smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(CNC(=O)c2occc2C)cc(OC)c1OC | {
"ESOL (logS)": -7.379652600000001,
"LogP": 2.543820000000001,
"Molecular Weight": 305.3300000000001,
"QED": 0.8878485689801809
} | C16H19NO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']... |
O=C(c1cc(-c2ccco2)nc2ccccc12)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 | {
"ESOL (logS)": -10.585569200000002,
"LogP": 6.003000000000004,
"Molecular Weight": 470.91600000000017,
"QED": 0.30217699200217607
} | C26H19ClN4O3 | ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[14*]c1ccco1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1cc([16*])c2ccccc2n1', '[14*]c1ccco1', ['14', '14']], ... |
O=C(O)c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 | {
"ESOL (logS)": -6.466455000000002,
"LogP": 5.089400000000001,
"Molecular Weight": 334.2149999999999,
"QED": 0.7769511817311742
} | C15H8F6O2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cc([16*])cc([16*])c1', ['16', '16']]] |
Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)cc1 | {
"ESOL (logS)": -11.947908400000003,
"LogP": 5.204820000000004,
"Molecular Weight": 543.6890000000003,
"QED": 0.2839683966218784
} | C31H33N3O4S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=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*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12'... |
COc1ccc(COC[C@@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)cc1 | {
"ESOL (logS)": -17.976858400000005,
"LogP": 7.81900000000001,
"Molecular Weight": 804.9820000000002,
"QED": 0.14811880004490524
} | C43H53FN4O8S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[C@H]([8*])C', '[10*]N1C[C@@H](C)[C@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@H]([8*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5',... |
CCOc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1 | {
"ESOL (logS)": -5.687609,
"LogP": 3.2605000000000013,
"Molecular Weight": 296.36999999999995,
"QED": 0.8844882570621253
} | C18H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCc2cc(N)ccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCc2cc(N)ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(NC(=O)Cn2c(C)nc3ccccc32)n(-c2ccccn2)n1 | {
"ESOL (logS)": -6.295343000000001,
"LogP": 2.8725400000000008,
"Molecular Weight": 346.39400000000006,
"QED": 0.6162604436392511
} | C19H18N6O | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc21', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[9*]n1nc(C)cc1[14*]', '[14*]c1ccccn1', ['9', '14']]] |
Cc1cc(NC(=O)c2ccc(Cn3cccn3)o2)no1 | {
"ESOL (logS)": -5.3321024,
"LogP": 2.07312,
"Molecular Weight": 272.264,
"QED": 0.7853107645951546
} | C13H12N4O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
C[C@H]1C[C@H](C)CN(S(=O)(=O)NCCc2nccn2Cc2ccccc2)C1 | {
"ESOL (logS)": -8.4647672,
"LogP": 2.286199999999999,
"Molecular Weight": 376.5260000000001,
"QED": 0.8061421505909692
} | C19H28N4O2S | ['[5*]NS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1', '[4*]CC[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]NS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl | {
"ESOL (logS)": -8.176965000000003,
"LogP": 0.04990000000000083,
"Molecular Weight": 544.4400000000003,
"QED": 0.30509609357954093
} | C22H31Cl2N7O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C(N)C[8*]', '[5*]N[5*]', '[13*]C1OC([13*])C(O)C1[15*]', '[8*]CO', '[9*]n1cnc2c([14*])ncnc21', '[5*]N(C)C', 'Cl', 'Cl'] | [['[1*]C(=O)C(N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[13*]C1OC([13*])C(O)C1[15*]', ['5', '15']], ['[8*]CO', '[13*]C1OC([13*])C(O)C1[15*]', ['8', '13']], ['[1*]C(=O)C(N)C[8*]', '[16*]c1ccc([16*])cc1', ['8... |
Cc1ncoc1C(=O)N1CCCn2nc(C(=O)Nc3ccccc3)cc2C1 | {
"ESOL (logS)": -5.424526200000001,
"LogP": 2.47792,
"Molecular Weight": 365.3930000000001,
"QED": 0.7695748131856863
} | C19H19N5O3 | ['[14*]c1ocnc1C', '[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ocnc1C', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', ['6', '14']]] |
CCC(=O)c1c[nH]c2c(Br)cccc12 | {
"ESOL (logS)": -4.970641200000001,
"LogP": 3.5231000000000012,
"Molecular Weight": 252.111,
"QED": 0.8146461023467985
} | C11H10BrNO | ['[6*]C(=O)CC', '[16*]c1c[nH]c2c(Br)cccc12'] | [['[6*]C(=O)CC', '[16*]c1c[nH]c2c(Br)cccc12', ['6', '16']]] |
Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1C | {
"ESOL (logS)": -11.824132800000006,
"LogP": 6.649340000000007,
"Molecular Weight": 485.65300000000036,
"QED": 0.31838191565598933
} | C29H31N3O2S | ['[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[4*]C([8*])[8*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[14*]c1sc(C)c(C)c1[16*]', ['8', '16']], ['[4... |
CC(=O)Nc1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1 | {
"ESOL (logS)": -7.5995158,
"LogP": 1.6508799999999997,
"Molecular Weight": 365.3970000000001,
"QED": 0.5804032978125134
} | C18H19N7O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#N)nc21', '[8*]CCCO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#N)nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCCO', '[9*]n1cnc2c([14*])nc(C#N)nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C/C=C1/CN2COC[C@@]3(C(=O)OC)[C@@H]2Cc2c([nH]c4ccccc24)[C@H](c2c(OC)ccc4c5c([nH]c24)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)C4=O)C[C@H]13 | {
"ESOL (logS)": -11.129279000000004,
"LogP": 5.743600000000006,
"Molecular Weight": 746.9049999999997,
"QED": 0.19574224006537544
} | C44H50N4O7 | ['[7*]=CC', '[7*]=C1CN2COC[C@]3([15*])[C@@H]1C[C@@H](c1c([16*])ccc4c5c([nH]c14)[C@]1([15*])C[C@H]4C[C@H]([15*])[C@@H]1N(CC5)C4=O)c1[nH]c4ccccc4c1C[C@H]23', '[1*]C([6*])=O', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[7*]=C1CN2COC[C@]3([15*])[C@@H]1C[C@@H](c1c([16*])ccc4c5c([nH]c14)[C@]1([15*])C[C@H]4C[C@H]([15*])[C@@H]1N(CC5)C4=O)c1[nH]c4ccccc4c1C[C@H]23', ['3', '16']], ['[1*]C([6*])=O', '[7*]=C1CN2COC[C@]3([15*])[C@@H]1C[C@@H](c1c([16*]... |
Cc1ccccc1CC1(NC(=O)C2CC(=O)N(C3CCCC3)C2)CC1 | {
"ESOL (logS)": -7.3286700000000025,
"LogP": 2.9774200000000013,
"Molecular Weight": 340.46700000000027,
"QED": 0.8957378475729174
} | C21H28N2O2 | ['[16*]c1ccccc1C', '[8*]C[8*]', '[15*]C1([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', ['10', '15']]] |
Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21 | {
"ESOL (logS)": -9.788856800000003,
"LogP": 4.834700000000004,
"Molecular Weight": 633.7090000000002,
"QED": 0.29898549575490824
} | C35H35N7O5 | ['[7*]=Cc1cn(C)c2nccc([16*])c12', '[7*]=C1Oc2ccc([16*])cc2C1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC2CCC(C1)O2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)O2', ['1', '5']], ['[5*]N[5*]', '[7*]=C1Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1cn(C)c2nccc([16*])c12', ['5', '16']], ['[... |
COc1ccccc1OC1CCN(C(=O)C2CNCC(=O)N2)CC1 | {
"ESOL (logS)": -4.5013956,
"LogP": 0.15300000000000075,
"Molecular Weight": 333.3880000000001,
"QED": 0.8200911880488937
} | C17H23N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[13*]C1CNCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CNCC(=O)N1', ['6', '13']]] |
CC(C)(Cc1csc(-c2ccccc2)n1)NC(=O)N1CCCCCC1 | {
"ESOL (logS)": -7.724226600000003,
"LogP": 4.716800000000004,
"Molecular Weight": 357.5230000000003,
"QED": 0.8605930360068517
} | C20H27N3OS | ['[4*]C(C)(C)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1c(N)cc(N(C)C)n1Cc1ccccc1 | {
"ESOL (logS)": -5.569425400000001,
"LogP": 2.387200000000001,
"Molecular Weight": 257.337,
"QED": 0.85557313166838
} | C15H19N3O | ['[6*]C(C)=O', '[9*]n1c([14*])cc(N)c1[14*]', '[5*]N(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N(C)C', '[9*]n1c([14*])cc(N)c1[14*]', ['5', '14']], ['[6*]C(C)=O', '[9*]n1c([14*])cc(N)c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc(N)c1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(=O)ON1CCN(/[N+]([O-])=N\Oc2cc(NCCC(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -19.729545,
"LogP": 6.018700000000008,
"Molecular Weight": 1072.22,
"QED": 0.03347308233792595
} | C52H77N7O17 | ['[1*]C(=O)CC', '[3*]O/N=[N+](/[O-])N1CCN(O[3*])CC1', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[... | [['[1*]C(=O)CC', '[3*]O/N=[N+](/[O-])N1CCN(O[3*])CC1', ['1', '3']], ['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@... |
CC1CCCN(S(=O)(=O)c2ccccc2Br)CC1 | {
"ESOL (logS)": -5.301704600000002,
"LogP": 3.259800000000002,
"Molecular Weight": 332.2630000000001,
"QED": 0.8335946550835857
} | C13H18BrNO2S | ['[5*]N1CCCC(C)CC1', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[5*]N1CCCC(C)CC1', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']]] |
CC(C)Sc1ccc(C(=O)NCc2ccc(C(N)=O)cc2)cc1 | {
"ESOL (logS)": -8.0123894,
"LogP": 3.216000000000001,
"Molecular Weight": 328.437,
"QED": 0.7998230285329047
} | C18H20N2O2S | ['[4*]C(C)C', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16... |
Cc1ccccc1-n1nnnc1SCCC(=O)NC1CCCCC1 | {
"ESOL (logS)": -7.788073000000001,
"LogP": 2.9018200000000007,
"Molecular Weight": 345.47200000000015,
"QED": 0.815106083008488
} | C17H23N5OS | ['[16*]c1ccccc1C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCc1cc(C(C)C)no1 | {
"ESOL (logS)": -9.040412600000002,
"LogP": 3.6169400000000023,
"Molecular Weight": 355.44200000000006,
"QED": 0.6024048124264529
} | C19H25N5O2 | ['[16*]c1cc(C)c([16*])c(C)c1', '[14*]c1nnn(C)n1', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1cc([14*])on1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]CCC[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1nnn(C)n1', '[16*]c1cc(C)c([16*])c(C)c1', ['14', '16']]] |
CCC1CCCN(C(=O)C2CCCN2C(=O)c2cccs2)C1 | {
"ESOL (logS)": -5.7396586,
"LogP": 3.0013000000000014,
"Molecular Weight": 320.458,
"QED": 0.8588156794475864
} | C17H24N2O2S | ['[8*]CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]CC', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -12.3784227,
"LogP": 1.9280699999999995,
"Molecular Weight": 500.60300000000024,
"QED": 0.12692078314517344
} | C28H32N6O3 | ['[5*]NC(=N)N', '[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6'... |
O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccccc3)CC2)CC1 | {
"ESOL (logS)": -9.254851000000004,
"LogP": 3.847800000000003,
"Molecular Weight": 464.6350000000004,
"QED": 0.5547222041806749
} | C26H32N4O2S | ['[12*]S(=O)(=O)c1cncc2ccccc12', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cncc2ccccc12', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1nn(C)cc1C(=O)NCC(=O)Nc1ncccn1 | {
"ESOL (logS)": -4.485690600000001,
"LogP": -0.4127999999999994,
"Molecular Weight": 290.283,
"QED": 0.7738902152449463
} | C12H14N6O3 | ['[3*]OC', '[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nn(C)cc1[16*]', ['3', '14']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']]] |
CCCN(CCC)C(=O)c1cn(C)nc1C(C)(C)C | {
"ESOL (logS)": -6.864760200000001,
"LogP": 2.979800000000002,
"Molecular Weight": 265.401,
"QED": 0.8205951848068598
} | C15H27N3O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CC(C)Cc1noc(CN2CCN(C(=O)c3ccccc3F)CC2)n1 | {
"ESOL (logS)": -6.847793200000001,
"LogP": 2.3652000000000006,
"Molecular Weight": 346.40600000000006,
"QED": 0.8316547459049679
} | C18H23FN4O2 | ['[8*]CC(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
COCCN(CC(F)F)C(=O)C1COc2ccc(F)cc2C1 | {
"ESOL (logS)": -7.3829504,
"LogP": 2.1169000000000002,
"Molecular Weight": 317.3070000000001,
"QED": 0.8065879601062105
} | C15H18F3NO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(F)F', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']]] |
Nc1c(-c2cc(F)ccc2F)nc2c(CO)cccn12 | {
"ESOL (logS)": -4.1136196,
"LogP": 2.354,
"Molecular Weight": 275.258,
"QED": 0.7542742991585184
} | C14H11F2N3O | ['[14*]c1nc2c([16*])cccn2c1N', '[16*]c1cc(F)ccc1F', '[8*]CO'] | [['[8*]CO', '[14*]c1nc2c([16*])cccn2c1N', ['8', '16']], ['[14*]c1nc2c([16*])cccn2c1N', '[16*]c1cc(F)ccc1F', ['14', '16']]] |
Cc1cc(NC(=O)C2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)no1 | {
"ESOL (logS)": -6.341802400000002,
"LogP": 2.6905400000000013,
"Molecular Weight": 372.38100000000014,
"QED": 0.6509300436567782
} | C18H20N4O5 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(C)c([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([N+](=O)[O-])c1', ['6', '16']]] |
Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)cn1 | {
"ESOL (logS)": -5.312514000000002,
"LogP": 3.9278200000000023,
"Molecular Weight": 266.127,
"QED": 0.7707015393545246
} | C13H9Cl2NO | ['[16*]c1ccc(C)nc1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[6*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CN(C6CC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -19.949757000000005,
"LogP": 8.096500000000008,
"Molecular Weight": 909.5099999999999,
"QED": 0.07227659808084774
} | C47H53ClN8O7S | ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[15*]C1CC1', '[3*]O[3*]', '[16*]c1cnc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc2[nH]ccc2c1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=... |
COc1cc(C2CC(c3ccc(Cl)cc3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C | {
"ESOL (logS)": -8.583758800000002,
"LogP": 2.732500000000001,
"Molecular Weight": 522.9490000000003,
"QED": 0.3597947221598094
} | C25H23ClN6O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1CC(c2ccc(Cl)cc2)=NN1C=O', '[3*]O[3*]', '[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C'] | [['[3*]O[3*]', '[14*]c1nc2c(c(=O)n(C)c(=O)n2C)n1C', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1CC(c2ccc(Cl)cc2)=NN1C=O', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
Cc1cc(C)c(-c2nnc(SCc3nc(C)no3)o2)c(C)c1 | {
"ESOL (logS)": -6.596308600000002,
"LogP": 3.6455800000000025,
"Molecular Weight": 316.3860000000001,
"QED": 0.6797472460478952
} | C15H16N4O2S | ['[16*]c1c(C)cc(C)cc1C', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1c(C)cc(C)cc1C', ['14', '16']]] |
CN(Cc1cccc(Cl)c1)C(=O)Cc1ccc(O)cc1 | {
"ESOL (logS)": -6.4439454000000005,
"LogP": 3.2467000000000024,
"Molecular Weight": 289.76199999999994,
"QED": 0.9384889493465085
} | C16H16ClNO2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C | {
"ESOL (logS)": -48.00216669999998,
"LogP": 2.142769999999971,
"Molecular Weight": 1629.0680000000002,
"QED": 0.021862355794439615
} | C82H133N17O17 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5... | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[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)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([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', ... |
Cc1cccc(C(=O)NC(C)C(=O)N(C)Cc2cccc(Cl)c2)c1 | {
"ESOL (logS)": -7.637972000000001,
"LogP": 3.425320000000002,
"Molecular Weight": 344.842,
"QED": 0.9030250436104986
} | C19H21ClN2O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCC1CCCCN1C(=O)CCc1ccc(N2CCOCC2)c(N)c1 | {
"ESOL (logS)": -7.134352400000002,
"LogP": 2.8291000000000004,
"Molecular Weight": 345.4870000000002,
"QED": 0.8338765871158169
} | C20H31N3O2 | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
Cc1c([C@@H](C)[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cccc1[N+](=O)[O-] | {
"ESOL (logS)": -7.5015486000000005,
"LogP": 2.2342199999999997,
"Molecular Weight": 356.45000000000016,
"QED": 0.6332468050504854
} | C19H26N5O2+ | ['[16*]c1cccc([N+](=O)[O-])c1C', '[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[14*]c1ncccn1'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['8', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cccc([N+](=O)[O-])c1C', ['8', '16']]] |
CC(C)S(=O)(=O)Nc1cc(-c2cc(F)ccc2F)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)c1 | {
"ESOL (logS)": -13.016928800000004,
"LogP": 5.316500000000004,
"Molecular Weight": 606.6990000000002,
"QED": 0.2443375064045478
} | C31H32F2N6O3S | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1cc(F)ccc1F', '[9*]n1cnc2cc([16*])ccc21', '[9*]n1cc([16*])cn1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[9*]n1cnc2cc([16*])ccc21', '[16*]c1cc([16*])cc([16*])c1', ['9', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1c... |
CCOC(=O)c1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)on1 | {
"ESOL (logS)": -8.815431000000002,
"LogP": 4.093300000000004,
"Molecular Weight": 379.4600000000001,
"QED": 0.6009598627938176
} | C22H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccc2cc([16*])ccc2n1', '[4*]CC[8*]', '[5*]N1CCC[C@H]1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCC[C@H]1C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '16']], ['[14*]c1cc([14*])on1', '[14*]c1ccc2cc([16*])ccc2n1', ['14', '14']]] |
Cc1csc(SCC(=O)NC(=O)NC2CCCC2)n1 | {
"ESOL (logS)": -5.650982800000001,
"LogP": 2.3120200000000004,
"Molecular Weight": 299.4210000000001,
"QED": 0.8370146467420484
} | C12H17N3O2S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[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(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
Cc1nn(-c2ccc(N)c(C(N)=O)c2)c(C)c1Cl | {
"ESOL (logS)": -3.7141324,
"LogP": 1.8236399999999997,
"Molecular Weight": 264.716,
"QED": 0.8113658124134309
} | C12H13ClN4O | ['[9*]n1nc(C)c(Cl)c1C', '[16*]c1ccc(N)c([16*])c1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[16*]c1ccc(N)c([16*])c1', ['6', '16']], ['[9*]n1nc(C)c(Cl)c1C', '[16*]c1ccc(N)c([16*])c1', ['9', '16']]] |
O=C(CC1(Cn2cnnn2)CCCCC1)NCc1cccnc1 | {
"ESOL (logS)": -6.854049599999999,
"LogP": 1.725099999999999,
"Molecular Weight": 314.393,
"QED": 0.8772555277005335
} | C16H22N6O | ['[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', '[8*]C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C=CC(C)(C)c1[nH]c2ccccc2c1[C@H]1[C@H](c2c(C(C)(C)C=C)[nH]c3ccccc23)[C@]2(NC(=O)[C@H](C)NC2=O)[C@@]12NC(=O)[C@H](C)NC2=O | {
"ESOL (logS)": -10.2786304,
"LogP": 4.204000000000002,
"Molecular Weight": 646.7920000000001,
"QED": 0.17431097367029644
} | C38H42N6O4 | ['[8*]C(C)(C)C=C', '[14*]c1[nH]c2ccccc2c1[16*]', '[15*][C@H]1[C@H]([15*])[C@]2(NC(=O)[C@H](C)NC2=O)[C@@]12NC(=O)[C@H](C)NC2=O', '[14*]c1[nH]c2ccccc2c1[16*]', '[8*]C(C)(C)C=C'] | [['[8*]C(C)(C)C=C', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '14']], ['[8*]C(C)(C)C=C', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '14']], ['[15*][C@H]1[C@H]([15*])[C@]2(NC(=O)[C@H](C)NC2=O)[C@@]12NC(=O)[C@H](C)NC2=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['15', '16']], ['[15*][C@H]1[C@H]([15*])[C@]2(NC(=O)[C@H](C)NC2=O)[C@@]12NC(=O)[C@H... |
CC1=C(Cc2nc(CCc3ccccc3)nn2-c2ccc(F)cc2)C(=O)N=N1 | {
"ESOL (logS)": -8.797838400000002,
"LogP": 4.000500000000003,
"Molecular Weight": 375.4070000000001,
"QED": 0.6536185228372504
} | C21H18FN5O | ['[8*]CC1=C(C)N=NC1=O', '[9*]n1nc([14*])nc1[14*]', '[8*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[8*]CC1=C(C)N=NC1=O', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cn1ncc2c(=O)n(Cc3csc(C4CCCCC4)n3)cnc21 | {
"ESOL (logS)": -5.330434800000001,
"LogP": 2.682500000000001,
"Molecular Weight": 329.4290000000001,
"QED": 0.7408505054436485
} | C16H19N5OS | ['[9*]n1cnc2c(cnn2C)c1=O', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CCCCC1'] | [['[8*]C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CCCCC1', ['14', '15']]] |
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C | {
"ESOL (logS)": -19.860638800000004,
"LogP": 4.833700000000006,
"Molecular Weight": 727.9690000000002,
"QED": 0.18316980906217148
} | C38H57N5O7S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1CCCCN1', '[5*]N([5*])C', '[4*][C@H](C[C@@H]([4*])[8*])C(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H](C)C[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](C)C[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@H](C[C@@H]([4*])[8*])C(C)C', ['3', '4'... |
COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(C)s2)CC1 | {
"ESOL (logS)": -6.688545200000002,
"LogP": 3.1622200000000023,
"Molecular Weight": 348.4430000000001,
"QED": 0.8508295494530477
} | C18H21FN2O2S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
CN(C)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -3.7589403999999997,
"LogP": 1.1939999999999997,
"Molecular Weight": 293.34200000000004,
"QED": 0.8220387209642463
} | C15H20FN3O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCN1C[C@H](C(=O)N2CCN(c3ncnc(C)c3C)CC2)CCC1=O | {
"ESOL (logS)": -4.502111600000001,
"LogP": 1.0005399999999998,
"Molecular Weight": 345.44700000000023,
"QED": 0.8173984646760953
} | C18H27N5O2 | ['[8*]CC', '[10*]N1C[C@H]([15*])CCC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc(C)c1C', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CCC1=O', ['6', '15']], ['[8*]CC', '[10*]N1C[C@H]([15*])CCC1=O', ['8', '10']]] |
c1ccn(-c2nnn(CCCCCCCn3nnc(-n4cccc4)n3)n2)c1 | {
"ESOL (logS)": -10.043655600000001,
"LogP": 1.8916999999999995,
"Molecular Weight": 366.433,
"QED": 0.39766090532260306
} | C17H22N10 | ['[9*]n1cccc1', '[9*]n1nnc([14*])n1', '[8*]CCCCCCC[8*]', '[9*]n1nnc([14*])n1', '[9*]n1cccc1'] | [['[8*]CCCCCCC[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]CCCCCCC[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1cccc1', '[9*]n1nnc([14*])n1', ['9', '14']], ['[9*]n1cccc1', '[9*]n1nnc([14*])n1', ['9', '14']]] |
COc1ccc(-c2noc(C(C)NC(=O)C3CC3)n2)cc1 | {
"ESOL (logS)": -6.3947898,
"LogP": 2.3324,
"Molecular Weight": 287.31899999999996,
"QED": 0.9128749560137387
} | C15H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
c1ccc2c(-c3coc(C4CCNCC4)n3)c[nH]c2c1 | {
"ESOL (logS)": -4.7200954,
"LogP": 3.289900000000001,
"Molecular Weight": 267.33199999999994,
"QED": 0.7487908261811443
} | C16H17N3O | ['[16*]c1c[nH]c2ccccc12', '[14*]c1coc([14*])n1', '[15*]C1CCNCC1'] | [['[14*]c1coc([14*])n1', '[15*]C1CCNCC1', ['14', '15']], ['[14*]c1coc([14*])n1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(N)=O)c(Cl)c3N2)cc1 | {
"ESOL (logS)": -5.4188518000000006,
"LogP": 3.604120000000001,
"Molecular Weight": 358.75100000000003,
"QED": 0.8610302549218147
} | C15H14ClF3N4O | ['[16*]c1ccc(C)cc1', '[13*][C@H]1C[C@H](C(F)(F)F)n2nc([14*])c(Cl)c2N1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[13*][C@H]1C[C@H](C(F)(F)F)n2nc([14*])c(Cl)c2N1', ['6', '14']], ['[13*][C@H]1C[C@H](C(F)(F)F)n2nc([14*])c(Cl)c2N1', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CCCNC(=O)CCNC(=O)CN1CCC([NH3+])CC1 | {
"ESOL (logS)": -5.503463000000002,
"LogP": -1.2747999999999964,
"Molecular Weight": 271.385,
"QED": 0.538976316670109
} | C13H27N4O2+ | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([NH3+])CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([NH3+])CC1', ['4', '5']]] |
Cc1c(Cc2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O | {
"ESOL (logS)": -10.223020200000004,
"LogP": 4.661020000000004,
"Molecular Weight": 429.44800000000015,
"QED": 0.2553686047123236
} | C21H17F2N3O3S | ['[14*]c1nc([14*])c(C)c(=O)[nH]1', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[11*]S[11*]', '[4*]CC=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[4*]CC=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)c(=O)[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C)c(=O)[nH]1', ['11', '14']]] |
Cc1ccccc1NC(=O)Cn1c(C)nc2cc3c(cc21)OCCO3 | {
"ESOL (logS)": -5.685465000000001,
"LogP": 3.063040000000001,
"Molecular Weight": 337.37900000000013,
"QED": 0.7976196628942479
} | C19H19N3O3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)nc2cc3c(cc21)OCCO3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2cc3c(cc21)OCCO3', ['8', '9']]] |
Cn1cnc(CNC(=O)Nc2cc(F)ccc2-n2cccn2)n1 | {
"ESOL (logS)": -5.1477424,
"LogP": 1.4615999999999996,
"Molecular Weight": 315.312,
"QED": 0.7625597334699822
} | C14H14FN7O | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[9*]n1cccn1'] | [['[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*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[9*]n1cccn1', '[16*]c1ccc(F)cc1[16*]', ['9', '16']]] |
CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)N(C)CCO)ccc3OCC)nc12 | {
"ESOL (logS)": -9.6320416,
"LogP": 1.6999,
"Molecular Weight": 449.5330000000003,
"QED": 0.5046970786895378
} | C20H27N5O5S | ['[8*]CCC', '[14*]c1nc(O)c2c(n1)c([14*])nn2C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N([5*])C', '[4*]CCO', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[8*]CCC', '[14*]c1nc(O)c2c(n1)c([14*])nn2C', ['8', '14']], ['[14*]c1nc(O)c2c(n1)c([14*])nn2C', '[12*... |
CCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCC(C(=O)OCC)c1ccccc1 | {
"ESOL (logS)": -17.946240800000005,
"LogP": 7.012600000000008,
"Molecular Weight": 470.6940000000003,
"QED": 0.17001797878224312
} | C30H46O4 | ['[7*]=C[C@@H](O)C(C)(C)CCCC', '[7*]=CC1CCC(=O)[C@@H]1[15*]', '[1*]C(=O)C([8*])CCCCC[8*]', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CCCCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[7*]=C[C@@H](O)C(C)(C)CCCC', '[7*]=CC1CCC(=O)[C@@H]1[15*]', ['7', '7']], ['[1*]C(=O)C([8*])CCCCC[8*]', '[7*]=CC1CCC(=O)[C@@H]1[15*]', ['8', '15']], ['[1*]C(=O)C([8*])CCCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)Cn1c2ccccc2c2nc3ccccc3nc21 | {
"ESOL (logS)": -4.487203600000001,
"LogP": 2.822300000000001,
"Molecular Weight": 277.283,
"QED": 0.6114483493313082
} | C16H11N3O2 | ['[8*]CC(=O)O', '[9*]n1c2ccccc2c2nc3ccccc3nc21'] | [['[8*]CC(=O)O', '[9*]n1c2ccccc2c2nc3ccccc3nc21', ['8', '9']]] |
COc1ccc(-c2nnc(NC(=O)C(C)(C)C)s2)cc1N | {
"ESOL (logS)": -5.1833392,
"LogP": 2.7805,
"Molecular Weight": 306.391,
"QED": 0.8509622486067216
} | C14H18N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
COc1cc(NC(=O)C2CC(=O)N(C)C2)cc(OC)c1 | {
"ESOL (logS)": -4.901487599999999,
"LogP": 1.1205999999999996,
"Molecular Weight": 278.308,
"QED": 0.8958888248218521
} | C14H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc(Cl)c4c(c3Cl)OCCO4)(CC1)CO2 | {
"ESOL (logS)": -8.935230000000004,
"LogP": 4.076500000000003,
"Molecular Weight": 562.4250000000002,
"QED": 0.48433700023994714
} | C27H26Cl2FN3O5 | ['[8*]C[C@]1(O)Cn2c(=O)ccc3ncc(F)c1c32', '[15*]C12CCC([15*])(CC1)OC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1Cl)OCCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C12CCC([15*])(CC1)OC2', ['5', '15']], ['[8*]C[C@]1(O)Cn2c(=O)ccc3ncc(F)c1c32', '[15*]C12CCC([15*])(CC1)OC2', ['8', '13']], ['[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1Cl)OCCO2', ['8', '16']]] |
CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3CC3CC3)n2)cc1 | {
"ESOL (logS)": -7.990993000000001,
"LogP": 3.1617200000000016,
"Molecular Weight": 362.4370000000001,
"QED": 0.7035311520854919
} | C20H22N6O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[9*]n1c([14*])cnc1C', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cnc1C', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1ccnc([14*])n1', '... |
Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1C | {
"ESOL (logS)": -8.890630600000005,
"LogP": 5.032480000000005,
"Molecular Weight": 415.5110000000002,
"QED": 0.5906493582404456
} | C22H25NO5S | ['[12*]S(=O)(=O)c1cc(C)c(C)cc1C', '[5*]N[5*]', '[16*]c1ccc2oc(C)c([16*])c2c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(C)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)c([16*])c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(C)c([16*])c2c1', ['6', '16']]] |
COC(=O)N1CCC[C@H](C(=O)N2CC[C@@H](Oc3cccc(Cl)c3)C2)C1 | {
"ESOL (logS)": -5.833242000000001,
"LogP": 2.7981000000000007,
"Molecular Weight": 366.84500000000014,
"QED": 0.8249479399602112
} | C18H23ClN2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', ['6', '15']]] |
O=C(O)c1ccc(/C=C/c2nc(O)c3ccccc3n2)cc1 | {
"ESOL (logS)": -5.4947428,
"LogP": 3.2040000000000006,
"Molecular Weight": 292.294,
"QED": 0.774138124348122
} | C17H12N2O3 | ['[6*]C(=O)O', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc(O)c2ccccc2n1'] | [['[6*]C(=O)O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc(O)c2ccccc2n1', ['7', '7']]] |
O=C(O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Oc2ccc(CO)c(F)c2)cn1 | {
"ESOL (logS)": -9.550107400000002,
"LogP": 4.762600000000003,
"Molecular Weight": 451.23700000000014,
"QED": 0.49877742913045003
} | C20H13Cl2FN2O5 | ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c(Cl)cc1[16*]', ['6', '16... |
Nc1nc2cc(F)ccc2n1CCc1ccccn1 | {
"ESOL (logS)": -4.8279998,
"LogP": 2.3953000000000007,
"Molecular Weight": 256.28399999999993,
"QED": 0.7824498799640132
} | C14H13FN4 | ['[9*]n1c(N)nc2cc(F)ccc21', '[8*]CC[8*]', '[14*]c1ccccn1'] | [['[8*]CC[8*]', '[9*]n1c(N)nc2cc(F)ccc21', ['8', '9']], ['[8*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
C[NH+](C)C1CCN(CC[C@@H]2CCC[C@@]2(N)C#N)CC1 | {
"ESOL (logS)": -4.119780400000002,
"LogP": 0.006580000000002084,
"Molecular Weight": 265.425,
"QED": 0.7525517363215976
} | C15H29N4+ | ['[5*][NH+](C)C', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[15*][C@@H]1CCC[C@@]1(N)C#N'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*][NH+](C)C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[15*][C@@H]1CCC[C@@]1(N)C#N', ['8', '15']]] |
O=C1CCC(c2c[nH]c3ccccc23)N1Cc1ccccc1 | {
"ESOL (logS)": -6.268177200000001,
"LogP": 4.031600000000003,
"Molecular Weight": 290.366,
"QED": 0.7763931183765315
} | C19H18N2O | ['[10*]N1C(=O)CCC1[13*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)CCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)CCC1[13*]', '[16*]c1c[nH]c2ccccc12', ['13', '16']]] |
CN(CC(=O)N(C)C)Cc1ccc(C#N)cc1F | {
"ESOL (logS)": -4.9145412,
"LogP": 1.2173799999999997,
"Molecular Weight": 249.289,
"QED": 0.805687384528653
} | C13H16FN3O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
COc1cc2c(cc1OC)C(c1sc3cccc(C)c3c1Cl)NCC2 | {
"ESOL (logS)": -7.270925600000003,
"LogP": 5.115420000000004,
"Molecular Weight": 373.9050000000002,
"QED": 0.6911089521458336
} | C20H20ClNO2S | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(c1sc3cccc(C)c3c1Cl)NCC2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])C(c1sc3cccc(C)c3c1Cl)NCC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(c1sc3cccc(C)c3c1Cl)NCC2', ['3', '16']]] |
COc1cccc(C(=O)CN2CCOc3cccc(N)c32)c1 | {
"ESOL (logS)": -5.7399534,
"LogP": 2.3590999999999998,
"Molecular Weight": 298.34200000000004,
"QED": 0.6931725728957272
} | C17H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC([6*])=O', '[5*]N1CCOc2cccc(N)c21'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N1CCOc2cccc(N)c21', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cn1nnc2c(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)cccc21 | {
"ESOL (logS)": -7.293257400000003,
"LogP": 3.157700000000002,
"Molecular Weight": 478.3720000000003,
"QED": 0.6216351549461929
} | C19H20BrN5O3S | ['[12*]S(=O)(=O)c1cccc2c1nnn2C', '[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c1nnn2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']]] |
CN1CCC(CCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1 | {
"ESOL (logS)": -7.647639400000002,
"LogP": 3.581400000000002,
"Molecular Weight": 362.4770000000001,
"QED": 0.704765839654805
} | C22H26N4O | ['[15*]C1CCN(C)CC1', '[8*]CC[8*]', '[9*]n1c(N)nc2ccc([16*])cc21', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[9*]n1c(N)nc2ccc([16*])cc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC[8*]', '[9*]n1c(N)nc2ccc([16*])cc21', ['8', '9']], ['[8*]CC[8*]', '[15*]C1CCN(C)CC1', ['8', '15']]] |
O=C(NCCc1cccs1)NC1CCSc2c(F)cccc21 | {
"ESOL (logS)": -7.054613400000002,
"LogP": 3.966000000000003,
"Molecular Weight": 336.457,
"QED": 0.886994403546695
} | C16H17FN2OS2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[5*]NC1CCSc2c(F)cccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCSc2c(F)cccc21', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COCC[N+]1=C(C)N(Cc2ccccc2)C2C(=O)c3ccccc3C(=O)C21 | {
"ESOL (logS)": -7.038726400000001,
"LogP": 2.3959,
"Molecular Weight": 363.4370000000001,
"QED": 0.7657225739942907
} | C22H23N2O3+ | ['[3*]OC', '[4*]CC[N+]1=C(C)N([5*])C2C(=O)c3ccccc3C(=O)C21', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[N+]1=C(C)N([5*])C2C(=O)c3ccccc3C(=O)C21', ['3', '4']], ['[4*]C[8*]', '[4*]CC[N+]1=C(C)N([5*])C2C(=O)c3ccccc3C(=O)C21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCNC2=O)cc1 | {
"ESOL (logS)": -9.806465200000002,
"LogP": 3.7360000000000007,
"Molecular Weight": 477.5460000000002,
"QED": 0.41880738905935766
} | C24H23N5O4S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[3*]O[3*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', '[14*]c1ccccn1', '[8*]C[8*]', '[10*]N1CCNC1=O'] | [['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['3', '16']], ['[8*]C[8*]', '[10*]N1CCNC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['8', '16']], ['[14*]c1nc2cc([16*])c([16*])cc2[nH]1', '[14*]c1ccccn1', ['14', '14']]] |
CC(C)(C)c1cc(I)c(O)c(CNC(N)=O)c1 | {
"ESOL (logS)": -4.7001788,
"LogP": 2.4626,
"Molecular Weight": 348.1840000000001,
"QED": 0.7185160794061258
} | C12H17IN2O2 | ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c(I)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c(I)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c(I)c1', ['8', '16']]] |
COc1ccc2c(ccn2C(=O)c2ccccn2)c1 | {
"ESOL (logS)": -4.3421346,
"LogP": 2.7334000000000005,
"Molecular Weight": 252.273,
"QED": 0.7040253549747431
} | C15H12N2O2 | ['[3*]OC', '[6*]C(=O)n1ccc2cc([16*])ccc21', '[14*]c1ccccn1'] | [['[3*]OC', '[6*]C(=O)n1ccc2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)n1ccc2cc([16*])ccc21', '[14*]c1ccccn1', ['6', '14']]] |
COc1cc(N2Cc3ccc(Cc4ccccc4)nc3C2=O)ccc1OCCN1CCCC1 | {
"ESOL (logS)": -10.899071400000004,
"LogP": 4.316000000000003,
"Molecular Weight": 443.5470000000004,
"QED": 0.5191647012493991
} | C27H29N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1Cc2ccc([14*])nc2C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[8*]C[8*]', '[10*]N1Cc2ccc([14*])nc2C1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1Cc2ccc(... |
Cc1cccc(C(C)NC(=O)C2COCCO2)c1C | {
"ESOL (logS)": -4.6231946,
"LogP": 1.89604,
"Molecular Weight": 263.33699999999993,
"QED": 0.9056973620756475
} | C15H21NO3 | ['[16*]c1cccc(C)c1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COCCO1', ['6', '13']], ['[4*]C([8*])C', '[16*]c1cccc(C)c1C', ['8', '16']]] |
O=C1COc2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2N1 | {
"ESOL (logS)": -6.658672200000002,
"LogP": 2.9304000000000006,
"Molecular Weight": 388.4710000000001,
"QED": 0.7448033666861426
} | C23H24N4O2 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2cccnc12'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2cccnc12', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['8', '16']]] |
CNC(=O)C1CCCCN1C(=O)c1cn(-c2ccc(C)cc2)nn1 | {
"ESOL (logS)": -4.523150199999999,
"LogP": 1.3164199999999988,
"Molecular Weight": 327.38800000000003,
"QED": 0.9217676295506393
} | C17H21N5O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COc1ccccc1C(=O)NCS | {
"ESOL (logS)": -3.7797547999999996,
"LogP": 1.3122999999999998,
"Molecular Weight": 197.259,
"QED": 0.5661736933239233
} | C9H11NO2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]NCS'] | [['[1*]C([6*])=O', '[5*]NCS', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COCCOc1ccc(F)cc1NC(=O)C1CC=CC1 | {
"ESOL (logS)": -7.4837562,
"LogP": 2.755600000000001,
"Molecular Weight": 279.31100000000004,
"QED": 0.6431423048371977
} | C15H18FNO3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
CCOC(=O)C(CC)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1 | {
"ESOL (logS)": -10.958364600000001,
"LogP": 2.3875200000000003,
"Molecular Weight": 463.58500000000015,
"QED": 0.35991947963503335
} | C20H25N5O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)C([4*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1c... |
C[C@H](Cc1cccc(CC(=O)NCC2CCCCCC2)c1)NC[C@H](O)c1ccc(O)c(CO)c1 | {
"ESOL (logS)": -12.599269600000003,
"LogP": 3.767800000000002,
"Molecular Weight": 468.6380000000002,
"QED": 0.32328380015369196
} | C28H40N2O4 | ['[4*][C@H](C)C[8*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCCC1', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCCC1', ['8', '15']], ['[4*][C@H](C)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc... |
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCCF)c1 | {
"ESOL (logS)": -16.461302800000002,
"LogP": 5.103940000000004,
"Molecular Weight": 597.7130000000002,
"QED": 0.19253098834735138
} | C30H36FN5O5S | ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1[14*]', '[8*]CC', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1onc(C)c1C', '[4*]C[8*]', '[3*]O[3*]', '[4*]CCF'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[6*]C(N)=O', '[9*]n1c([14*])nc([14*])c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '9']], ['[8*]CCC'... |
Cc1cc(C)n(CC2CCCN2C(=O)CCc2cscn2)n1 | {
"ESOL (logS)": -6.8099164000000005,
"LogP": 2.5802400000000008,
"Molecular Weight": 318.44599999999997,
"QED": 0.8512160934829891
} | C16H22N4OS | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C(=O)CC[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[1*]C(=O)CC[8*]', '[14*]c1cscn1', ['8', '14']]] |
Cc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1Br | {
"ESOL (logS)": -5.874369800000001,
"LogP": 3.1549200000000015,
"Molecular Weight": 337.221,
"QED": 0.935378033377811
} | C14H17BrN4O | ['[16*]c1ccc(C)c(Br)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COC(=O)c1ccccc1C1CN=NC12Cc1cc3c(cc1C2=O)CCC3 | {
"ESOL (logS)": -5.548693600000002,
"LogP": 3.6891000000000025,
"Molecular Weight": 360.4130000000002,
"QED": 0.7672140966973776
} | C22H20N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[15*]C1CN=NC12Cc1cc3c(cc1C2=O)CCC3'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[15*]C1CN=NC12Cc1cc3c(cc1C2=O)CCC3', '[16*]c1ccccc1[16*]', ['15', '16']]] |
C[C@@H](CS)CSc1ccc(Cl)cn1 | {
"ESOL (logS)": -6.123081800000001,
"LogP": 3.3930000000000016,
"Molecular Weight": 233.78900000000002,
"QED": 0.6325948613046987
} | C9H12ClNS2 | ['[4*]C[C@@H](C)CS', '[11*]S[11*]', '[14*]c1ccc(Cl)cn1'] | [['[4*]C[C@@H](C)CS', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc(Cl)cn1', ['11', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.