smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(CC)O[C@@H]1C=C(C(=O)NOC)C[C@H](N)[C@H]1NC(C)=O | {
"ESOL (logS)": -6.687004600000002,
"LogP": 0.39990000000000225,
"Molecular Weight": 313.398,
"QED": 0.5904369625925964
} | C15H27N3O4 | ['[4*]C(CC)CC', '[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)NOC)C[C@@H]1N', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(CC)CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)NOC)C[C@@H]1N', ['3', '15']], ['[5*]N[5*]', '[15*][C@H]1[C@H]([15*])C=C(C(=O)NOC)C[C@@H]1N', ['5', '15']]] |
Cc1ccc(C(=O)CSc2n[nH]c(=O)n2C2CC2)cc1 | {
"ESOL (logS)": -6.3175556,
"LogP": 2.1897199999999994,
"Molecular Weight": 289.36000000000007,
"QED": 0.6765130700387791
} | C14H15N3O2S | ['[16*]c1ccc(C)cc1', '[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
CO[C@H]1[C@H](O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CCC89C(=O)O[C@@](C)(CC(=O)CC(C)C)[C@H]8CC[C@H]9C7=CC[C@H]6C5(C)C)OC[C@@H](O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)[C@@H]1O | {
"ESOL (logS)": -16.090003600000006,
"LogP": -2.0557999999999836,
"Molecular Weight": 1205.3479999999995,
"QED": 0.055051727329489465
} | C58H92O26 | ['[3*]OC', '[13*][C@@H]1OC[C@@H](O)[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C... | [['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H](O)[C@H]1[15*]', ['3', '1... |
COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(-c3ccco3)n(C)c(=O)c12 | {
"ESOL (logS)": -7.664742200000002,
"LogP": 3.271200000000001,
"Molecular Weight": 407.4010000000002,
"QED": 0.5487874566271214
} | C22H18FN3O4 | ['[3*]OC', '[14*]c1nc2ccc([16*])c([16*])c2c(=O)n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])c([16*])c2c(=O)n1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])c([16*])c2c(=O)n1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1nc2ccc([16*])c([16*])c2c(=O)n1C', '[1... |
Nc1nn(-c2ccc3cn[nH]c3c2)c2cc(-c3ccnn3Cc3ccc(Cl)cc3Cl)cnc12 | {
"ESOL (logS)": -8.364614600000003,
"LogP": 5.097600000000002,
"Molecular Weight": 475.3430000000002,
"QED": 0.36948624265834107
} | C23H16Cl2N8 | ['[9*]n1nc(N)c2ncc([16*])cc21', '[16*]c1ccc2cn[nH]c2c1', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[9*]n1nc(N)c2ncc([16*])cc21', '[16*]c1ccc2cn[nH]c2c1', ['9', '16']], ['[9*]n1nccc1[14*]', '[9*]n1nc(N)c2ncc([16*])cc21', ['14', '16']]] |
CCC(=O)NO | {
"ESOL (logS)": -0.8065167999999998,
"LogP": -0.09819999999999995,
"Molecular Weight": 89.09399999999998,
"QED": 0.3479311144007096
} | C3H7NO2 | ['CCC(=O)NO'] | [] |
C/C=C1\NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O | {
"ESOL (logS)": -8.211660200000004,
"LogP": 0.4094000000000063,
"Molecular Weight": 762.8610000000001,
"QED": 0.1757322415742167
} | C39H50N6O10 | ['[7*]=CC', '[7*]=C1NC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N2C(=O)[C@H](CC[C@H]2O)NC1=O', '[5*]N[5*]', '[1*]C(C)=O', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[7*]=C1NC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N2C(=O)[C@H](CC[C@H]2O)NC1=O', ['5', '15']], ['[7*]=CC', '[7*]=C1NC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N2C(=O)[C@H](CC[C@H]2... |
O=C([O-])CSCC1O[C@@H]2O[C@@H]3C(CSCC(=O)[O-])O[C@H](O[C@@H]4C(CSCC(=O)[O-])O[C@H](O[C@@H]5C(CSCC(=O)[O-])O[C@H](O[C@@H]6C(CSCC(=O)[O-])O[C@H](O[C@@H]7C(CSCC(=O)[O-])O[C@H](O[C@@H]8C(CSCC(=O)[O-])O[C@H](O[C@@H]9C(CSCC(=O)[O-])O[C@H](O[C@H]1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.[Na+].[Na+].[Na+]... | {
"ESOL (logS)": -2.9438191999998864,
"LogP": -45.44800000000019,
"Molecular Weight": 2065.8160000000016,
"QED": 0.027815922955582564
} | C64H88Na8O48S8 | ['[4*]CC(=O)[O-]', '[11*]S[11*]', '[4*]C[8*]', '[13*]C1O[C@@H]2O[C@@H]3C([13*])O[C@H](O[C@@H]4C([13*])O[C@H](O[C@@H]5C([13*])O[C@H](O[C@@H]6C([13*])O[C@H](O[C@@H]7C([13*])O[C@H](O[C@@H]8C([13*])O[C@H](O[C@@H]9C([13*])O[C@H](O[C@H]1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O', '[4*]C[8*]', '[11*]S[11... | [['[4*]CC(=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[... |
Cc1noc(CS(=O)(=O)c2nccn2-c2ccccc2C(C)C)n1 | {
"ESOL (logS)": -6.902197000000001,
"LogP": 2.6610200000000006,
"Molecular Weight": 346.4120000000001,
"QED": 0.7052127263091258
} | C16H18N4O3S | ['[14*]c1nc(C)no1', '[8*]CS(=O)(=O)c1nccn1[9*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[8*]CS(=O)(=O)c1nccn1[9*]', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CS(=O)(=O)c1nccn1[9*]', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(Nc1ccc(C(=O)N2CCc3ccccc32)s1)c1ccco1 | {
"ESOL (logS)": -6.219674600000001,
"LogP": 3.7963000000000022,
"Molecular Weight": 338.38800000000003,
"QED": 0.7900204488064101
} | C18H14N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
COc1cc(OC)c(-c2coc3cc(OCc4ccc(F)cc4)ccc3c2=O)cc1OC | {
"ESOL (logS)": -10.608354000000002,
"LogP": 5.203900000000004,
"Molecular Weight": 436.4350000000002,
"QED": 0.3965574675370951
} | C25H21FO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[16*]c1ccc2c(=O)c([16*])coc2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ... |
CN(C)c1ccc2nc3ccc(N4CCCC4)cc3[o+]c2c1 | {
"ESOL (logS)": -5.421972600000002,
"LogP": 3.928300000000003,
"Molecular Weight": 294.378,
"QED": 0.5291058393610596
} | C18H20N3O+ | ['[5*]N(C)C', '[16*]c1ccc2nc3ccc([16*])cc3[o+]c2c1', '[5*]N1CCCC1'] | [['[5*]N(C)C', '[16*]c1ccc2nc3ccc([16*])cc3[o+]c2c1', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccc2nc3ccc([16*])cc3[o+]c2c1', ['5', '16']]] |
CCCCCCCCCCNC(=O)CN1C(=O)CSC1c1ccccc1 | {
"ESOL (logS)": -13.636734200000001,
"LogP": 4.517500000000004,
"Molecular Weight": 376.56600000000003,
"QED": 0.5458150991756018
} | C21H32N2O2S | ['[4*]CCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CSC1[13*]', ['8', '10']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1cc(C)c2c(CCCC(=O)[O-])c(-c3ccccn3)[nH]c2c1 | {
"ESOL (logS)": -7.020896800000001,
"LogP": 2.919340000000001,
"Molecular Weight": 307.373,
"QED": 0.7876890128273695
} | C19H19N2O2- | ['[14*]c1[nH]c2cc(C)cc(C)c2c1[16*]', '[8*]CCCC(=O)[O-]', '[14*]c1ccccn1'] | [['[8*]CCCC(=O)[O-]', '[14*]c1[nH]c2cc(C)cc(C)c2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2cc(C)cc(C)c2c1[16*]', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc(OCCCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl | {
"ESOL (logS)": -15.746194400000004,
"LogP": 4.2511000000000045,
"Molecular Weight": 537.0970000000003,
"QED": 0.3342264175211912
} | C28H41ClN2O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N([5*])C', '[4*]CCC[8*]', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', '[3*]OC', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', ['3', '16']], ['[3*]OC', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(... |
CCC(=O)c1ccc(NC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -6.407499000000001,
"LogP": 3.5931000000000024,
"Molecular Weight": 259.33,
"QED": 0.8527317394982246
} | C14H13NO2S | ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1 | {
"ESOL (logS)": -7.048597000000001,
"LogP": 0.4867000000000009,
"Molecular Weight": 405.48000000000013,
"QED": 0.5171336605793801
} | C18H23N5O4S | ['[1*]C(=O)[C@@H](N)[C@H](O)C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1cccc([16*])c1', '[14*]c1cc(N)ncn1'] | [['[1*]C(=O)[C@@H](N)[C@H](O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1cccc([16*])c1', ['5', '12']], ['[14*]c1cc(N)ncn1', '[12*]S(=O)(=O)/C=C/c1cccc([16*])c1', ['14', '16']]] |
Cc1csc(CN2CC3COCC3(C(=O)N3CCOCC3)C2)n1 | {
"ESOL (logS)": -4.234152600000001,
"LogP": 0.7587200000000001,
"Molecular Weight": 337.44500000000016,
"QED": 0.81501843567681
} | C16H23N3O3S | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N1CC2COCC2([15*])C1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC2COCC2([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC2COCC2([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
Cc1cc(C)n(-c2cccc(C(=O)NCCc3ccccn3)c2)n1 | {
"ESOL (logS)": -6.996138400000001,
"LogP": 2.8566400000000014,
"Molecular Weight": 320.396,
"QED": 0.7861883675573322
} | C19H20N4O | ['[9*]n1nc(C)cc1C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=C1CC2CCC(C1)N2c1cccc2ncccc12 | {
"ESOL (logS)": -3.7954784000000013,
"LogP": 2.935100000000001,
"Molecular Weight": 252.31700000000004,
"QED": 0.7820441651550718
} | C16H16N2O | ['[5*]N1C2CCC1CC(=O)C2', '[16*]c1cccc2ncccc12'] | [['[5*]N1C2CCC1CC(=O)C2', '[16*]c1cccc2ncccc12', ['5', '16']]] |
C=C(CF)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1 | {
"ESOL (logS)": -8.159335600000002,
"LogP": 3.2658000000000014,
"Molecular Weight": 368.36800000000017,
"QED": 0.5141022403384695
} | C19H17FN4O3 | ['[1*]C(=O)C(=C)CF', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ncnc2[nH]cc([16*])c12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=C)CF', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnc2[nH]cc([16*])c12', ['6', '16']], ['[14*]c1ncnc2[nH]cc([16*])c12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)N(CCO)CCC(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -7.459370799999999,
"LogP": 1.83378,
"Molecular Weight": 260.337,
"QED": 0.7596534438368439
} | C15H20N2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCC([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([6*])=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CC(C)c1cccc2sc(C(=O)N=C(N)N)cc12 | {
"ESOL (logS)": -4.212498999999999,
"LogP": 2.4383,
"Molecular Weight": 261.34999999999997,
"QED": 0.6431779346855461
} | C13H15N3OS | ['[8*]C(C)C', '[14*]c1cc2c([16*])cccc2s1', '[6*]C(=O)N=C(N)N'] | [['[6*]C(=O)N=C(N)N', '[14*]c1cc2c([16*])cccc2s1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc2c([16*])cccc2s1', ['8', '16']]] |
Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1 | {
"ESOL (logS)": -13.542848600000001,
"LogP": 3.737820000000001,
"Molecular Weight": 655.81,
"QED": 0.09273436892110842
} | C32H33N9O3S2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C([13*])N=C(c2ccccc2)c2ccccc21', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc(N=C(N)N)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CN1C(=O)C([13*])N=C(c2ccccc2)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc... |
COc1ccc(C(=O)NCC(CO)Cc2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -8.378442,
"LogP": 2.554400000000001,
"Molecular Weight": 335.34999999999997,
"QED": 0.8175130196082369
} | C18H19F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C[8*])CO', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC(C[8*])CO', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
Cc1ncc(CNC(=O)Nc2ccc(Cl)cc2Cl)s1 | {
"ESOL (logS)": -6.260933200000001,
"LogP": 4.080020000000002,
"Molecular Weight": 316.213,
"QED": 0.8962546525022478
} | C12H11Cl2N3OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[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(Cl)cc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
N#Cc1ccc(COC(=O)c2ccc(Cn3cncn3)cc2)c(F)c1 | {
"ESOL (logS)": -6.926554600000001,
"LogP": 2.694180000000001,
"Molecular Weight": 336.326,
"QED": 0.6692504362424406
} | C18H13FN4O2 | ['[16*]c1ccc(C#N)cc1F', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(CC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC | {
"ESOL (logS)": -8.4000962,
"LogP": 2.05898,
"Molecular Weight": 410.4740000000002,
"QED": 0.6903176049645943
} | C22H26N4O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C#N', '[16*]c1cccnc1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['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*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[1... |
CN1CC(C(=O)N(C)c2nc3c(s2)CCc2c-3cnn2C)CC1=O | {
"ESOL (logS)": -3.7481326,
"LogP": 1.0832999999999997,
"Molecular Weight": 345.42800000000005,
"QED": 0.8166260617755399
} | C16H19N5O2S | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1nc2c(s1)CCc1c-2cnn1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1nc2c(s1)CCc1c-2cnn1C', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
CNC(=O)CN1C(=O)CCC12CCCN(Cc1ccccn1)C2 | {
"ESOL (logS)": -4.926009,
"LogP": 0.7846,
"Molecular Weight": 316.405,
"QED": 0.8915905156280246
} | C17H24N4O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[5*]N1CCCC2(CCC(=O)N2[10*])C1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC2(CCC(=O)N2[10*])C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC2(CCC(=O)N2[10*])C1', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCC(NC(=O)c1ccc(O)cc1)c1ccccc1 | {
"ESOL (logS)": -7.253874800000001,
"LogP": 3.663400000000002,
"Molecular Weight": 269.344,
"QED": 0.8698353783309263
} | C17H19NO2 | ['[4*]C([8*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[4*]C([8*])CCC', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1-c1nc2c(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)cccc2o1 | {
"ESOL (logS)": -7.594642600000003,
"LogP": 4.2485000000000035,
"Molecular Weight": 405.49800000000016,
"QED": 0.7028980200611885
} | C24H27N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nc2c([16*])cccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1C[C@H]2CCC[C@@H](C1)N2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]2CCC[C@@H](C1)N2C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2o1', ['6', '16']], ['[14*]c1nc2c([16*])cccc2o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1cc(O)c2c(=O)c(-c3csc(C)n3)c(C(F)(F)F)oc2c1 | {
"ESOL (logS)": -4.982498200000001,
"LogP": 4.257740000000001,
"Molecular Weight": 341.31,
"QED": 0.7183206951176571
} | C15H10F3NO3S | ['[14*]c1oc2cc(C)cc(O)c2c(=O)c1[16*]', '[14*]c1csc(C)n1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1oc2cc(C)cc(O)c2c(=O)c1[16*]', ['8', '14']], ['[14*]c1csc(C)n1', '[14*]c1oc2cc(C)cc(O)c2c(=O)c1[16*]', ['14', '16']]] |
Cc1cccc(N)c1S(=O)(=O)NC(C)CC(C)C | {
"ESOL (logS)": -6.3292432000000005,
"LogP": 2.290120000000001,
"Molecular Weight": 270.398,
"QED": 0.8063021929580709
} | C13H22N2O2S | ['[12*]S(=O)(=O)c1c(C)cccc1N', '[5*]N[5*]', '[4*]C(C)CC(C)C'] | [['[4*]C(C)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cccc1N', ['5', '12']]] |
COc1ccccc1Cc1nc2ccccn2c1CO | {
"ESOL (logS)": -5.6619392,
"LogP": 2.4260000000000006,
"Molecular Weight": 268.316,
"QED": 0.7901827538091273
} | C16H16N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[14*]c1nc2ccccn2c1[14*]', '[8*]CO'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[14*]c1nc2ccccn2c1[14*]', ['8', '14']], ['[8*]CO', '[14*]c1nc2ccccn2c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ncc(CNC(=O)NCc2ccccc2OC(F)(F)F)s1 | {
"ESOL (logS)": -7.395342800000002,
"LogP": 3.349520000000002,
"Molecular Weight": 345.346,
"QED": 0.8734909176960859
} | C14H14F3N3O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C1C(CSCc2ccccc2)NC(=S)N1c1ccccc1 | {
"ESOL (logS)": -7.334575400000002,
"LogP": 3.2097000000000016,
"Molecular Weight": 328.4620000000001,
"QED": 0.854433184127905
} | C17H16N2OS2 | ['[10*]N1C(=O)C([13*])NC1=S', '[4*]C[8*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[10*]N1C(=O)C([13*])NC1=S', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)C([13*])NC1=S', '[16*]c1ccccc1', ['10', '16']]] |
Cc1cccc(CN(C(=O)c2c[nH]c(=O)c(Cl)c2)C(C)C)c1 | {
"ESOL (logS)": -6.712722400000002,
"LogP": 3.387520000000002,
"Molecular Weight": 318.8040000000001,
"QED": 0.9391313175568021
} | C17H19ClN2O2 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c(=O)c(Cl)c1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(=O)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cn1cccc1C(=O)N1CCOC2CCC1C2OCC1CC1 | {
"ESOL (logS)": -5.5721490000000005,
"LogP": 1.8236999999999997,
"Molecular Weight": 304.3900000000001,
"QED": 0.8521217715311012
} | C17H24N2O3 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CCOC2CCC1C2[15*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCOC2CCC1C2[15*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2CCC1C2[15*]', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1cc(C(F)(F)F)nn1CC(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -5.544946600000001,
"LogP": 0.6587199999999995,
"Molecular Weight": 320.31500000000017,
"QED": 0.8657775001627143
} | C13H19F3N4O2 | ['[9*]n1nc([14*])cc1C', '[8*]C(F)(F)F', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc1C', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1C', ['8', '14']]] |
O=C(NCc1cccs1)c1ccc2c(n1)NCCS2 | {
"ESOL (logS)": -5.036827199999999,
"LogP": 2.590700000000001,
"Molecular Weight": 291.401,
"QED": 0.9124458348489558
} | C13H13N3OS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[14*]c1ccc2c(n1)NCCS2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2c(n1)NCCS2', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1.Cl | {
"ESOL (logS)": -10.404464800000003,
"LogP": 1.9836000000000005,
"Molecular Weight": 492.06400000000036,
"QED": 0.5344967064537645
} | C25H38ClN5O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[8*]', '[10*]N1CC(=O)N2CCCC2C1=O', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CCCC[8*]', '[10*]N1CC(=O)N2CCCC2C1=O', ['8', '10']]] |
CC(C)(CC(c1ccccc1)c1ccccc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl | {
"ESOL (logS)": -11.164930600000005,
"LogP": 4.768700000000006,
"Molecular Weight": 483.0080000000002,
"QED": 0.3710877064814032
} | C27H31ClN2O4 | ['[4*]C(C)(C)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1cc(O)cc2c1OCC(=O)N2', 'Cl'] | [['[4*]C(C)(C)CC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C(C)(C)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1cc(O)cc2c1OCC(=O)N2', ['8', '16']]] |
Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -9.772464400000004,
"LogP": 3.7085200000000027,
"Molecular Weight": 453.5640000000003,
"QED": 0.5887659169959665
} | C24H27N3O4S | ['[9*]n1nc([14*])c([16*])c1C', '[8*]CC(=O)O', '[16*]c1ccccc1', '[8*]C[8*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1C', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1nc([14*])c([16*])c1C', ['8', '16']], ['[8*]C[8*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1C', '[16*]c1ccccc1', ['14', '16']]] |
C#CCN(C)C(C)CCCCCCCC | {
"ESOL (logS)": -10.057152400000001,
"LogP": 3.690500000000003,
"Molecular Weight": 209.37699999999992,
"QED": 0.4133529850748845
} | C14H27N | ['[4*]CC#C', '[5*]N([5*])C', '[4*]C(C)CCCCCCCC'] | [['[4*]CC#C', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)CCCCCCCC', '[5*]N([5*])C', ['4', '5']]] |
COC(=O)c1nnn(-c2ccc(OC)cc2)c1-c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -8.6381376,
"LogP": 2.755300000000001,
"Molecular Weight": 399.40300000000025,
"QED": 0.5600334475481339
} | C20H21N3O6 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14... |
COc1ccc2nc(O)c(CNc3ccc(C)c(C)c3)cc2c1 | {
"ESOL (logS)": -6.948064400000002,
"LogP": 4.177940000000003,
"Molecular Weight": 308.38100000000003,
"QED": 0.7590067588861906
} | C19H20N2O2 | ['[3*]OC', '[16*]c1ccc2nc(O)c([16*])cc2c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[3*]OC', '[16*]c1ccc2nc(O)c([16*])cc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2nc(O)c([16*])cc2c1', ['8', '16']]] |
Cc1cc2n(n1)CCCN(C(=O)CCc1[nH]nc3c1CCCC3)C2 | {
"ESOL (logS)": -5.119946000000001,
"LogP": 2.1585199999999993,
"Molecular Weight": 327.43200000000024,
"QED": 0.9392193497358223
} | C18H25N5O | ['[5*]N1CCCn2nc(C)cc2C1', '[1*]C(=O)CC[8*]', '[14*]c1[nH]nc2c1CCCC2'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCn2nc(C)cc2C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1[nH]nc2c1CCCC2', ['8', '14']]] |
CCOC(=O)N1CCN(CC(O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -5.4183374,
"LogP": 1.8025200000000001,
"Molecular Weight": 292.3790000000001,
"QED": 0.9192368030716517
} | C16H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CN(C)CCC4)cc2)c(CC(C)C)nn1C | {
"ESOL (logS)": -9.784112800000003,
"LogP": 4.772820000000004,
"Molecular Weight": 466.65100000000035,
"QED": 0.5681032446107555
} | C26H34N4O2S | ['[14*]c1nn(C)c(C)c1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CN(C)CCC2', '[8*]CC(C)C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', ['5', '16']], ['[8*]CC(C)C', '[14*]c1nn(C)c(C)c1[16*]', ['8', '14']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CN(C)CCC2', ['16', '16']]] |
CC(=O)NCC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1 | {
"ESOL (logS)": -4.615281400000001,
"LogP": 1.1505999999999998,
"Molecular Weight": 337.80700000000013,
"QED": 0.8992045121382808
} | C16H20ClN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC(=O)Nc1nc(C(=O)N2CCN(c3ccccc3O)CC2)cs1 | {
"ESOL (logS)": -4.7945394,
"LogP": 1.7694999999999994,
"Molecular Weight": 346.4120000000001,
"QED": 0.8845793215174019
} | C16H18N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cccc(Cl)c2Cl)C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.134227000000003,
"LogP": 4.235400000000003,
"Molecular Weight": 578.3750000000003,
"QED": 0.46147993444416713
} | C23H24Cl2F3N5O5 | ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1Cl', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1Cl', ['3', '16']], ['[4*]C([8*])C', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', ['9', '15']]] |
COc1ccc2nc(N3CCNCC3)cnc2c1 | {
"ESOL (logS)": -3.0988875999999994,
"LogP": 1.0479999999999996,
"Molecular Weight": 244.29799999999997,
"QED": 0.8553580573894409
} | C13H16N4O | ['[3*]OC', '[14*]c1cnc2cc([16*])ccc2n1', '[5*]N1CCNCC1'] | [['[3*]OC', '[14*]c1cnc2cc([16*])ccc2n1', ['3', '16']], ['[5*]N1CCNCC1', '[14*]c1cnc2cc([16*])ccc2n1', ['5', '14']]] |
CCCCc1nnc(C(N)c2c(F)cccc2F)o1 | {
"ESOL (logS)": -6.5923848000000005,
"LogP": 2.7385,
"Molecular Weight": 267.279,
"QED": 0.9042078684554541
} | C13H15F2N3O | ['[8*]CCCC', '[14*]c1nnc([14*])o1', '[8*]C([8*])N', '[16*]c1c(F)cccc1F'] | [['[8*]CCCC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])N', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1c(F)cccc1F', ['8', '16']]] |
COc1cccc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)c1 | {
"ESOL (logS)": -6.166296200000001,
"LogP": 2.6325000000000003,
"Molecular Weight": 339.3260000000001,
"QED": 0.792972506013547
} | C18H14FN3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1ccnc([14*])c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[9*]n1ccnc([14*])c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1cc(C(=O)N[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC | {
"ESOL (logS)": -11.606658200000004,
"LogP": 4.187900000000003,
"Molecular Weight": 472.6260000000004,
"QED": 0.5629551749526274
} | C27H40N2O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]C([8*])C', '[15*]C12CC3CC(CC(C3)C1)C2', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[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']], ['[1*]C(=O)[C@@H]([4*])C(C)C'... |
O=C(NC(NC(=O)c1ccco1)c1ccccc1Cl)c1ccco1 | {
"ESOL (logS)": -7.413772800000002,
"LogP": 3.3846000000000016,
"Molecular Weight": 344.7540000000001,
"QED": 0.6947548559501491
} | C17H13ClN2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1ccccc1Cl', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C([4*])[8*]', '[16*]c1ccccc1Cl', ['8'... |
CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OC)n1 | {
"ESOL (logS)": -11.889936600000004,
"LogP": 5.563100000000005,
"Molecular Weight": 508.5780000000002,
"QED": 0.18781337777055113
} | C30H28N4O4 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)NO', '[1*]C([6*])=O', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', ['6', '14']], ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]... |
O=C(NCCc1ccc(-n2cccn2)cc1)NCC(O)c1ccco1 | {
"ESOL (logS)": -7.8879526,
"LogP": 2.0406,
"Molecular Weight": 340.3830000000001,
"QED": 0.6135948280927468
} | C18H20N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9',... |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(I)cc1 | {
"ESOL (logS)": -20.696163600000006,
"LogP": 8.095600000000006,
"Molecular Weight": 533.5380000000002,
"QED": 0.12239867635239221
} | C28H40INO | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(I)cc1'] | [['[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccc(I)cc1',... |
Cc1c(Cl)cc(CN)c(O)c1C.Cl | {
"ESOL (logS)": -3.2951652000000005,
"LogP": 2.54294,
"Molecular Weight": 222.115,
"QED": 0.7664098839770374
} | C9H13Cl2NO | ['[16*]c1cc(Cl)c(C)c(C)c1O', '[8*]CN', 'Cl'] | [['[8*]CN', '[16*]c1cc(Cl)c(C)c(C)c1O', ['8', '16']]] |
CNC(=O)c1ccc(NC(=O)c2ccncc2)cc1 | {
"ESOL (logS)": -4.3796224,
"LogP": 1.6935,
"Molecular Weight": 255.27700000000002,
"QED": 0.8763797381306597
} | C14H13N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
CCc1nnsc1C(=O)Nc1cnc(C(C)(C)C)nc1 | {
"ESOL (logS)": -4.9419450000000005,
"LogP": 2.4403000000000006,
"Molecular Weight": 291.38,
"QED": 0.9390368759962526
} | C13H17N5OS | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
COc1ccc(F)cc1NC(=O)Nc1ccccc1OC1CCOC1 | {
"ESOL (logS)": -7.5883996000000025,
"LogP": 3.6460000000000017,
"Molecular Weight": 346.35800000000023,
"QED": 0.8671174908660937
} | C18H19FN2O4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CCOC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCOC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]'... |
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3C[C@H]4C[C@@H]3CN4C)nc12 | {
"ESOL (logS)": -7.9157100000000025,
"LogP": 3.2196200000000017,
"Molecular Weight": 527.6370000000003,
"QED": 0.30407992443586496
} | C27H33N11O | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)(C)C', '[5*]N[5*]', '[14*]c1nc(N)c2ncnc([14*])c2n1', '[5*]N1C[C@H]2C[C@@H]1CN2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(N)c2ncnc([14*])c2n1', ['5', '14']], ['[5*]N1C[C@H]2C[C@@H]1CN2C', '[14*]c1nc(N)c2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
Cc1cc(C)cc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1 | {
"ESOL (logS)": -6.254526400000001,
"LogP": 2.929280000000001,
"Molecular Weight": 323.40000000000003,
"QED": 0.8010579221700344
} | C18H21N5O | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']]] |
COC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | {
"ESOL (logS)": -7.486070800000004,
"LogP": 4.206500000000004,
"Molecular Weight": 511.6090000000003,
"QED": 0.6163816460244858
} | C30H35F2NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([15*])C1', ['6', '15']], ['[4*]C[8*]', '... |
O=C(NCc1cccc(F)c1)c1ccc(NC2CC2)nc1 | {
"ESOL (logS)": -6.695746400000001,
"LogP": 2.7250000000000005,
"Molecular Weight": 285.322,
"QED": 0.887823925386753
} | C16H16FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(Cc1ccc(F)c(Br)c1)Nc1nccs1 | {
"ESOL (logS)": -5.782352400000001,
"LogP": 3.225900000000001,
"Molecular Weight": 315.16700000000003,
"QED": 0.9447440791607128
} | C11H8BrFN2OS | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | {
"ESOL (logS)": -6.382286200000001,
"LogP": 4.307080000000002,
"Molecular Weight": 323.35900000000004,
"QED": 0.6079500450627425
} | C20H13N5 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2cccnc2n1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2cccnc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[14*]c1nc([14*])c2cccnc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(C(=O)N2CCCN(C(=O)Nc3ccccc3)CC2)c1 | {
"ESOL (logS)": -5.340285200000002,
"LogP": 3.375020000000002,
"Molecular Weight": 337.42300000000006,
"QED": 0.9132820444158236
} | C20H23N3O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Cc1ncn(-c2ccc(CNC(=O)C3CCC3)cc2)c1C | {
"ESOL (logS)": -6.123352200000001,
"LogP": 2.9054400000000014,
"Molecular Weight": 283.375,
"QED": 0.9375219623686282
} | C17H21N3O | ['[9*]n1cnc(C)c1C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc(C)c1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(N)=O | {
"ESOL (logS)": -3.284290399999999,
"LogP": 0.16811999999999994,
"Molecular Weight": 244.25399999999993,
"QED": 0.8028305714602326
} | C12H12N4O2 | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[14*]c1ccccn1', '[8*]CC(N)=O'] | [['[8*]CC(N)=O', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[14*]c1ccccn1', ['14', '14']]] |
CCCN(Cc1ccc(SC)cc1)C(=O)Cn1cccnc1=O | {
"ESOL (logS)": -8.2594542,
"LogP": 2.404000000000001,
"Molecular Weight": 331.44100000000003,
"QED": 0.7312251514596044
} | C17H21N3O2S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[11*]SC', '[1*]C(=O)C[8*]', '[9*]n1cccnc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cccnc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1 | {
"ESOL (logS)": -5.618646400000001,
"LogP": 0.3873000000000002,
"Molecular Weight": 370.42700000000013,
"QED": 0.7524108848909493
} | C16H22N2O6S | ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CNC(=O)c1ccc(Cl)c(NC(=O)N(CCOC)CC(C)C)c1 | {
"ESOL (logS)": -8.596018800000001,
"LogP": 2.8359000000000014,
"Molecular Weight": 341.8390000000001,
"QED": 0.8007488104828733
} | C16H24ClN3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16'... |
CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCCN(C(=O)C4CCCC4)C3)cc2)c1)C1CCCC1 | {
"ESOL (logS)": -12.135393600000004,
"LogP": 5.249700000000005,
"Molecular Weight": 558.7230000000002,
"QED": 0.46240674611810045
} | C33H42N4O4 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CCCC1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1... |
CCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O | {
"ESOL (logS)": -10.650234400000002,
"LogP": 4.089700000000002,
"Molecular Weight": 296.40700000000004,
"QED": 0.3952467432837826
} | C17H28O4 | ['[8*]CCCCCCCCC', '[7*]=C1C(=O)O[C@H]([13*])[C@H]1[15*]', '[7*]=C(C)C', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[7*]=C1C(=O)O[C@H]([13*])[C@H]1[15*]', ['6', '15']], ['[7*]=C1C(=O)O[C@H]([13*])[C@H]1[15*]', '[7*]=C(C)C', ['7', '7']], ['[8*]CCCCCCCCC', '[7*]=C1C(=O)O[C@H]([13*])[C@H]1[15*]', ['8', '13']]] |
CS(=O)(=O)N1CC(C(=O)N2CCN(Cc3ccccc3)CC2)C1 | {
"ESOL (logS)": -4.768145000000001,
"LogP": 0.22220000000000106,
"Molecular Weight": 337.4450000000001,
"QED": 0.788696237894161
} | C16H23N3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)C(C)Sc1nnc(-c2cccc(C)c2)n1C | {
"ESOL (logS)": -5.9792130000000006,
"LogP": 2.860120000000001,
"Molecular Weight": 275.377,
"QED": 0.8050127007152447
} | C14H17N3OS | ['[4*]C(C)C(C)=O', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1cccc(C)c1'] | [['[4*]C(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1cccc(C)c1', ['14', '16']]] |
COc1ccc2c(c1)C(=O)CC2CC(=O)N1CCCC1 | {
"ESOL (logS)": -5.0546094,
"LogP": 2.377700000000001,
"Molecular Weight": 273.332,
"QED": 0.8491269747622764
} | C16H19NO3 | ['[3*]OC', '[1*]C(=O)CC1CC(=O)c2cc([16*])ccc21', '[5*]N1CCCC1'] | [['[1*]C(=O)CC1CC(=O)c2cc([16*])ccc21', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC1CC(=O)c2cc([16*])ccc21', ['3', '16']]] |
COC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O)c1ccc(O)cc1 | {
"ESOL (logS)": -18.832177800000004,
"LogP": 5.310300000000007,
"Molecular Weight": 741.724,
"QED": 0.09828607312566809
} | C37H49BrN4O7 | ['[3*]OC', '[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c(Br)[nH]c2ccccc12', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H](C)CC(=[7*])C', '[7*]=C[C@H](C)C[C@H](C)O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[C@@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H](C)CC(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N(... |
CCNC(=O)c1onc(S(=O)(=O)c2ccccc2)c1N | {
"ESOL (logS)": -4.631743,
"LogP": 0.8393000000000006,
"Molecular Weight": 295.32000000000005,
"QED": 0.8631773632816231
} | C12H13N3O4S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(S(=O)(=O)c2ccccc2)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(S(=O)(=O)c2ccccc2)c1N', ['6', '14']]] |
Cc1noc2ncc(C(=O)NC(C)C(=O)NC3CCCC3)cc12 | {
"ESOL (logS)": -5.3756798,
"LogP": 1.7083199999999994,
"Molecular Weight": 316.36100000000016,
"QED": 0.8946790667380826
} | C16H20N4O3 | ['[16*]c1cnc2onc(C)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1', ['6', '16']]] |
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(OCCN5CCOCC5)cc4F)nc23)N1 | {
"ESOL (logS)": -10.124642200000002,
"LogP": 2.0775999999999994,
"Molecular Weight": 522.5410000000004,
"QED": 0.2461543144062304
} | C25H27FN8O4 | ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '1... |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -6.013728800000003,
"LogP": 4.150800000000003,
"Molecular Weight": 388.50400000000025,
"QED": 0.4365562814946655
} | C23H32O5 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', '[3*]O[3*]', '[1*]C(=O)C(=O)O'] | [['[1*]C(=O)C(=O)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', ['3', '15']], ['[6*]C(C)=O', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', ['6', '15']]] |
O=S(=O)(NCc1cccc(O)c1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.906313600000001,
"LogP": 2.5241000000000007,
"Molecular Weight": 297.76300000000003,
"QED": 0.9111076772631207
} | C13H12ClNO3S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC(C)(C)Oc1cncc(OC2CC2)c1S(N)(=O)=O | {
"ESOL (logS)": -5.0913136,
"LogP": 1.4475,
"Molecular Weight": 286.353,
"QED": 0.9040475240997277
} | C12H18N2O4S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[16*]c1cncc([16*])c1S(N)(=O)=O', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1S(N)(=O)=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1S(N)(=O)=O', ['3', '16']]] |
Cc1cc(OC(C)CC(=O)N2CCNCC2)cc(C)c1Cl | {
"ESOL (logS)": -6.067120200000001,
"LogP": 2.5460400000000005,
"Molecular Weight": 310.82500000000005,
"QED": 0.9290167912762558
} | C16H23ClN2O2 | ['[16*]c1cc(C)c(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)CC([4*])C', '[5*]N1CCNCC1'] | [['[1*]C(=O)CC([4*])C', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']]] |
O=C(CCC1CCCO1)NCc1ccc(CN2CCCC2=O)cc1 | {
"ESOL (logS)": -8.306825600000002,
"LogP": 2.3844000000000003,
"Molecular Weight": 330.4280000000001,
"QED": 0.8349536923637896
} | C19H26N2O3 | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Cc1ccsc1)NCCNC(=O)c1ccnc2cccnc12 | {
"ESOL (logS)": -7.049929599999999,
"LogP": 1.78,
"Molecular Weight": 340.408,
"QED": 0.6700996095309695
} | C17H16N4O2S | ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2cccnc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc2cccnc12', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C(O)/C=C/C(=O)NC1CCCCCCCCCCC1 | {
"ESOL (logS)": -5.693176200000001,
"LogP": 3.4167000000000023,
"Molecular Weight": 281.39599999999996,
"QED": 0.7789346449142898
} | C16H27NO3 | ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[15*]C1CCCCCCCCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCCCCCCC1', ['5', '15']], ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CCC[NH2+][C@@H]1CCC[C@H](COC(C)C)C1 | {
"ESOL (logS)": -6.7015806,
"LogP": 1.9435999999999996,
"Molecular Weight": 214.37299999999996,
"QED": 0.71826109110305
} | C13H28NO+ | ['[4*]CCC', '[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['8', '15']]] |
O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1 | {
"ESOL (logS)": -5.781511800000002,
"LogP": 4.107800000000002,
"Molecular Weight": 355.4190000000001,
"QED": 0.555178199521548
} | C17H10FN3OS2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1nc2ccccc2[nH]1', '[16*]c1ccc(F)cc1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1nc2ccccc2[nH]1', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
CCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)OC)cc1Cl | {
"ESOL (logS)": -6.6030256000000005,
"LogP": 0.8832000000000002,
"Molecular Weight": 348.8080000000001,
"QED": 0.7703561328444215
} | C13H17ClN2O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1Cl', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1Cl', ['6', '16']]] |
Cc1ccsc1-c1nc(-c2cccc(O)c2)no1 | {
"ESOL (logS)": -4.717318000000001,
"LogP": 3.4791200000000018,
"Molecular Weight": 258.302,
"QED": 0.764114070322476
} | C13H10N2O2S | ['[14*]c1sccc1C', '[14*]c1noc([14*])n1', '[16*]c1cccc(O)c1'] | [['[14*]c1sccc1C', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(O)c1', ['14', '16']]] |
COc1ccc(C(=O)NCc2ccncn2)cc1OC1CCN(C(C)C)CC1 | {
"ESOL (logS)": -8.621860000000002,
"LogP": 2.666800000000001,
"Molecular Weight": 384.48000000000025,
"QED": 0.7909212760428109
} | C21H28N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccncn1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '... |
Cc1c(CC2C(=O)Nc3ccccc32)oc2ccc(F)cc12 | {
"ESOL (logS)": -5.572934200000002,
"LogP": 4.158720000000002,
"Molecular Weight": 295.31300000000005,
"QED": 0.7710799172032256
} | C18H14FNO2 | ['[14*]c1oc2ccc(F)cc2c1C', '[8*]CC1C(=O)Nc2ccccc21'] | [['[8*]CC1C(=O)Nc2ccccc21', '[14*]c1oc2ccc(F)cc2c1C', ['8', '14']]] |
CC(C)Cn1nnc2ccc(NC(=O)c3ccco3)cc2c1=O | {
"ESOL (logS)": -5.7189038000000005,
"LogP": 2.2927999999999997,
"Molecular Weight": 312.3290000000001,
"QED": 0.7979778127334092
} | C16H16N4O3 | ['[8*]CC(C)C', '[9*]n1nnc2ccc([16*])cc2c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nnc2ccc([16*])cc2c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC(C)C', '[9*]n1nnc2ccc([16*])cc2c1=O', ['8', '9']]] |
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