smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(C)n(CCNC(=O)c2cc3c(Cl)cccc3n2C)n1 | {
"ESOL (logS)": -6.458353000000002,
"LogP": 3.0750400000000013,
"Molecular Weight": 330.8190000000001,
"QED": 0.7989323196193072
} | C17H19ClN4O | ['[9*]n1nc(C)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(Cl)cccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(Cl)cccc2n1C', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
Cc1cc(C)c(NC(=O)c2ccc3c(c2)OCC(=O)N3)c(C)c1 | {
"ESOL (logS)": -4.927076400000001,
"LogP": 3.1950600000000007,
"Molecular Weight": 310.353,
"QED": 0.8948578835064805
} | C18H18N2O3 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']]] |
CCCc1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cnn1C | {
"ESOL (logS)": -6.0316198,
"LogP": 1.6077399999999997,
"Molecular Weight": 302.378,
"QED": 0.8802838100108908
} | C16H22N4O2 | ['[8*]CCC', '[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[8*]CCC', '[14*]c1c([16*])cnn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
Cn1nc(C(C)(C)C)cc1C(=O)N(Cc1ccco1)CC1CCCO1 | {
"ESOL (logS)": -7.324906600000003,
"LogP": 3.1320000000000023,
"Molecular Weight": 345.4430000000002,
"QED": 0.8351927682539402
} | C19H27N3O3 | ['[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[14... |
N#C/C(=C\c1ccccc1Cl)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccccc1Cl | {
"ESOL (logS)": -13.994768800000003,
"LogP": 5.300360000000004,
"Molecular Weight": 495.4100000000002,
"QED": 0.2507042560739639
} | C26H24Cl2N4O2 | ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccccc1Cl', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccccc1Cl'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccccc1Cl', ['7', '7']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
CC(C)(O)Cn1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cn1 | {
"ESOL (logS)": -6.516529800000002,
"LogP": 2.1501,
"Molecular Weight": 357.4140000000002,
"QED": 0.7259821491191026
} | C18H23N5O3 | ['[8*]CC(C)(C)O', '[9*]n1cc([16*])cn1', '[14*]c1nccc2[nH]nc([14*])c12', '[3*]O[3*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[14*]c1nccc2[nH]nc([14*])c12', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']], ['[8*]CC(C)(C)O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[14*]c1nccc2[nH]nc([14*])c12', '[9*]n1cc([16*])cn1', ['14', '16']]] |
C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CC[C@@]2(CC[C@H](O)C2)OC1=O | {
"ESOL (logS)": -7.321279600000004,
"LogP": 3.6373000000000024,
"Molecular Weight": 423.5130000000003,
"QED": 0.8118878118084314
} | C24H29N3O4 | ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N(C)C', '[10*]N1CC[C@@]2(CC[C@H](O)C2)OC1=O'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[8*]C([8*])C', '[10*]N1CC[C@@]2(CC[C@H](O)C2)OC1=O', ['8', '10']], ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1ccc([16*])cn1', ['16', '16']]] |
C[C@H](CNC(=O)c1cn(C)nc1C(C)(C)C)[NH+]1CCc2ccccc2C1 | {
"ESOL (logS)": -5.604710200000001,
"LogP": 1.4771000000000016,
"Molecular Weight": 355.50600000000014,
"QED": 0.8728042396382099
} | C21H31N4O+ | ['[4*]C[C@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C', '[5*][NH+]1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C', '[5*][NH+]1CCc2ccccc2C1', ['4', '5']], ['[4*]C[C@H]([4*])C', '[5*]N[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']]] |
COCCCNC(=O)N(C)Cc1cc(Cl)ccc1OC | {
"ESOL (logS)": -8.2125682,
"LogP": 2.5265000000000004,
"Molecular Weight": 300.78600000000006,
"QED": 0.7873400554084962
} | C14H21ClN2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
CSc1ccc(Nc2ncccc2S(N)(=O)=O)cc1 | {
"ESOL (logS)": -5.5519468,
"LogP": 2.1944999999999997,
"Molecular Weight": 295.389,
"QED": 0.844578909919094
} | C12H13N3O2S2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccc1S(N)(=O)=O'] | [['[5*]N[5*]', '[14*]c1ncccc1S(N)(=O)=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(P(C)(C)=O)C1)CC2 | {
"ESOL (logS)": -5.730715000000002,
"LogP": 1.3252999999999995,
"Molecular Weight": 444.4800000000003,
"QED": 0.6928475197235819
} | C20H29N8O2P | ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', '[15*]C1CN(P(C)(C)=O)C1'] | [['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[15*]C1CN(P(C)(C)=O)C1', ['5', '15']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', ['14', '16']]] |
CNc1cccc(N(C)S(=O)(=O)c2c(C)n[nH]c2C)c1 | {
"ESOL (logS)": -5.4219602,
"LogP": 1.89334,
"Molecular Weight": 294.38000000000005,
"QED": 0.9024106314588852
} | C13H18N4O2S | ['[5*]NC', '[16*]c1cccc([16*])c1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)n[nH]c1C'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[5*]NC', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCc1ccc(-c2ccc(O)c(OC)c2)o1 | {
"ESOL (logS)": -5.1797784,
"LogP": 3.223200000000001,
"Molecular Weight": 218.25199999999995,
"QED": 0.8595931819559747
} | C13H14O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
CC(=O)N[C@H]1[C@H](SCCNCCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -9.4801566,
"LogP": 0.46480000000000016,
"Molecular Weight": 582.4730000000003,
"QED": 0.21022122366817975
} | C24H28BrN3O7S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[10*]N1C(=O)c2cccc3c(Br)ccc(c23)C1=O', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['5', '15']], ['[4*]CC[8*]', '[10*]N1C(=O)c2cccc3c(Br)ccc(c23)C1=O', ['8', '10']]... |
CC1(C)C2CC[C@]1(C)[C@@H](NC(=O)c1[nH]c3cc(Cl)ccc3c1-c1c(-c3ccc(F)cc3)ncn1Cc1ccc(Cl)cc1)C2 | {
"ESOL (logS)": -13.523032,
"LogP": 9.1372,
"Molecular Weight": 615.5800000000002,
"QED": 0.20018434861187429
} | C35H33Cl2FN4O | ['[15*][C@H]1CC2CC[C@@]1(C)C2(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC2CC[C@@]1(C)C2(C)C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*]n1cnc([14*])c1[14*]', '[14*]c1[nH]c2c... |
CC(C)C[NH2+]CC[C@](C)(O)Cc1cc(F)cc(Br)c1 | {
"ESOL (logS)": -8.457699,
"LogP": 2.491200000000001,
"Molecular Weight": 333.265,
"QED": 0.7393476035904458
} | C15H24BrFNO+ | ['[4*]CC(C)C', '[5*][NH2+][5*]', '[4*]CC[C@](C)(O)C[8*]', '[16*]c1cc(F)cc(Br)c1'] | [['[4*]CC(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC[C@](C)(O)C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC[C@](C)(O)C[8*]', '[16*]c1cc(F)cc(Br)c1', ['8', '16']]] |
COc1cc(NC(=O)c2ccco2)ccc1NC(=O)OC(C)(C)C | {
"ESOL (logS)": -6.847732200000003,
"LogP": 3.887500000000003,
"Molecular Weight": 332.35600000000017,
"QED": 0.8863441246715438
} | C17H20N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16... |
Cn1c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.440334000000002,
"LogP": 5.109300000000002,
"Molecular Weight": 338.625,
"QED": 0.6498530558321023
} | C15H10Cl3N3 | ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[14*]c1nnc([14*])n1C', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CC(C)OC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC(C)C | {
"ESOL (logS)": -5.661817800000001,
"LogP": 1.0669,
"Molecular Weight": 308.33400000000006,
"QED": 0.349791573886666
} | C15H20N2O5 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C([1*])=O', '[7*]=Cc1cnn(C)c(=O)c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C(=[7*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[7*]=Cc1cnn(C)c(=O)c1', ['7', '7']]] |
CO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCN)C[C@H]12 | {
"ESOL (logS)": -6.977826200000003,
"LogP": 3.554400000000002,
"Molecular Weight": 376.54100000000017,
"QED": 0.601339286162524
} | C22H36N2O3 | ['[3*]OC', '[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@H]([15*])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[4*]CCN'] | [['[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@H]([15*])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[4*]CCN', ['3', '4']], ['[3*]OC', '[3*]O/N=C1\\CC[C@@]2(C)[C@H](C1)[C@H]([15*])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', ['3', '15']]] |
Cc1ccccc1C(=O)N1CCC(C(N)=O)CC1 | {
"ESOL (logS)": -3.4886095999999993,
"LogP": 1.3325200000000001,
"Molecular Weight": 246.30999999999992,
"QED": 0.8553275191987832
} | C14H18N2O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
O=C(CCc1ccsc1)Nc1nc(-c2ccccn2)cs1 | {
"ESOL (logS)": -7.517499600000001,
"LogP": 3.837900000000002,
"Molecular Weight": 315.423,
"QED": 0.7780801705696598
} | C15H13N3OS2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CC(=O)Nc1nnc(CCS(=O)(=O)c2ccccc2)o1 | {
"ESOL (logS)": -5.566956,
"LogP": 1.0443999999999996,
"Molecular Weight": 295.32000000000005,
"QED": 0.8839625095705725
} | C12H13N3O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[8*]CCS(=O)(=O)c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[8*]CCS(=O)(=O)c1ccccc1', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CC1CCc2nc(CN3CCOC(C)C3C)sc2C1 | {
"ESOL (logS)": -4.607282400000001,
"LogP": 2.8771000000000013,
"Molecular Weight": 280.43700000000007,
"QED": 0.8327255971603565
} | C15H24N2OS | ['[14*]c1nc2c(s1)CC(C)CC2', '[4*]C[8*]', '[5*]N1CCOC(C)C1C'] | [['[4*]C[8*]', '[5*]N1CCOC(C)C1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c(s1)CC(C)CC2', ['8', '14']]] |
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | {
"ESOL (logS)": -58.3985969,
"LogP": 5.230269999999997,
"Molecular Weight": 1711.214000000001,
"QED": 0.013452983512709677
} | C88H143N17O17 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)CCCCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CCCC[8*]', '[3*]O[3*]', '[4*]C(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1... | [['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)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*]', ... |
COc1ccc(CCc2c(C#N)c3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 | {
"ESOL (logS)": -11.396336600000005,
"LogP": 4.910820000000005,
"Molecular Weight": 484.60000000000036,
"QED": 0.3536938617408199
} | C29H32N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[9*]n1c([14*])c(C#N)c2cc([16*])ccc21', '[16*]c1c(C)noc1C', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c([14*])c(C#N)c2cc([16*])ccc21', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c([14*])c(C#N)c2cc([16*])ccc21', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])c(C#N)c2cc([16*])ccc... |
COc1ccc(OC)c(NC(=O)Nc2cccc(C(C)=O)c2)c1 | {
"ESOL (logS)": -7.329666200000002,
"LogP": 3.5504000000000016,
"Molecular Weight": 314.34100000000007,
"QED": 0.8274619070073516
} | C17H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(... |
Cc1cc(NC(=O)NCc2ccccc2)ccc1F | {
"ESOL (logS)": -5.640601800000001,
"LogP": 3.455820000000002,
"Molecular Weight": 258.29600000000005,
"QED": 0.8693737524755336
} | C15H15FN2O | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Oc1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1 | {
"ESOL (logS)": -2.965202800000001,
"LogP": 1.8985999999999998,
"Molecular Weight": 266.30400000000003,
"QED": 0.628653881800236
} | C15H14N4O | ['Oc1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1'] | [] |
Cc1ccc(CN(C)Cc2cc(F)cc3cccnc23)s1 | {
"ESOL (logS)": -7.221259000000001,
"LogP": 4.375820000000003,
"Molecular Weight": 300.40200000000004,
"QED": 0.7107668791777918
} | C17H17FN2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc(F)cc2cccnc12'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc2cccnc12', ['8', '16']]] |
CCOC(=O)Nc1cccc(C(=O)Nc2ccc(OC)nc2)c1 | {
"ESOL (logS)": -6.866906800000001,
"LogP": 2.9109000000000007,
"Molecular Weight": 315.32900000000006,
"QED": 0.8851958390474461
} | C16H17N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']... |
CCn1nccc1C1CCCN1C(=O)Nc1ccc(C)cc1 | {
"ESOL (logS)": -5.901682600000001,
"LogP": 3.580420000000002,
"Molecular Weight": 298.39,
"QED": 0.9412630247734116
} | C17H22N4O | ['[8*]CC', '[9*]n1nccc1[14*]', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[5*]N1CCCC1[13*]', '[9*]n1nccc1[14*]', ['13', '14']]] |
O=S(=O)(Cc1cccc2cccnc12)NC(CO)c1ccccc1 | {
"ESOL (logS)": -7.511318,
"LogP": 2.3878000000000004,
"Molecular Weight": 342.4200000000001,
"QED": 0.7207960098048215
} | C18H18N2O3S | ['[8*]CS([12*])(=O)=O', '[16*]c1cccc2cccnc12', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccccc1'] | [['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc2cccnc12', ['8', '16']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)CNc1nc(-c2ccccc2)nc2ccc(I)cc12 | {
"ESOL (logS)": -7.056886000000001,
"LogP": 3.3979000000000017,
"Molecular Weight": 405.19500000000005,
"QED": 0.6513586018989305
} | C16H12IN3O2 | ['[4*]CC(=O)O', '[5*]N[5*]', '[14*]c1nc([14*])c2cc(I)ccc2n1', '[16*]c1ccccc1'] | [['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc(I)ccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2cc(I)ccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1nncn1CCNC(=O)c1cc(C(C)C)nc2ccccc12 | {
"ESOL (logS)": -7.8295704000000015,
"LogP": 2.9421000000000017,
"Molecular Weight": 337.427,
"QED": 0.7504415728615633
} | C19H23N5O | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '14']], ['[8*]C(C)C', '[14*]c1cc([16*])c2ccccc2n1', ['8', '14']]] |
CCn1c(C)cc(C(=O)CSc2ncnc3c2cnn3C)c1C | {
"ESOL (logS)": -6.869680000000001,
"LogP": 2.7765400000000007,
"Molecular Weight": 329.42900000000003,
"QED": 0.40899393104733367
} | C16H19N5OS | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncnc2c1cnn2C'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1ncnc2c1cnn2C', ['11', '14']]] |
CCC1(CC)NC(=O)N(C[C@H](O)c2ccc(Cl)cc2)C1=O | {
"ESOL (logS)": -6.701762200000001,
"LogP": 2.484000000000001,
"Molecular Weight": 310.78100000000006,
"QED": 0.8209130679568761
} | C15H19ClN2O3 | ['[8*]CC', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[8*]CC', '[8*]C[C@@H]([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[C@@H]([8*])O', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '13']], ['[8*]CC', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '13']], ['[8*]C[C@@H]([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
OCC1O[C@@H](O/N=C/c2ccccc2-c2ccccc2)C(O)[C@@H](O)C1O | {
"ESOL (logS)": -5.3596636,
"LogP": 0.5039999999999998,
"Molecular Weight": 359.37800000000004,
"QED": 0.45704598453110806
} | C19H21NO6 | ['[8*]CO', '[13*]C1O[C@@H]([13*])C(O)[C@@H](O)C1O', '[3*]O/N=C/c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[3*]O/N=C/c1ccccc1[16*]', '[13*]C1O[C@@H]([13*])C(O)[C@@H](O)C1O', ['3', '13']], ['[8*]CO', '[13*]C1O[C@@H]([13*])C(O)[C@@H](O)C1O', ['8', '13']], ['[3*]O/N=C/c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1 | {
"ESOL (logS)": -5.7543872,
"LogP": 2.6096000000000004,
"Molecular Weight": 275.216,
"QED": 0.27935388796752025
} | C13H9NO6 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COC(CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)OC | {
"ESOL (logS)": -12.884089400000004,
"LogP": 0.6835000000000049,
"Molecular Weight": 480.56200000000024,
"QED": 0.28674396849470324
} | C23H36N4O7 | ['[3*]OC', '[4*]CC([4*])[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3'... |
CCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccncc1 | {
"ESOL (logS)": -9.424441600000002,
"LogP": 3.030920000000001,
"Molecular Weight": 389.51000000000005,
"QED": 0.5912383061978839
} | C16H19N7OS2 | ['[8*]CCCC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc(C)s1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[8*]CCCC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CCCNC(=O)c1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1 | {
"ESOL (logS)": -6.2595368,
"LogP": 1.8248199999999999,
"Molecular Weight": 338.37100000000004,
"QED": 0.7388370851874635
} | C17H18N6O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc... | {
"ESOL (logS)": -69.66452590000002,
"LogP": -3.0144299999999253,
"Molecular Weight": 2733.163999999994,
"QED": 0.010251042451019704
} | C133H178N34O28S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(... | [['[1*]C(=O)[C@@H]([4*])CCC(=O)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*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '... |
CC(=O)Nc1ccc(-c2cnc3ccc(-c4ccc5c(c4)OCO5)nn23)cc1 | {
"ESOL (logS)": -6.269532800000001,
"LogP": 3.7504000000000017,
"Molecular Weight": 372.3840000000001,
"QED": 0.5925820678781513
} | C21H16N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2ncc([14*])n2n1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
COCC1CN(c2ccncn2)Cc2cnn(CC3CCCC3)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.768414200000006,
"LogP": 3.8801000000000023,
"Molecular Weight": 555.4760000000005,
"QED": 0.5280569576143829
} | C22H27F6N5O5 | ['[3*]OC', '[4*]CC1CN([5*])Cc2cnn([9*])c21', '[14*]c1ccncn1', '[8*]C[8*]', '[15*]C1CCCC1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[3*]OC', '[4*]CC1CN([5*])Cc2cnn([9*])c21', ['3', '4']], ['[4*]CC1CN([5*])Cc2cnn([9*])c21', '[14*]c1ccncn1', ['5', '14']], ['[8*]C[8*]', '[4*]CC1CN([5*])Cc2cnn([9*])c21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
c1ccc(C2OOC3(CCCCCC3)OO2)cc1 | {
"ESOL (logS)": -4.164613800000001,
"LogP": 3.6457000000000024,
"Molecular Weight": 250.29399999999993,
"QED": 0.7128712706356484
} | C14H18O4 | ['[16*]c1ccccc1', '[13*]C1OOC2(CCCCCC2)OO1'] | [['[13*]C1OOC2(CCCCCC2)OO1', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc(C)cc1NC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21 | {
"ESOL (logS)": -8.369606800000001,
"LogP": 2.741720000000001,
"Molecular Weight": 455.5360000000003,
"QED": 0.6164314559484413
} | C23H25N3O5S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N1CCCC1', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['8', '9']]] |
[N-]=[N+]=Nc1nc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(-c3ccccc3)coc2n1 | {
"ESOL (logS)": -12.608882400000004,
"LogP": 7.3053000000000035,
"Molecular Weight": 577.5070000000002,
"QED": 0.11951086858401443
} | C30H17F2N7O4 | ['[14*]c1nc(N=[N+]=[N-])nc2occ([16*])c12', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc(N=[N+]=[N-])nc2occ([16*])c12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[9*]n1cccc([16*])c1=O', '[16*]c1ccc(... |
c1ccc2c(c1)Oc1ccccc1N2CCCN1CCCC1 | {
"ESOL (logS)": -7.2095366000000025,
"LogP": 4.416300000000003,
"Molecular Weight": 294.3980000000001,
"QED": 0.8300832244478511
} | C19H22N2O | ['[5*]N1c2ccccc2Oc2ccccc21', '[4*]CCC[4*]', '[5*]N1CCCC1'] | [['[4*]CCC[4*]', '[5*]N1c2ccccc2Oc2ccccc21', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
Cn1cc(C(=O)OCc2ccc(C#N)cc2)c(C(C)(C)C)n1 | {
"ESOL (logS)": -5.429776000000001,
"LogP": 2.9462800000000016,
"Molecular Weight": 297.35800000000006,
"QED": 0.816809462810332
} | C17H19N3O2 | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
Nc1nc(-c2cccc(-n3cccn3)c2)c2cn[nH]c2n1 | {
"ESOL (logS)": -3.6375181999999997,
"LogP": 1.7877999999999998,
"Molecular Weight": 277.291,
"QED": 0.5817034367209819
} | C14H11N7 | ['[14*]c1nc(N)nc2[nH]ncc12', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[14*]c1nc(N)nc2[nH]ncc12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCN(C(=O)CCc1nc(C)no1)c1ccccc1 | {
"ESOL (logS)": -6.3728594,
"LogP": 2.3637200000000007,
"Molecular Weight": 259.309,
"QED": 0.8266952740907576
} | C14H17N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
Cn1ccc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)n1 | {
"ESOL (logS)": -4.281878000000001,
"LogP": 1.2486,
"Molecular Weight": 327.30000000000007,
"QED": 0.771595593136387
} | C15H13N5O4 | ['[14*]c1ccn(C)n1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[14*]c1ccn(C)n1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CCCNC(=O)CNC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 | {
"ESOL (logS)": -7.605529000000001,
"LogP": 2.1897,
"Molecular Weight": 388.3900000000002,
"QED": 0.6978011950392333
} | C17H23F3N4O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCOCC1'] | [['[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']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c... |
Clc1cccc2c1[nH]c1c3c4ccccc4nc-3c[nH]c12 | {
"ESOL (logS)": -4.572822200000002,
"LogP": 4.955600000000002,
"Molecular Weight": 291.741,
"QED": 0.41617118211719095
} | C17H10ClN3 | ['Clc1cccc2c1[nH]c1c3c4ccccc4nc-3c[nH]c12'] | [] |
COc1ccc(CC2Oc3ccc(N)cc3NC2=O)cc1Cl | {
"ESOL (logS)": -5.450302,
"LogP": 2.873,
"Molecular Weight": 318.76,
"QED": 0.8534427658210412
} | C16H15ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[8*]C[8*]', '[13*]C1Oc2ccc(N)cc2NC1=O'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[8*]C[8*]', '[13*]C1Oc2ccc(N)cc2NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
COc1ccccc1CNc1ccc2cc[nH]c2n1 | {
"ESOL (logS)": -6.046159000000001,
"LogP": 3.183600000000001,
"Molecular Weight": 253.305,
"QED": 0.7504298628446849
} | C15H15N3O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)cc1 | {
"ESOL (logS)": -5.498816400000001,
"LogP": 2.8691200000000014,
"Molecular Weight": 316.33400000000006,
"QED": 0.548524087537428
} | C16H12O5S | ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[16*]c1ccc2ccc(=O)oc2c1'] | [['[3*]OS(=O)(=O)c1ccc(C)cc1', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']]] |
Cn1ccc(C(=O)NC2CCC23CCN(C(=O)c2ccoc2)CC3)c1 | {
"ESOL (logS)": -5.3794752,
"LogP": 2.4329,
"Molecular Weight": 341.41100000000006,
"QED": 0.9322489142197418
} | C19H23N3O3 | ['[16*]c1ccn(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC2(CCC2[15*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2(CCC2[15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC2(CCC2[15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
Cc1cccc(OCCSc2nnc(N)n2C2CC2)c1 | {
"ESOL (logS)": -7.303504000000001,
"LogP": 2.6747200000000007,
"Molecular Weight": 290.3920000000001,
"QED": 0.6542293489826648
} | C14H18N4OS | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1N', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1N', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1N', ['11', '14']]] |
Cc1csc(CNC(=O)c2cc[nH]n2)n1 | {
"ESOL (logS)": -3.7380031999999996,
"LogP": 1.1046200000000002,
"Molecular Weight": 222.27300000000002,
"QED": 0.8166832805851993
} | C9H10N4OS | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
O=C(c1cccc(O)c1)N1CCN(Cc2ccc(CO)o2)CC1 | {
"ESOL (logS)": -5.203778399999999,
"LogP": 1.4355,
"Molecular Weight": 316.357,
"QED": 0.8922746269429336
} | C17H20N2O4 | ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]CO', '[14*]c1ccc([14*])o1', ['8', '14']]] |
Fc1ccccc1-c1nc2ccc(N3CCCCC3)nc2o1 | {
"ESOL (logS)": -5.431560600000001,
"LogP": 4.019200000000003,
"Molecular Weight": 297.33299999999997,
"QED": 0.716216049035143
} | C17H16FN3O | ['[16*]c1ccccc1F', '[14*]c1ccc2nc([14*])oc2n1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1ccc2nc([14*])oc2n1', ['5', '14']], ['[14*]c1ccc2nc([14*])oc2n1', '[16*]c1ccccc1F', ['14', '16']]] |
COc1nc2ccccc2nc1C(=O)Nc1c(C)cccc1C | {
"ESOL (logS)": -5.8453388,
"LogP": 3.5075400000000014,
"Molecular Weight": 307.353,
"QED": 0.8039891227786949
} | C18H17N3O2 | ['[3*]OC', '[14*]c1nc2ccccc2nc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccccc2nc1[14*]', ['3', '14']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2nc1[14*]', ['6', '14']]] |
O=C(OC[C@@H]1CCOC1)[C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1 | {
"ESOL (logS)": -3.9958783999999996,
"LogP": 0.8507000000000007,
"Molecular Weight": 268.37699999999995,
"QED": 0.7721507317551293
} | C15H26NO3+ | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1CCOC1', '[13*][C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[13*][C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1', ['6', '13']], ['[4*]C[8*]', '[15*][C@@H]1CCOC1', ['8', '15']]] |
C[C@H]1C[NH+](C)CC[C@@H]1NCCOc1ccc(Cl)cn1 | {
"ESOL (logS)": -5.370523200000001,
"LogP": 0.6265000000000014,
"Molecular Weight": 284.811,
"QED": 0.7791619876266431
} | C14H23ClN3O+ | ['[15*][C@H]1CC[NH+](C)C[C@@H]1C', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ccc(Cl)cn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(Cl)cn1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[NH+](C)C[C@@H]1C', ['5', '15']]] |
CCCN(C)/N=N/c1ccccc1C(=O)O | {
"ESOL (logS)": -6.364751,
"LogP": 2.7253000000000007,
"Molecular Weight": 221.26,
"QED": 0.6137298600126758
} | C11H15N3O2 | ['[16*]c1ccccc1/N=N/N(C)CCC', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1/N=N/N(C)CCC', ['6', '16']]] |
COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCCCC3)n2)cc1 | {
"ESOL (logS)": -7.489472000000003,
"LogP": 4.515100000000003,
"Molecular Weight": 361.4450000000002,
"QED": 0.7405434627553584
} | C22H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc(O)cc1', '[5*]N1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCCC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(N(C)C)cc3nc2-1 | {
"ESOL (logS)": -4.570575400000001,
"LogP": 2.1456,
"Molecular Weight": 391.42700000000013,
"QED": 0.5272781669585727
} | C22H21N3O4 | ['[16*]c1ccc2cc3c(nc2c1)-c1cc2c(c(=O)n1C3)COC(=O)C2(O)CC', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1ccc2cc3c(nc2c1)-c1cc2c(c(=O)n1C3)COC(=O)C2(O)CC', ['5', '16']]] |
COc1ccc2c(c1)CCC(Nc1ccc(Cl)cc1)C2.Cl | {
"ESOL (logS)": -6.858430200000003,
"LogP": 4.739800000000004,
"Molecular Weight": 324.25100000000003,
"QED": 0.8803803400831958
} | C17H19Cl2NO | ['[3*]OC', '[15*]C1CCc2cc([16*])ccc2C1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', 'Cl'] | [['[3*]OC', '[15*]C1CCc2cc([16*])ccc2C1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCc2cc([16*])ccc2C1', ['5', '15']]] |
Cn1cc(C(=O)NCc2ccccn2)c(=O)c2ccccc21 | {
"ESOL (logS)": -4.7226262000000006,
"LogP": 1.8635000000000002,
"Molecular Weight": 293.326,
"QED": 0.8014497415977911
} | C17H15N3O2 | ['[16*]c1cn(C)c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc2c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCc1noc(CC)c1CC(=O)Nc1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -7.234616600000001,
"LogP": 3.4619000000000018,
"Molecular Weight": 297.358,
"QED": 0.7572734067472944
} | C17H19N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
Nn1ccc2nc3ccn(C4CCCC4)c(=O)c3cc2c1=O | {
"ESOL (logS)": -2.9256349999999998,
"LogP": 1.5402999999999998,
"Molecular Weight": 296.33,
"QED": 0.5452016284037297
} | C16H16N4O2 | ['[9*]n1ccc2nc3ccn(N)c(=O)c3cc2c1=O', '[15*]C1CCCC1'] | [['[9*]n1ccc2nc3ccn(N)c(=O)c3cc2c1=O', '[15*]C1CCCC1', ['9', '15']]] |
Nc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1 | {
"ESOL (logS)": -4.171205400000001,
"LogP": 3.1595000000000004,
"Molecular Weight": 343.3420000000001,
"QED": 0.314346624323956
} | C20H13N3O3 | ['[16*]c1ccc(N)cc1', '[16*]c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O'] | [['[16*]c1ccc(N)cc1', '[16*]c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O', ['16', '16']]] |
Oc1cc2c(c(Cl)c1O)CCNCC2c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -4.9520938,
"LogP": 4.047600000000002,
"Molecular Weight": 357.759,
"QED": 0.6749037326031256
} | C17H15ClF3NO2 | ['[16*]c1cccc(C2CNCCc3c2cc(O)c(O)c3Cl)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc(C2CNCCc3c2cc(O)c(O)c3Cl)c1', ['8', '16']]] |
CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O | {
"ESOL (logS)": -7.5914179,
"LogP": 1.0078699999999998,
"Molecular Weight": 429.4290000000002,
"QED": 0.2188251773323281
} | C21H23N3O7 | ['[1*]C(=O)C(C)C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', '[5*]N1C[C@@H](O)C[C@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C[8*]', '[5*]N1C[C@@H](O)C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', ['3', '16']], ['[6*]C(=O)O', '[5*]N1C[C@@H](O)C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C(=O)C(C)C[8*]', '[14*]c1ccc([14... |
O=C(c1ccc(-c2cccc(Cl)c2)cc1)N(CC1CC1)CC1CCCO1 | {
"ESOL (logS)": -9.615396400000005,
"LogP": 5.038200000000005,
"Molecular Weight": 369.8920000000003,
"QED": 0.7135713433887715
} | C22H24ClNO2 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(Cl)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc... |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | {
"ESOL (logS)": -17.078134600000002,
"LogP": -1.075959999999995,
"Molecular Weight": 704.837,
"QED": 0.03864015504781729
} | C34H48N12O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(C)=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*])C[8*]', '[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*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N... |
Cn1ccc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2c1=O | {
"ESOL (logS)": -5.025629000000001,
"LogP": 1.6700999999999997,
"Molecular Weight": 404.4300000000003,
"QED": 0.5583494539196078
} | C21H20N6O3 | ['[16*]c1cc2ccn(C)c(=O)c2cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2ccn(C)c(=O)c2cc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1cc2ccn(C)c(=O)c2cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']]] |
COc1cc(C2/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC | {
"ESOL (logS)": -12.326102400000003,
"LogP": 5.058200000000005,
"Molecular Weight": 521.5220000000004,
"QED": 0.21643265161377157
} | C28H27NO9 | ['[3*]OC', '[7*]=C1C(=O)c2cc([16*])c([16*])c([16*])c2C1c1cc([16*])c([16*])c([16*])c1', '[7*]=Cc1cccc([N+](=O)[O-])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=C1C(=O)c2cc([16*])c([16*])c([16*])c2C1c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C1C(=O)c2cc([16*])c([16*])c([16*])c2C1c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C1C(=O)c2cc([16*])c([16*])c([16*])c2C1c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]... |
C/C(=C/C(=O)N1CCO[C@@H]2CCCC[C@@H]21)c1ccc(F)cc1F | {
"ESOL (logS)": -5.409478400000002,
"LogP": 3.5381000000000027,
"Molecular Weight": 321.367,
"QED": 0.7799066876876393
} | C18H21F2NO2 | ['[7*]=C(C)c1ccc(F)cc1F', '[1*]C(=O)C=[7*]', '[5*]N1CCO[C@@H]2CCCC[C@@H]21'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCO[C@@H]2CCCC[C@@H]21', ['1', '5']], ['[7*]=C(C)c1ccc(F)cc1F', '[1*]C(=O)C=[7*]', ['7', '7']]] |
C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 | {
"ESOL (logS)": -8.824422600000002,
"LogP": 4.918900000000004,
"Molecular Weight": 514.4380000000001,
"QED": 0.39467633266444624
} | C24H21Cl2N5O2S | ['[15*]C1CN(C(/N=C(\\C)N)=N/S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[15*]C1CN(C(/N=C(\\C)N)=N/S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1', '[16*]c1ccccc1', ['15', '16']]] |
COc1cc(C(=O)N(C(C)C)C2CCC2)cc(OC)c1OC | {
"ESOL (logS)": -7.884583000000001,
"LogP": 3.1155000000000017,
"Molecular Weight": 307.39000000000004,
"QED": 0.8099726160234703
} | C17H25NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCC1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[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(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1',... |
O=C(O)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)O)c(O)c2)cc1O | {
"ESOL (logS)": -10.562536600000001,
"LogP": 2.2952,
"Molecular Weight": 430.41300000000024,
"QED": 0.3113903449600498
} | C21H22N2O8 | ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', '[8*]C[8*]', '[16*]c1ccc([16*])c(O)c1', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
Cn1cc(NC(=O)NCC(O)C2CC2)c(-c2ccncc2)n1 | {
"ESOL (logS)": -5.7463049999999996,
"LogP": 1.3744999999999996,
"Molecular Weight": 301.35,
"QED": 0.7775804188791962
} | C15H19N5O2 | ['[14*]c1nn(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[15*]C1CC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn(C)cc1[16*]', ['5', '16']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', ['14', '16']]] |
CCCC(C)(C)NC(=O)c1sc(-c2ncccn2)nc1C | {
"ESOL (logS)": -7.058120400000002,
"LogP": 3.2170200000000015,
"Molecular Weight": 304.41900000000004,
"QED": 0.9206431676647426
} | C15H20N4OS | ['[4*]C(C)(C)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1ncccn1', ['14', '14']]] |
CCCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1 | {
"ESOL (logS)": -6.4613028,
"LogP": 2.4675000000000002,
"Molecular Weight": 284.319,
"QED": 0.8830014147398301
} | C15H16N4O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
COCCOc1ccc(C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 | {
"ESOL (logS)": -8.071775200000001,
"LogP": 2.2021000000000006,
"Molecular Weight": 332.3310000000001,
"QED": 0.7606213498310489
} | C17H17FN2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[6*]C(N)=O'] | [['[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([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([1... |
C[C@@H](N)[C@H](O)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@@H](O)[C@@H](N)CO | {
"ESOL (logS)": -24.607854400000004,
"LogP": 5.136200000000006,
"Molecular Weight": 486.7820000000004,
"QED": 0.10767477271710395
} | C28H58N2O4 | ['C[C@@H](N)[C@H](O)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@@H](O)[C@@H](N)CO'] | [] |
N#Cc1ccc(NC(=O)NC2CCc3c(F)cccc32)cc1 | {
"ESOL (logS)": -5.0959848,
"LogP": 3.506380000000002,
"Molecular Weight": 295.317,
"QED": 0.8901275904694206
} | C17H14FN3O | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCc2c(F)cccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2c(F)cccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
Cc1ccccc1NC(=O)/C=C/c1ccc(Br)s1 | {
"ESOL (logS)": -6.676487000000002,
"LogP": 4.470920000000002,
"Molecular Weight": 322.227,
"QED": 0.8300593393486023
} | C14H12BrNOS | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Br)s1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Br)s1', ['7', '7']]] |
CCc1nc2[nH]c(-c3ccccc3C)cc(=O)n2n1 | {
"ESOL (logS)": -3.7985311999999998,
"LogP": 1.9554199999999995,
"Molecular Weight": 254.293,
"QED": 0.7599524212219043
} | C14H14N4O | ['[8*]CC', '[14*]c1nc2[nH]c([14*])cc(=O)n2n1', '[16*]c1ccccc1C'] | [['[8*]CC', '[14*]c1nc2[nH]c([14*])cc(=O)n2n1', ['8', '14']], ['[14*]c1nc2[nH]c([14*])cc(=O)n2n1', '[16*]c1ccccc1C', ['14', '16']]] |
O=C(CCn1ccc2ccc(F)cc21)Nc1nnc(C2CC2)s1 | {
"ESOL (logS)": -7.421408600000001,
"LogP": 3.538100000000002,
"Molecular Weight": 330.3880000000001,
"QED": 0.7782491799397971
} | C16H15FN4OS | ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccc(F)cc21', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccc(F)cc21', ['8', '9']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
COCCOc1ccc(C(=O)c2ccccc2OC)cc1 | {
"ESOL (logS)": -8.3906094,
"LogP": 2.9514000000000014,
"Molecular Weight": 286.327,
"QED": 0.579638853376513
} | C17H18O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCOc1ccc(OCC(=O)N2CCC(C)CC2)cc1 | {
"ESOL (logS)": -6.776894800000001,
"LogP": 2.722600000000001,
"Molecular Weight": 277.3639999999999,
"QED": 0.8303789119729487
} | C16H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
CC(C)(C)OC(=O)NCCC(O)c1ccccc1 | {
"ESOL (logS)": -5.688145200000001,
"LogP": 2.634800000000001,
"Molecular Weight": 251.326,
"QED": 0.8644920250349966
} | C14H21NO3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC([8*])O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1cc(C)cc(C)c1 | {
"ESOL (logS)": -9.615966200000003,
"LogP": 5.1377400000000035,
"Molecular Weight": 402.4500000000002,
"QED": 0.48349722893787356
} | C24H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc2ccccc2o1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1nc2ccccc2o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '1... |
COC(=O)OCCN1CCOC(c2ccc(Br)cc2)C1 | {
"ESOL (logS)": -6.2454730000000005,
"LogP": 2.6054000000000004,
"Molecular Weight": 344.20500000000004,
"QED": 0.786158585720411
} | C14H18BrNO4 | ['[3*]OC', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(Br)cc1', ['13', '16']]] |
CCN(CC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1 | {
"ESOL (logS)": -11.847651400000002,
"LogP": 3.523900000000001,
"Molecular Weight": 459.6120000000002,
"QED": 0.5506777539612221
} | C24H33N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C1c2cc([16*])c([16*])cc2C(=O)N(C)C1[13*]', '[3*]OC', '[3*]OC', '[14*]c1cccs1'] | [['[1*]C(=O)C1c2cc([16*])c([16*])cc2C(=O)N(C)C1[13*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C1c2cc([16*])c([16*])cc2C(=O)N(C)C1[13*]', ['3', '16']], ['[3*]OC', '[1*]C(=O)C1c2cc([16*])c([16*])cc2C(=O)N(C)C1[13*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']... |
c1cc(COCC2CC2)cc(Nc2ccc3nnnn3n2)c1 | {
"ESOL (logS)": -6.968655799999999,
"LogP": 2.1895,
"Molecular Weight": 296.334,
"QED": 0.7510531874817197
} | C15H16N6O | ['[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
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