smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C | {
"ESOL (logS)": -10.915286400000001,
"LogP": 2.8629000000000007,
"Molecular Weight": 527.6870000000001,
"QED": 0.39829664228835154
} | C28H37N3O5S | ['[8*]CCC', '[16*]c1cccc(O)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CSC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CSC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CSC[C@H]1[13*]', ['6... |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C(\C)N(C)C)cccc3nc2-1 | {
"ESOL (logS)": -5.168769000000002,
"LogP": 2.6911000000000014,
"Molecular Weight": 432.4800000000002,
"QED": 0.2972046753660019
} | C24H24N4O4 | ['CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C(\\C)N(C)C)cccc3nc2-1'] | [] |
C=CCN1CCN(C(=O)C(CC)Oc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -7.864971200000001,
"LogP": 2.8276000000000012,
"Molecular Weight": 322.8360000000001,
"QED": 0.755020408199265
} | C17H23ClN2O2 | ['[4*]CC=C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC=C', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
COc1cccc(NS(=O)(=O)c2cc(C)sc2C)c1 | {
"ESOL (logS)": -6.313720400000001,
"LogP": 3.1743400000000017,
"Molecular Weight": 297.401,
"QED": 0.942716312661701
} | C13H15NO3S2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)sc1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)sc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cn1c(N)nnc1SCc1noc(-c2ccoc2)n1 | {
"ESOL (logS)": -4.7049794,
"LogP": 1.3326,
"Molecular Weight": 278.29699999999997,
"QED": 0.7117681358155356
} | C10H10N6O2S | ['[14*]c1nnc(N)n1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccoc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(N)n1C', ['11', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
COCCNC(=O)c1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21 | {
"ESOL (logS)": -8.857512200000002,
"LogP": 5.042500000000004,
"Molecular Weight": 398.50600000000014,
"QED": 0.4674591767137756
} | C26H26N2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1Nc2c([16*])cccc2[C@H]2C=CC[C@@H]21', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1Nc2c([16*])cccc2[C@H]2C=CC[C@@H]21', ['6', '16']], ['[13*][C@H]1Nc2c([16*])cccc2[C@H]2C=CC[C@@H]21', '[16*]c1cccc2ccccc12', ['13', '16']]] |
Cc1ccc(NCc2cc(N3CCN(C)CC3)ccc2C#N)cc1 | {
"ESOL (logS)": -6.492006000000001,
"LogP": 3.2306000000000017,
"Molecular Weight": 320.44,
"QED": 0.9390165370947221
} | C20H24N4 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)c([16*])c1', '[5*]N1CCN(C)CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc(C#N)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']]] |
Cc1nnc(NC(=O)c2cc(O)c(OCc3ccccc3)cn2)s1 | {
"ESOL (logS)": -6.8191606,
"LogP": 2.7784200000000006,
"Molecular Weight": 342.38,
"QED": 0.7398436905686606
} | C16H14N4O3S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(O)c([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(O)c([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(O)c([16*])cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1 | {
"ESOL (logS)": -10.672136200000002,
"LogP": 4.034920000000002,
"Molecular Weight": 833.8930000000003,
"QED": 0.08681991770875064
} | C35H31NO15S4 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2', ['5', '16']]] |
CCOc1cc(C(=O)NCCCNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc(OCC)c1OCC | {
"ESOL (logS)": -18.805379200000004,
"LogP": 4.628700000000004,
"Molecular Weight": 546.6610000000003,
"QED": 0.2603584410514557
} | C29H42N2O8 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3... |
Cc1cccc(OC(=O)C(C)Oc2ccc(C#N)cc2)c1 | {
"ESOL (logS)": -6.321076200000001,
"LogP": 3.239600000000002,
"Molecular Weight": 281.311,
"QED": 0.6373418114678162
} | C17H15NO3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']]] |
Cc1ccc(C(NC(=O)CN2CCCC3(C2)OCCO3)C2CC2)cc1 | {
"ESOL (logS)": -6.858389600000001,
"LogP": 2.4012200000000004,
"Molecular Weight": 344.4550000000001,
"QED": 0.8911288600053703
} | C20H28N2O3 | ['[16*]c1ccc(C)cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC2(C1)OCCO2', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC2(C1)OCCO2', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1ccccc1CNC(=O)c1ccc2c(c1)nc1n2CCCC1 | {
"ESOL (logS)": -6.051272200000001,
"LogP": 3.6110200000000026,
"Molecular Weight": 319.4080000000002,
"QED": 0.8014202766535231
} | C20H21N3O | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc1n2CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc1n2CCCC1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CN(C)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 | {
"ESOL (logS)": -6.220831200000001,
"LogP": 2.6919000000000004,
"Molecular Weight": 331.44100000000014,
"QED": 0.638377432609701
} | C17H21N3O2S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
N#CC1(C(=O)NCCc2nc3ccc(F)cc3[nH]2)CCCCC1 | {
"ESOL (logS)": -6.2049682000000015,
"LogP": 2.834780000000001,
"Molecular Weight": 314.3640000000002,
"QED": 0.9101585928812798
} | C17H19FN4O | ['[15*]C1(C#N)CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccc(F)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCCC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1nc2ccc(F)cc2[nH]1', ['8', '14']]] |
COc1ccc(-c2nc(CS(=O)(=O)c3nccn3C)no2)cc1 | {
"ESOL (logS)": -6.0001514,
"LogP": 1.4526,
"Molecular Weight": 334.357,
"QED": 0.6958764070261608
} | C14H14N4O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[8*]CS(=O)(=O)c1nccn1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CS(=O)(=O)c1nccn1C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)COC(=O)Nc1cccc(C#CCCO)n1 | {
"ESOL (logS)": -5.3029158,
"LogP": 2.02,
"Molecular Weight": 262.30899999999997,
"QED": 0.8142796335852078
} | C14H18N2O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cccc(C#CCCO)n1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1cccc(C#CCCO)n1', ['5', '14']]] |
Cc1sc2ncnc(SCC(=O)NC3CC3)c2c1C | {
"ESOL (logS)": -5.9108546,
"LogP": 2.678840000000001,
"Molecular Weight": 293.41700000000003,
"QED": 0.6953689147477562
} | C13H15N3OS2 | ['[14*]c1ncnc2sc(C)c(C)c12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1ncnc2sc(C)c(C)c12', ['11', '14']]] |
CCC(CC)C(=O)O[C@@H]1[C@@H](CNS(=O)(=O)NC(=O)c2ccccc2O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1F.CCN(CC)CC | {
"ESOL (logS)": -13.9273804,
"LogP": 2.310100000000002,
"Molecular Weight": 666.7769999999999,
"QED": 0.19416686017199095
} | C29H43FN8O7S | ['[1*]C(=O)C(CC)CC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1F', '[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1O', '[9*]n1cnc2c(N)ncnc21', '[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C(CC)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NS(=O)(=O)N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1F', ['3', '15']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*... |
Cc1cn2c(CC(=O)N(C)CCO)csc2n1 | {
"ESOL (logS)": -4.414002,
"LogP": 0.6974199999999999,
"Molecular Weight": 253.327,
"QED": 0.872217486958322
} | C11H15N3O2S | ['[14*]c1csc2nc(C)cn12', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc2nc(C)cn12', ['8', '14']]] |
Cc1ccc(NC(=O)COC(=O)c2ccc[nH]c2=O)cc1F | {
"ESOL (logS)": -5.309807,
"LogP": 1.6179199999999998,
"Molecular Weight": 304.27700000000004,
"QED": 0.8401027505610947
} | C15H13FN2O4 | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']]] |
CCS(=O)(=O)NC(C#N)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -6.3852766,
"LogP": 2.31398,
"Molecular Weight": 266.366,
"QED": 0.888709160352516
} | C13H18N2O2S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21 | {
"ESOL (logS)": -8.054691800000002,
"LogP": 3.9201000000000032,
"Molecular Weight": 372.42400000000004,
"QED": 0.5335152614247245
} | C23H20N2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)oc2ccc([16*])cc21', '[16*]c1ccccc1', ['16', '16']]] |
COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 | {
"ESOL (logS)": -4.129476400000001,
"LogP": 1.9253000000000002,
"Molecular Weight": 321.37700000000007,
"QED": 0.775111753160896
} | C16H23N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cc1cc(F)ccc1NCc1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -6.316356000000001,
"LogP": 3.326920000000001,
"Molecular Weight": 282.322,
"QED": 0.7978681547004688
} | C16H15FN4 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 | {
"ESOL (logS)": -4.7160532,
"LogP": 2.1022999999999996,
"Molecular Weight": 289.29100000000005,
"QED": 0.9307879968909542
} | C14H15N3O4 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
c1ccc(/N=C(\N2CCCCC2)N(CCN2CCCCC2)c2ccccc2)cc1 | {
"ESOL (logS)": -9.075640000000003,
"LogP": 5.152500000000005,
"Molecular Weight": 390.5750000000001,
"QED": 0.5204341892652747
} | C25H34N4 | ['[5*]N([5*])/C(=N/c1ccccc1)N1CCCCC1', '[4*]CC[4*]', '[5*]N1CCCCC1', '[16*]c1ccccc1'] | [['[4*]CC[4*]', '[5*]N([5*])/C(=N/c1ccccc1)N1CCCCC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N([5*])/C(=N/c1ccccc1)N1CCCCC1', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nc2ccc(C(=O)Nc3ccncc3C)cc2s1 | {
"ESOL (logS)": -4.989884400000001,
"LogP": 3.5604400000000016,
"Molecular Weight": 283.356,
"QED": 0.7820330080062514
} | C15H13N3OS | ['[16*]c1ccc2nc(C)sc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)sc2c1', ['6', '16']]] |
Cc1ccc(OCc2cc(=O)n(C)c(=O)n2C)c(C)c1 | {
"ESOL (logS)": -4.2370832,
"LogP": 1.27984,
"Molecular Weight": 274.32,
"QED": 0.846928739433681
} | C15H18N2O3 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']]] |
O=C(NCCCSc1ccc(F)cc1)NC[C@H]1CCC[C@@H]1O | {
"ESOL (logS)": -8.391812400000003,
"LogP": 2.768100000000002,
"Molecular Weight": 326.4370000000001,
"QED": 0.5332501035336945
} | C16H23FN2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CCC[C@@H]1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*][C@H]1CCC[C@@H]1O', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
CCCN(CC(=O)NC)C(=O)c1ccc(-c2ccsc2)nc1C | {
"ESOL (logS)": -7.7164678,
"LogP": 2.7167200000000005,
"Molecular Weight": 331.44100000000003,
"QED": 0.8851056833874221
} | C17H21N3O2S | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]NC', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccsc1', ['14', '16']]] |
CCCn1c(=O)c2nc(-c3cc(NC(=O)CCCN)nn3C)[nH]c2n(CCC)c1=O | {
"ESOL (logS)": -8.784259200000001,
"LogP": 0.7842000000000002,
"Molecular Weight": 416.48600000000016,
"QED": 0.46989910316709244
} | C19H28N8O3 | ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C(=O)CCCN', '[8*]CCC'] | [['[1*]C(=O)CCCN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[14*]c1cc([14*])n(C)n1', ['14', '14']]] |
CNC(=O)CCC(=O)c1ccc(OC)c(C(C)(C)C)c1 | {
"ESOL (logS)": -6.697664800000001,
"LogP": 2.701600000000001,
"Molecular Weight": 277.364,
"QED": 0.8418798872440367
} | C16H23NO3 | ['[5*]NC', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]C(C)(C)C'] | [['[1*]C(=O)CCC([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(-c4nnn[nH]4)c3)nc2n1 | {
"ESOL (logS)": -6.672048200000001,
"LogP": 2.4612,
"Molecular Weight": 491.5310000000001,
"QED": 0.45602169601527426
} | C24H26FN9O2 | ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOC[C@@H]1C', '[16*]c1ccc(F)c([16*])c1', '[14*]c1nnn[nH]1'] | [['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[14*]c1ccc2c([14*])nc([14*])nc2n1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']], ['[14*]c1nnn[nH]1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)c(C)c1 | {
"ESOL (logS)": -8.644093400000003,
"LogP": 4.390740000000003,
"Molecular Weight": 440.9560000000002,
"QED": 0.6379575066135849
} | C22H21ClN4O2S | ['[16*]c1ccc(C)cc1C', '[10*]N1C[C@@H]([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccc(C)cc1C', ['10', '16... |
O=C(NCc1ncccc1F)c1csc(CCNCc2ccc3[nH]cnc3c2)n1 | {
"ESOL (logS)": -9.484917600000001,
"LogP": 2.8158000000000003,
"Molecular Weight": 410.47800000000007,
"QED": 0.3883806374086695
} | C20H19FN6OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1F', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ncccc1F', ['8', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], [... |
Cc1cc(F)ccc1CCNC(=O)C1CN(C)CCO1 | {
"ESOL (logS)": -4.9818812,
"LogP": 1.1234199999999999,
"Molecular Weight": 280.343,
"QED": 0.89853654840469
} | C15H21FN2O2 | ['[16*]c1ccc(F)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CN(C)CCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CN(C)CCO1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']]] |
C[C@H](C[NH2+]Cc1cccc(C2CC2)c1)C[NH+]1CCCC1 | {
"ESOL (logS)": -7.1831884,
"LogP": 0.9422000000000004,
"Molecular Weight": 274.452,
"QED": 0.738471374328408
} | C18H30N2+2 | ['[4*]CC(C)C[4*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[15*]C1CC1', '[5*][NH+]1CCCC1'] | [['[4*]CC(C)C[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC(C)C[4*]', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[15*]C1CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)C31C | {
"ESOL (logS)": -3.596430400000001,
"LogP": 3.4784200000000016,
"Molecular Weight": 284.359,
"QED": 0.8047050316573684
} | C17H20N2O2 | ['Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)C31C'] | [] |
Cn1cc2c(nc(NC34CC5CC(CC(C5)C3)C4)n3nc(-c4ccco4)nc23)n1 | {
"ESOL (logS)": -6.181241600000002,
"LogP": 3.6517000000000026,
"Molecular Weight": 389.4630000000001,
"QED": 0.5755491129759229
} | C21H23N7O | ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[14*]c1ccco1'] | [['[5*]N[5*]', '[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[14*]c1nc2c3cn(C)nc3nc([14*])n2n1', '[14*]c1ccco1', ['14', '14']]] |
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 | {
"ESOL (logS)": -9.514248800000003,
"LogP": 4.402200000000004,
"Molecular Weight": 309.4940000000001,
"QED": 0.6527189222048309
} | C19H35NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1(C2CCCCC2)CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C2CCCCC2)CCCCC1', ['6', '15']]] |
O=C(NCc1ccc(C(=O)c2ccco2)s1)c1cc(C2CC2)on1 | {
"ESOL (logS)": -8.062256200000002,
"LogP": 3.3675000000000024,
"Molecular Weight": 342.37600000000015,
"QED": 0.6942746555037745
} | C17H14N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[6*]C([6*])=O', '[14*]c1ccco1', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1cc([14*])on1', '[... |
Cc1nsc(-c2ccncc2)n1 | {
"ESOL (logS)": -2.6172059999999995,
"LogP": 1.9085199999999996,
"Molecular Weight": 177.232,
"QED": 0.6674808750039021
} | C8H7N3S | ['[14*]c1nc(C)ns1', '[16*]c1ccncc1'] | [['[14*]c1nc(C)ns1', '[16*]c1ccncc1', ['14', '16']]] |
N#C/C(C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)=C(/O)C1CC1 | {
"ESOL (logS)": -8.098948200000002,
"LogP": 4.255180000000002,
"Molecular Weight": 366.8040000000001,
"QED": 0.3578901738368639
} | C20H15ClN2O3 | ['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[7*]=C(O)C1CC1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=C(O)C1CC1', ['7', '7']]] |
C[C@H](C#N)Oc1ccc(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cc1 | {
"ESOL (logS)": -6.0350266,
"LogP": 1.1471799999999996,
"Molecular Weight": 328.43600000000004,
"QED": 0.8819739305028026
} | C19H26N3O2+ | ['[4*][C@H](C)C#N', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', '[10*]N1CCCC1=O'] | [['[3*]O[3*]', '[4*][C@H](C)C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[5*][NH+]1CCC[C@H]([15*])C1', ['10', '15']]] |
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Br)c1 | {
"ESOL (logS)": -10.514648600000005,
"LogP": 4.6513000000000035,
"Molecular Weight": 509.40800000000024,
"QED": 0.44897472645991177
} | C24H25BrN6O2 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1ncc(Br)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc(Br)c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Br)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1... |
CCC1CCN(C=O)c2cc3nc(O)cc(C(F)(F)F)c3cc21 | {
"ESOL (logS)": -5.472831400000002,
"LogP": 3.819300000000003,
"Molecular Weight": 324.302,
"QED": 0.8545565487413153
} | C16H15F3N2O2 | ['[16*]c1cc(O)nc2cc3c(cc12)C(CC)CCN3C=O', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc(O)nc2cc3c(cc12)C(CC)CCN3C=O', ['8', '16']]] |
CC(NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1 | {
"ESOL (logS)": -5.480431,
"LogP": 0.686979999999999,
"Molecular Weight": 328.32800000000003,
"QED": 0.867900878154458
} | C16H16N4O4 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', ['8', '9']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1', ['9', '15']]] |
CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N | {
"ESOL (logS)": -7.278838000000001,
"LogP": 3.325800000000002,
"Molecular Weight": 318.32000000000005,
"QED": 0.6153647184881278
} | C13H13F3N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc([16*])c1C#N', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1nc(C)cc([16*])c1C#N', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc([16*])c1C#N', ['11', '14']]] |
COc1cc(CNc2ccc(C)cc2OC)c([N+](=O)[O-])cc1O | {
"ESOL (logS)": -7.765655400000002,
"LogP": 3.2381200000000017,
"Molecular Weight": 318.32900000000006,
"QED": 0.6270676367061576
} | C16H18N2O5 | ['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1O', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([N+](=O)[O-])cc1O', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c([N+](=O)[O-])cc1O', ['8', '16']]] |
O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)sc2[nH]1 | {
"ESOL (logS)": -6.3697208000000005,
"LogP": 2.5628,
"Molecular Weight": 389.864,
"QED": 0.6406740256163196
} | C18H16ClN3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1Cc2ccccc2N(CCO)C1=O', '[14*]c1cc2cc(Cl)sc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1Cc2ccccc2N(CCO)C1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)sc2[nH]1', ['6', '14']]] |
COc1cc2nc(N3CCN(C(=O)c4ccco4)C(C)[C@H]3C)nc(N)c2cc1OC | {
"ESOL (logS)": -6.370872400000001,
"LogP": 2.5616000000000003,
"Molecular Weight": 411.4620000000002,
"QED": 0.6980320953455955
} | C21H25N5O4 | ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', '[5*]N1CCN([5*])[C@H](C)C1C', '[1*]C([6*])=O', '[14*]c1ccco1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1C', ['1', '5']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N1CCN([5*])[C@H](C)C1C', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14... |
CN(Cc1cccs1)C(=O)c1c(O)cc(F)cc1F | {
"ESOL (logS)": -5.4450368000000005,
"LogP": 3.004100000000002,
"Molecular Weight": 283.299,
"QED": 0.9403564678133693
} | C13H11F2NO2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[16*]c1c(O)cc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)cc(F)cc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NC1CC1 | {
"ESOL (logS)": -6.682923400000002,
"LogP": 2.664720000000001,
"Molecular Weight": 289.3790000000001,
"QED": 0.779630478883167
} | C16H23N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6'... |
Cc1nc(CNC(=O)Nc2nn(C(C)(C)C)cc2C#N)c(C)s1 | {
"ESOL (logS)": -5.423121200000001,
"LogP": 2.904820000000001,
"Molecular Weight": 332.43300000000005,
"QED": 0.9030433154752852
} | C15H20N6OS | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc(C#N)c([14*])n1', '[8*]C(C)(C)C'] | [['[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*]', '[9*]n1cc(C#N)c([14*])n1', ['5', '14']], ['[8*]C(C)(C)C', '[9*]n1cc(C#N)c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
C[C@@]1(C[NH2+]C[C@@H]2CCCCO2)CCCO1 | {
"ESOL (logS)": -4.3642798,
"LogP": 0.688,
"Molecular Weight": 214.32899999999995,
"QED": 0.7469934756441389
} | C12H24NO2+ | ['[13*][C@]1(C)CCCO1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[13*][C@@H]1CCCCO1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@]1(C)CCCO1', ['8', '13']], ['[4*]C[8*]', '[13*][C@@H]1CCCCO1', ['8', '13']]] |
Cc1ccc(C(=O)Nc2nc3cc(F)c(F)cc3s2)cn1 | {
"ESOL (logS)": -5.106954399999999,
"LogP": 3.530220000000001,
"Molecular Weight": 305.30899999999997,
"QED": 0.7877350684801352
} | C14H9F2N3OS | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc(F)c(F)cc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(F)c(F)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
COC(C)COC(=O)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -6.866920800000001,
"LogP": 3.138300000000002,
"Molecular Weight": 260.289,
"QED": 0.7748039587590452
} | C15H16O4 | ['[3*]OC', '[4*]CC([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1 | {
"ESOL (logS)": -9.061212900000003,
"LogP": 2.799190000000001,
"Molecular Weight": 452.53600000000034,
"QED": 0.4245350592021445
} | C23H24N4O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', '[16*]c1ccc([16*])cc1', ['9... |
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.3448274,
"LogP": 2.3649000000000004,
"Molecular Weight": 321.442,
"QED": 0.8584783705695125
} | C17H23NO3S | ['[12*]S(=O)(=O)c1ccc2c(c1)CCCC2', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[5*]N1CCOCC1[13*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCCC2', ['5', '12']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Cc1c(F)cc(C(N)=O)cc1NC(=O)c1ncn(-c2ccccc2)n1 | {
"ESOL (logS)": -5.7434386,
"LogP": 2.06602,
"Molecular Weight": 339.33000000000004,
"QED": 0.7591886630987172
} | C17H14FN5O2 | ['[16*]c1cc([16*])c(C)c(F)c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1cc([16*])c(C)c(F)c1', ['6', '16']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(NCc1ccccn1)c1cc(F)ccc1NC(=O)N1CCCC1 | {
"ESOL (logS)": -6.343110800000002,
"LogP": 2.7784000000000013,
"Molecular Weight": 342.3740000000002,
"QED": 0.8971401101886197
} | C18H19FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8'... |
CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(CO)cc2)cc1)C(=O)O | {
"ESOL (logS)": -8.218339,
"LogP": 2.2333999999999996,
"Molecular Weight": 363.43500000000006,
"QED": 0.6998012428999854
} | C18H21NO5S | ['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
c1ccc(-n2cc(CN3CCOC(Cn4cccn4)C3)nn2)cc1 | {
"ESOL (logS)": -5.949029599999999,
"LogP": 1.3647999999999996,
"Molecular Weight": 324.38800000000003,
"QED": 0.7091759575070548
} | C17H20N6O | ['[16*]c1ccccc1', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(=O)n(CC#N)nc12 | {
"ESOL (logS)": -5.925278400000001,
"LogP": 0.9025799999999995,
"Molecular Weight": 388.81500000000017,
"QED": 0.6970694191716567
} | C17H17ClN6O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc2n([9*])c(=O)c3cc(Cl)ccc3n2c1=O', '[8*]CC#N'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1nc2n([9*])c(=O)c3cc(Cl)ccc3n2c1=O', ['8', '9']], ['[8*]CC#N', '[9*]n1nc2n([9*])c(=O)c3cc(Cl)ccc3n2c1=O', ['8', '9']]] |
COc1cc(NC(=O)NCc2nnc3n2CCC3)cc(OC)c1 | {
"ESOL (logS)": -5.9643798,
"LogP": 1.5631999999999997,
"Molecular Weight": 317.34900000000005,
"QED": 0.8732446926920303
} | C15H19N5O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]... |
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 | {
"ESOL (logS)": -6.0166152,
"LogP": 2.5906000000000002,
"Molecular Weight": 417.50600000000014,
"QED": 0.7703335851565921
} | C21H24FN3O3S | ['[12*]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CSc1sc(NC(=O)C2CCCN(C(N)=O)C2)nc1C | {
"ESOL (logS)": -4.7461538,
"LogP": 1.90262,
"Molecular Weight": 314.4360000000001,
"QED": 0.8340946341714843
} | C12H18N4O2S2 | ['[11*]SC', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[11*]SC', '[14*]c1nc(C)c([14*])s1', ['11', '14']]] |
Cc1cc2nc(CCNC(=O)c3cccc(-n4cnnc4)c3)[nH]c2cc1C | {
"ESOL (logS)": -7.034362400000001,
"LogP": 2.73294,
"Molecular Weight": 360.4210000000001,
"QED": 0.5726935687627579
} | C20H20N6O | ['[14*]c1nc2cc(C)c(C)cc2[nH]1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc2cc(C)c(C)cc2[nH]1', ['8', '14']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CN(c1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1)S(C)(=O)=O | {
"ESOL (logS)": -7.130826000000002,
"LogP": 3.246500000000001,
"Molecular Weight": 432.5050000000001,
"QED": 0.4368799160087526
} | C23H20N4O3S | ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(=O)c2ccccc2c2nc3ccccn3c21', '[12*]S(C)(=O)=O'] | [['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c2ccccc2c2nc3ccccn3c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1 | {
"ESOL (logS)": -5.234370200000001,
"LogP": 2.945520000000001,
"Molecular Weight": 255.27300000000002,
"QED": 0.8856631665720406
} | C15H13NO3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C=C[C@@](C)(/C=C/c1ccc(Nc2ccc3c(c2)OCO3)cc1)CCC=C(C)C | {
"ESOL (logS)": -12.303978400000004,
"LogP": 7.110800000000005,
"Molecular Weight": 375.51200000000017,
"QED": 0.4986442313163331
} | C25H29NO2 | ['[7*]=CCC[C@](C)(C=[7*])C=C', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[7*]=C(C)C'] | [['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[7*]=CCC[C@](C)(C=[7*])C=C', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[7*]=CCC[C@](C)(C=[7*])C=C', '[7*]=C(C)C', ['7', '7']]] |
N#C[C@]1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 | {
"ESOL (logS)": -5.370605,
"LogP": 2.27128,
"Molecular Weight": 356.40300000000013,
"QED": 0.8428052288522442
} | C18H16N2O4S | ['[5*]N1CC[C@@]([15*])(C#N)C1', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2'] | [['[5*]N1CC[C@@]([15*])(C#N)C1', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2', ['5', '12']], ['[5*]N1CC[C@@]([15*])(C#N)C1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -8.236617800000001,
"LogP": 3.987720000000003,
"Molecular Weight": 405.5410000000001,
"QED": 0.7058674763226622
} | C20H23NO4S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1C2CCCCC2O[C@H]1[13*]', '[6*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[5*]N1C2CCCCC2O[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[6*]C(=O)C[8*]', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)C[8*]', '[5*]N1C2CCCCC2O[C@H]1[13*]', ['8', '13']]] |
Cc1ccccc1-n1cnn(CN2CCN(c3cc[nH+]cc3)CC2)c1=S | {
"ESOL (logS)": -6.1349837,
"LogP": 2.30551,
"Molecular Weight": 367.50200000000007,
"QED": 0.6639547708134145
} | C19H23N6S+ | ['[16*]c1ccccc1C', '[9*]n1cnn([9*])c1=S', '[5*]N1CCN(C[8*])CC1', '[16*]c1cc[nH+]cc1'] | [['[5*]N1CCN(C[8*])CC1', '[16*]c1cc[nH+]cc1', ['5', '16']], ['[5*]N1CCN(C[8*])CC1', '[9*]n1cnn([9*])c1=S', ['8', '9']], ['[9*]n1cnn([9*])c1=S', '[16*]c1ccccc1C', ['9', '16']]] |
CN1CCN(C(=O)COc2ccccc2C(C)(C)C)CC1 | {
"ESOL (logS)": -5.0087704,
"LogP": 2.1369,
"Molecular Weight": 290.4070000000001,
"QED": 0.854804634448881
} | C17H26N2O2 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1CC(Sc2nc(-c3ccccc3)cn2N)C(=O)O1 | {
"ESOL (logS)": -4.689832,
"LogP": 2.0599999999999996,
"Molecular Weight": 289.36000000000007,
"QED": 0.6915703299656657
} | C14H15N3O2S | ['[15*]C1CC(C)OC1=O', '[11*]S[11*]', '[14*]c1cn(N)c([14*])n1', '[16*]c1ccccc1'] | [['[11*]S[11*]', '[14*]c1cn(N)c([14*])n1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CC(C)OC1=O', ['11', '15']], ['[14*]c1cn(N)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1c(CNC(=O)c2cc3ncc(Br)cn3n2)cnn1C | {
"ESOL (logS)": -4.685134,
"LogP": 1.46372,
"Molecular Weight": 349.192,
"QED": 0.7768173972178188
} | C13H13BrN6O | ['[16*]c1cnn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ncc(Br)cn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ncc(Br)cn2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
O=C(CN1CCOCC1)NN=C1CCCCCCCCCCC1 | {
"ESOL (logS)": -5.6857472000000016,
"LogP": 3.0955000000000013,
"Molecular Weight": 323.4810000000001,
"QED": 0.8120836709677546
} | C18H33N3O2 | ['[4*]CC(=O)NN=C1CCCCCCCCCCC1', '[5*]N1CCOCC1'] | [['[4*]CC(=O)NN=C1CCCCCCCCCCC1', '[5*]N1CCOCC1', ['4', '5']]] |
FC(F)(F)Oc1ccc(CN[C@H]2CC2c2ccccc2)cc1 | {
"ESOL (logS)": -7.912820000000002,
"LogP": 4.230900000000003,
"Molecular Weight": 307.315,
"QED": 0.8922597477624872
} | C17H16F3NO | ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1C[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1C[C@@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1C[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCN(Cc1cccc(NC(=O)N2CCc3ccc(OC)cc3C2)c1)C(C)=O | {
"ESOL (logS)": -7.943045200000002,
"LogP": 3.653800000000003,
"Molecular Weight": 381.4760000000001,
"QED": 0.8598650396739881
} | C22H27N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccc([16*])cc2C1', '[3*]OC', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2ccc([16*])cc2C1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc... |
COc1cc(Br)c(CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC | {
"ESOL (logS)": -7.2950282000000035,
"LogP": 3.611100000000003,
"Molecular Weight": 411.29600000000033,
"QED": 0.7691732527076116
} | C18H23BrN2O4 | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[8*]C[8*]', '[10*]N1C(=O)NC2(CCCCCC2)C1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)NC2(CCCCCC2)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['8', '16']]] |
O=C1C=C(c2cnc3ccccc3c2)C[C@@H](c2ccc3c(c2)OCO3)C1 | {
"ESOL (logS)": -6.015936400000003,
"LogP": 4.493600000000003,
"Molecular Weight": 343.3820000000002,
"QED": 0.6875866796145873
} | C22H17NO3 | ['[15*][C@H]1CC(=O)C=C(c2cnc3ccccc3c2)C1', '[16*]c1ccc2c(c1)OCO2'] | [['[15*][C@H]1CC(=O)C=C(c2cnc3ccccc3c2)C1', '[16*]c1ccc2c(c1)OCO2', ['15', '16']]] |
Cc1ccc2c(c1)OC(C)CN2C(=O)c1ccccn1 | {
"ESOL (logS)": -3.8207228000000004,
"LogP": 2.8177200000000004,
"Molecular Weight": 268.316,
"QED": 0.7983586806108794
} | C16H16N2O2 | ['[5*]N1CC(C)Oc2cc(C)ccc21', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)Oc2cc(C)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
CCOC(=O)c1cnn(C2CCCN(C(=O)Cn3ccnc3)C2)c1 | {
"ESOL (logS)": -5.838131199999999,
"LogP": 1.1199999999999992,
"Molecular Weight": 331.37600000000003,
"QED": 0.7669157501937749
} | C16H21N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[9*]n1cc([16*])cn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCCCNc1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)O)=C12 | {
"ESOL (logS)": -7.232884600000001,
"LogP": 3.2329000000000008,
"Molecular Weight": 320.34800000000007,
"QED": 0.6546535699546638
} | C19H16N2O3 | ['[4*]CCCC', '[5*]N[5*]', '[16*]c1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)O)=C12'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)O)=C12', ['5', '16']]] |
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\[C@@H](C)COC2=O | {
"ESOL (logS)": -3.2488996000000006,
"LogP": 1.8885999999999996,
"Molecular Weight": 334.36800000000017,
"QED": 0.5360332971207168
} | C18H22O6 | ['[3*]OC', '[16*]c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\\[C@@H](C)COC2=O'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\\[C@@H](C)COC2=O', ['3', '16']]] |
Cc1ccc(C(=O)N2CCc3ccccc32)cc1NC(=O)c1ccco1 | {
"ESOL (logS)": -6.490821800000002,
"LogP": 4.0432200000000025,
"Molecular Weight": 346.38600000000014,
"QED": 0.7782925661744494
} | C21H18N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CN1CCN(C(C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 | {
"ESOL (logS)": -9.711333200000002,
"LogP": 4.601500000000003,
"Molecular Weight": 493.6110000000003,
"QED": 0.34164987871347535
} | C30H31N5O2 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C([... |
COc1ccc(C(=O)CCC(=O)NCc2csc(=O)[nH]2)cc1F | {
"ESOL (logS)": -7.829774,
"LogP": 1.8634,
"Molecular Weight": 338.36,
"QED": 0.7544412166809682
} | C15H15FN2O4S | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(=O)[nH]1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(=O)[nH]1', ['8', '14']]] |
Cc1noc2ncnc(NCc3nc(-c4ccncc4)n[nH]3)c12 | {
"ESOL (logS)": -5.1340956,
"LogP": 1.7184199999999996,
"Molecular Weight": 308.305,
"QED": 0.5846867687422918
} | C14H12N8O | ['[14*]c1ncnc2onc(C)c12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2onc(C)c12', ['5', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1c(O)cc2c(c1OC)C(c1ccoc1)NCC2 | {
"ESOL (logS)": -4.7145098,
"LogP": 2.2375,
"Molecular Weight": 275.3040000000001,
"QED": 0.8990725787344203
} | C15H17NO4 | ['[3*]OC', '[16*]c1c(O)cc2c(c1[16*])C(c1ccoc1)NCC2', '[3*]OC'] | [['[3*]OC', '[16*]c1c(O)cc2c(c1[16*])C(c1ccoc1)NCC2', ['3', '16']], ['[3*]OC', '[16*]c1c(O)cc2c(c1[16*])C(c1ccoc1)NCC2', ['3', '16']]] |
CC(C)c1n[nH]c(SCCCC(=O)c2ccc(F)cc2)n1 | {
"ESOL (logS)": -9.0039548,
"LogP": 3.8224000000000027,
"Molecular Weight": 307.39399999999995,
"QED": 0.4797280799304988
} | C15H18FN3OS | ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[4*]CCCC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
C[N+](C)(C)Cc1cccc(O)c1.[Br-] | {
"ESOL (logS)": -1.833629600000001,
"LogP": -1.3975999999999984,
"Molecular Weight": 246.14799999999997,
"QED": 0.6365107270511771
} | C10H16BrNO | ['[5*][N+](C)(C)C', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[Br-]'] | [['[4*]C[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC1CCCC(NC(=O)CSc2nc(N)cc(N)n2)C1C | {
"ESOL (logS)": -5.1791418,
"LogP": 1.6739999999999997,
"Molecular Weight": 309.439,
"QED": 0.5767504654256923
} | C14H23N5OS | ['[15*]C1CCCC(C)C1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1C', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
CCCCCCCC(=O)N[C@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC | {
"ESOL (logS)": -37.27304239999999,
"LogP": 0.44139999999999247,
"Molecular Weight": 1158.5419999999992,
"QED": 0.03950753863176931
} | C58H103N13O11 | ['[1*]C(=O)CCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', '[1*]C(=... | [['[1*]C(=O)CCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*... |
CCCCn1nc(-c2ccccn2)cc(C#N)c1=O | {
"ESOL (logS)": -5.292177,
"LogP": 1.9770800000000002,
"Molecular Weight": 254.293,
"QED": 0.8359061879354506
} | C14H14N4O | ['[8*]CCCC', '[9*]n1nc([14*])cc(C#N)c1=O', '[14*]c1ccccn1'] | [['[8*]CCCC', '[9*]n1nc([14*])cc(C#N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(C#N)c1=O', '[14*]c1ccccn1', ['14', '14']]] |
O=C(NCCc1nc(-c2ccccc2)n[nH]1)C1COc2ccccc2C1 | {
"ESOL (logS)": -6.804588200000001,
"LogP": 2.3817000000000004,
"Molecular Weight": 348.4060000000002,
"QED": 0.7418550384732471
} | C20H20N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', '[15*]C1COc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccccc2C1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc2nc(N)nn2cc1-c1ccccc1Cl | {
"ESOL (logS)": -3.706416000000001,
"LogP": 2.9403200000000007,
"Molecular Weight": 258.71200000000005,
"QED": 0.7301103527360501
} | C13H11ClN4 | ['[16*]c1cn2nc(N)nc2cc1C', '[16*]c1ccccc1Cl'] | [['[16*]c1cn2nc(N)nc2cc1C', '[16*]c1ccccc1Cl', ['16', '16']]] |
Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1 | {
"ESOL (logS)": -5.634716,
"LogP": 1.6823999999999997,
"Molecular Weight": 371.4200000000001,
"QED": 0.8810452757041248
} | C18H22FN7O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[5*]N1C[C@H]2CC[C@H](C1)N2[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CC[C@H](C1)N2[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N1C[C@H]2CC[C@H](C1)N2[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
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