smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C1COc2ccc(C(=O)N3CCCCCC3)cc2N1 | {
"ESOL (logS)": -3.2980149999999995,
"LogP": 2.0337,
"Molecular Weight": 274.3199999999999,
"QED": 0.8521580481293055
} | C15H18N2O3 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']]] |
CNC(=O)[C@@H](C)CN(C)C(=O)CN1CC[NH+](Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.357782600000003,
"LogP": -0.7723999999999953,
"Molecular Weight": 347.48300000000006,
"QED": 0.6809458237983359
} | C19H31N4O2+ | ['[5*]NC', '[1*]C(=O)[C@@H](C)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](C)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H](C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CC(C)(O)CC/C=C(\CO)C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C... | {
"ESOL (logS)": -28.314697999999996,
"LogP": -3.754900000000016,
"Molecular Weight": 1966.1750000000009,
"QED": 0.010421019955897804
} | C94H148O43 | ['[7*]=CCCC(C)(O)C=C', '[1*]C(=O)C(=[7*])CO', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])[C@H](O)C[C@@]4(C)[C@]3(C)CC... | [['[1*]C(=O)C(=[7*])CO', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*... |
CC1(C)CC(CC(=O)O)CC(C)(C)N1.Cl | {
"ESOL (logS)": -4.054692,
"LogP": 2.4397000000000006,
"Molecular Weight": 235.755,
"QED": 0.7731459339361639
} | C11H22ClNO2 | ['[15*]C1CC(C)(C)NC(C)(C)C1', '[8*]CC(=O)O', 'Cl'] | [['[8*]CC(=O)O', '[15*]C1CC(C)(C)NC(C)(C)C1', ['8', '15']]] |
COCCCNC(=O)N1CCCC1c1ccsc1 | {
"ESOL (logS)": -6.5975614,
"LogP": 2.631100000000001,
"Molecular Weight": 268.38199999999995,
"QED": 0.8340965378287879
} | C13H20N2O2S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1ccsc1', ['13', '16']]] |
CC1(C)CC(=O)c2sc(NC(=O)c3ccc4[nH]cnc4c3)nc2C1 | {
"ESOL (logS)": -5.1274136000000015,
"LogP": 3.426800000000001,
"Molecular Weight": 340.40800000000013,
"QED": 0.7479780720946057
} | C17H16N4O2S | ['[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
CCc1ncc(CN(C)C(C)c2ccc(OC)cc2)cn1 | {
"ESOL (logS)": -7.827002200000001,
"LogP": 3.2406000000000024,
"Molecular Weight": 285.391,
"QED": 0.8164129033985017
} | C17H23N3O | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC1CCCCC1Nc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -5.7765846000000005,
"LogP": 2.459600000000001,
"Molecular Weight": 283.39300000000003,
"QED": 0.9219611010155537
} | C14H21NO3S | ['[3*]OC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[3*]OC', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']]] |
CC(C1CC1)N(CCC#N)C(=O)CC1CCOc2ccccc21 | {
"ESOL (logS)": -8.213616000000002,
"LogP": 3.4835800000000026,
"Molecular Weight": 312.413,
"QED": 0.8077707790917011
} | C19H24N2O2 | ['[4*]C([8*])C', '[15*]C1CC1', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)CC1CCOc2ccccc21'] | [['[1*]C(=O)CC1CCOc2ccccc21', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
O=S(=O)(NCC1(O)CCOCC1)c1cc(Cl)ccc1Cl | {
"ESOL (logS)": -5.655729599999999,
"LogP": 1.8131999999999993,
"Molecular Weight": 340.22799999999995,
"QED": 0.8766450251982674
} | C12H15Cl2NO4S | ['[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1Cl', ['5', '12']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']]] |
CCCCOc1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1 | {
"ESOL (logS)": -8.727069799999999,
"LogP": 3.0888999999999998,
"Molecular Weight": 390.4940000000001,
"QED": 0.3229389112376785
} | C16H18N6O2S2 | ['[4*]CCCC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc(N=C(N)N)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc(N=C(N)N)n1', ['6', '14']]] |
C[C@H](CS)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O | {
"ESOL (logS)": -6.1240014,
"LogP": 1.6854,
"Molecular Weight": 309.38700000000006,
"QED": 0.8123318528022719
} | C15H19NO4S | ['[1*]C(=O)[C@H](C)CS', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C(=O)[C@H](C)CS', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['6', '13']]] |
CC(=O)c1csc(Nc2ccc3c(c2)OCCO3)n1 | {
"ESOL (logS)": -5.113280400000001,
"LogP": 2.860500000000001,
"Molecular Weight": 276.317,
"QED": 0.873412483197774
} | C13H12N2O3S | ['[6*]C(C)=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[6*]C(C)=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
CC(Cc1cn(Cc2ccccn2)nn1)c1ccccc1 | {
"ESOL (logS)": -6.9344138000000015,
"LogP": 3.0676000000000014,
"Molecular Weight": 278.35900000000004,
"QED": 0.7201215192180979
} | C17H18N4 | ['[8*]CC([8*])C', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CC([8*])C', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CN(C1CCCCC1)S(=O)(=O)c1cn(C)nc1N | {
"ESOL (logS)": -3.9546837999999997,
"LogP": 0.9555,
"Molecular Weight": 272.374,
"QED": 0.888128977645545
} | C11H20N4O2S | ['[5*]N([5*])C', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1cn(C)nc1N'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1cn(C)nc1N', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']]] |
CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 | {
"ESOL (logS)": -5.084529400000001,
"LogP": 3.2990000000000013,
"Molecular Weight": 325.18700000000007,
"QED": 0.7864509943003292
} | C12H9BrN2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1c(Br)ccc2c1sc1nc[nH]c(=O)c12'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(Br)ccc2c1sc1nc[nH]c(=O)c12', ['3', '16']]] |
N#Cc1ccc(Cl)c(NC(=O)Cc2ccc(F)cc2)c1 | {
"ESOL (logS)": -5.877143200000001,
"LogP": 3.5319800000000017,
"Molecular Weight": 288.70899999999995,
"QED": 0.9390967578673765
} | C15H10ClFN2O | ['[16*]c1cc(C#N)ccc1Cl', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CSC1[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C[S+]1C)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C.[Cl-] | {
"ESOL (logS)": -8.982101399999992,
"LogP": -2.845800000000005,
"Molecular Weight": 1151.7669999999994,
"QED": 0.1070165853446842
} | C52H67ClN12O12S2 | ['[11*]SC', '[13*]C1[C@H]2C(=O)N(C)[C@@H]([13*])C(=O)OC[C@H]([15*])C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C[S+]1C)C(=O)N(C)[C@@H]([13*])C(=O)OC[C@H]([15*])C(=O)N[C@@H](C)C(=O)N2C', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[Cl-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1[C@H]2C(=O)N(C)[C@@H]([13*])C(=O)OC[C@H]([15*])C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C[S+]1C)C(=O)N(C)[C@@H]([13*])C(=O)OC[C@H]([15*])C(=O)N[C@@H](C)C(=O)N2C', ['5', '15']], ['[5*]N[5*]', '[13*]C1[C@H]2C(=O)N(C)[C@@H... |
CS(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)C1 | {
"ESOL (logS)": -4.484622600000001,
"LogP": 1.4855000000000003,
"Molecular Weight": 293.3480000000001,
"QED": 0.8565268351434588
} | C13H15N3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)c1ccc(COc2ccc(/C=N/Nc3cccc(C(=O)O)c3)cc2)cc1 | {
"ESOL (logS)": -10.383148400000003,
"LogP": 4.196400000000002,
"Molecular Weight": 404.42200000000014,
"QED": 0.33183334464467346
} | C23H20N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(/C=N/Nc2cccc([16*])c2)cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(/C=N/Nc2cccc([16*])c2)cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc(/C=N/Nc2cccc([16*])c2)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '... |
CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(NC(=S)Nc2ccccc2)c1C#N | {
"ESOL (logS)": -9.5641846,
"LogP": 3.1813800000000008,
"Molecular Weight": 558.6960000000001,
"QED": 0.19524362986052493
} | C21H18N8O3S4 | ['[11*]SC', '[9*]n1nc([14*])c(C#N)c1[14*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nc2ccc(S(N)(=O)=O)cc2s1', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(S(N)(=O)=O)cc2s1', ['5', '14']], ['[5*]NC(=S)N[5*]', '[9*]n1nc([14*])c(C#N)c1[14*]', ['5', '14']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c(C#N)c1[14*]', ['8', '9']], ['[11*]SC', '[9*]n1nc([14*])c(C... |
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)n(C)c3nc12 | {
"ESOL (logS)": -2.844072400000001,
"LogP": 0.88222,
"Molecular Weight": 339.3990000000001,
"QED": 0.6603181522684366
} | C18H21N5O2 | ['[14*]c1cc2c(=O)n3cccc(C)c3nc2n1C', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n3cccc(C)c3nc2n1C', ['6', '14']]] |
c1ccc2c(c1)nc(-c1ccc(-c3nc4ccccc4c4nc5ccccc5n34)cc1)n1c3ccccc3nc21 | {
"ESOL (logS)": -8.964815200000004,
"LogP": 7.718800000000004,
"Molecular Weight": 512.5760000000001,
"QED": 0.2379062004870351
} | C34H20N6 | ['[14*]c1nc2ccccc2c2nc3ccccc3n12', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2c2nc3ccccc3n12'] | [['[14*]c1nc2ccccc2c2nc3ccccc3n12', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2ccccc2c2nc3ccccc3n12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(C)nc1C | {
"ESOL (logS)": -8.6446656,
"LogP": 1.7180799999999996,
"Molecular Weight": 386.49600000000015,
"QED": 0.5148220158232135
} | C21H30N4O3 | ['[16*]c1c(C)cc(O)cc1C', '[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', '[4*]CCCC[8*]', '[14*]c1[nH]c(=O)c(C)nc1C'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[14*]c1[nH]c(=O)c(C)nc1C', ['8', '14']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c(C)cc(O)cc1C', ['8', '16']]] |
Cn1c(=O)c2cc(NC(=O)OCCF)ccc2n1Cc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.167214000000001,
"LogP": 3.9251000000000023,
"Molecular Weight": 411.3550000000001,
"QED": 0.647493355330465
} | C19H17F4N3O3 | ['[9*]n1c2ccc([16*])cc2c(=O)n1C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CCF', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[5*]N[5*]', '[9*]n1c2ccc([16*])cc2c(=O)n1C', ['5', '16']], ['[8*]C[8*]', '[9*]n1c2ccc([16*])cc2c(=O)n1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[1... |
COc1ccccc1NC(=O)c1nnn(-c2ccccc2)c1C1CC1 | {
"ESOL (logS)": -7.362677800000002,
"LogP": 3.4056000000000015,
"Molecular Weight": 334.37900000000013,
"QED": 0.7762177031146723
} | C19H18N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3ccc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3c2)[C@@H]1OC(C)=O | {
"ESOL (logS)": -11.576194800000001,
"LogP": 1.9002,
"Molecular Weight": 676.6240000000003,
"QED": 0.26119659481240093
} | C32H36O16 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc2ccc([16*])cc2c1', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3',... |
N#Cc1cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n(C2CCCC2)c1=O | {
"ESOL (logS)": -6.9040494000000034,
"LogP": 3.358480000000002,
"Molecular Weight": 416.4850000000002,
"QED": 0.6965568188249722
} | C23H24N6O2 | ['[9*]n1c(=O)c(C#N)cc2cnc([14*])nc21', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[9*]n1c(=O)c(C#N)cc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1c(=O)c(C#N)cc2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc(N)c1 | {
"ESOL (logS)": -5.976444200000001,
"LogP": 1.888,
"Molecular Weight": 286.29100000000005,
"QED": 0.4394978813426336
} | C14H14N4O3 | ['[6*]C(N)=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(N)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
COc1cc(C(O)C(CO)Oc2ccccc2OC)ccc1O | {
"ESOL (logS)": -7.5982152,
"LogP": 1.8826999999999994,
"Molecular Weight": 320.34100000000007,
"QED": 0.7218004140496053
} | C17H20O6 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C(CO)C([8*])O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]C(CO)C([8*])O', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(CO)C([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Cn1nc(C(=O)Nc2ccc(F)cc2F)cc1C(F)(F)F | {
"ESOL (logS)": -4.8189992,
"LogP": 2.969400000000001,
"Molecular Weight": 305.20599999999996,
"QED": 0.8671478161149433
} | C12H8F5N3O | ['[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
CN(CC(=O)NC(C(N)=O)c1ccccc1)c1ccc(C#N)cn1 | {
"ESOL (logS)": -6.284143599999999,
"LogP": 0.7322799999999999,
"Molecular Weight": 323.35600000000005,
"QED": 0.8137011134220895
} | C17H17N5O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C(N)=O', '[16*]c1ccccc1', '[14*]c1ccc(C#N)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)C1=C(C)C(C(=O)C(C)OC(=O)c2ccc(O)cc2)=NC1C | {
"ESOL (logS)": -6.311872200000001,
"LogP": 1.8392000000000002,
"Molecular Weight": 345.35100000000006,
"QED": 0.8170542569251149
} | C18H19NO6 | ['[3*]OC', '[1*]C(=O)C1=C(C)C(C(=O)C([4*])C)=NC1C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C1=C(C)C(C(=O)C([4*])C)=NC1C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C1=C(C)C(C(=O)C([4*])C)=NC1C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
COc1ccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)cc1 | {
"ESOL (logS)": -6.446713800000001,
"LogP": 3.1816000000000013,
"Molecular Weight": 328.75900000000007,
"QED": 0.7982746821110664
} | C16H13ClN4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CCC(NC(=O)c1cnc2ccc(C)cn2c1=O)c1ccc(C)cc1 | {
"ESOL (logS)": -6.560760600000002,
"LogP": 3.192440000000002,
"Molecular Weight": 335.4070000000001,
"QED": 0.796246501948891
} | C20H21N3O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CN1CCOCC1c1nc(C(=O)NCCc2ccccc2)c(O)c(=O)n1C | {
"ESOL (logS)": -5.54578,
"LogP": 0.4614999999999994,
"Molecular Weight": 372.42500000000007,
"QED": 0.7916631478045859
} | C19H24N4O4 | ['[13*]C1COCCN1C', '[14*]c1nc([14*])n(C)c(=O)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n(C)c(=O)c1O', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1COCCN1C', '[14*]c1nc([14*])n(C)c(=O)c1O', ['13', '14']]] |
C=CCn1cnnc1SCc1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -6.1895528,
"LogP": 1.9929,
"Molecular Weight": 299.35900000000004,
"QED": 0.5757308815710337
} | C14H13N5OS | ['[8*]CC=C', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -10.510086600000001,
"LogP": 2.8843200000000015,
"Molecular Weight": 417.57500000000016,
"QED": 0.6359418161129118
} | C22H31N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CCOc1cc(F)ccc1NC(=O)NCCc1ccccn1 | {
"ESOL (logS)": -7.7103573999999995,
"LogP": 2.983600000000001,
"Molecular Weight": 303.337,
"QED": 0.8620585747414004
} | C16H18FN3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCCOC1CNC(=O)c2ncn(Cc3ccccc3)c2N1 | {
"ESOL (logS)": -7.171796799999999,
"LogP": 2.2295,
"Molecular Weight": 314.389,
"QED": 0.8024238880850602
} | C17H22N4O2 | ['[4*]CCCC', '[3*]O[3*]', '[9*]n1cnc2c1NC([13*])CNC2=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[9*]n1cnc2c1NC([13*])CNC2=O', ['3', '13']], ['[8*]C[8*]', '[9*]n1cnc2c1NC([13*])CNC2=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCOc1cc2c(cc1OC)CCN(CC(=O)NCc1cccnc1)C2Cc1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -14.157115400000002,
"LogP": 4.354500000000003,
"Molecular Weight": 519.6420000000003,
"QED": 0.38090162212916956
} | C30H37N3O5 | ['[4*]CCC', '[3*]O[3*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', '[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3... |
CC(C)n1nccc1NC(=O)NCc1ccccc1OC(F)(F)F | {
"ESOL (logS)": -7.587499200000002,
"LogP": 3.684300000000002,
"Molecular Weight": 342.321,
"QED": 0.8707975921603666
} | C15H17F3N4O2 | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', ... |
CCc1ccccc1Nc1ncnc(N2CCOCC2)c1N | {
"ESOL (logS)": -5.5150255999999995,
"LogP": 2.2013999999999996,
"Molecular Weight": 299.37800000000004,
"QED": 0.9011156819196725
} | C16H21N5O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1 | {
"ESOL (logS)": -10.017870200000004,
"LogP": 5.538400000000005,
"Molecular Weight": 426.5610000000002,
"QED": 0.507593867614976
} | C23H27FN4OS | ['[14*]c1nc([S@+]([O-])C(C)C)[nH]c1[14*]', '[16*]c1ccc(F)cc1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[14*]c1nc([S@+]([O-])C(C)C)[nH]c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc([S@+]([O-])C(C)C)[nH]c1[14*]', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1 | {
"ESOL (logS)": -3.1333436,
"LogP": 1.5822,
"Molecular Weight": 272.348,
"QED": 0.7785780360362337
} | C16H20N2O2 | ['[1*]C(C)=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['6', '13']]] |
CCc1ccc(-c2cn(Cc3ccc4[nH]c(=O)[nH]c4c3)nn2)nc1 | {
"ESOL (logS)": -5.660059199999999,
"LogP": 2.120399999999999,
"Molecular Weight": 320.356,
"QED": 0.6022310533944204
} | C17H16N6O | ['[8*]CC', '[14*]c1ccc([16*])cn1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CC', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[9*]n1cc([14*])nn1', ['14', '14']]] |
COc1ccc(NC(=O)C(NC(=O)c2ccc(C)cc2)C(C)C)cn1 | {
"ESOL (logS)": -7.7595318,
"LogP": 2.7917200000000006,
"Molecular Weight": 341.41100000000006,
"QED": 0.8465292917652726
} | C19H23N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC1CN(Cc2ccn(C)c2)C(c2ccccc2)CO1 | {
"ESOL (logS)": -5.420204200000001,
"LogP": 2.9871000000000016,
"Molecular Weight": 270.37600000000003,
"QED": 0.8528282814461512
} | C17H22N2O | ['[5*]N1CC(C)OCC1[13*]', '[4*]C[8*]', '[16*]c1ccn(C)c1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC(C)OCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccn(C)c1', ['8', '16']], ['[5*]N1CC(C)OCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
O=C(NCCc1ccc2c(c1)OCO2)NC1CCCC1 | {
"ESOL (logS)": -5.5690312,
"LogP": 2.1996,
"Molecular Weight": 276.336,
"QED": 0.8860058232243005
} | C15H20N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CS(=O)(=O)NC1CCN(CCn2cncn2)CC1 | {
"ESOL (logS)": -4.326615400000001,
"LogP": -0.7082999999999993,
"Molecular Weight": 273.3620000000001,
"QED": 0.7665150977078774
} | C10H19N5O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[9*]n1cncn1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
O=C(NC1CCC2CCCC21)c1cnn2c1CCCC2 | {
"ESOL (logS)": -4.343533000000001,
"LogP": 2.5279000000000007,
"Molecular Weight": 273.38000000000005,
"QED": 0.8997657505557085
} | C16H23N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC2CCCC12', '[16*]c1cnn2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC2CCCC12', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cnn2c1CCCC2', ['6', '16']]] |
COc1cc(C(=O)Nc2ccccn2)cc(OC)c1Br | {
"ESOL (logS)": -6.5220406,
"LogP": 3.113600000000001,
"Molecular Weight": 337.173,
"QED": 0.9312961881660753
} | C14H13BrN2O3 | ['[3*]OC', '[16*]c1cc([16*])c(Br)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Br)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Br)c([16*])c1', ['6', '16']]] |
CCCCNCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C | {
"ESOL (logS)": -13.344096600000007,
"LogP": 6.5345000000000075,
"Molecular Weight": 503.76800000000037,
"QED": 0.2860238494423844
} | C31H53NO4 | ['[4*]CCCC', '[5*]N[5*]', '[4*]CC[C@H]([8*])C', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([15*])[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([15*])[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([15*])[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', ['3... |
Cl.O=C(O)[C@@H]1C[C@@H](F)CN1CCC=C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.201536200000003,
"LogP": 4.427200000000004,
"Molecular Weight": 375.871,
"QED": 0.8116502224952116
} | C21H23ClFNO2 | ['Cl', '[6*]C(=O)O', '[5*]N1C[C@H](F)C[C@H]1[13*]', '[4*]CCC=[7*]', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[4*]CCC=[7*]', '[5*]N1C[C@H](F)C[C@H]1[13*]', ['4', '5']], ['[6*]C(=O)O', '[5*]N1C[C@H](F)C[C@H]1[13*]', ['6', '13']], ['[4*]CCC=[7*]', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']]] |
Cc1cc(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | {
"ESOL (logS)": -2.3489801000000003,
"LogP": -0.3214900000000005,
"Molecular Weight": 326.3740000000001,
"QED": 0.5498959719245479
} | C14H18N2O5S | ['[9*]n1c(C)c(C)cc(C#N)c1=S', '[13*]C1OC([13*])C(O)C(O)C1O', '[8*]CO'] | [['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']], ['[9*]n1c(C)c(C)cc(C#N)c1=S', '[13*]C1OC([13*])C(O)C(O)C1O', ['9', '13']]] |
Cc1cc(NC(=O)CS(=O)(=O)Cc2ccccc2)no1 | {
"ESOL (logS)": -5.936866,
"LogP": 1.5365199999999999,
"Molecular Weight": 294.332,
"QED": 0.903048507656622
} | C13H14N2O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CS(=O)(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)CS(=O)(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1-c1nnc(SCC(=O)N2CCCC2)n1C | {
"ESOL (logS)": -6.5943358000000005,
"LogP": 2.2051999999999996,
"Molecular Weight": 332.42900000000014,
"QED": 0.7857612685461555
} | C16H20N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COC(=O)C1=C(C)C(C(=O)NCc2ccccc2)=NC1C | {
"ESOL (logS)": -5.2755542,
"LogP": 1.6353999999999997,
"Molecular Weight": 286.331,
"QED": 0.8554851123461815
} | C16H18N2O3 | ['[3*]OC', '[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)C(NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C(C)C | {
"ESOL (logS)": -5.778851400000001,
"LogP": -0.05362000000000022,
"Molecular Weight": 332.3600000000001,
"QED": 0.7840587636389119
} | C16H20N4O4 | ['[4*]C(C(C)=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(C)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', ['8', '9']], ['[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1', ['9', '15']]] |
Cc1ccc(S(=O)(=O)O)cc1.NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -10.338821200000003,
"LogP": 3.4323200000000025,
"Molecular Weight": 485.5580000000003,
"QED": 0.3662109145512605
} | C25H27NO7S | ['Cc1ccc(S(=O)(=O)O)cc1', '[1*]C(=O)CC(N)C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(N)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(N)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H]([NH2+]Cc1coc(-c2ccc(F)cc2)n1)C(C)(C)C | {
"ESOL (logS)": -6.1982316000000015,
"LogP": 2.9787000000000017,
"Molecular Weight": 277.363,
"QED": 0.9332592718358266
} | C16H22FN2O+ | ['[4*][C@H](C)C(C)(C)C', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[4*][C@H](C)C(C)(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1n[nH]c(C)c1CCC(=O)N1CCO[C@](C)(C(N)=O)C1 | {
"ESOL (logS)": -4.2680232,
"LogP": 0.06194000000000044,
"Molecular Weight": 294.355,
"QED": 0.8196117850962378
} | C14H22N4O3 | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)CC[8*]', '[5*]N1CCO[C@@]([13*])(C)C1', '[6*]C(N)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCO[C@@]([13*])(C)C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCO[C@@]([13*])(C)C1', ['6', '13']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
O=C(c1ccc(Cl)cc1)C1CCCN1C(=O)C1CCCO1 | {
"ESOL (logS)": -5.466618400000001,
"LogP": 2.6927000000000003,
"Molecular Weight": 307.7770000000001,
"QED": 0.8066636277309764
} | C16H18ClNO3 | ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CCNC(=O)C1(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CCC1 | {
"ESOL (logS)": -7.6770216000000016,
"LogP": 3.6358000000000024,
"Molecular Weight": 340.3980000000001,
"QED": 0.8730104165589484
} | C20H21FN2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccc([... |
CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@@H](c2ccc(C(F)(F)F)cc2)C1 | {
"ESOL (logS)": -4.7933372,
"LogP": 2.4058,
"Molecular Weight": 358.336,
"QED": 0.814095389623867
} | C17H19F3NO4- | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[6*]C(=O)[O-]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[6*]C(=O)[O-]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1C[C@@H]([15*])[C@@H]([15*])C... |
CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccccc3Br)cc2)[C@H]1C(=O)NO | {
"ESOL (logS)": -8.55981,
"LogP": 2.6836,
"Molecular Weight": 513.4100000000002,
"QED": 0.4042774328654666
} | C21H25BrN2O6S | ['[5*]N1C[C@H](O)CC(C)(C)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Br', '[6*]C(=O)NO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C[C@H](O)CC(C)(C)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1C[C@H](O)CC(C)(C)[C@@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
NC(=O)C1CCCN1C(=O)CCc1cccc(F)c1 | {
"ESOL (logS)": -5.018457999999999,
"LogP": 1.2345999999999995,
"Molecular Weight": 264.29999999999995,
"QED": 0.8887686465652556
} | C14H17FN2O2 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC(C)n1c(-c2cccc(N)c2)nc2cc(N)ccc21 | {
"ESOL (logS)": -4.7479756,
"LogP": 3.4486000000000008,
"Molecular Weight": 266.348,
"QED": 0.6978597745168053
} | C16H18N4 | ['[8*]C(C)C', '[9*]n1c([14*])nc2cc(N)ccc21', '[16*]c1cccc(N)c1'] | [['[8*]C(C)C', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(N)ccc21', '[16*]c1cccc(N)c1', ['14', '16']]] |
NNC(=O)NC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -2.258319599999999,
"LogP": 1.1280999999999992,
"Molecular Weight": 209.29299999999995,
"QED": 0.344094059639115
} | C11H19N3O | ['[1*]C(=O)NN', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)NN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']]] |
O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(O)c12 | {
"ESOL (logS)": -15.459169600000001,
"LogP": 8.4206,
"Molecular Weight": 738.4180000000002,
"QED": 0.08487202002330767
} | C29H12F6N4O13 | ['[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F', '[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([N+](=O)[O-])c([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[8*]C(F)(F)F'... |
CCCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1 | {
"ESOL (logS)": -13.692094000000003,
"LogP": 3.702700000000002,
"Molecular Weight": 521.5150000000004,
"QED": 0.32616627926829656
} | C29H44BN5O3 | ['[8*]CCC', '[9*]n1nc([14*])nc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]CCC', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[... |
c1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1 | {
"ESOL (logS)": -4.282970000000001,
"LogP": 3.778100000000001,
"Molecular Weight": 245.28500000000003,
"QED": 0.5541805180060315
} | C16H11N3 | ['[14*]c1ccc2ccccc2n1', '[14*]c1nc2ccccc2[nH]1'] | [['[14*]c1ccc2ccccc2n1', '[14*]c1nc2ccccc2[nH]1', ['14', '14']]] |
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 | {
"ESOL (logS)": -11.506829000000003,
"LogP": 3.514700000000002,
"Molecular Weight": 503.6400000000003,
"QED": 0.5674267462882133
} | C26H34FN3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '... |
CNC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.7577776,
"LogP": 1.0843999999999996,
"Molecular Weight": 311.38800000000003,
"QED": 0.8960479853426427
} | C12H13N3O3S2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[14*]c1nccs1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nccs1', ['5', '14']]] |
Cc1ccc(NC(=O)N2Cc3ccccc3CC2C(N)=O)cc1 | {
"ESOL (logS)": -4.5107333999999994,
"LogP": 2.43912,
"Molecular Weight": 309.369,
"QED": 0.8937503317837526
} | C18H19N3O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccccc2CC1[13*]', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']]] |
CO[C@@H]1[C@@H](OC)N(S(=O)(=O)c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -7.3736104000000005,
"LogP": 1.4467999999999999,
"Molecular Weight": 426.47200000000015,
"QED": 0.6873501404538754
} | C17H18N2O7S2 | ['[3*]OC', '[13*][C@@H]1[C@@H]([13*])N(S(=O)(=O)c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1', '[3*]OC'] | [['[3*]OC', '[13*][C@@H]1[C@@H]([13*])N(S(=O)(=O)c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1', ['3', '13']], ['[3*]OC', '[13*][C@@H]1[C@@H]([13*])N(S(=O)(=O)c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1', ['3', '13']]] |
Cc1nccn1-c1ccc(CNC(=O)C(=O)Nc2cc(F)cc(F)c2)cc1F | {
"ESOL (logS)": -6.6091034,
"LogP": 2.85292,
"Molecular Weight": 388.34900000000005,
"QED": 0.6751830697625492
} | C19H15F3N4O2 | ['[9*]n1ccnc1C', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[9*]n1ccnc1C', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
CCCCCCCCCCCCCCCC(=O)O[C@@H](CF)COP(=O)(O)O | {
"ESOL (logS)": -19.500098800000004,
"LogP": 5.458300000000007,
"Molecular Weight": 412.47900000000004,
"QED": 0.16625581270141318
} | C19H38FO6P | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]C[C@@H]([4*])CF', '[3*]OP(=O)(O)O'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])CF', ['3', '4']], ['[3*]OP(=O)(O)O', '[4*]C[C@@H]([4*])CF', ['3', '4']]] |
Cc1ccc(CN(Cc2ccco2)C(=O)Cn2ccccc2=O)s1 | {
"ESOL (logS)": -7.988342600000001,
"LogP": 3.0402200000000015,
"Molecular Weight": 342.4200000000001,
"QED": 0.6917633994284123
} | C18H18N2O3S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)c1nc(N(C)C)nc(N2CC(CO)C2)n1 | {
"ESOL (logS)": -4.204655799999999,
"LogP": 0.4894999999999999,
"Molecular Weight": 251.33399999999997,
"QED": 0.8398765529435278
} | C12H21N5O | ['[8*]C(C)C', '[14*]c1nc([14*])nc([14*])n1', '[5*]N(C)C', '[5*]N1CC([15*])C1', '[8*]CO'] | [['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CC([15*])C1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nc([14*])nc([14*])n1', ['8', '14']], ['[8*]CO', '[5*]N1CC([15*])C1', ['8', '15']]] |
CCCC(=O)NCc1nc2ccccc2n1CC(=O)NC1CC1 | {
"ESOL (logS)": -7.663867799999999,
"LogP": 1.7311999999999999,
"Molecular Weight": 314.38900000000007,
"QED": 0.8169917191844718
} | C17H22N4O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CCOc1ccc(C(=O)NCCNC(=O)c2ccc(F)cc2)cn1 | {
"ESOL (logS)": -7.7992474,
"LogP": 1.7791999999999997,
"Molecular Weight": 331.347,
"QED": 0.7580424954904267
} | C17H18FN3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[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*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[1... |
CCCN(CCC)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3 | {
"ESOL (logS)": -8.466017400000002,
"LogP": 1.5242,
"Molecular Weight": 345.4470000000002,
"QED": 0.5793997190278259
} | C18H27N5O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3', ['5', '14']]] |
COc1ccc(N2C(=O)C3c4[nH]c5cccc(Cl)c5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | {
"ESOL (logS)": -8.297893200000004,
"LogP": 6.662700000000005,
"Molecular Weight": 491.03100000000035,
"QED": 0.4082159614310106
} | C29H31ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C2c3[nH]c4cccc(Cl)c4c3C3CCC([15*])CC3C2C1=O', '[8*]C(C)(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)(C)C', '[10*]N1C(=O)C2c3[nH]c4cccc(Cl)c4c3C3CCC([15*])CC3C2C1=O', ['8', '15']], ['[10*]N1C(=O)C2c3[nH]c4cccc(Cl)c4c3C3CCC([15*])CC3C2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCC1CN(C)c2ccccc2CN1S(=O)(=O)c1cnn(CC)c1 | {
"ESOL (logS)": -6.093575400000001,
"LogP": 2.3223000000000003,
"Molecular Weight": 348.4720000000001,
"QED": 0.8507853909415133
} | C17H24N4O2S | ['[8*]CC', '[5*]N1Cc2ccccc2N(C)CC1[13*]', '[9*]n1cc(S([12*])(=O)=O)cn1', '[8*]CC'] | [['[5*]N1Cc2ccccc2N(C)CC1[13*]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']], ['[8*]CC', '[5*]N1Cc2ccccc2N(C)CC1[13*]', ['8', '13']]] |
CSc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -3.51782,
"LogP": 1.812,
"Molecular Weight": 202.29999999999998,
"QED": 0.6858890145386441
} | C8H10O2S2 | ['[11*]SC', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[11*]SC', '[16*]c1ccc(S(C)(=O)=O)cc1', ['11', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)NC(C)CCC2CCCC2)cc1 | {
"ESOL (logS)": -8.856318600000002,
"LogP": 3.2822000000000022,
"Molecular Weight": 338.4730000000001,
"QED": 0.8009060327231137
} | C17H26N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C(C)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCC1CN(C(=O)CCc2nc(-c3ccccc3)no2)CCO1 | {
"ESOL (logS)": -6.618470600000001,
"LogP": 2.3066000000000004,
"Molecular Weight": 315.37300000000016,
"QED": 0.846661896725563
} | C17H21N3O3 | ['[8*]CC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[8*]CC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccccc1-c1cc(C(=O)Nc2ccc(C(C)=O)cc2)no1 | {
"ESOL (logS)": -7.626564400000001,
"LogP": 3.805100000000002,
"Molecular Weight": 336.34700000000004,
"QED": 0.7166518713711681
} | C19H16N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Nc1nc(O)c2c(n1)NCC(CCCc1ccccc1)=N2 | {
"ESOL (logS)": -5.4024160000000006,
"LogP": 2.2853000000000003,
"Molecular Weight": 283.3349999999999,
"QED": 0.799590099117105
} | C15H17N5O | ['[8*]CCCC1=Nc2c(O)nc(N)nc2NC1', '[16*]c1ccccc1'] | [['[8*]CCCC1=Nc2c(O)nc(N)nc2NC1', '[16*]c1ccccc1', ['8', '16']]] |
N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 | {
"ESOL (logS)": -8.951734400000001,
"LogP": 1.3850799999999999,
"Molecular Weight": 448.5700000000002,
"QED": 0.6533171698267369
} | C20H24N4O4S2 | ['[4*]CCC#N', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(S([12*])(=O)=O)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=S(=O)(NCCCn1cccc1)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -7.4470920000000005,
"LogP": 2.2705,
"Molecular Weight": 333.33500000000004,
"QED": 0.8250103801178377
} | C13H14F3N3O2S | ['[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccc1', '[8*]C(F)(F)F'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1cccc1', ['8', '9']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['8', '14']]] |
Cc1ccc(-n2nc(CO)c(C(=O)NCCCc3ccccc3)n2)cc1C | {
"ESOL (logS)": -8.543179,
"LogP": 2.739040000000001,
"Molecular Weight": 364.44900000000007,
"QED": 0.6319166794310066
} | C21H24N4O2 | ['[16*]c1ccc(C)c(C)c1', '[9*]n1nc([14*])c([14*])n1', '[8*]CO', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[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']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])c([14*])n1', '[16*]c1ccc(C)c(C)c1', ['9', '16']]] |
CC(Cn1cc(Br)cn1)C(=O)N1CCOCC1 | {
"ESOL (logS)": -4.3879814,
"LogP": 1.1404999999999996,
"Molecular Weight": 302.17200000000014,
"QED": 0.8410641320676499
} | C11H16BrN3O2 | ['[1*]C(=O)C(C)C[8*]', '[9*]n1cc(Br)cn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C(C)C[8*]', '[9*]n1cc(Br)cn1', ['8', '9']]] |
Cc1ccc(CC(=O)NC2CCCN(Cc3ccccc3)C2=O)s1 | {
"ESOL (logS)": -7.230321400000001,
"LogP": 2.9064200000000016,
"Molecular Weight": 342.46400000000006,
"QED": 0.9081930669320337
} | C19H22N2O2S | ['[14*]c1ccc(C)s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3cc4ccccc4cc3c2=O)cc1 | {
"ESOL (logS)": -11.015012600000002,
"LogP": 3.733500000000002,
"Molecular Weight": 606.5980000000002,
"QED": 0.08585928273141541
} | C26H18N6O8S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[9*]n1c([14*])nc2cc3ccccc3cc2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['5', '16']], ['[9*]n1c([14*])nc2cc3ccccc3cc2c1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2cc3ccccc3cc2c1=O', ['11', '14']]] |
Cc1ccc(CNCc2nc(N)nc(Nc3ccccc3C)n2)cc1 | {
"ESOL (logS)": -7.7149926,
"LogP": 3.1040400000000012,
"Molecular Weight": 334.4270000000001,
"QED": 0.6417652661693475
} | C19H22N6 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)... | {
"ESOL (logS)": -52.91734840000004,
"LogP": -4.783899999999921,
"Molecular Weight": 2070.516999999999,
"QED": 0.02521922072791621
} | C98H160N26O23 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]',... |
CC(NC(=O)CNC(=O)OC(C)(C)C)c1nc(C(C)(C)C)cs1 | {
"ESOL (logS)": -6.434932400000001,
"LogP": 3.142500000000001,
"Molecular Weight": 341.47700000000003,
"QED": 0.8814508924515393
} | C16H27N3O3S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], [... |
COc1c(O)c(OC)c2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O | {
"ESOL (logS)": -5.947609600000001,
"LogP": 2.6026000000000002,
"Molecular Weight": 360.31800000000015,
"QED": 0.6495944582933124
} | C18H16O8 | ['[3*]OC', '[14*]c1oc2c([16*])c(O)c([16*])c(O)c2c(=O)c1[16*]', '[3*]OC', '[16*]c1ccc(O)cc1', '[3*]OC'] | [['[3*]OC', '[14*]c1oc2c([16*])c(O)c([16*])c(O)c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2c([16*])c(O)c([16*])c(O)c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2c([16*])c(O)c([16*])c(O)c2c(=O)c1[16*]', ['3', '16']], ['[14*]c1oc2c([16*])c(O)c([16*])c(O)c2c(=O)c1[16*]', '[16*]c1ccc(O)cc1', ['14', '16']]] |
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