smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N | {
"ESOL (logS)": -10.181632600000004,
"LogP": 4.841180000000003,
"Molecular Weight": 404.46600000000024,
"QED": 0.6089674246525828
} | C24H24N2O4 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)cc1n2CCC1CC(=O)O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)cc1n2CCC1CC(=O)O', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C#N)c1', ['8', '16']]] |
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1cnc[nH]1 | {
"ESOL (logS)": -5.568174200000001,
"LogP": -1.096899999999998,
"Molecular Weight": 306.326,
"QED": 0.47901340858779384
} | C13H18N6O3 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1cnc[nH]1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', ['8', '14']], ['[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1cnc[nH]1', ['8', '14']]] |
Cc1cc(C)cc(NC(=O)c2sccc2SCc2ccncc2)c1 | {
"ESOL (logS)": -8.749760200000004,
"LogP": 5.304540000000004,
"Molecular Weight": 354.5000000000001,
"QED": 0.6318420199291096
} | C19H18N2OS2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1sccc1[16*]', ['11', '16']]] |
CCC(C)OCc1ccc(C#CCCO)cc1F | {
"ESOL (logS)": -6.705001600000001,
"LogP": 2.8747000000000016,
"Molecular Weight": 250.31299999999993,
"QED": 0.8141982125222079
} | C15H19FO2 | ['[4*]C(C)CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C#CCCO)cc1F'] | [['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(C#CCCO)cc1F', ['8', '16']]] |
COc1cccc(C(CO)N2CCOCC2)c1OC | {
"ESOL (logS)": -5.475137,
"LogP": 1.0694,
"Molecular Weight": 267.32499999999993,
"QED": 0.8645600220782504
} | C14H21NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C([8*])CO', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C([8*])CO', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])CO', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
O=C(Nc1ccc2c(c1)OCO2)C1CN(C(=O)c2cnccn2)C1 | {
"ESOL (logS)": -4.1982143999999995,
"LogP": 0.9159999999999997,
"Molecular Weight": 326.312,
"QED": 0.9011610779806304
} | C16H14N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
CCCCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O | {
"ESOL (logS)": -13.126743000000001,
"LogP": 4.095700000000003,
"Molecular Weight": 358.4600000000001,
"QED": 0.3444820360610386
} | C16H26N2O5S | ['[4*]CCCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]CCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']]] |
CCN(C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(C)nn1 | {
"ESOL (logS)": -6.9351828000000015,
"LogP": 3.687420000000003,
"Molecular Weight": 324.211,
"QED": 0.8615960540625515
} | C15H15Cl2N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[14*]c1ccc(C)nn1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
COC(=O)CNC(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 | {
"ESOL (logS)": -5.727320000000001,
"LogP": 0.9112999999999998,
"Molecular Weight": 345.35500000000013,
"QED": 0.691323498974037
} | C17H19N3O5 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2c1Cc1cc([16*])c([16*])cc1-2', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nn(C)c2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[3*]OC', '[14*]c1nn(C)c2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1Cc1cc([16*])c... |
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O | {
"ESOL (logS)": -18.230156600000004,
"LogP": -2.607199999999995,
"Molecular Weight": 1065.2730000000001,
"QED": 0.05612013376909938
} | C51H84N8O16 | ['[1*]C(=O)CCCCCCCCC(C)CC(C)CC', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([13*])NC(=O)[C@@H]([15*])C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([13*])NC1=O', '[4*]CC[C@H]([8*])O', '[5*]NC', '[8*][C@H](O)[C@H]([8*])O', '[16*]c1ccc(O)cc1', '[8*][C@@H](C)O'] | [['[1*]C(=O)CCCCCCCCC(C)CC(C)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([8*])O', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([13*])NC(=O)[C@@H]([15*])C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([13*])NC1=O', ['5', '15']], ['[4*]CC[C@H]([8*])O', '[13*][C@@H]1NC(=O... |
N#CCCCn1c2ccccc2c(=O)c2ccccc21 | {
"ESOL (logS)": -5.667176800000002,
"LogP": 3.4584800000000024,
"Molecular Weight": 262.312,
"QED": 0.5357338908345836
} | C17H14N2O | ['[8*]CCCC#N', '[9*]n1c2ccccc2c(=O)c2ccccc21'] | [['[8*]CCCC#N', '[9*]n1c2ccccc2c(=O)c2ccccc21', ['8', '9']]] |
N#Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 | {
"ESOL (logS)": -7.0941638000000005,
"LogP": 3.07418,
"Molecular Weight": 335.392,
"QED": 0.6988068905112153
} | C17H13N5OS | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[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(C#N)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1cccc(NC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)c1 | {
"ESOL (logS)": -6.2733252,
"LogP": 2.7655400000000006,
"Molecular Weight": 332.425,
"QED": 0.9019170736947272
} | C17H20N2O3S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(C)c(S(N)(=O)=O)c1', ['6', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2cccs2)C13C(=O)O | {
"ESOL (logS)": -10.743292800000003,
"LogP": 5.219600000000005,
"Molecular Weight": 456.6040000000002,
"QED": 0.34561920313743383
} | C26H32O5S | ['[15*]C12CC3C(CC[C@H]3C)C3(C=O)CC1C=C(C(C)C)C23[15*]', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)O', '[15*]C12CC3C(CC[C@H]3C)C3(C=O)CC1C=C(C(C)C)C23[15*]', ['6', '15']], ['[4*]CC[8*]', '[15*]C12CC3C(CC[C@H]3C)C3(C=O)CC1C=C(C(C)C)C23[15*]', ['8', '15']]] |
COc1ccc(F)c(N2C(=O)CNC(=O)[C@@H]2C(C)C)c1 | {
"ESOL (logS)": -4.3665248000000005,
"LogP": 1.3216999999999999,
"Molecular Weight": 280.29900000000004,
"QED": 0.9081967017214897
} | C14H17FN2O3 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[10*]N1C(=O)CNC(=O)[C@@H]1[13*]', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[10*]N1C(=O)CNC(=O)[C@@H]1[13*]', ['8', '13']], ['[10*]N1C(=O)CNC(=O)[C@@H]1[13*]', '[16*]c1ccc(F)c([16*])c1', ['10', '16']]] |
Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(CC(=O)N3CCC[C@H](C)C3)c(=O)c12 | {
"ESOL (logS)": -8.041733800000003,
"LogP": 4.3953200000000034,
"Molecular Weight": 483.9810000000004,
"QED": 0.4268467789607059
} | C23H22ClN5O3S | ['[9*]n1cnc2sc([14*])c(C)c2c1=O', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@H](C)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H](C)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc([14*])c(C)c2c1=O', ['8', '9']], ['[9*]n1cnc2sc([14*])c(C)c2c1=O', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -7.709490800000002,
"LogP": 2.5889000000000006,
"Molecular Weight": 483.94900000000024,
"QED": 0.7029816574611241
} | C21H23ClFN3O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']]] |
CC(C)c1noc(CCCC(=O)Oc2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -7.587139800000001,
"LogP": 2.8500000000000014,
"Molecular Weight": 318.32900000000006,
"QED": 0.5978289164664614
} | C16H18N2O5 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCOC(=O)c1cnc2c(Br)cccc2c1 | {
"ESOL (logS)": -4.858370200000001,
"LogP": 3.1740000000000013,
"Molecular Weight": 280.12100000000004,
"QED": 0.7930137610201672
} | C12H10BrNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2c(Br)cccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2c(Br)cccc2c1', ['6', '16']]] |
Cc1cc(CNC(=O)c2cc(C3CC3)nc3ccccc23)n(C)n1 | {
"ESOL (logS)": -6.399450800000001,
"LogP": 3.0841200000000013,
"Molecular Weight": 320.3960000000001,
"QED": 0.803424828240419
} | C19H20N4O | ['[14*]c1cc(C)nn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)nn1C', ['8', '14']], ['[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1', ['14', '15']]] |
COCC(=O)NC1CC(C)(C)Cc2nc(N3CCCC3)ncc21 | {
"ESOL (logS)": -5.5455372,
"LogP": 1.8528999999999993,
"Molecular Weight": 318.42100000000005,
"QED": 0.9175253455087596
} | C17H26N4O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]NC1CC(C)(C)Cc2nc([14*])ncc21', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]NC1CC(C)(C)Cc2nc([14*])ncc21', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCCC1', '[5*]NC1CC(C)(C)Cc2nc([14*])ncc21', ['5', '14']]] |
CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn(C3OC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c2n1 | {
"ESOL (logS)": -10.112381200000002,
"LogP": 2.4075999999999995,
"Molecular Weight": 606.3860000000002,
"QED": 0.29394861900954217
} | C24H24BrN5O9 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[13*]C1OC([13*])C([15*])C1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1OC([13*])C([15*])C1[15*]', ['3', '13']], ['[3*]O[3*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['3... |
Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCN(CCO)CCO | {
"ESOL (logS)": -9.124948600000002,
"LogP": 2.4482399999999997,
"Molecular Weight": 368.4770000000002,
"QED": 0.5996167680908688
} | C22H28N2O3 | ['[9*]n1c2ccccc2c(=O)c2cc(C)cc(C)c21', '[4*]CCC[8*]', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c2ccccc2c(=O)c2cc(C)cc(C)c21', ['8', '9']]] |
Cc1ccc2cccc(C(=O)N(C)CCOc3ccccc3F)c2n1 | {
"ESOL (logS)": -7.854960000000001,
"LogP": 3.833320000000003,
"Molecular Weight": 338.382,
"QED": 0.7098780787582153
} | C20H19FN2O2 | ['[16*]c1cccc2ccc(C)nc12', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccc(C)nc12', ['6', '16']]] |
CCOC(=O)c1ccc(Nc2ncnc(NC(C)(C)C)c2N)cc1 | {
"ESOL (logS)": -6.931689800000001,
"LogP": 3.1895000000000007,
"Molecular Weight": 329.4040000000001,
"QED": 0.7238860333301246
} | C17H23N5O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)(C)C', '[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*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c... |
CC(C)Oc1cc2c(-c3cc(N4CCN(C)[C@@H](C)C4)ncn3)n[nH]c2cc1F | {
"ESOL (logS)": -6.666140800000002,
"LogP": 3.086500000000001,
"Molecular Weight": 384.45900000000006,
"QED": 0.7454692749044322
} | C20H25FN6O | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1n[nH]c2cc(F)c([16*])cc12', '[14*]c1cc([14*])ncn1', '[5*]N1CCN(C)[C@@H](C)C1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1n[nH]c2cc(F)c([16*])cc12', ['3', '16']], ['[5*]N1CCN(C)[C@@H](C)C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[14*]c1n[nH]c2cc(F)c([16*])cc12', '[14*]c1cc([14*])ncn1', ['14', '14']]] |
COc1ccccc1C1(CNC(=O)c2cccnc2)CCOCC1 | {
"ESOL (logS)": -6.851747200000002,
"LogP": 2.5684000000000005,
"Molecular Weight": 326.3960000000002,
"QED": 0.9172455875628278
} | C19H22N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[15*]C1([15*])CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
COC(=O)C1CCCN1CC(=O)NCc1ccc(OCC(N)=O)cc1 | {
"ESOL (logS)": -7.274908400000001,
"LogP": -0.19569999999999815,
"Molecular Weight": 349.3870000000001,
"QED": 0.6291811969614882
} | C17H23N3O5 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13... |
COc1nc(Oc2ccc(C(=O)OCC(N)=O)cc2)nc(N(C)C)n1 | {
"ESOL (logS)": -6.753230199999999,
"LogP": 0.3805999999999996,
"Molecular Weight": 347.331,
"QED": 0.7062464267353573
} | C15H17N5O5 | ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(N)=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[1*]C... |
Cc1cc(NC(=O)CSc2nnc(NC3CC3)s2)no1 | {
"ESOL (logS)": -6.898591,
"LogP": 2.13962,
"Molecular Weight": 311.392,
"QED": 0.7893586217009465
} | C11H13N5O2S2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1csc2n(Cc3ccc(Cl)cc3)c(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[n+]12 | {
"ESOL (logS)": -14.893069400000005,
"LogP": 5.618420000000006,
"Molecular Weight": 661.2040000000002,
"QED": 0.10815432941259384
} | C34H35ClN5O5S+ | ['[9*]n1c([14*])c[n+]2c(C)csc12', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', ... |
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O | {
"ESOL (logS)": -1.742517399999999,
"LogP": -2.3512000000000013,
"Molecular Weight": 164.15699999999998,
"QED": 0.34862533007270086
} | C6H12O5 | ['C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O'] | [] |
COc1ccc(-c2cc(=O)c3ccc(OC)c(OC)c3o2)cc1OC | {
"ESOL (logS)": -7.468023400000002,
"LogP": 3.4944000000000024,
"Molecular Weight": 342.3470000000001,
"QED": 0.7069335509254062
} | C19H18O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc(=O)c2ccc([16*])c([16*])c2o1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2ccc([16*])c([16*])c2o1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2ccc([16*])c([16*])c2o1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cc(=O)c2ccc([16*])c([16*])c2o1', '[16*]c1ccc([16*])c([16*])c1', ['... |
Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1 | {
"ESOL (logS)": -8.024750400000002,
"LogP": 5.072520000000003,
"Molecular Weight": 380.4940000000001,
"QED": 0.5374652170148422
} | C20H16N2O2S2 | ['[14*]c1nc2ccc(C)cc2s1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2ccc(C)cc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)cc2c1 | {
"ESOL (logS)": -10.279344000000002,
"LogP": 2.4881,
"Molecular Weight": 452.55500000000023,
"QED": 0.4622770024938533
} | C25H32N4O4 | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*... |
COc1ccc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1 | {
"ESOL (logS)": -5.4293678000000005,
"LogP": 2.754900000000001,
"Molecular Weight": 327.38400000000007,
"QED": 0.9096912017174357
} | C18H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']]] |
O=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1 | {
"ESOL (logS)": -6.405514600000001,
"LogP": 2.1876000000000007,
"Molecular Weight": 346.3430000000001,
"QED": 0.41470726391602375
} | C15H11FN4O3S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(O)c(O)c1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(O)c(O)c1', ['6', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1ccccc1Nc1nc2nonc2nc1N1CCC(C)CC1 | {
"ESOL (logS)": -6.207218400000002,
"LogP": 3.0013000000000014,
"Molecular Weight": 340.38700000000017,
"QED": 0.7751130396809031
} | C17H20N6O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', '[5*]N1CCC(C)CC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N1CCC(C)CC1', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC(C)N(CC(=O)NCC(=O)N1CCCC1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.129488199999999,
"LogP": 1.7791,
"Molecular Weight": 321.39599999999996,
"QED": 0.8688220668301878
} | C17H24FN3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)cnc3n2C2CCCC2)nc1)C(F)(F)F | {
"ESOL (logS)": -9.294741400000003,
"LogP": 4.9675800000000025,
"Molecular Weight": 497.9300000000002,
"QED": 0.5361744645194135
} | C21H19ClF3N5O2S | ['[4*][C@@H](C)C(F)(F)F', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[9*]n1c([14*])c(C#N)c2cc(Cl)cnc21', '[15*]C1CCCC1'] | [['[4*][C@@H](C)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[9*]n1c([14*])c(C#N)c2cc(Cl)cnc21', '[15*]C1CCCC1', ['9', '15']], ['[12*]S(=O)(=O)c1ccc([14*])nc1', '[9*]n1c([14*])c(C#N)c2cc(Cl)cnc21', ['14', '14']]] |
Cc1nc(CN(C)CCS(=O)(=O)c2ccc(C#N)cc2)cs1 | {
"ESOL (logS)": -7.368021799999999,
"LogP": 2.2289000000000003,
"Molecular Weight": 335.454,
"QED": 0.8091128591257032
} | C15H17N3O2S2 | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CCS(=O)(=O)c1ccc(C#N)cc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCS(=O)(=O)c1ccc(C#N)cc1', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
COc1ccccc1N1CCN(c2ncccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1 | {
"ESOL (logS)": -8.871077200000006,
"LogP": 4.787200000000005,
"Molecular Weight": 447.9260000000002,
"QED": 0.43545540132991273
} | C24H22ClN5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ncccc1[16*]', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Nc1ccc(N2C(=O)N(c3ccc(N)c(F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)cc1F | {
"ESOL (logS)": -11.331460600000003,
"LogP": 5.549400000000006,
"Molecular Weight": 528.6030000000003,
"QED": 0.27422457856442234
} | C31H30F2N4O2 | ['[16*]c1ccc(N)c(F)c1', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', '[16*]c1ccc(N)c(F)c1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', ['8', '13']], ['[8*]CC[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)N([10*])[C@H]([13*])C(O)[C@H]1[13*]', '[16*]c1ccc(N)c(F... |
CCS(=O)(=O)ON1C(=O)c2ccc(NC(=O)CCCC(=O)OC)cc2C1=O | {
"ESOL (logS)": -8.168827600000002,
"LogP": 0.8456999999999997,
"Molecular Weight": 398.3930000000003,
"QED": 0.5025665750563936
} | C16H18N2O8S | ['[16*]c1ccc2c(c1)C(=O)N(OS(=O)(=O)CC)C2=O', '[5*]N[5*]', '[1*]C(=O)CCCC([1*])=O', '[3*]OC'] | [['[1*]C(=O)CCCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)N(OS(=O)(=O)CC)C2=O', ['5', '16']]] |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1)C1CCCCC1 | {
"ESOL (logS)": -9.287183400000004,
"LogP": 4.454000000000003,
"Molecular Weight": 397.60700000000037,
"QED": 0.7700225786797279
} | C25H39N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']]] |
CC(C)(C)OC(=O)N1CCC(Sc2ncccc2C#N)CC1 | {
"ESOL (logS)": -5.140740400000002,
"LogP": 3.444880000000002,
"Molecular Weight": 319.4300000000001,
"QED": 0.8350581400068742
} | C16H21N3O2S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[11*]S[11*]', '[14*]c1ncccc1C#N'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[11*]S[11*]', '[14*]c1ncccc1C#N', ['11', '14']], ['[11*]S[11*]', '[5*]N1CCC([15*])CC1', ['11', '15']]] |
Cc1ccc(C(C)C)cc1OCCn1cncn1 | {
"ESOL (logS)": -6.554040800000001,
"LogP": 2.788920000000001,
"Molecular Weight": 245.326,
"QED": 0.8128482877927802
} | C14H19N3O | ['[16*]c1ccc(C)c([16*])c1', '[8*]C(C)C', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cncn1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C(C)C', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
O=C1Nc2cccc(C(F)(F)F)c2/C1=N/Nc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -5.900184200000001,
"LogP": 3.381900000000001,
"Molecular Weight": 350.25600000000003,
"QED": 0.6550047848795633
} | C15H9F3N4O3 | ['[16*]c1cccc2c1/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)N2', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc2c1/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)N2', ['8', '16']]] |
N#CCn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -6.1817264000000005,
"LogP": 1.7936799999999997,
"Molecular Weight": 318.34000000000003,
"QED": 0.7733895496613878
} | C17H14N6O | ['[8*]CC#N', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC#N', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
C#CCOc1ccc(CCNC(=O)C(NS(=O)(=O)N(C)C)c2ccccc2)cc1OC | {
"ESOL (logS)": -11.227370200000003,
"LogP": 1.5032000000000012,
"Molecular Weight": 445.54100000000017,
"QED": 0.5112317494484807
} | C22H27N3O5S | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]NS(=O)(=O)N(C)C', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]CC[8*]... |
CC1Cc2ccccc2N1c1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -8.787767400000003,
"LogP": 5.860400000000006,
"Molecular Weight": 521.5670000000002,
"QED": 0.3393067533679043
} | C32H25F2N3O2 | ['[5*]N1c2ccccc2CC1C', '[16*]c1ccc([16*])cc1', '[5*]N1CCN2C(=O)c3ccccc3[C@@]12[13*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN2C(=O)c3ccccc3[C@@]12[13*]', ['1', '5']], ['[5*]N1c2ccccc2CC1C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[5*]N1CCN2C(=O)c3ccccc3[C@@]12[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CC(C)(C)n1cc(NC(=O)c2cncc(Br)c2)cn1 | {
"ESOL (logS)": -4.9139798,
"LogP": 3.047900000000001,
"Molecular Weight": 323.194,
"QED": 0.92394594910217
} | C13H15BrN4O | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CC(C)CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccccn1 | {
"ESOL (logS)": -8.553655,
"LogP": 3.143600000000001,
"Molecular Weight": 314.385,
"QED": 0.8210563099032511
} | C18H22N2O3 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)O', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(OS(=O)(=O)c3cccc4c(S(=O)(=O)Oc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)cccc34)ccc2c1 | {
"ESOL (logS)": -13.700510800000004,
"LogP": 3.668400000000002,
"Molecular Weight": 860.8740000000004,
"QED": 0.11276857998527144
} | C30H20O18S6 | ['[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1', '[3*]OS(=O)(=O)c1cccc2c(S(=O)(=O)O[3*])cccc12', '[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1'] | [['[3*]OS(=O)(=O)c1cccc2c(S(=O)(=O)O[3*])cccc12', '[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1', ['3', '16']], ['[3*]OS(=O)(=O)c1cccc2c(S(=O)(=O)O[3*])cccc12', '[16*]c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1', ['3', '16']]] |
Cc1nc(N2CCN(CC3=Cc4ccccc4OC3)CC2)sc1C | {
"ESOL (logS)": -5.962678200000002,
"LogP": 3.357940000000002,
"Molecular Weight": 341.48000000000013,
"QED": 0.855864845998579
} | C19H23N3OS | ['[14*]c1nc(C)c(C)s1', '[5*]N1CCN([5*])CC1', '[4*]CC1=Cc2ccccc2OC1'] | [['[4*]CC1=Cc2ccccc2OC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c(C)s1', ['5', '14']]] |
O=C(CNC(=O)C1CCCC1)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.8981442,
"LogP": 1.9354999999999989,
"Molecular Weight": 331.4160000000001,
"QED": 0.7999743993436109
} | C18H25N3O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['... |
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1 | {
"ESOL (logS)": -8.727826,
"LogP": 2.943500000000001,
"Molecular Weight": 503.45500000000015,
"QED": 0.35117035669720753
} | C19H13F4N3O5S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)c(F)cc(F)c1F', ['6', '16']]] |
CN(Cc1ccccc1)C(=O)NCC(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -6.1299542,
"LogP": 2.4173,
"Molecular Weight": 323.39599999999996,
"QED": 0.9393078330487232
} | C19H21N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O | {
"ESOL (logS)": -41.08803890000001,
"LogP": -2.48928999999999,
"Molecular Weight": 1493.9180000000006,
"QED": 0.018511714417216454
} | C70H124N24O12 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)... | [['[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '... |
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -16.707367200000007,
"LogP": -1.247299999999991,
"Molecular Weight": 781.8010000000002,
"QED": 0.07445400789086376
} | C34H52N7O12P | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[4*][C@H](C(N)=O)[C@@H](C)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['3', ... |
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN)c1=O | {
"ESOL (logS)": -11.3988308,
"LogP": 2.875720000000002,
"Molecular Weight": 646.9559999999999,
"QED": 0.3007685646972975
} | C27H50N4O8SSi2 | ['[9*]n1cc(C)c(=O)n([9*])c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[Si](C)(C)C(C)(C)C', '[3*]O[Si](C)(C)C(C)(C)C', '[8*]CCCN'] | [['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', ['3', '4']], ['[3*]O[Si](C)(C)C(C)(C)C', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', ['3', '15']], ['[8*]CCCN', '[9*]n1cc(C)c(=O)n([9*])c1=O', ['8', '9']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@]2(OS(=O)(=O)C=C2N)[C@H]1[15*]', ['8', '13']], ['[9*]n1cc(C... |
CS(=O)(=O)CC1(C[NH2+][C@H]2CCC[C@@H](C3CC3)C2)CC1 | {
"ESOL (logS)": -6.7044002,
"LogP": 1.3434,
"Molecular Weight": 286.46100000000007,
"QED": 0.8009884474155208
} | C15H28NO2S+ | ['[8*]CS(C)(=O)=O', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*][NH2+][5*]', '[15*][C@H]1CCC[C@@H](C2CC2)C1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCC[C@@H](C2CC2)C1', ['5', '15']], ['[8*]CS(C)(=O)=O', '[15*]C1([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']]] |
COc1ccc(O[C@H]2CC[C@@]([NH3+])(C(N)=O)C2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.9155196000000005,
"LogP": 0.0007000000000010886,
"Molecular Weight": 296.303,
"QED": 0.5826339925998463
} | C13H18N3O5+ | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[3*]O[3*]', '[15*][C@H]1CC[C@]([15*])([NH3+])C1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[15*][C@H]1CC[C@]([15*])([NH3+])C1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[6*]C(N)=O', '[15*][C@H]1CC[C@]([15*])([NH3+])C1', ['6', '15']]] |
C[C@@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc21 | {
"ESOL (logS)": -8.761409400000005,
"LogP": 5.003880000000005,
"Molecular Weight": 527.5750000000003,
"QED": 0.37896852213593357
} | C30H27F2N5O2 | ['[4*]C[C@@H]([8*])C', '[5*]N1CCOCC1', '[7*]=Cc1ccc2c(c1)[nH]/c(=N/C#N)n2[9*]', '[7*]=C1c2ccc(F)cc2COc2cc(F)ccc21'] | [['[4*]C[C@@H]([8*])C', '[5*]N1CCOCC1', ['4', '5']], ['[7*]=Cc1ccc2c(c1)[nH]/c(=N/C#N)n2[9*]', '[7*]=C1c2ccc(F)cc2COc2cc(F)ccc21', ['7', '7']], ['[4*]C[C@@H]([8*])C', '[7*]=Cc1ccc2c(c1)[nH]/c(=N/C#N)n2[9*]', ['8', '9']]] |
Clc1ccc2c(c1)[C@H]1CNC[C@@H]1c1ccccc1O2 | {
"ESOL (logS)": -3.794100400000001,
"LogP": 3.9163000000000023,
"Molecular Weight": 271.747,
"QED": 0.784208208938289
} | C16H14ClNO | ['Clc1ccc2c(c1)[C@H]1CNC[C@@H]1c1ccccc1O2'] | [] |
CS(=O)(=O)C1CC(C(=O)N2CC[C@@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1 | {
"ESOL (logS)": -10.927263800000002,
"LogP": 4.839800000000004,
"Molecular Weight": 633.579,
"QED": 0.33588273867915713
} | C25H23F8NO5S2 | ['[15*]C1CC(S(C)(=O)=O)C1', '[1*]C([6*])=O', '[5*]N1CC[C@@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(C(F)(F)F)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC(S(C)(=O)=O)C1', ['6', '15']], ['[8*]C(F)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CC[C@@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1 | {
"ESOL (logS)": -11.207502400000003,
"LogP": 3.3968000000000016,
"Molecular Weight": 488.63200000000023,
"QED": 0.46745990662346876
} | C29H36N4O3 | ['[3*]OC', '[4*]CCC[8*]', '[16*]c1cc([16*])c2ncccc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*][C@H]1CCNC[C@@H]1[15*]', '[16*]c1ccn(C)c(=O)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCNC[C@@H]1[15*]', ['6', '15']], ['[4*]CCC[8*]', '[16*]c1cc([16*])c2ncccc2c1', ['8', '16']], ['[4*]C[8*]',... |
O=C(Nn1cnc2ccccc21)c1c[nH]nc1-c1ccccc1 | {
"ESOL (logS)": -5.315104,
"LogP": 2.8103000000000007,
"Molecular Weight": 303.325,
"QED": 0.6108277949701342
} | C17H13N5O | ['[6*]C(=O)Nn1cnc2ccccc21', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1'] | [['[6*]C(=O)Nn1cnc2ccccc21', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
Cl.Cl.O=[N+]([O-])c1ccc(CNCC2CCCC(CNCc3ccc([N+](=O)[O-])cc3)C2)cc1 | {
"ESOL (logS)": -12.891966400000005,
"LogP": 5.0324000000000035,
"Molecular Weight": 485.41200000000026,
"QED": 0.3607700822067738
} | C22H30Cl2N4O4 | ['Cl', 'Cl', '[16*]c1ccc([N+](=O)[O-])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCC([15*])C1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CCCC([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16'... |
Cc1ncsc1CNc1cc(N)cc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -4.8707652,
"LogP": 1.29322,
"Molecular Weight": 298.39300000000003,
"QED": 0.7365290749004793
} | C11H14N4O2S2 | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(N)cc(S(N)(=O)=O)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(N)cc(S(N)(=O)=O)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
Cn1c(CSc2nnnn2-c2cccc(F)c2)cc(=O)n(C)c1=O | {
"ESOL (logS)": -4.675243600000001,
"LogP": 0.4911000000000001,
"Molecular Weight": 348.3630000000001,
"QED": 0.6379167623956153
} | C14H13FN6O2S | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(CNc1ccccc1F)N1CCCN(Cc2nc3ccccc3[nH]2)CC1 | {
"ESOL (logS)": -7.303513000000001,
"LogP": 2.8484000000000007,
"Molecular Weight": 381.45500000000004,
"QED": 0.7134026215869733
} | C21H24FN5O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=C(NCc1cccnc1)c1cnc2sc3c(n2c1=O)CCCC3 | {
"ESOL (logS)": -4.943203600000001,
"LogP": 1.9598000000000002,
"Molecular Weight": 340.4080000000002,
"QED": 0.7906579298569661
} | C17H16N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1cnc2sc3c(n2c1=O)CCCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2sc3c(n2c1=O)CCCC3', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1ccccc1Nc1c(C(=O)N2CCCC2)cnc2ccc(F)cc12 | {
"ESOL (logS)": -6.899345400000001,
"LogP": 4.661920000000004,
"Molecular Weight": 349.409,
"QED": 0.7477691947668693
} | C21H20FN3O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[16*]c1cnc2ccc(F)cc2c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc2ccc(F)cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(F)cc2c1[16*]', ['6', '16']]] |
CS(=O)(=O)c1ccc(F)c(NC(=O)c2cscn2)c1 | {
"ESOL (logS)": -4.7470232,
"LogP": 1.938,
"Molecular Weight": 300.336,
"QED": 0.8788821487847639
} | C11H9FN2O3S2 | ['[16*]c1cc(S(C)(=O)=O)ccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(S(C)(=O)=O)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']]] |
C=CC(=O)N(C)C/C=C/c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2)c1C | {
"ESOL (logS)": -11.433681200000004,
"LogP": 4.960620000000003,
"Molecular Weight": 485.5630000000003,
"QED": 0.4393164161619804
} | C28H28FN5O2 | ['[1*]C(=O)C=C', '[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=Cc1c([14*])ncnc1N', '[16*]c1cc(F)cc([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[15*]C1CC1'] | [['[1*]C(=O)C=C', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC=[7*]', '[7*]=Cc1c([14*])ncnc1N', ['7', '7']], ['[7*]=Cc1c([14*]... |
CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 | {
"ESOL (logS)": -8.836835800000003,
"LogP": 3.4505000000000017,
"Molecular Weight": 437.5840000000004,
"QED": 0.7529390358021536
} | C26H35N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1', ['6', '16']]] |
COc1ccc(-c2nnn(-c3ccc(F)cc3)c2N)cc1C | {
"ESOL (logS)": -5.386340800000001,
"LogP": 2.972620000000001,
"Molecular Weight": 298.3210000000001,
"QED": 0.8070033564696163
} | C16H15FN4O | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[9*]n1nnc([14*])c1N', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1Cl | {
"ESOL (logS)": -8.973313600000001,
"LogP": 3.5553000000000017,
"Molecular Weight": 480.88300000000015,
"QED": 0.43913291555364486
} | C24H18ClFN4O4 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[9*]n1nc([14*])c2cc... |
Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@H](C)C(C)(C)C3)n1 | {
"ESOL (logS)": -6.062031600000003,
"LogP": 4.769420000000003,
"Molecular Weight": 333.4350000000002,
"QED": 0.7347587067584805
} | C21H23N3O | ['[14*]c1cccc(C)n1', '[14*]c1nn2c(c1[16*])[C@H](C)C(C)(C)C2', '[16*]c1ccc(O)cc1'] | [['[14*]c1cccc(C)n1', '[14*]c1nn2c(c1[16*])[C@H](C)C(C)(C)C2', ['14', '14']], ['[14*]c1nn2c(c1[16*])[C@H](C)C(C)(C)C2', '[16*]c1ccc(O)cc1', ['16', '16']]] |
Cc1nnc(CN2CCc3sccc3C2C2CC2)o1 | {
"ESOL (logS)": -5.295157000000001,
"LogP": 2.948920000000001,
"Molecular Weight": 275.37700000000007,
"QED": 0.8634149224048105
} | C14H17N3OS | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[5*]N1CCc2sccc2C1C1CC1'] | [['[4*]C[8*]', '[5*]N1CCc2sccc2C1C1CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']]] |
Cc1ccc(-c2cc(C(=O)NCc3cccnc3)c(C)o2)cc1 | {
"ESOL (logS)": -6.885180200000001,
"LogP": 3.888440000000002,
"Molecular Weight": 306.36500000000007,
"QED": 0.7953406984452225
} | C19H18N2O2 | ['[16*]c1ccc(C)cc1', '[14*]c1cc([16*])c(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc([16*])c(C)o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(NC(=O)N1CCc2cc(F)ccc2C1)C(C)N1CCOCC1 | {
"ESOL (logS)": -5.137260600000001,
"LogP": 2.0026,
"Molecular Weight": 335.4230000000002,
"QED": 0.9189179528072126
} | C18H26FN3O2 | ['[4*]C(C)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[4*]C(C)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C([4*])C', '[5*]N1CCOCC1', ['4', '5']]] |
Cc1nc2[nH]c(-c3ccc4[nH]ncc4c3)cc(=O)n2n1 | {
"ESOL (logS)": -2.5685084,
"LogP": 1.2693199999999996,
"Molecular Weight": 266.264,
"QED": 0.5423903394879138
} | C13H10N6O | ['[14*]c1cc(=O)n2nc(C)nc2[nH]1', '[16*]c1ccc2[nH]ncc2c1'] | [['[14*]c1cc(=O)n2nc(C)nc2[nH]1', '[16*]c1ccc2[nH]ncc2c1', ['14', '16']]] |
Cc1nc(C)c(C(=O)NCCN2CCN(c3ccccc3)CC2)s1 | {
"ESOL (logS)": -6.7363230000000005,
"LogP": 2.31194,
"Molecular Weight": 344.48400000000004,
"QED": 0.9042351824705244
} | C18H24N4OS | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']]] |
N#Cc1c(NCCCN)sc(C(=O)c2ccc(Br)s2)c1N | {
"ESOL (logS)": -7.9100728,
"LogP": 3.0176800000000004,
"Molecular Weight": 385.31200000000007,
"QED": 0.5237446199830901
} | C13H13BrN4OS2 | ['[14*]c1sc([14*])c(C#N)c1N', '[5*]N[5*]', '[4*]CCCN', '[6*]C([6*])=O', '[14*]c1ccc(Br)s1'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1N', ['5', '14']], ['[6*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1N', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccc(Br)s1', ['6', '14']]] |
COc1ccc2cc3[n+](c4c2c1N(CCCN1CCOCC1)C=C4)CCc1cc2c(cc1-3)OCO2.[Cl-] | {
"ESOL (logS)": -6.674672600000003,
"LogP": 0.6047000000000016,
"Molecular Weight": 508.01800000000037,
"QED": 0.4715849310209992
} | C28H30ClN3O4 | ['[3*]OC', '[5*]N1C=Cc2c3c1c([16*])ccc3cc1[n+]2CCc2cc3c(cc2-1)OCO3', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[Cl-]'] | [['[3*]OC', '[5*]N1C=Cc2c3c1c([16*])ccc3cc1[n+]2CCc2cc3c(cc2-1)OCO3', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1C=Cc2c3c1c([16*])ccc3cc1[n+]2CCc2cc3c(cc2-1)OCO3', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
Cn1ccc(NC(=O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)n1 | {
"ESOL (logS)": -5.555238800000001,
"LogP": 2.876900000000001,
"Molecular Weight": 335.28900000000004,
"QED": 0.8003645416051918
} | C15H12F3N5O | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCCCc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)CCNCC3)cc1 | {
"ESOL (logS)": -8.557485800000002,
"LogP": 3.542500000000002,
"Molecular Weight": 372.53400000000016,
"QED": 0.8436710960450033
} | C21H28N2O2S | ['[8*]CCCC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[16*]c1ccc2c(c1)CCNCC2'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc2c(c1)CCNCC2', ['5', '16']], ['[8*]CCCC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C/[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O | {
"ESOL (logS)": -10.468518800000007,
"LogP": -0.7732999999999877,
"Molecular Weight": 790.919,
"QED": 0.15007282722002155
} | C40H54N8O9 | ['[8*][C@@H](C)CC', '[13*][C@@H]1/N=C/[C@H]([13*])NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC1=O', '[8*]CCC(N)=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CO'] | [['[8*][C@@H](C)CC', '[13*][C@@H]1/N=C/[C@H]([13*])NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC1=O', ['8', '13']], ['[8*]CCC(N)=O', '[13*][C@@H]1/N=C/[C@H]([13*])NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC1=O', ['8', '13']], ['[8*]... |
CCn1c(=O)/c(=C\c2ccc(C)cc2C)s/c1=C(\C#N)C(=O)C(C)C | {
"ESOL (logS)": -6.100818600000001,
"LogP": 2.2747200000000003,
"Molecular Weight": 354.47500000000014,
"QED": 0.8460839682408495
} | C20H22N2O2S | ['[8*]CC', '[9*]n1c(=O)/c(=C\\c2ccc(C)cc2C)s/c1=C(\\C#N)C(=O)C(C)C'] | [['[8*]CC', '[9*]n1c(=O)/c(=C\\c2ccc(C)cc2C)s/c1=C(\\C#N)C(=O)C(C)C', ['8', '9']]] |
CC(=O)c1cccc(NC(=O)CCSc2ccccn2)c1 | {
"ESOL (logS)": -7.9575876,
"LogP": 3.405100000000001,
"Molecular Weight": 300.383,
"QED": 0.6558670490142176
} | C16H16N2O2S | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CCOC(=O)CN(C)C(=O)Nc1cccc(OC)c1 | {
"ESOL (logS)": -5.9459014,
"LogP": 1.7220000000000002,
"Molecular Weight": 266.297,
"QED": 0.8239355233954241
} | C13H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']... |
CC[C@H](N)C(=O)N1CCC[C@H](C(N)=O)C1 | {
"ESOL (logS)": -2.7043302,
"LogP": -0.5523999999999989,
"Molecular Weight": 213.28099999999995,
"QED": 0.6586830704226138
} | C10H19N3O2 | ['[1*]C(=O)[C@@H](N)CC', '[5*]N1CCC[C@H]([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)[C@@H](N)CC', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC[C@H]([15*])C1', ['6', '15']]] |
O=C(c1sc2ccccc2c1Cl)n1nc(-c2ccc([N+](=O)[O-])s2)cc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.100389600000003,
"LogP": 7.396800000000003,
"Molecular Weight": 500.38800000000015,
"QED": 0.19034949802723958
} | C22H11Cl2N3O3S2 | ['[6*]C(=O)n1nc([14*])cc1[14*]', '[14*]c1sc2ccccc2c1Cl', '[14*]c1ccc([N+](=O)[O-])s1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)n1nc([14*])cc1[14*]', '[14*]c1sc2ccccc2c1Cl', ['6', '14']], ['[6*]C(=O)n1nc([14*])cc1[14*]', '[14*]c1ccc([N+](=O)[O-])s1', ['14', '14']], ['[6*]C(=O)n1nc([14*])cc1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CCO2)O1 | {
"ESOL (logS)": -2.8634074,
"LogP": 0.39119999999999955,
"Molecular Weight": 294.34700000000004,
"QED": 0.735273675036962
} | C16H22O5 | ['[8*]CCO', '[13*][C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CCO2)O1'] | [['[8*]CCO', '[13*][C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CCO2)O1', ['8', '13']]] |
C[C@H](COc1cc(F)ccc1Cl)NC(=O)[C@]1(C)C[C@](C)(Cl)C1 | {
"ESOL (logS)": -8.122045000000004,
"LogP": 4.160200000000003,
"Molecular Weight": 348.2450000000001,
"QED": 0.8117650644832773
} | C16H20Cl2FNO2 | ['[4*]C[C@H]([4*])C', '[3*]O[3*]', '[16*]c1cc(F)ccc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@]1(C)C[C@](C)(Cl)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(F)ccc1Cl', ['3', '16']], ['[4*]C[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]1(C)C[C@](C)(Cl)C1', ['6', '15']]] |
COc1ccccc1S(=O)(=O)/C=C/c1ccccc1Cl | {
"ESOL (logS)": -6.906189200000002,
"LogP": 3.7932000000000032,
"Molecular Weight": 308.78600000000006,
"QED": 0.8627253130585323
} | C15H13ClO3S | ['[3*]OC', '[16*]c1ccccc1S(=O)(=O)/C=C/c1ccccc1Cl'] | [['[3*]OC', '[16*]c1ccccc1S(=O)(=O)/C=C/c1ccccc1Cl', ['3', '16']]] |
CCOC(=O)c1csc2nc(C(C)C)[nH]c(=O)c12 | {
"ESOL (logS)": -4.7545573999999995,
"LogP": 2.2847,
"Molecular Weight": 266.322,
"QED": 0.865028146198385
} | C12H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['6', '16']], ['[8*]C(C)C', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['8', '14']]] |
Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc4ccccc4cn1)C(=O)N3CC2 | {
"ESOL (logS)": -6.4598036000000025,
"LogP": 3.313200000000002,
"Molecular Weight": 447.4980000000003,
"QED": 0.4706834363218244
} | C27H21N5O2 | ['[13*][C@@H]1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O', ['5', '13']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2cn1', ['6', '14']]] |
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