smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCS(=O)(=O)c1cccc(NC(=O)c2cc3c(F)cccc3[nH]2)c1 | {
"ESOL (logS)": -6.729901600000001,
"LogP": 3.352900000000001,
"Molecular Weight": 346.38300000000004,
"QED": 0.7602104564780875
} | C17H15FN2O3S | ['[16*]c1cccc(S(=O)(=O)CC)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(=O)(=O)CC)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2[nH]1', ['6', '14']]] |
Cc1[nH]ncc1CCCNC(=O)NCc1cccc(Cl)c1 | {
"ESOL (logS)": -7.618359,
"LogP": 2.8035200000000007,
"Molecular Weight": 306.797,
"QED": 0.7182577721223704
} | C15H19ClN4O | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(C)(C)OCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1 | {
"ESOL (logS)": -14.232869599999999,
"LogP": 8.7885,
"Molecular Weight": 548.0830000000001,
"QED": 0.21022879778673167
} | C30H27ClFN3O2S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([... |
CCC(C(=O)Nc1cccc(N)c1)N(CC)c1ccccc1 | {
"ESOL (logS)": -8.0067044,
"LogP": 3.512400000000002,
"Molecular Weight": 297.402,
"QED": 0.8021478624348867
} | C18H23N3O | ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[16*]c1cccc(N)c1', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
NCc1cccc(N2CCCCC2=O)c1 | {
"ESOL (logS)": -3.4356785999999997,
"LogP": 1.6622000000000001,
"Molecular Weight": 204.27299999999994,
"QED": 0.796012019125834
} | C12H16N2O | ['[8*]CN', '[16*]c1cccc([16*])c1', '[10*]N1CCCCC1=O'] | [['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COc1nc(OC)nc(N2CCC(C(=O)NC3CC3)CC2)n1 | {
"ESOL (logS)": -5.1593888,
"LogP": 0.3837999999999995,
"Molecular Weight": 307.3540000000001,
"QED": 0.8409644723455815
} | C14H21N5O3 | ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', '[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']... |
Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 | {
"ESOL (logS)": -4.935965,
"LogP": 2.0435999999999996,
"Molecular Weight": 309.4350000000001,
"QED": 0.8678133434957032
} | C15H23N3O2S | ['[12*]S(=O)(=O)c1ccc([16*])c(N)c1', '[5*]N1CCCCC1', '[5*]N1CCCC1'] | [['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '12']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '16']]] |
Cc1ccc(NC(=O)CCc2cccnc2)c(OCC(=O)N(C)C)c1 | {
"ESOL (logS)": -8.3365898,
"LogP": 2.4283200000000003,
"Molecular Weight": 341.4110000000001,
"QED": 0.83947861332063
} | C19H23N3O3 | ['[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccnc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(N)=O)n1 | {
"ESOL (logS)": -5.0976354000000015,
"LogP": 1.1981399999999995,
"Molecular Weight": 323.35600000000017,
"QED": 0.7800259596130681
} | C17H17N5O2 | ['[9*]n1nc(C)cc1C', '[9*]n1c([14*])nc([14*])cc1=O', '[16*]c1ccccc1', '[8*]CC(N)=O'] | [['[8*]CC(N)=O', '[9*]n1c([14*])nc([14*])cc1=O', ['8', '9']], ['[9*]n1nc(C)cc1C', '[9*]n1c([14*])nc([14*])cc1=O', ['9', '14']], ['[9*]n1c([14*])nc([14*])cc1=O', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(Cn2cnc3sccc3c2=O)cc1 | {
"ESOL (logS)": -4.4185196000000015,
"LogP": 2.814720000000001,
"Molecular Weight": 256.33000000000004,
"QED": 0.7063739255012926
} | C14H12N2OS | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1cnc2sccc2c1=O'] | [['[8*]C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1 | {
"ESOL (logS)": -3.5916194,
"LogP": -0.03387999999999991,
"Molecular Weight": 314.34900000000005,
"QED": 0.7939256941427993
} | C15H18N6O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']]] |
COc1ccc2c(CN3CCCC(=O)C3)cc3cc4c(cc3c2c1)OCO4 | {
"ESOL (logS)": -6.437136600000001,
"LogP": 3.8952000000000027,
"Molecular Weight": 363.4130000000001,
"QED": 0.6608195862309517
} | C22H21NO4 | ['[3*]OC', '[16*]c1ccc2c([16*])cc3cc4c(cc3c2c1)OCO4', '[4*]C[8*]', '[5*]N1CCCC(=O)C1'] | [['[3*]OC', '[16*]c1ccc2c([16*])cc3cc4c(cc3c2c1)OCO4', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC(=O)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc3cc4c(cc3c2c1)OCO4', ['8', '16']]] |
COC(=O)N[C@@H](CC1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC5CCOCC5)NC(=O)OC)[nH]4)ccc32)[nH]1 | {
"ESOL (logS)": -19.8833726,
"LogP": 8.437400000000007,
"Molecular Weight": 994.1629999999993,
"QED": 0.08636742219733991
} | C55H63N9O9 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCOCC1', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc([16*])ccc21', '[14*]c1cnc([14*])[nH]1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCOCC1', '[5*]N[5*]', '[1*]C([1*])=... | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C... |
COc1ccc(NC(=O)c2cccc(C)c2)cc1N1CCCC1=O | {
"ESOL (logS)": -6.678269600000002,
"LogP": 3.3827200000000017,
"Molecular Weight": 324.38000000000017,
"QED": 0.9377148739132782
} | C19H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
COC(=O)CN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O | {
"ESOL (logS)": -5.169206000000003,
"LogP": 0.3331200000000003,
"Molecular Weight": 433.44200000000035,
"QED": 0.4993667257083877
} | C19H19N3O7S | ['[3*]OC', '[1*]C(=O)C[8*]', '[10*]N1C(=O)c2c(C)nc3ccc(S([12*])(=O)=O)cc3c2C1=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[5*]N1CCOCC1', '[10*]N1C(=O)c2c(C)nc3ccc(S([12*])(=O)=O)cc3c2C1=O', ['5', '12']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2c(C)nc3ccc(S([12*])(=O)=O)cc3c2C1=O', ['8', '10']]] |
CCc1nc(CN(C(C)=O)C2CCN(CCc3cnn(C)c3)C2)no1 | {
"ESOL (logS)": -7.355427,
"LogP": 1.0309999999999995,
"Molecular Weight": 346.43500000000006,
"QED": 0.7448924199771443
} | C17H26N6O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[5*]N1CCC([15*])C1', '[4*]CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]... |
Cl.Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O | {
"ESOL (logS)": -4.5757594,
"LogP": 0.95538,
"Molecular Weight": 393.8500000000001,
"QED": 0.8370994594124984
} | C18H21ClFN5O2 | ['Cl', '[9*]n1c([14*])cc(=O)n(C)c1=O', '[5*]N1CCC[C@@H](N)C1', '[8*]C[8*]', '[16*]c1cc(F)ccc1C#N'] | [['[5*]N1CCC[C@@H](N)C1', '[9*]n1c([14*])cc(=O)n(C)c1=O', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cc(=O)n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1C#N', ['8', '16']]] |
C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccc(I)cc1 | {
"ESOL (logS)": -6.377495800000001,
"LogP": 2.6923000000000012,
"Molecular Weight": 497.3140000000001,
"QED": 0.38724425134758356
} | C18H16IN3O4S | ['C/C(=N\\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccc(I)cc1'] | [] |
CC(=O)Nc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.6822458,
"LogP": 2.6792000000000007,
"Molecular Weight": 340.37899999999996,
"QED": 0.7919634355041943
} | C19H20N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '... |
COc1ccccc1CNC(=O)c1cc(C)c(C)s1 | {
"ESOL (logS)": -6.3245428000000015,
"LogP": 3.3035400000000017,
"Molecular Weight": 275.37299999999993,
"QED": 0.9293965511322734
} | C15H17NO2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)N1CCc2cc(C(=O)Nc3cc(C)on3)ccc21 | {
"ESOL (logS)": -4.1098002000000005,
"LogP": 2.1443199999999996,
"Molecular Weight": 285.303,
"QED": 0.9169102394237387
} | C15H15N3O3 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
C[C@H]1C[C@H](c2cc3cccc(F)c3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12 | {
"ESOL (logS)": -10.086706600000003,
"LogP": 5.529500000000005,
"Molecular Weight": 438.56800000000015,
"QED": 0.4161558313110193
} | C25H27FN2O2S | ['[5*]N1CC[C@@H]([15*])C[C@@H]1C', '[14*]c1cc2cccc(F)c2s1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2[nH]ccc12'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2[nH]ccc12', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CC[C@@H]([15*])C[C@@H]1C', ['4', '5']], ['[14*]c1cc2cccc(F)c2s1', '[5*]N1CC[C@@H]([15*])C[C@@H]1C', ['14', '15']]] |
CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)C=CC1=O | {
"ESOL (logS)": -2.9008664000000004,
"LogP": 2.788520000000001,
"Molecular Weight": 242.27399999999994,
"QED": 0.7024267297502712
} | C15H14O3 | ['CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)C=CC1=O'] | [] |
CCCC(=O)N(CCN1CCOCC1)c1nc2c(C)ccc(C)c2s1.Cl | {
"ESOL (logS)": -8.811577600000001,
"LogP": 3.8002400000000036,
"Molecular Weight": 397.97200000000004,
"QED": 0.7432485380356105
} | C19H28ClN3O2S | ['[1*]C(=O)CCC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[14*]c1nc2c(C)ccc(C)c2s1', 'Cl'] | [['[1*]C(=O)CCC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(C)ccc(C)c2s1', ['5', '14']]] |
Cn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.436408800000001,
"LogP": 2.8519000000000005,
"Molecular Weight": 381.8890000000001,
"QED": 0.7947216604172942
} | C16H20ClN5O2S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccc(Cl)cc1'] | [['[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*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc(Cl)... |
CC(C)Cn1ncc(C(=O)N=c2[nH]nc3ccccn23)c1C1CC1 | {
"ESOL (logS)": -5.759247600000001,
"LogP": 2.1334,
"Molecular Weight": 324.38800000000015,
"QED": 0.7981231917390317
} | C17H20N6O | ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', '[6*]C(=O)N=c1[nH]nc2ccccn12', '[15*]C1CC1'] | [['[6*]C(=O)N=c1[nH]nc2ccccn12', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(=O)c1c[nH]c(C(=O)NCC(=O)Nc2cccc3cccnc23)c1 | {
"ESOL (logS)": -6.5077962000000005,
"LogP": 2.1339999999999995,
"Molecular Weight": 336.35100000000006,
"QED": 0.6208864360386217
} | C18H16N4O3 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
Cc1nnc(CNC(=O)c2ccc3oc(Cc4ccccc4)nc3c2)o1 | {
"ESOL (logS)": -7.153057000000001,
"LogP": 3.040020000000002,
"Molecular Weight": 348.362,
"QED": 0.5956297356068337
} | C19H16N4O3 | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(-c2c[nH]c3ccc(C)cc23)nc(N)n1 | {
"ESOL (logS)": -4.0908122,
"LogP": 2.5241199999999995,
"Molecular Weight": 254.293,
"QED": 0.7363311588967603
} | C14H14N4O | ['[3*]OC', '[14*]c1cc([14*])nc(N)n1', '[16*]c1c[nH]c2ccc(C)cc12'] | [['[3*]OC', '[14*]c1cc([14*])nc(N)n1', ['3', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1c[nH]c2ccc(C)cc12', ['14', '16']]] |
CCCOC(=O)CO/N=C(\C)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.599607600000001,
"LogP": 3.033800000000002,
"Molecular Weight": 269.72799999999995,
"QED": 0.4530293058674997
} | C13H16ClNO3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O/N=C(\\C)c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O/N=C(\\C)c1ccc(Cl)cc1', '[1*]C(=O)C[4*]', ['3', '4']]] |
CC1(C)CC[C@@]2(C(=O)NCc3cn(CCCn4cc(CNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)nn4)nn3)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O | {
"ESOL (logS)": -20.37440559999999,
"LogP": 11.45909999999999,
"Molecular Weight": 1145.6729999999993,
"QED": 0.12440079220610695
} | C69H108N8O6 | ['[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]CCC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O', ['6', '15']], ['[1*]C([6*])=O'... |
COC(=O)c1ccn(CSc2nc(C)cc(C(F)(F)F)n2)n1 | {
"ESOL (logS)": -5.996437,
"LogP": 2.5367200000000008,
"Molecular Weight": 332.30699999999996,
"QED": 0.4867597761288623
} | C12H11F3N4O2S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[8*]CS[11*]', '[14*]c1cc(C)nc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CS[11*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[8*]CS[11*]', '[14*]c1cc(C)nc([14*])n1', ['11', '14']]] |
NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 | {
"ESOL (logS)": -8.783298,
"LogP": 3.856300000000001,
"Molecular Weight": 430.29500000000013,
"QED": 0.3509160021784409
} | C20H17Cl2N5O2 | ['[8*]CNN', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[8*]CNN', '[... |
CCCCCCCCCC(=O)C(O)c1cccc(O)c1 | {
"ESOL (logS)": -11.241332400000003,
"LogP": 4.135400000000004,
"Molecular Weight": 278.392,
"QED": 0.6324552212941458
} | C17H26O3 | ['[8*]C(O)C(=O)CCCCCCCCC', '[16*]c1cccc(O)c1'] | [['[8*]C(O)C(=O)CCCCCCCCC', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC(C)CC(C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 | {
"ESOL (logS)": -9.286731000000003,
"LogP": 0.4337000000000037,
"Molecular Weight": 392.50000000000017,
"QED": 0.3937768821879901
} | C20H32N4O4 | ['[4*]C(C)CC(C)C', '[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](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[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](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]'... |
CSc1nc2nc3c(c(O)n2n1)CN(Cc1ccccc1)CC3 | {
"ESOL (logS)": -4.8913236,
"LogP": 2.1101,
"Molecular Weight": 327.41300000000007,
"QED": 0.7433560116750443
} | C16H17N5OS | ['[11*]SC', '[5*]N1CCc2nc3nc([14*])nn3c(O)c2C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCc2nc3nc([14*])nn3c(O)c2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[5*]N1CCc2nc3nc([14*])nn3c(O)c2C1', ['11', '14']]] |
Cn1c(C2CC2)nnc1S(=O)(=O)CCOc1ccccc1 | {
"ESOL (logS)": -6.763201,
"LogP": 1.5452,
"Molecular Weight": 307.375,
"QED": 0.8091492743634467
} | C14H17N3O3S | ['[4*]CCS(=O)(=O)c1nnc([14*])n1C', '[15*]C1CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCS(=O)(=O)c1nnc([14*])n1C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCS(=O)(=O)c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
CC(C)CNC(=O)CN1CCN(c2ncccc2C(N)=O)CC1 | {
"ESOL (logS)": -5.845396800000001,
"LogP": 0.0747000000000016,
"Molecular Weight": 319.4090000000001,
"QED": 0.7743619392547084
} | C16H25N5O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
NS(=O)(=O)CCNC(=O)c1cnc(-c2ccccc2)s1 | {
"ESOL (logS)": -5.5304976,
"LogP": 0.8284000000000007,
"Molecular Weight": 311.38800000000003,
"QED": 0.8533431270652305
} | C12H13N3O3S2 | ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccc1O | {
"ESOL (logS)": -8.214575800000002,
"LogP": 3.494300000000003,
"Molecular Weight": 473.4140000000001,
"QED": 0.6963370883884951
} | C18H21BrN2O4S2 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccc(Br)s1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccc(Br)s1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1O', ['8', '16']]] |
COC(=O)C(C)N1Cc2cccc(Br)c2C(C)C1 | {
"ESOL (logS)": -4.903394400000002,
"LogP": 2.9297000000000013,
"Molecular Weight": 312.2070000000001,
"QED": 0.7865278734897633
} | C14H18BrNO2 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N1Cc2cccc(Br)c2C(C)C1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N1Cc2cccc(Br)c2C(C)C1', ['4', '5']]] |
Cn1cnnc1SCCn1ccnc1-c1ccc(-c2cc[nH]n2)o1 | {
"ESOL (logS)": -7.348699999999999,
"LogP": 2.4539999999999997,
"Molecular Weight": 341.40000000000003,
"QED": 0.5418222052816364
} | C15H15N7OS | ['[14*]c1nncn1C', '[11*]S[11*]', '[4*]CC[8*]', '[9*]n1ccnc1[14*]', '[14*]c1ccc([14*])o1', '[14*]c1cc[nH]n1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[9*]n1ccnc1[14*]', '[14*]c1ccc([14*])o1', ['14', '14']], ['[14*]c1ccc([14*])o1', '[14*]c1cc[nH]n1', ['14', '14']]] |
FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cc(C(F)(F)F)ccn3)n2)CC1 | {
"ESOL (logS)": -9.802306600000005,
"LogP": 5.932000000000004,
"Molecular Weight": 492.4430000000002,
"QED": 0.504122082400352
} | C21H23F7N6 | ['[15*]C1CCC(F)(F)CC1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[15*]C1CCC(F)(F)CC1', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC(F)(F)CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCC(F)(F)CC1', ['5', '15']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1nc([14*])nc([14*])n1', '[14*]c1cc([... |
COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1 | {
"ESOL (logS)": -2.712038000000001,
"LogP": -2.343799999999999,
"Molecular Weight": 362.36000000000007,
"QED": 0.2944604638722782
} | C13H18N2O8S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1[13*]', '[6*]C(=O)NO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1[13*]', ['6', '13']]] |
Cc1cc(S(=O)(=O)NC2CCCCC2O)c(C)s1 | {
"ESOL (logS)": -4.6848626,
"LogP": 1.94674,
"Molecular Weight": 289.42199999999997,
"QED": 0.8934967360187043
} | C12H19NO3S2 | ['[12*]S(=O)(=O)c1cc(C)sc1C', '[5*]N[5*]', '[15*]C1CCCCC1O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)sc1C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1O', ['5', '15']]] |
COc1ccc(C(C)N(C)C(=O)c2cc(C)n(C3CC3)c2C)cc1 | {
"ESOL (logS)": -8.063361200000003,
"LogP": 4.281640000000004,
"Molecular Weight": 326.4400000000001,
"QED": 0.821624688269288
} | C20H26N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
Cn1cc(CNC(=O)NCCOc2ccc3c(c2)CCC3)cn1 | {
"ESOL (logS)": -6.9590218,
"LogP": 1.7870000000000004,
"Molecular Weight": 314.3890000000001,
"QED": 0.7988264816320143
} | C17H22N4O2 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COC[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -2.6175937999999994,
"LogP": -0.7209000000000008,
"Molecular Weight": 280.284,
"QED": 0.679039806761875
} | C12H16N4O4 | ['[3*]OC', '[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1ccc2c(N)ncnc21'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc2c(N)ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Cc1csc(-c2ccccc2OCC2=NCCN2)n1 | {
"ESOL (logS)": -5.673220799999999,
"LogP": 2.49902,
"Molecular Weight": 273.36099999999993,
"QED": 0.9306968887611347
} | C14H15N3OS | ['[14*]c1nc(C)cs1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC1=NCCN1'] | [['[3*]O[3*]', '[4*]CC1=NCCN1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1nc(C)cs1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2ccc(F)cc2)OCO3)cc1 | {
"ESOL (logS)": -7.3693652000000025,
"LogP": 3.8559000000000037,
"Molecular Weight": 398.4110000000001,
"QED": 0.6245224152539846
} | C21H15FO5S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1cc2c(cc1[16*])OCO2', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[6*]C([6*])=O', '[16*]c1cc2c(cc1[16*])OCO2', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1cc2c(cc1[16*])OCO2', ['16', '16']]] |
O=C(N/N=C/COc1cccc(Cl)c1)c1ccncc1 | {
"ESOL (logS)": -6.599924400000001,
"LogP": 2.529600000000001,
"Molecular Weight": 289.722,
"QED": 0.6793970458155251
} | C14H12ClN3O2 | ['[4*]C/C=N/NC([6*])=O', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]C/C=N/NC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C/C=N/NC([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Clc1cc(-c2ccccc2)nc(Nc2nc3ccccc3[nH]2)n1 | {
"ESOL (logS)": -6.441627200000001,
"LogP": 4.416900000000003,
"Molecular Weight": 321.771,
"QED": 0.5481956677416691
} | C17H12ClN5 | ['[14*]c1cc(Cl)nc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[5*]N[5*]', '[14*]c1cc(Cl)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[14*]c1cc(Cl)nc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CC1CC1)C(=O)c1ccc(NC(=O)C2CC2)s1 | {
"ESOL (logS)": -7.6991858,
"LogP": 2.968700000000001,
"Molecular Weight": 292.40400000000005,
"QED": 0.8760281294873226
} | C15H20N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1'... |
COc1ccc(C(N)C(=O)NCCCO)cc1OC | {
"ESOL (logS)": -6.2829266,
"LogP": 0.2022000000000002,
"Molecular Weight": 268.313,
"QED": 0.614260569278976
} | C13H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CCCO', '[3*]OC'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccccc1C#CCNC(=O)c1ccco1 | {
"ESOL (logS)": -4.6826036,
"LogP": 2.0697,
"Molecular Weight": 255.27299999999997,
"QED": 0.8541161331706313
} | C15H13NO3 | ['[3*]OC', '[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC#Cc1ccccc1[16*]', ['3', '16']], ['[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1ccc(S(=O)(=O)CCCC(=O)Nc2cc(C)cc(C)c2)cc1 | {
"ESOL (logS)": -8.5546866,
"LogP": 3.8044600000000024,
"Molecular Weight": 345.46400000000006,
"QED": 0.8658517812696127
} | C19H23NO3S | ['[1*]C(=O)CCCS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)CCCS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
CC1CCC(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)CC1 | {
"ESOL (logS)": -6.127445800000002,
"LogP": 3.4356000000000018,
"Molecular Weight": 349.51900000000023,
"QED": 0.81979303202164
} | C20H35N3O2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCc1cccc(C)c1NC(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -6.464131400000002,
"LogP": 4.555920000000003,
"Molecular Weight": 279.339,
"QED": 0.7635167587028466
} | C18H17NO2 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)c(C)c1 | {
"ESOL (logS)": -7.5727432,
"LogP": 2.3741400000000006,
"Molecular Weight": 332.425,
"QED": 0.8816335457439518
} | C17H20N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N([5*])[5*]', '[4*]CCC(N)=O', '[16*]c1ccccc1'] | [['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(CC(=O)O)c4ccc(F)cc43)CC2)cc1 | {
"ESOL (logS)": -10.225149800000004,
"LogP": 4.220500000000003,
"Molecular Weight": 474.55400000000026,
"QED": 0.5539234823533296
} | C24H27FN2O5S | ['[4*]C(C)C', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])c2ccc(F)cc21', '[8*]CC(=O)O'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]CC(=O)O', '[9*]n1cc([16*])c2ccc(F)cc21', ['8', '16']], ['[9*]n1cc([16*])c2ccc(F)cc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
COC(=O)c1cc(OCCCCCCn2c3ccccc3c3c(O)cccc32)cc(C(=O)OC)c1 | {
"ESOL (logS)": -13.259355200000005,
"LogP": 5.712700000000006,
"Molecular Weight": 475.54100000000017,
"QED": 0.23342522760230414
} | C28H29NO6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CCCCCC[8*]', '[9*]n1c2ccccc2c2c(O)cccc21', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[4*]C... |
CSc1cccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -8.519816,
"LogP": 3.820500000000002,
"Molecular Weight": 348.855,
"QED": 0.7800856887067552
} | C17H17ClN2O2S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CNC(=O)[C@@H](NCc1ccc(OCc2ccccc2)cc1)C(C)C | {
"ESOL (logS)": -9.423182,
"LogP": 3.1258000000000017,
"Molecular Weight": 326.44000000000005,
"QED": 0.7834751947593812
} | C20H26N2O2 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc... |
Nc1c(Cl)cc(C(O)CNCCCCCOCCc2ccc3occc3c2)cc1Cl | {
"ESOL (logS)": -14.376514800000002,
"LogP": 5.374400000000005,
"Molecular Weight": 451.3940000000001,
"QED": 0.25473378682700726
} | C23H28Cl2N2O3 | ['[16*]c1cc(Cl)c(N)c(Cl)c1', '[4*]CC([8*])O', '[5*]N[5*]', '[4*]CCCCC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc2occc2c1'] | [['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cc(Cl)c(N)c(Cl)c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc2occc2c1', ['8', '16']]] |
COc1ccc(-c2cn3c(N)csc3n2)c(OC)c1C | {
"ESOL (logS)": -5.263522600000001,
"LogP": 2.970620000000001,
"Molecular Weight": 289.36000000000007,
"QED": 0.8049177415499453
} | C14H15N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', '[14*]c1cn2c(N)csc2n1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[14*]c1cn2c(N)csc2n1', '[16*]c1ccc([16*])c(C)c1[16*]', ['14', '16']]] |
Cc1ccc(NC(=O)CCn2c(=O)[nH]c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 | {
"ESOL (logS)": -8.019118400000002,
"LogP": 2.45132,
"Molecular Weight": 428.5140000000003,
"QED": 0.6292043976427574
} | C21H24N4O4S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[9*]n1c(=O)[nH]c2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c2cc(S([12*])(=O)=O)ccc21', ['8', '9']]] |
O=C(NCc1ccccc1)C1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -5.5734408,
"LogP": 2.0093999999999994,
"Molecular Weight": 296.3740000000001,
"QED": 0.937417362585599
} | C17H20N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(=O)oc2cc(N=C=[Se])ccc12 | {
"ESOL (logS)": -3.157914,
"LogP": 1.8067199999999999,
"Molecular Weight": 264.142,
"QED": 0.4475725284452915
} | C11H7NO2Se | ['Cc1cc(=O)oc2cc(N=C=[Se])ccc12'] | [] |
O=C(c1cccs1)C1NCCc2c(O)cccc21 | {
"ESOL (logS)": -4.121588000000001,
"LogP": 2.5234000000000005,
"Molecular Weight": 259.33,
"QED": 0.814759801248888
} | C14H13NO2S | ['[6*]C(=O)C1NCCc2c(O)cccc21', '[14*]c1cccs1'] | [['[6*]C(=O)C1NCCc2c(O)cccc21', '[14*]c1cccs1', ['6', '14']]] |
Br.O=C(O)[C@@H]1CCCC[C@@H]1NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12 | {
"ESOL (logS)": -6.920037800000001,
"LogP": 2.2601000000000004,
"Molecular Weight": 443.25400000000013,
"QED": 0.4016277864357749
} | C16H19BrN4O6 | ['Br', '[6*]C(=O)O', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([N+](=O)[O-])cc2nc(O)c(O)nc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[6*]C(=O)O', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc([N+](=O)[O-])cc2nc(O)c(O)nc12', ['8', '16']]] |
CCOC(=O)COc1ccc2ccn(CCCOc3cc(C)c(Cl)c(C)c3)c2c1 | {
"ESOL (logS)": -12.101885600000003,
"LogP": 5.322540000000005,
"Molecular Weight": 415.9170000000001,
"QED": 0.3501709120962782
} | C23H26ClNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[9*]n1ccc2ccc([16*])cc21', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc2ccc([16*])cc21', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1ccc2ccc([16*])cc... |
CCOc1ccc(N/C=C2/C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 | {
"ESOL (logS)": -10.343923600000002,
"LogP": 2.719400000000001,
"Molecular Weight": 439.4680000000002,
"QED": 0.457067808407269
} | C23H25N3O6 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N/C=C1/C(=O)NC(=O)N([10*])C1=O', '[8*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N/C=C1/C(=O)NC(=O)N([10*])C1=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC[8*]', '[5*]N/C=C1/C(=O)NC(=O)N([... |
CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2 | {
"ESOL (logS)": -4.062229,
"LogP": 1.4475799999999999,
"Molecular Weight": 348.4280000000001,
"QED": 0.8751289617708611
} | C16H20N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC2(CC1)CN([5*])C2', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])C2', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC2(CC1)CN([5*])C2', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
CCc1ccc(-n2nc(CO)c(C(=O)NCCC(C)C)n2)cc1 | {
"ESOL (logS)": -7.841388,
"LogP": 2.0979,
"Molecular Weight": 316.40500000000003,
"QED": 0.819551242771111
} | C17H24N4O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])c([14*])n1', '[8*]CO', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([14*])n1', ['6', '14']], ['[8*]CO', '[9*]n1nc([14*])c([14*])n1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc([14*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOC(=O)c1cccc2nc(C(C)(C)C)n(N)c12 | {
"ESOL (logS)": -3.9455240000000003,
"LogP": 2.2243,
"Molecular Weight": 261.325,
"QED": 0.664437595501657
} | C14H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2cccc([16*])c2n1N', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2cccc([16*])c2n1N', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nc2cccc([16*])c2n1N', ['8', '14']]] |
CN(C)CCN1C2(CCN(Cc3nccs3)C2)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -6.718236000000001,
"LogP": 1.8102,
"Molecular Weight": 392.5500000000001,
"QED": 0.7767995570516303
} | C18H24N4O2S2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC2(C1)c1ccccc1S(=O)(=O)N2[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
COc1cc(CNc2ccccc2)cc(OC)c1O | {
"ESOL (logS)": -6.655236000000001,
"LogP": 3.021500000000002,
"Molecular Weight": 259.305,
"QED": 0.8662454559323546
} | C15H17NO3 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']]] |
S=C(N/N=C/c1cccc2ccccc12)Nc1cccc2ccccc12 | {
"ESOL (logS)": -7.347394200000003,
"LogP": 5.313500000000003,
"Molecular Weight": 355.46600000000007,
"QED": 0.29683776018730607
} | C22H17N3S | ['[5*]NC(=S)N/N=C/c1cccc2ccccc12', '[16*]c1cccc2ccccc12'] | [['[5*]NC(=S)N/N=C/c1cccc2ccccc12', '[16*]c1cccc2ccccc12', ['5', '16']]] |
COc1ccccc1C1CCN(C(=O)CN2C(=O)OC(C)(C)C2=O)CC1 | {
"ESOL (logS)": -6.06446,
"LogP": 2.1586,
"Molecular Weight": 360.41000000000014,
"QED": 0.8223705090814917
} | C19H24N2O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[10*]N1C(=O)OC(C)(C)C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)OC(C)(C)C1=O', ['8', '10']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
C[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1cc(O)no1)C(=O)O | {
"ESOL (logS)": -9.852385000000002,
"LogP": 3.313100000000001,
"Molecular Weight": 429.8600000000002,
"QED": 0.4325540859526627
} | C21H20ClN3O5 | ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[14*]c1cc(O)no1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(O)no1', ['5', '14']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc(C... |
CCOC(=O)c1sc(-c2ccccc2)nc1OC | {
"ESOL (logS)": -5.989673600000001,
"LogP": 2.995400000000001,
"Molecular Weight": 263.31800000000004,
"QED": 0.7955663443207454
} | C13H13NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1nc([14*])c([14*])s1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cc(N)c(Cl)cc1-c1n[nH]c(CCN2CCOCC2)n1 | {
"ESOL (logS)": -6.108506200000001,
"LogP": 1.5906,
"Molecular Weight": 337.8110000000002,
"QED": 0.8053378747728142
} | C15H20ClN5O2 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[14*]c1n[nH]c([14*])n1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cc(N)c(Cl)cc1[16*]', ['14', '16']]] |
O=S(=O)(Nc1cccnc1)c1cc(F)ccc1F | {
"ESOL (logS)": -4.832789999999999,
"LogP": 2.1605999999999996,
"Molecular Weight": 270.26,
"QED": 0.9293651035536852
} | C11H8F2N2O2S | ['[12*]S(=O)(=O)c1cc(F)ccc1F', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(-c2c3ccccc3c(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)c3ccccc23)cc1 | {
"ESOL (logS)": -14.082658799999994,
"LogP": 11.234599999999984,
"Molecular Weight": 720.7840000000002,
"QED": 0.1339793166933513
} | C50H28N2O4 | ['[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[16*]c1ccc([16*])cc1', '[16*]c1c2ccccc2c([16*])c2ccccc12', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O'] | [['[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c2ccccc2c([16*])c2ccccc12', ['16', '16']], ['[16*]c1c2ccccc2c([16*])c2ccccc12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
S=c1n(-c2ccccc2)c(=S)n2n1CCCC2 | {
"ESOL (logS)": -3.982864600000001,
"LogP": 3.3330800000000016,
"Molecular Weight": 263.39099999999996,
"QED": 0.7329833712100663
} | C12H13N3S2 | ['[9*]n1c(=S)n2n(c1=S)CCCC2', '[16*]c1ccccc1'] | [['[9*]n1c(=S)n2n(c1=S)CCCC2', '[16*]c1ccccc1', ['9', '16']]] |
O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1Cl)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.086953400000006,
"LogP": 4.913700000000004,
"Molecular Weight": 705.0520000000005,
"QED": 0.2657216273768955
} | C31H31ClF6N4O6 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[16*]c1ccc2ccccc2c1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1n[nH]c(=O)c2c(NC(=O)C[NH+](Cc3ccc(F)cc3)C3CC3)oc(C)c12 | {
"ESOL (logS)": -7.126163,
"LogP": 1.4580399999999998,
"Molecular Weight": 385.41900000000015,
"QED": 0.5990178916367546
} | C20H22FN4O3+ | ['[14*]c1oc(C)c2c(C)n[nH]c(=O)c12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1oc(C)c2c(C)n[nH]c(=O)c12', ['5', '14']], ['[5*][NH+]([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
N#CCCCCS(=O)(=O)N1CCc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -6.996217800000001,
"LogP": 2.7217800000000008,
"Molecular Weight": 312.82200000000006,
"QED": 0.7853670546235131
} | C14H17ClN2O2S | ['[12*]S(=O)(=O)CCCCC#N', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[5*]N1CCc2ccc(Cl)cc2C1', '[12*]S(=O)(=O)CCCCC#N', ['5', '12']]] |
Cc1cc(NC(=O)c2cnccn2)n(-c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -5.4213822,
"LogP": 2.8764200000000013,
"Molecular Weight": 313.748,
"QED": 0.8066626425027265
} | C15H12ClN5O | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CC(=O)C1C(=O)c2ccccc2N(c2ccccc2)C1=O | {
"ESOL (logS)": -4.587893000000001,
"LogP": 2.7528000000000006,
"Molecular Weight": 279.2950000000001,
"QED": 0.7941997810618775
} | C17H13NO3 | ['[6*]C(C)=O', '[15*]C1C(=O)c2ccccc2N(c2ccccc2)C1=O'] | [['[6*]C(C)=O', '[15*]C1C(=O)c2ccccc2N(c2ccccc2)C1=O', ['6', '15']]] |
C[C@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1 | {
"ESOL (logS)": -11.164875800000004,
"LogP": 5.931100000000007,
"Molecular Weight": 473.59400000000016,
"QED": 0.3256237213351816
} | C28H27NO4S | ['[5*]N1CC[C@H](C)C1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[14*]c1sc2cc(O)ccc2c1[16*]', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CC[C@H](C)C1', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[14*]c1sc2cc(O)ccc2c1[16*]', ['6', '16']], ['[14*]c1sc2cc(O)ccc2c1[16*]', '[16*]c1ccc(O)cc1', ['14', ... |
C[C@H](CCNC(=O)C=C1CCSCC1)[S@](C)=O | {
"ESOL (logS)": -6.0629748,
"LogP": 1.7131000000000003,
"Molecular Weight": 275.43899999999996,
"QED": 0.7770952733907904
} | C12H21NO2S2 | ['[4*]CC[C@@H](C)[S@](C)=O', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=C1CCSCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@@H](C)[S@](C)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=C1CCSCC1', ['7', '7']]] |
N[C@H](C1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.241687600000001,
"LogP": 1.3695,
"Molecular Weight": 339.8230000000001,
"QED": 0.6217016748310437
} | C16H22ClN3O3 | ['[6*]C(=O)NNC(=O)[C@@H](O)[C@@H]([8*])N', '[15*]C1CCCCC1', '[16*]c1cccc(Cl)c1'] | [['[6*]C(=O)NNC(=O)[C@@H](O)[C@@H]([8*])N', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[6*]C(=O)NNC(=O)[C@@H](O)[C@@H]([8*])N', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1c(C(=O)NCC2CCN(C(=O)c3ccccn3)CC2)cccc1[N+](=O)[O-] | {
"ESOL (logS)": -7.1406686000000015,
"LogP": 2.580420000000001,
"Molecular Weight": 382.4200000000002,
"QED": 0.631946377854349
} | C20H22N4O4 | ['[16*]c1cccc([N+](=O)[O-])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1C', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)C(C)[C@@H](O)C(C)[C@H](OC(C)=O)[C@@H]1C | {
"ESOL (logS)": -9.337672400000004,
"LogP": 4.501520000000004,
"Molecular Weight": 809.9540000000004,
"QED": 0.14295229593114978
} | C43H59N3O12 | ['[3*]OC', '[15*][C@H]1/C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c([16*])c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C/[C@H](C)[C@H](O)C(C)[C@@H](O)C(C)[C@H]([15*])[C@@H]1C', '[4*]C[8*]', '[5*]N1CCN(C)CC1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*][C@H]1/C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c([16*])c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C/[C@H](C)[C@H](O)C(C)[C@@H](O)C(C)[C@H]([15*])[C@@H]1C', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1/C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c([16*])c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C/[C@H](C)[... |
NC(=O)C1CCC(Nc2ccc(Cl)cn2)CC1 | {
"ESOL (logS)": -4.683474599999999,
"LogP": 2.191,
"Molecular Weight": 253.733,
"QED": 0.8677508151966492
} | C12H16ClN3O | ['[6*]C(N)=O', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[6*]C(N)=O', '[15*]C1CCC([15*])CC1', ['6', '15']]] |
O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccc(S(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.4735970000000025,
"LogP": 3.8582000000000036,
"Molecular Weight": 489.50500000000017,
"QED": 0.22221794541371453
} | C26H19NO7S | ['[9*]n1c(=O)c2cc(O)c(O)cc2c2cc(O)c(O)cc21', '[8*]C[8*]', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1'] | [['[8*]C[8*]', '[9*]n1c(=O)c2cc(O)c(O)cc2c2cc(O)c(O)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1', ['8', '16']]] |
CCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C | {
"ESOL (logS)": -6.939622600000002,
"LogP": 2.8058200000000015,
"Molecular Weight": 348.3800000000001,
"QED": 0.6593891577546972
} | C16H16N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6... |
CC(C)n1cnnc1S(=O)(=O)C(C)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.108562000000001,
"LogP": 2.6721000000000013,
"Molecular Weight": 315.345,
"QED": 0.8698691865006877
} | C13H15F2N3O2S | ['[8*]C(C)C', '[8*]C(C)S(=O)(=O)c1nncn1[9*]', '[16*]c1ccc(F)c(F)c1'] | [['[8*]C(C)C', '[8*]C(C)S(=O)(=O)c1nncn1[9*]', ['8', '9']], ['[8*]C(C)S(=O)(=O)c1nncn1[9*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COCCCN1C(=O)CCC2CN(C(=O)Cc3cccnc3)CCC21 | {
"ESOL (logS)": -7.1028096,
"LogP": 1.5000999999999998,
"Molecular Weight": 345.44300000000004,
"QED": 0.7332231647794997
} | C19H27N3O3 | ['[3*]OC', '[4*]CCC[8*]', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', '[1*]C(=O)C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC[8*]', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
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