smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(CCC(=O)NCc2ccco2)cc1OC | {
"ESOL (logS)": -8.0877062,
"LogP": 2.5458000000000007,
"Molecular Weight": 289.3310000000001,
"QED": 0.850629714291542
} | C16H19NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(C)c1ccccc1N1C(=O)Cc2ccccc2C1=O | {
"ESOL (logS)": -5.149786800000001,
"LogP": 3.539500000000002,
"Molecular Weight": 279.339,
"QED": 0.7884620245862614
} | C18H17NO2 | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)Cc2ccccc2C1=O'] | [['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1C(=O)Cc2ccccc2C1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
COc1ccccc1CN1CCN(C(c2ccccc2Cl)C(O)c2ccccc2)CC1.Cl.O | {
"ESOL (logS)": -10.596111800000006,
"LogP": 4.538200000000008,
"Molecular Weight": 491.4590000000002,
"QED": 0.5272809000472066
} | C26H32Cl2N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C([8*])O', '[16*]c1ccccc1Cl', '[16*]c1ccccc1', 'Cl', 'O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1Cl', ['8', '16']], ['[4*]C([8*])C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)C1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1 | {
"ESOL (logS)": -4.190820400000001,
"LogP": -0.021499999999999964,
"Molecular Weight": 322.3170000000001,
"QED": 0.6677922496397302
} | C15H18N2O6 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1O', ['6', '16']]] |
Cc1cc(NS(=O)(=O)c2cnc3onc(C)c3c2)no1 | {
"ESOL (logS)": -4.3825275999999995,
"LogP": 1.6284399999999997,
"Molecular Weight": 294.29200000000003,
"QED": 0.7808480275351481
} | C11H10N4O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnc2onc(C)c2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc2onc(C)c2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
O=C1C=C(c2ccc3c(c2)OCO3)CCC1 | {
"ESOL (logS)": -3.3302341999999996,
"LogP": 2.5517000000000003,
"Molecular Weight": 216.2359999999999,
"QED": 0.7232846662694585
} | C13H12O3 | ['O=C1C=C(c2ccc3c(c2)OCO3)CCC1'] | [] |
Cc1cc(Br)cc(C)c1NS(=O)(=O)c1cn[nH]c1C | {
"ESOL (logS)": -5.6901546000000005,
"LogP": 2.8982599999999996,
"Molecular Weight": 344.2340000000001,
"QED": 0.8990554660052406
} | C12H14BrN3O2S | ['[16*]c1c(C)cc(Br)cc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)cc(Br)cc1C', ['5', '16']]] |
CN1CCOC(C(=O)N2CCC(=Cc3ccccc3)CC2)C1 | {
"ESOL (logS)": -4.258982400000001,
"LogP": 2.0229999999999997,
"Molecular Weight": 300.4020000000001,
"QED": 0.8375782982753395
} | C18H24N2O2 | ['[13*]C1CN(C)CCO1', '[1*]C([6*])=O', '[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CN(C)CCO1', ['6', '13']], ['[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1', ['7', '7']]] |
Clc1ccc(C[NH2+]CCCn2cnc3ccccc32)o1 | {
"ESOL (logS)": -7.3537308,
"LogP": 2.4364,
"Molecular Weight": 290.77400000000006,
"QED": 0.7089393140558085
} | C15H17ClN3O+ | ['[14*]c1ccc(Cl)o1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc21'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc(Cl)o1', ['8', '14']]] |
CC1CCCN(C(=O)c2coc(-c3ccc(CNC(=O)Cc4ccccc4)cc3)n2)C1 | {
"ESOL (logS)": -9.104293800000002,
"LogP": 4.072600000000003,
"Molecular Weight": 417.5090000000002,
"QED": 0.6559543132725015
} | C25H27N3O3 | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[1... |
COc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1N | {
"ESOL (logS)": -7.7303844,
"LogP": 1.9517,
"Molecular Weight": 313.357,
"QED": 0.6016476782108392
} | C17H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COC(=O)NCCOC(=O)C1CC1c1c(F)cccc1F | {
"ESOL (logS)": -6.3050176,
"LogP": 1.9675000000000002,
"Molecular Weight": 299.27299999999997,
"QED": 0.6666572895044879
} | C14H15F2NO4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1c(F)cccc1F', ['15', '16']]] |
CN(Cc1cccc(N(C)C)c1)C(=O)c1cccnc1OCC(F)F | {
"ESOL (logS)": -8.852293200000002,
"LogP": 3.0637000000000016,
"Molecular Weight": 349.38100000000003,
"QED": 0.7707049378205726
} | C18H21F2N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*]... |
Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1 | {
"ESOL (logS)": -8.931654000000002,
"LogP": 3.9117200000000025,
"Molecular Weight": 448.59200000000016,
"QED": 0.5322182647087818
} | C25H28N4O2S | ['[1*]C(=O)[C@@H]1CCc2sc(C)nc21', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])N1', '[8*]C([8*])O', '[16*]c1cccnc1'] | [['[1*]C(=O)[C@@H]1CCc2sc(C)nc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])N1', ['8', '13']], ['[8*]C([8*])O', '[13*][C@@H]1CC[C@H]([13*])N1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1cccnc1'... |
COC[C@H](C)CC(=O)N(C)Cc1ccc(C#CCO)cc1 | {
"ESOL (logS)": -6.856807,
"LogP": 1.6614000000000002,
"Molecular Weight": 289.37499999999994,
"QED": 0.8103850140754449
} | C17H23NO3 | ['[3*]OC', '[1*]C(=O)C[C@@H](C)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#CCO)cc1'] | [['[1*]C(=O)C[C@@H](C)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[C@@H](C)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#CCO)cc1', ['8', '16']]] |
COc1cccc(-c2nn(C)c3c2C(=O)CC(C)C3)c1OC | {
"ESOL (logS)": -5.3998786,
"LogP": 2.869300000000001,
"Molecular Weight": 300.358,
"QED": 0.874369347870403
} | C17H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[14*]c1nn(C)c2c1C(=O)CC(C)C2', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[14*]c1nn(C)c2c1C(=O)CC(C)C2', '[16*]c1cccc([16*])c1[16*]', ['14', '16']]] |
CCCCC(=O)Nc1ccc(NC(=O)Cn2cc(Cl)cn2)cc1 | {
"ESOL (logS)": -8.7812604,
"LogP": 3.3039000000000014,
"Molecular Weight": 334.807,
"QED": 0.8152494083196681
} | C16H19ClN4O2 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']]] |
O=C(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NO | {
"ESOL (logS)": -5.209988599999999,
"LogP": -0.3060000000000002,
"Molecular Weight": 266.253,
"QED": 0.3201715418200838
} | C12H14N2O5 | ['[1*]C(=O)CC(=O)O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)NO', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)NO', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCN(CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC | {
"ESOL (logS)": -17.920668600000003,
"LogP": 1.9493000000000047,
"Molecular Weight": 718.8080000000001,
"QED": 0.09660246891288098
} | C37H46N6O9 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccc... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[... |
CC1=C(O)C(=O)C2=C(C1=O)[C@@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@@H]2C | {
"ESOL (logS)": -6.774834000000002,
"LogP": 3.6662000000000026,
"Molecular Weight": 332.4400000000001,
"QED": 0.6083444509054744
} | C20H28O4 | ['[15*][C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(O)C2=O', '[7*]=CC[C@@H]([8*])C', '[7*]=CC(C)(C)O'] | [['[7*]=CC[C@@H]([8*])C', '[7*]=CC(C)(C)O', ['7', '7']], ['[7*]=CC[C@@H]([8*])C', '[15*][C@H]1CC[C@H](C)C2=C1C(=O)C(C)=C(O)C2=O', ['8', '15']]] |
COC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -7.950077200000001,
"LogP": 2.516420000000001,
"Molecular Weight": 389.4730000000002,
"QED": 0.710084273833957
} | C20H23NO5S | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])OC[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[5*]N1[C@H]([13*])OC[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])OC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[5*]N1[C@H]([13*])OC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1[C@H]2CCC[C@@H]1C[C@@H](NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2 | {
"ESOL (logS)": -15.324212200000005,
"LogP": 6.830200000000007,
"Molecular Weight": 758.9010000000002,
"QED": 0.056587599710385544
} | C42H42N6O6S | ['[15*][C@@H]1C[C@H]2CCC[C@@H](C1)N2C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc21', '[4*]CCCC[8*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1c2ccc(=O)cc-2oc2cc(O)ccc12', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]2CCC[C@@H](C1)N2C', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc21', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c... |
CC(=O)c1ccc2c(c1)CCN2 | {
"ESOL (logS)": -2.5515007999999995,
"LogP": 1.8571999999999995,
"Molecular Weight": 161.20399999999995,
"QED": 0.636775660757366
} | C10H11NO | ['[6*]C(C)=O', '[16*]c1ccc2c(c1)CCN2'] | [['[6*]C(C)=O', '[16*]c1ccc2c(c1)CCN2', ['6', '16']]] |
c1ccc2c(c1)cc(-c1nnn[nH]1)c1nnnn12 | {
"ESOL (logS)": -1.8172147999999995,
"LogP": 0.45759999999999934,
"Molecular Weight": 238.214,
"QED": 0.5169243956162866
} | C10H6N8 | ['[16*]c1cc2ccccc2n2nnnc12', '[14*]c1nnn[nH]1'] | [['[14*]c1nnn[nH]1', '[16*]c1cc2ccccc2n2nnnc12', ['14', '16']]] |
COC(=O)c1ccc(COC(=O)c2ccccn2)cc1 | {
"ESOL (logS)": -5.5537624,
"LogP": 2.2252,
"Molecular Weight": 271.272,
"QED": 0.7976558854136222
} | C15H13NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)Nc1nc(COC(=O)c2cc3c(s2)CCCC3)cs1 | {
"ESOL (logS)": -6.565159600000002,
"LogP": 3.3988000000000023,
"Molecular Weight": 336.4380000000001,
"QED": 0.869005504613197
} | C15H16N2O3S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)N(CC(C)(C)O)C(=O)NCc1c(F)c(F)cc(F)c1F | {
"ESOL (logS)": -7.209596800000001,
"LogP": 2.9339000000000013,
"Molecular Weight": 336.329,
"QED": 0.6416068045725568
} | C15H20F4N2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC(C)(C)O', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(F)c(F)cc(F)c1F', ['8', '16']]] |
COC(=O)CC1(C(=O)OC)OC(=O)c2ccccc2N1C | {
"ESOL (logS)": -3.8734329999999995,
"LogP": 0.7255999999999998,
"Molecular Weight": 293.27500000000003,
"QED": 0.599721878640341
} | C14H15NO6 | ['[3*]OC', '[1*]C(=O)C[8*]', '[13*]C1([13*])OC(=O)c2ccccc2N1C', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[13*]C1([13*])OC(=O)c2ccccc2N1C', ['6', '13']], ['[1*]C(=O)C[8*]', '[13*]C1([13*])OC(=O)c2ccccc2N1C', ['8', '13']]] |
COc1ccc(N[C@H](C[S+]([O-])c2ccc(C)cc2)C(F)(F)F)cc1 | {
"ESOL (logS)": -8.84902,
"LogP": 4.154220000000002,
"Molecular Weight": 357.397,
"QED": 0.7899779479910782
} | C17H18F3NO2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*][C@H](C[S+]([O-])c1ccc(C)cc1)C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](C[S+]([O-])c1ccc(C)cc1)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 | {
"ESOL (logS)": -3.190817600000001,
"LogP": -0.8817999999999984,
"Molecular Weight": 195.218,
"QED": 0.6772418117540163
} | C10H13NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*][C@@H]([NH3+])CC(=O)[O-]'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@@H]([NH3+])CC(=O)[O-]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]... | {
"ESOL (logS)": -54.644832700000016,
"LogP": -3.841629999999965,
"Molecular Weight": 2208.557999999999,
"QED": 0.009876466962357257
} | C105H154N28O25 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', ... |
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1 | {
"ESOL (logS)": -8.156488200000002,
"LogP": 1.1073,
"Molecular Weight": 380.4660000000002,
"QED": 0.4333912379629711
} | C18H24N2O5S | ['[1*]C(=O)[C@@H](S)C(C)C', '[5*]N[5*]', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H](S)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1', ['8', '16']]] |
O=C(O)CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1F | {
"ESOL (logS)": -7.814681,
"LogP": 2.598200000000001,
"Molecular Weight": 359.32500000000005,
"QED": 0.8304725978115648
} | C15H12F3NO4S | ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', '[16*]c1ccccc1F'] | [['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccccc1F', ['8', '16']]] |
CCCOCC(=O)Nc1cc(Br)c(=O)n(C)c1 | {
"ESOL (logS)": -6.0426942,
"LogP": 1.5129,
"Molecular Weight": 303.156,
"QED": 0.8389115225869324
} | C11H15BrN2O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Br)c(=O)n(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(Br)c(=O)n(C)c1', ['5', '16']]] |
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Br)cc1 | {
"ESOL (logS)": -4.014719400000001,
"LogP": 2.8435000000000015,
"Molecular Weight": 350.212,
"QED": 0.597115171815651
} | C16H16BrNO3 | ['Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Br)cc1'] | [] |
COC(=O)C1CN(Cc2ccccc2OC2CCCC2)CCO1 | {
"ESOL (logS)": -6.690820200000001,
"LogP": 2.3818,
"Molecular Weight": 319.4010000000002,
"QED": 0.7799894454422385
} | C18H25NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(CCn2c(C(=O)NN3CCC4(CC3)OCCO4)c(-c3ccc(OC)c(OC)c3)c3c4cc(OC)c(OC)cc4oc(=O)c32)cc1OC | {
"ESOL (logS)": -15.592055600000004,
"LogP": 5.192700000000006,
"Molecular Weight": 729.7830000000002,
"QED": 0.16903089475296634
} | C39H43N3O11 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC[8*]', '[9*]n1c([14*])c([16*])c2c3cc([16*])c([16*])cc3oc(=O)c21', '[6*]C(=O)NN1CCC2(CC1)OCCO2', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2c3cc([16*])c([16*])cc3oc(=O)c21', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])c([16*])c2c3cc([16*])c([16*])cc3oc(=O)c21... |
CCC[C@@]1(C)C(=O)CCC2C3CCC(O)C3(C)CCC21 | {
"ESOL (logS)": -5.342536200000002,
"LogP": 3.959100000000004,
"Molecular Weight": 278.436,
"QED": 0.8298706254196213
} | C18H30O2 | ['[8*]CCC', '[15*][C@@]1(C)C(=O)CCC2C3CCC(O)C3(C)CCC21'] | [['[8*]CCC', '[15*][C@@]1(C)C(=O)CCC2C3CCC(O)C3(C)CCC21', ['8', '15']]] |
CC(C)NC(=O)Cc1csc(NC(=O)c2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.7755454,
"LogP": 2.6016000000000004,
"Molecular Weight": 321.377,
"QED": 0.8890322912228861
} | C15H16FN3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CN(C)CCSc1nc2ccccc2cc1-c1ccc(C#N)cc1.Cl | {
"ESOL (logS)": -8.624367600000003,
"LogP": 4.8489800000000045,
"Molecular Weight": 369.9210000000001,
"QED": 0.6025849015814935
} | C20H20ClN3S | ['[5*]N(C)C', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2cc1[16*]', '[16*]c1ccc(C#N)cc1', 'Cl'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2cc1[16*]', ['11', '14']], ['[14*]c1nc2ccccc2cc1[16*]', '[16*]c1ccc(C#N)cc1', ['16', '16']]] |
Nc1ccc2c(c1)C(=O)c1cc(N)ccc1C2=O | {
"ESOL (logS)": -1.9457571999999999,
"LogP": 1.6264,
"Molecular Weight": 238.24599999999998,
"QED": 0.5826021477539957
} | C14H10N2O2 | ['Nc1ccc2c(c1)C(=O)c1cc(N)ccc1C2=O'] | [] |
N#CCNC(=O)Cc1nnc(C(F)(F)c2nc3ccc(-c4ccccc4)cc3s2)o1 | {
"ESOL (logS)": -8.700872400000002,
"LogP": 3.668680000000002,
"Molecular Weight": 425.4200000000001,
"QED": 0.4728158463050722
} | C20H13F2N5O2S | ['[4*]CC#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', '[8*]C([8*])(F)F', '[14*]c1nc2ccc([16*])cc2s1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])(F)F', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])(F)F', '[14*]c1nc2ccc([16*])cc2s1', ['8', '14']], ['[14*]c1nc2ccc([16*])cc2s1', '[16*]c1ccccc1', ['16', '16']... |
CCCOCC(=O)Nc1ccc(S(C)(=O)=O)cc1C | {
"ESOL (logS)": -6.8303436,
"LogP": 1.76362,
"Molecular Weight": 285.365,
"QED": 0.8084010615411219
} | C13H19NO4S | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C', ['5', '16']]] |
C[C@@H]([NH2+]C1CCC(Oc2ccc(C#N)cn2)CC1)c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -7.9739902,
"LogP": 2.876080000000001,
"Molecular Weight": 367.4290000000001,
"QED": 0.6240796950192323
} | C20H23N4O3+ | ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ccc(C#N)cn1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
CC[C@H](CO)[NH2+]Cc1ccc(OC)c(Br)c1 | {
"ESOL (logS)": -6.622956599999999,
"LogP": 1.2920000000000003,
"Molecular Weight": 289.193,
"QED": 0.8287629708540935
} | C12H19BrNO2+ | ['[4*][C@H](CC)CO', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*][C@H](CC)CO', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']]] |
CC(C)N(C(=O)n1ccnc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.911461600000001,
"LogP": 3.4196000000000017,
"Molecular Weight": 263.728,
"QED": 0.8326522004550003
} | C13H14ClN3O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)n1ccnc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)n1ccnc1', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCc1ccc(/C(=C\CC(N)C(=O)O)c2ccc(F)cc2F)cc1CC | {
"ESOL (logS)": -9.708058200000002,
"LogP": 4.323300000000002,
"Molecular Weight": 359.4160000000001,
"QED": 0.7736422765032603
} | C21H23F2NO2 | ['[8*]CC', '[7*]=C(c1ccc([16*])c([16*])c1)c1ccc(F)cc1F', '[7*]=CCC(N)C(=O)O', '[8*]CC'] | [['[7*]=C(c1ccc([16*])c([16*])c1)c1ccc(F)cc1F', '[7*]=CCC(N)C(=O)O', ['7', '7']], ['[8*]CC', '[7*]=C(c1ccc([16*])c([16*])c1)c1ccc(F)cc1F', ['8', '16']], ['[8*]CC', '[7*]=C(c1ccc([16*])c([16*])c1)c1ccc(F)cc1F', ['8', '16']]] |
O=C1C(Cl)=C(NCc2cn(C[Se]c3ccccc3)nn2)C(=O)c2ccccc21 | {
"ESOL (logS)": -7.843464800000001,
"LogP": 1.8845,
"Molecular Weight": 457.77900000000017,
"QED": 0.572079981359514
} | C20H15ClN4O2Se | ['[5*]NC1=C(Cl)C(=O)c2ccccc2C1=O', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[Se]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC1=C(Cl)C(=O)c2ccccc2C1=O', ['4', '5']], ['[8*]C[Se]c1ccccc1', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
Cc1ccc(Cl)cc1NC(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -4.7204628,
"LogP": 2.0986199999999995,
"Molecular Weight": 279.73100000000005,
"QED": 0.9036627895100521
} | C12H14ClN5O | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
COc1ccc(OC)c(CN(C)C(=O)c2scnc2C2CC2)c1 | {
"ESOL (logS)": -8.096272000000003,
"LogP": 3.3099000000000025,
"Molecular Weight": 332.42500000000007,
"QED": 0.8142247818650431
} | C17H20N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14... |
Clc1nc2ccccc2nc1NCc1ccccc1 | {
"ESOL (logS)": -5.922396000000001,
"LogP": 3.8953000000000015,
"Molecular Weight": 269.73499999999996,
"QED": 0.7836804074080778
} | C15H12ClN3 | ['[14*]c1nc2ccccc2nc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1Cl', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(Cl)ccc2c(=O)c(C(=O)NCCc3cccs3)c[nH]c12 | {
"ESOL (logS)": -6.840471400000002,
"LogP": 3.5239200000000013,
"Molecular Weight": 346.839,
"QED": 0.758823512004238
} | C17H15ClN2O2S | ['[16*]c1c[nH]c2c(C)c(Cl)ccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2c(C)c(Cl)ccc2c1=O', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCNC(=O)N[C@@H](c1ccc(F)cc1)C(C)(C)C | {
"ESOL (logS)": -5.462624600000001,
"LogP": 3.232000000000002,
"Molecular Weight": 252.33299999999997,
"QED": 0.8516212674255007
} | C14H21FN2O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C(C)(C)C', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C(C)(C)C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cnn(C2CN(Cc3csc(COc4ccccc4)n3)C2)c1 | {
"ESOL (logS)": -8.063672,
"LogP": 3.283920000000002,
"Molecular Weight": 340.45200000000006,
"QED": 0.6905777211696571
} | C18H20N4OS | ['[9*]n1cc(C)cn1', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1cc(C)cn1', '[5*]N1CC([15*])C1', ['9', '15']]] |
CN(CCS(N)(=O)=O)S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -4.8802,
"LogP": -0.26529999999999965,
"Molecular Weight": 296.345,
"QED": 0.808739314959844
} | C9H13FN2O4S2 | ['[5*]N([5*])C', '[4*]CCS(N)(=O)=O', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[4*]CCS(N)(=O)=O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
Nc1nc(O)c2ncn(C3CC(O)C(CO)S3)c2n1 | {
"ESOL (logS)": -1.8855225999999994,
"LogP": -0.5286000000000004,
"Molecular Weight": 283.313,
"QED": 0.5784340623554207
} | C10H13N5O3S | ['[9*]n1cnc2c(O)nc(N)nc21', '[13*]C1CC(O)C([13*])S1', '[8*]CO'] | [['[8*]CO', '[13*]C1CC(O)C([13*])S1', ['8', '13']], ['[9*]n1cnc2c(O)nc(N)nc21', '[13*]C1CC(O)C([13*])S1', ['9', '13']]] |
CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1 | {
"ESOL (logS)": -18.330557400000004,
"LogP": 7.678500000000008,
"Molecular Weight": 756.952,
"QED": 0.11204910563840677
} | C44H52N8O4 | ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])[nH]1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N([5*])[5*]', [... |
Cc1c(C(N)=O)nnn1-c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -3.919158,
"LogP": 1.9814199999999995,
"Molecular Weight": 271.107,
"QED": 0.9070374771069435
} | C10H8Cl2N4O | ['[9*]n1nnc([14*])c1C', '[6*]C(N)=O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[6*]C(N)=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1cc(Cl)cc(Cl)c1', ['9', '16']]] |
CC(=O)Nc1ccc2c(c1)C(=Nc1ccc(C)cc1)c1ccccc1-2 | {
"ESOL (logS)": -6.360513400000002,
"LogP": 5.102920000000004,
"Molecular Weight": 326.39900000000006,
"QED": 0.5466782608536438
} | C22H18N2O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=Nc1ccc(C)cc1)c1ccccc1-2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=Nc1ccc(C)cc1)c1ccccc1-2', ['5', '16']]] |
COc1cc2cc(CN(CCc3ccccc3C)C(S)=NCCCN(C)C)c(O)nc2cc1OC | {
"ESOL (logS)": -13.396776000000006,
"LogP": 4.548220000000006,
"Molecular Weight": 496.6770000000003,
"QED": 0.17570653895905253
} | C27H36N4O3S | ['[3*]OC', '[16*]c1cc2cc([16*])c(O)nc2cc1[16*]', '[4*]C[8*]', '[4*]CCCN=C(S)N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1C', '[5*]N(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2cc([16*])c(O)nc2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc([16*])c(O)nc2cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[4*]CCCN=C(S)N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[4*]CCCN=C(S)N([5*])[5*]', ['4', '5']], ['[4*]CCCN=C(S)N([5*])[5*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc2cc... |
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)Nc2nn[nH]n2)n1 | {
"ESOL (logS)": -7.859614,
"LogP": 1.8965999999999994,
"Molecular Weight": 382.38000000000005,
"QED": 0.5257576460422517
} | C18H18N6O4 | ['[8*]CC', '[16*]c1cc([16*])c(O)cc1[16*]', '[6*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nn[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nn[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1cc([16*])c(O)cc1[16*]', ['6', '16']], ['[4*]C[8*]... |
CCC[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N | {
"ESOL (logS)": -12.048547000000001,
"LogP": 4.621500000000001,
"Molecular Weight": 563.71,
"QED": 0.112387691344146
} | C32H37N9O+2 | ['[16*]c1c[n+](CCC)c(N)nc1N', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[5*]N[5*]', '[16*]c1cc[n+](CCC)c2ccc(N)cc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc[n+](CCC)c2ccc(N)cc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[16*]c1c[n+](CCC)c(N)nc1N', '[16*]c1ccc([16*]... |
COCc1ccc(C(=O)NC(C)c2ccncc2)o1 | {
"ESOL (logS)": -6.2803766,
"LogP": 2.3120000000000003,
"Molecular Weight": 260.293,
"QED": 0.8955834453469325
} | C14H16N2O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
CCCCCCc1cn(C(=O)CCCC(=O)O)c2ccccc12 | {
"ESOL (logS)": -11.126856600000002,
"LogP": 4.659200000000004,
"Molecular Weight": 315.41299999999995,
"QED": 0.6846354846004996
} | C19H25NO3 | ['[8*]CCCCCC', '[16*]c1cn(C(=O)CCCC(=O)O)c2ccccc12'] | [['[8*]CCCCCC', '[16*]c1cn(C(=O)CCCC(=O)O)c2ccccc12', ['8', '16']]] |
COc1ccc(S(=O)(=O)Nc2ccc3[nH]c(C)cc3c2)cc1 | {
"ESOL (logS)": -6.501572000000001,
"LogP": 3.2857200000000013,
"Molecular Weight": 316.38200000000006,
"QED": 0.7756604138383515
} | C16H16N2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2[nH]c(C)cc2c1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(C)cc2c1', ['5', '16']]] |
Cc1ccc(-n2c(C)c(C)c(C#N)c2N)c(Br)c1 | {
"ESOL (logS)": -4.481916400000002,
"LogP": 3.618940000000002,
"Molecular Weight": 304.19100000000003,
"QED": 0.8745423599015247
} | C14H14BrN3 | ['[16*]c1ccc(C)cc1Br', '[9*]n1c(C)c(C)c(C#N)c1N'] | [['[9*]n1c(C)c(C)c(C#N)c1N', '[16*]c1ccc(C)cc1Br', ['9', '16']]] |
COC(=O)N1CCC(NC(=O)C2(c3ccccc3)CC2)CC1 | {
"ESOL (logS)": -4.971794800000001,
"LogP": 2.0651999999999995,
"Molecular Weight": 302.3740000000002,
"QED": 0.9295946324338612
} | C17H22N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(/N=C1\NC2(CCCCO2)CCS1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.509449600000001,
"LogP": 3.459500000000002,
"Molecular Weight": 324.83299999999997,
"QED": 0.8591859141705525
} | C15H17ClN2O2S | ['[6*]C(=O)/N=C1\\NC2(CCCCO2)CCS1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)/N=C1\\NC2(CCCCO2)CCS1', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CCOc1ncc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4CF)c(C(N)=O)cnn3c2)cn1 | {
"ESOL (logS)": -9.222273400000002,
"LogP": 1.8010799999999996,
"Molecular Weight": 492.51500000000027,
"QED": 0.48296407578076905
} | C24H25FN8O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncc([16*])cn1', '[16*]c1cc2c([16*])c([16*])cnn2c1', '[5*]N[5*]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[1*]C([6*])=O', '[15*]C1(C#N)CC1', '[8*]CF', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1cc2c([16*])c([16*])cnn2c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1(C#... |
CCc1c2c(nc3cccc(SC)c13)COC2 | {
"ESOL (logS)": -4.879210400000001,
"LogP": 3.5493000000000023,
"Molecular Weight": 245.34699999999995,
"QED": 0.7553784945319708
} | C14H15NOS | ['[8*]CC', '[16*]c1cccc2nc3c(c([16*])c12)COC3', '[11*]SC'] | [['[8*]CC', '[16*]c1cccc2nc3c(c([16*])c12)COC3', ['8', '16']], ['[11*]SC', '[16*]c1cccc2nc3c(c([16*])c12)COC3', ['11', '16']]] |
CCn1ncnc1C(C)NC(=O)Cc1c(C)nc2ccccn12 | {
"ESOL (logS)": -6.06937,
"LogP": 1.6740199999999998,
"Molecular Weight": 312.37699999999995,
"QED": 0.7772842769284865
} | C16H20N6O | ['[8*]CC', '[9*]n1ncnc1[14*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1c(C)nc2ccccn12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1ncnc1[14*]', ['8', '9']], ['[4*]C([8*])C', '[9*]n1ncnc1[14*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1c(C)nc2ccccn12', ['8', '14']]] |
CCc1nc2n(n1)CCCC2NC(C)c1ccccc1F | {
"ESOL (logS)": -6.252033000000002,
"LogP": 3.165300000000002,
"Molecular Weight": 288.37000000000006,
"QED": 0.9394044687978145
} | C16H21FN4 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[4*]C([8*])C', '[16*]c1ccccc1F'] | [['[4*]C([8*])C', '[5*]NC1CCCn2nc([14*])nc21', ['4', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1 | {
"ESOL (logS)": -13.837133400000004,
"LogP": 7.513820000000006,
"Molecular Weight": 645.714,
"QED": 0.17686011861951081
} | C37H33F2N7O2 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[15*]C1CCN(C)CC1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[1*]C([6*])=O'... |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccc(Cl)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C | {
"ESOL (logS)": -34.168974000000006,
"LogP": 1.8145000000000098,
"Molecular Weight": 1223.845,
"QED": 0.036623428190895965
} | C58H79ClN10O15S | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H... | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']... |
CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -6.9852934000000015,
"LogP": 3.692700000000002,
"Molecular Weight": 342.402,
"QED": 0.5682138724669611
} | C21H18N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cccc(N2CCN(CCOc3ccc4nc[nH]c4c3)CC2)c1 | {
"ESOL (logS)": -7.815790600000001,
"LogP": 2.772500000000001,
"Molecular Weight": 352.43800000000005,
"QED": 0.7392761283071051
} | C20H24N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2nc[nH]c2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2nc[nH]c2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1cc(C(=O)N2CCCC2Cn2cccn2)c(C)n1-c1cccnc1 | {
"ESOL (logS)": -6.520492800000001,
"LogP": 2.9904400000000013,
"Molecular Weight": 349.43800000000005,
"QED": 0.7275106354236656
} | C20H23N5O | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[9*]n1c(C)cc([16*])c1C', '[16*]c1cccnc1', ['9', '16']]] |
Cc1ccc(NC(=O)CN(C)Cc2cncs2)nc1 | {
"ESOL (logS)": -6.0651856,
"LogP": 1.91702,
"Molecular Weight": 276.365,
"QED": 0.9061169205512604
} | C13H16N4OS | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cncs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']]] |
Cc1cc(NC(=O)N2CCCC2Cc2ccc(F)cc2)n(C)n1 | {
"ESOL (logS)": -5.7147266000000005,
"LogP": 3.1066200000000013,
"Molecular Weight": 316.38,
"QED": 0.9457125928255569
} | C17H21FN4O | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O | {
"ESOL (logS)": -3.6881431999999994,
"LogP": 1.7411999999999996,
"Molecular Weight": 258.256,
"QED": 0.703203898183406
} | C13H11FN4O | ['[8*]CC', '[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccc(F)cc1'] | [['[8*]CC', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1nc(CC(=O)N2CCN(C(=O)c3ccccc3F)CC2)cs1 | {
"ESOL (logS)": -5.2841366,
"LogP": 2.1177199999999994,
"Molecular Weight": 347.4150000000001,
"QED": 0.8545645330924051
} | C17H18FN3O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
C#CCN1CCc2ccc(OC(=O)N3CCOCC3)cc2C1 | {
"ESOL (logS)": -3.8688266,
"LogP": 1.5089000000000001,
"Molecular Weight": 300.358,
"QED": 0.7765397421948166
} | C17H20N2O3 | ['[4*]CC#C', '[5*]N1CCc2ccc([16*])cc2C1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCc2ccc([16*])cc2C1', ['3', '16']], ['[4*]CC#C', '[5*]N1CCc2ccc([16*])cc2C1', ['4', '5']]] |
Cc1nnsc1C(=O)Nc1ccc(Br)cc1F | {
"ESOL (logS)": -4.840425600000001,
"LogP": 3.000420000000001,
"Molecular Weight": 316.155,
"QED": 0.9264882952411861
} | C10H7BrFN3OS | ['[14*]c1snnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']]] |
O=C(Nc1ccc2c(c1)OCO2)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.146154000000003,
"LogP": 3.697600000000002,
"Molecular Weight": 410.43000000000023,
"QED": 0.6081343981287716
} | C21H22N4O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[9*]n1cc([N+](=O)[O-])c([14*])n1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([N+](=O)[O-])c([14*])n1', ['6', '14']], ['[9*]n1cc([N+](=O)[O-])c([14*])n1', '[15*]C12CC3CC(CC(C3)C1)C2', ['9', '15']]] |
CN(C)c1ncnc2c1ncn2Cc1cccc(NC=O)c1 | {
"ESOL (logS)": -5.8658778,
"LogP": 1.5088999999999997,
"Molecular Weight": 296.334,
"QED": 0.7222405616623854
} | C15H16N6O | ['[5*]N(C)C', '[9*]n1cnc2c([14*])ncnc21', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]NC=O'] | [['[5*]N(C)C', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]NC=O', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1 | {
"ESOL (logS)": -7.666493000000003,
"LogP": 4.425580000000003,
"Molecular Weight": 388.44800000000015,
"QED": 0.5185638404427433
} | C22H16N2O3S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)n2ccc3cccc([16*])c32)cc1', '[16*]c1ccc(C#N)cc1'] | [['[3*]OC', '[16*]c1ccc(S(=O)(=O)n2ccc3cccc([16*])c32)cc1', ['3', '16']], ['[16*]c1ccc(S(=O)(=O)n2ccc3cccc([16*])c32)cc1', '[16*]c1ccc(C#N)cc1', ['16', '16']]] |
O=C(c1ccc(-c2cscn2)cc1)N1CCc2ccccc2CC1 | {
"ESOL (logS)": -5.747745800000002,
"LogP": 4.051100000000003,
"Molecular Weight": 334.4440000000001,
"QED": 0.7081841714570681
} | C20H18N2OS | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cscn1', '[5*]N1CCc2ccccc2CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cscn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O | {
"ESOL (logS)": -9.211905200000002,
"LogP": -0.5515999999999992,
"Molecular Weight": 382.4860000000001,
"QED": 0.224368380409279
} | C17H26N4O4S | ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)CS'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CS', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1cc(SCNC(=O)c2ccccc2)ncn1 | {
"ESOL (logS)": -5.5045814,
"LogP": 2.2646200000000007,
"Molecular Weight": 259.334,
"QED": 0.5196646948914311
} | C13H13N3OS | ['[14*]c1cc(C)ncn1', '[5*]NCS[11*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NCS[11*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]NCS[11*]', '[14*]c1cc(C)ncn1', ['11', '14']]] |
COc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1 | {
"ESOL (logS)": -9.307904000000002,
"LogP": 3.3412000000000015,
"Molecular Weight": 458.5400000000003,
"QED": 0.5760989599371328
} | C22H26N4O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[14*]c1nc2c([16*])cnc([14*])c2s1', '[3*]OC', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1nc2c([16*])cnc([14*])c2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cnc([14*])c2s1', ['5',... |
Clc1ccc(CSc2ncn[nH]2)cc1 | {
"ESOL (logS)": -4.9281168,
"LogP": 2.7504,
"Molecular Weight": 225.70400000000004,
"QED": 0.8171870459664182
} | C9H8ClN3S | ['[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncn[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
COCc1noc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1 | {
"ESOL (logS)": -6.6493568000000005,
"LogP": 2.4528,
"Molecular Weight": 316.144,
"QED": 0.9166205891256718
} | C12H11Cl2N3O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Clc1ccc(Oc2ccc(Nc3nc(-c4ccccc4)cs3)cc2Cl)cc1 | {
"ESOL (logS)": -10.593903800000003,
"LogP": 7.6528000000000045,
"Molecular Weight": 413.32900000000006,
"QED": 0.3648232185937218
} | C21H14Cl2N2OS | ['[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1c(SCC(=O)N(CCO)CCO)nc2ccccc2c1=O | {
"ESOL (logS)": -6.416330199999999,
"LogP": -0.16120000000000045,
"Molecular Weight": 337.401,
"QED": 0.5383442698839955
} | C15H19N3O4S | ['[14*]c1nc2ccccc2c(=O)n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2c(=O)n1C', ['11', '14']]] |
Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1 | {
"ESOL (logS)": -12.017937200000004,
"LogP": 3.549800000000002,
"Molecular Weight": 505.7360000000002,
"QED": 0.4228912349881443
} | C28H39N7S | ['[14*]c1csc(N)n1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc(N)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1nc(-c2ccco2)n[nH]1)c1ccc2ccccc2n1 | {
"ESOL (logS)": -5.9198358,
"LogP": 2.5429000000000004,
"Molecular Weight": 319.32400000000007,
"QED": 0.602313340416929
} | C17H13N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
C#CCNC(=O)N1CCN(Cc2cccc3ccccc23)CC1 | {
"ESOL (logS)": -5.216987400000001,
"LogP": 2.3002000000000002,
"Molecular Weight": 307.3970000000001,
"QED": 0.8833244869383624
} | C19H21N3O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCCCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 | {
"ESOL (logS)": -6.925105599999999,
"LogP": 1.7099999999999995,
"Molecular Weight": 327.388,
"QED": 0.81711099090595
} | C17H21N5O2 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCn2c1nnc([14*])c2=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCn2c1nnc([14*])c2=O', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCn2c1nnc([14*])c2=O', ['6', '14']]] |
[NH3+]C[C@@H]1CCC[C@@H]1NC(=O)c1cc(C(F)(F)F)ccc1F | {
"ESOL (logS)": -5.005315999999999,
"LogP": 1.9848999999999999,
"Molecular Weight": 305.29499999999996,
"QED": 0.8244523438633866
} | C14H17F4N2O+ | ['[8*]C[NH3+]', '[15*][C@@H]1CCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C[NH3+]', '[15*][C@@H]1CCC[C@@H]1[15*]', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 | {
"ESOL (logS)": -4.808989,
"LogP": 2.13422,
"Molecular Weight": 290.392,
"QED": 0.8102768156943175
} | C14H18N4OS | ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCOCC1', '[16*]c1ccc(C)cc1'] | [['[5*]N1CCOCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
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