000001,
"QED": 0.4864542180693468
} | C28H22ClN3O6 | ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
Cc1cc(Cl)ccc1NC(=O)CSc1nncn1C | {
"ESOL (logS)": -5.8239182,
"LogP": 2.50772,
"Molecular Weight": 296.783,
"QED": 0.8808213517544485
} | C12H13ClN4OS | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
COc1cc2nccc(Oc3cccc(NC(=O)Nc4ccc(N5CCC(NS(=O)(=O)C6CC6)CC5)c(C(F)(F)F)c4)c3)c2cc1OC | {
"ESOL (logS)": -15.022846000000005,
"LogP": 6.757700000000006,
"Molecular Weight": 685.7250000000004,
"QED": 0.16706154524795042
} | C33H34F3N5O6S | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16'... |
Cc1cc(C2=CC3CCC(C2)N3C)on1.O=C(O)C(=O)O | {
"ESOL (logS)": -2.8174709999999994,
"LogP": 1.3885200000000002,
"Molecular Weight": 294.307,
"QED": 0.7540281043709739
} | C14H18N2O5 | ['Cc1cc(C2=CC3CCC(C2)N3C)on1', 'O=C(O)C(=O)O'] | [] |
Cn1nnc2cc(C(=O)Nc3ccc4ccccc4c3)ccc21 | {
"ESOL (logS)": -4.989983400000002,
"LogP": 3.373800000000001,
"Molecular Weight": 302.33700000000005,
"QED": 0.617318730394455
} | C18H14N4O | ['[16*]c1ccc2c(c1)nnn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nnn2C', ['6', '16']]] |
Cc1nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c(Cl)c1C | {
"ESOL (logS)": -7.467373000000003,
"LogP": 4.876140000000004,
"Molecular Weight": 429.9040000000001,
"QED": 0.43539728284434276
} | C21H17ClFN3O2S | ['[14*]c1nn2c(Cl)c(C)c(C)nc2c1[16*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[14*]c1nn2c(Cl)c(C)c(C)nc2c1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']], ['[14*]c1nn2c(Cl)c(C)c(C)nc2c1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CN1CCN=C1c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1 | {
"ESOL (logS)": -9.244660600000003,
"LogP": 5.781100000000004,
"Molecular Weight": 515.8980000000001,
"QED": 0.35039693704206637
} | C25H18ClF4N5O | ['[16*]c1ccc(C2=NCCN2C)cc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[16*]c1ccc2cc(Cl)ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C2=NCCN2C)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc2cc(Cl)ccc2c1', ['9', '16']]] |
CCC1(C)CCCN(C(=O)c2cnn(-c3ccncc3)c2C)C1 | {
"ESOL (logS)": -5.766638000000001,
"LogP": 3.2280200000000017,
"Molecular Weight": 312.4170000000001,
"QED": 0.874081338327301
} | C18H24N4O | ['[8*]CC', '[5*]N1CCCC([15*])(C)C1', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]CC', '[5*]N1CCCC([15*])(C)C1', ['8', '15']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
COc1ccc(NC(C)=O)c(NCc2noc(-c3ccoc3)n2)c1 | {
"ESOL (logS)": -7.5541146,
"LogP": 2.9087000000000005,
"Molecular Weight": 328.32800000000003,
"QED": 0.7168612283844978
} | C16H16N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccoc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc(... |
COc1ccccc1-n1cc(C(=O)NCCCn2nc(C)nc2C)cn1 | {
"ESOL (logS)": -7.892251,
"LogP": 1.9093399999999998,
"Molecular Weight": 354.41400000000004,
"QED": 0.6550714479184226
} | C18H22N6O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc(C)nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CN1Cc2cc(C(=O)NCCNc3ncc[nH]3)ccc2N[C@@H](CC(=O)O)C1=O | {
"ESOL (logS)": -6.9913984000000005,
"LogP": 0.4787999999999999,
"Molecular Weight": 386.41200000000015,
"QED": 0.4361104233781828
} | C18H22N6O4 | ['[13*][C@@H]1Nc2ccc([16*])cc2CN(C)C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncc[nH]1', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[13*][C@@H]1Nc2ccc([16*])cc2CN(C)C1=O', ['6', '16']], ['[8*]CC(=O)O', '[13*][C@@H]1Nc2ccc([16*])cc2CN(C)C1=O', ['8', '13']]] |
CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C(C)(C)C(=O)O)cc1 | {
"ESOL (logS)": -5.3514386,
"LogP": 2.7128000000000005,
"Molecular Weight": 340.38300000000004,
"QED": 0.8885245576432989
} | C18H20N4O3 | ['[16*]c1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1', '[8*]C(C)(C)C(=O)O'] | [['[8*]C(C)(C)C(=O)O', '[16*]c1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1', ['8', '16']]] |
C[C@H](NS(=O)(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1 | {
"ESOL (logS)": -10.904400400000004,
"LogP": 5.1124000000000045,
"Molecular Weight": 493.4820000000001,
"QED": 0.3632751595063887
} | C23H19F4N3O3S | ['[4*][C@H]([8*])[C@@H]([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', '[3*]O[3*]', '[9*]n1ncc2cc([16*])ccc21', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*][C@H]([8*])[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc2cc([16*])ccc21', ['3', '16']], ['[4*][C@H]([8*])[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[4*][C@H]([8*])[C@@H]([4*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ncc2cc([16*])ccc21'... |
CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 | {
"ESOL (logS)": -4.1874054,
"LogP": 3.1851800000000017,
"Molecular Weight": 311.4099999999999,
"QED": 0.7589668453035159
} | C17H17N3OS | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1nc2n(c(=O)c1C#N)CCS2'] | [['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2n(c(=O)c1C#N)CCS2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(OCC(=O)N2CCCC2c2nc(C3CC3)no2)cc1 | {
"ESOL (logS)": -7.128470400000001,
"LogP": 2.9979200000000015,
"Molecular Weight": 327.38400000000007,
"QED": 0.8442251854577509
} | C18H21N3O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1cccc(Cl)c1 | {
"ESOL (logS)": -8.834951200000003,
"LogP": 6.822400000000003,
"Molecular Weight": 452.7160000000001,
"QED": 0.4432988030971189
} | C17H11Cl3F3N3S | ['[11*]SC', '[9*]n1nc([14*])c([16*])c1N', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[8*]C(F)(F)F', '[16*]c1cccc(Cl)c1'] | [['[8*]C(F)(F)F', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1N', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['9', '16']], ['[11*]SC', '[9*]n1nc([14*])c([16*])c1N', ['11', '14']], ['[9*]n1nc([14*])c([16*])c1N', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
O=C(Nc1cccc(OC(F)F)c1)c1cc(Cl)c[nH]1 | {
"ESOL (logS)": -6.532057,
"LogP": 3.5218000000000007,
"Molecular Weight": 286.66499999999996,
"QED": 0.9033078292613743
} | C12H9ClF2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.