smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc2[nH]cc(CCC(=O)NCc3csc(=O)[nH]3)c2c1 | {
"ESOL (logS)": -6.658793200000001,
"LogP": 2.4751200000000004,
"Molecular Weight": 315.398,
"QED": 0.6761779263659399
} | C16H17N3O2S | ['[16*]c1c[nH]c2ccc(C)cc12', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(=O)[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(=O)[nH]1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccc(C)cc12', ['8', '16']]] |
O=C1Nc2ccccc2/C1=N/Nc1ccc(O)cc1 | {
"ESOL (logS)": -3.7893332,
"LogP": 2.1605,
"Molecular Weight": 253.261,
"QED": 0.5668776347819923
} | C14H11N3O2 | ['O=C1Nc2ccccc2/C1=N/Nc1ccc(O)cc1'] | [] |
Clc1ccc(Nc2nnc(Cc3ccncc3)c3cccnc23)cc1 | {
"ESOL (logS)": -7.337203800000002,
"LogP": 4.407600000000002,
"Molecular Weight": 347.8090000000001,
"QED": 0.5921587973534918
} | C19H14ClN5 | ['[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1nnc([14*])c2ncccc12', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[14*]c1nnc([14*])c2ncccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])c2ncccc12', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1cc(C)c(C#N)c(SCc2n[nH]c(=O)[nH]2)n1 | {
"ESOL (logS)": -4.020628599999999,
"LogP": 1.2738199999999997,
"Molecular Weight": 261.31,
"QED": 0.8107079687717337
} | C11H11N5OS | ['[14*]c1nc(C)cc(C)c1C#N', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N', ['11', '14']]] |
Cc1noc(C)c1CC(=O)Nc1cccc(CN2CCCC2=O)c1 | {
"ESOL (logS)": -6.874656000000002,
"LogP": 2.595040000000001,
"Molecular Weight": 327.3840000000002,
"QED": 0.9156907276368579
} | C18H21N3O3 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(NCc1ccc(O)cc1)NCc1ccccc1-n1ccnc1 | {
"ESOL (logS)": -6.700380600000001,
"LogP": 2.577300000000001,
"Molecular Weight": 322.368,
"QED": 0.6753233220203374
} | C18H18N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
C/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1C | {
"ESOL (logS)": -4.6846402000000005,
"LogP": 2.4178200000000007,
"Molecular Weight": 220.22799999999998,
"QED": 0.4826633493258417
} | C11H12N2O3 | ['[7*]=CC', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1C', ['5', '16']], ['[7*]=CC', '[1*]C(=O)C=[7*]', ['7', '7']]] |
COc1ccc(C)cc1C(C)NC(=O)N1CCC(CO)CC1 | {
"ESOL (logS)": -5.9311848000000005,
"LogP": 2.4785200000000005,
"Molecular Weight": 306.4060000000001,
"QED": 0.8981195731716548
} | C17H26N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
c1csc(-c2cnc3c(c2)[nH]c2ccccc23)c1 | {
"ESOL (logS)": -4.734119200000001,
"LogP": 4.444600000000002,
"Molecular Weight": 250.32600000000002,
"QED": 0.5311162933830738
} | C15H10N2S | ['[14*]c1cccs1', '[16*]c1cnc2c(c1)[nH]c1ccccc12'] | [['[14*]c1cccs1', '[16*]c1cnc2c(c1)[nH]c1ccccc12', ['14', '16']]] |
CC(NC(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -7.3375024000000035,
"LogP": 5.024200000000005,
"Molecular Weight": 372.6220000000002,
"QED": 0.6799570468613398
} | C23H36N2S | ['[4*]C([8*])C', '[5*]NC(=S)N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[4*]C([8*])C', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[4*]C([8*])C', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CC(C)C(=O)N1CCCC1C(=O)OC(C)c1cc(F)ccc1F | {
"ESOL (logS)": -6.645281000000001,
"LogP": 3.216000000000002,
"Molecular Weight": 325.355,
"QED": 0.7986909408091152
} | C17H21F2NO3 | ['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])C', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C([8*])C', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
COc1ccc(/C=N/NC(=O)CCn2nc(C)cc2C)cc1 | {
"ESOL (logS)": -7.0370766,
"LogP": 2.04894,
"Molecular Weight": 300.362,
"QED": 0.6555160559454307
} | C16H20N4O2 | ['[3*]OC', '[8*]CCC(=O)N/N=C/c1ccc([16*])cc1', '[9*]n1nc(C)cc1C'] | [['[3*]OC', '[8*]CCC(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[8*]CCC(=O)N/N=C/c1ccc([16*])cc1', '[9*]n1nc(C)cc1C', ['8', '9']]] |
c1ccc(Cn2cc(NCc3cc[nH]n3)cn2)cc1 | {
"ESOL (logS)": -6.1424738,
"LogP": 2.2666000000000004,
"Molecular Weight": 253.30900000000003,
"QED": 0.732990886858551
} | C14H15N5 | ['[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC1CCOC1)C(=O)c1c[nH]nc1-c1ccccc1F | {
"ESOL (logS)": -5.880998400000001,
"LogP": 2.324300000000001,
"Molecular Weight": 303.33700000000005,
"QED": 0.9427944429670577
} | C16H18FN3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F', ['14', '16']]] |
c1ccc(CCNc2ncccn2)nc1 | {
"ESOL (logS)": -4.673025,
"LogP": 1.5261999999999998,
"Molecular Weight": 200.24500000000003,
"QED": 0.8126796300840123
} | C11H12N4 | ['[14*]c1ccccn1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc2[nH]c(C(=O)NC[C@H]3CCCO3)cc2c1 | {
"ESOL (logS)": -5.484523,
"LogP": 2.0853,
"Molecular Weight": 274.32,
"QED": 0.896955701786258
} | C15H18N2O3 | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
Cc1ccc(N2CCCN(C(=O)c3ccc[nH]c3=O)CC2)nn1 | {
"ESOL (logS)": -3.387104800000001,
"LogP": 0.8258199999999998,
"Molecular Weight": 313.36100000000016,
"QED": 0.8876626136874644
} | C16H19N5O2 | ['[14*]c1ccc(C)nn1', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']]] |
CCCCn1nc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)ccc1=O | {
"ESOL (logS)": -7.809645000000001,
"LogP": 2.8481000000000014,
"Molecular Weight": 354.4100000000001,
"QED": 0.6361039847180241
} | C19H22N4O3 | ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[4*][C@H]([8*])C', '[14*]c1nc2ccccc2n1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*][C@H]([8*])C', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
Cc1cc(C)c(NC(=O)Cn2c(C)nn(C(C)(C)C)c2=O)c(C)c1 | {
"ESOL (logS)": -5.396151800000001,
"LogP": 2.672180000000001,
"Molecular Weight": 330.4320000000001,
"QED": 0.9405028076378303
} | C18H26N4O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)n([9*])c1=O', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n([9*])c1=O', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nc(C)n([9*])c1=O', ['8', '9']]] |
O=C(Nc1ccc2[nH]ncc2c1)c1cncn1-c1ccccc1 | {
"ESOL (logS)": -5.435182000000001,
"LogP": 3.0009000000000015,
"Molecular Weight": 303.32500000000005,
"QED": 0.6106414873099952
} | C17H13N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(CC(O)c1ccco1)NC(=O)NCc1nc2ccccc2s1 | {
"ESOL (logS)": -7.9100698000000005,
"LogP": 3.200700000000001,
"Molecular Weight": 345.42400000000004,
"QED": 0.640097352230503
} | C17H19N3O3S | ['[4*]C(C)CC([8*])O', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC([8*])O', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCOCCC(=O)N1CCc2[nH]c(-c3ccc(F)cc3F)nc2C1 | {
"ESOL (logS)": -7.034900800000001,
"LogP": 2.666200000000001,
"Molecular Weight": 335.35400000000004,
"QED": 0.8548559109785339
} | C17H19F2N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCc2[nH]c([14*])nc2C1', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCc2[nH]c([14*])nc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N1CCc2[nH]c([14*])nc2C1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
N#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1 | {
"ESOL (logS)": -5.781195400000003,
"LogP": 5.338080000000004,
"Molecular Weight": 317.77500000000003,
"QED": 0.6067593028225267
} | C20H12ClNO | ['N#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1'] | [] |
Cc1c(C(=O)Nc2ccc(F)c(-n3cccc3)c2)cnn1C | {
"ESOL (logS)": -5.413280800000001,
"LogP": 2.9106200000000007,
"Molecular Weight": 298.321,
"QED": 0.8080393784195999
} | C16H15FN4O | ['[16*]c1cnn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
O=C(O/N=C1\CCCC\C1=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.644394800000003,
"LogP": 4.765200000000004,
"Molecular Weight": 350.37400000000014,
"QED": 0.45187083732731265
} | C20H18N2O4 | ['[1*]C([6*])=O', '[3*]O/N=C1\\CCCCC1=[7*]', '[7*]=Cc1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O/N=C1\\CCCCC1=[7*]', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[3*]O/N=C1\\CCCCC1=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COC)cc21 | {
"ESOL (logS)": -6.5756456000000005,
"LogP": 2.2090999999999994,
"Molecular Weight": 318.3730000000001,
"QED": 0.8453042149894469
} | C17H22N2O4 | ['[16*]c1ccc2c(c1)N(CC=C)C(=O)C(C)(C)CO2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)N(CC=C)C(=O)C(C)(C)CO2', ['5', '16']]] |
C=C(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.458934600000003,
"LogP": 7.880100000000005,
"Molecular Weight": 487.8180000000002,
"QED": 0.2936065017589192
} | C24H21Cl3N4O | ['[9*]n1nc([14*])c(C(=C)C)c1[14*]', '[14*]c1nnc([14*])o1', '[8*]C(C)(C)C', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[9*]n1nc([14*])c(C(=C)C)c1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['9', '16']], ['[9*]n1nc([14*])c(C(=C)C)c1[14*]', '[14*]c1nnc([14*])o1', ['14', '14']], ['[9*]n1nc([14*])c(C(=C)C)c1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1ccc(CN(C)c2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 | {
"ESOL (logS)": -9.895185800000004,
"LogP": 5.181920000000004,
"Molecular Weight": 432.35100000000017,
"QED": 0.5831922485399675
} | C22H23Cl2N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1nc([14*])c(C)c(=O)[nH]1', '[8*]C([8*])C', '[16*]c1c(Cl)cccc1Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc([14*])c(C)c(=O)[nH]1', ['5', '14']], ['[8*]C([8*])C', '[14*]c1nc([14*])c(C)c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])C', '[16*]c1c(Cl)cccc1Cl', ['8',... |
Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2N)cc1 | {
"ESOL (logS)": -5.0537944,
"LogP": 2.5171200000000002,
"Molecular Weight": 280.324,
"QED": 0.8484974507396171
} | C13H13FN2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1cc(F)ccc1N'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1N', ['5', '16']]] |
CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C([O-])CNP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+].[Li+] | {
"ESOL (logS)": -6.4656869999999955,
"LogP": -7.20510000000001,
"Molecular Weight": 679.5000000000002,
"QED": 0.07326811703426887
} | C27H32Li2N5O11PS | ['[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc(O)cc1', '[6*]C(=O)O', '[5*]NCP(=O)([O-])NCC(=O)[O-]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[Li+]', '[Li+]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NCP(=O)([O-])NCC(=O)[O-]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1N2C(=O)[C@@H]([15*]... |
NC(=O)COc1ccccc1 | {
"ESOL (logS)": -3.1461639999999993,
"LogP": 0.5506999999999997,
"Molecular Weight": 151.165,
"QED": 0.6854365722336557
} | C8H9NO2 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
Cc1cc(SCC(N)=O)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 | {
"ESOL (logS)": -6.598108800000001,
"LogP": 3.243940000000001,
"Molecular Weight": 346.8430000000001,
"QED": 0.5810437796839658
} | C16H15ClN4OS | ['[14*]c1cc(C)nc2c([16*])c(C)nn12', '[11*]S[11*]', '[4*]CC(N)=O', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cc(C)nc2c([16*])c(C)nn12', ['11', '14']], ['[14*]c1cc(C)nc2c([16*])c(C)nn12', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CSc1ccc(CC(=O)Nc2cc(C)nn2-c2ccccc2)cc1 | {
"ESOL (logS)": -7.874984200000003,
"LogP": 4.083820000000003,
"Molecular Weight": 337.44800000000004,
"QED": 0.7135926940141337
} | C19H19N3OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Nc1cc(Nc2ccc(Br)cc2)nc(N)n1 | {
"ESOL (logS)": -3.8814728,
"LogP": 2.1471,
"Molecular Weight": 280.129,
"QED": 0.7837737221353172
} | C10H10BrN5 | ['[14*]c1cc(N)nc(N)n1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[5*]N[5*]', '[14*]c1cc(N)nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
COCCNC(=O)C(N)c1ccccc1OC(C)C | {
"ESOL (logS)": -7.0541202,
"LogP": 1.2362,
"Molecular Weight": 266.341,
"QED": 0.7281353952850363
} | C14H22N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CNCC1NCCc2c(OC)cc(Br)cc21 | {
"ESOL (logS)": -4.672403999999999,
"LogP": 1.8638999999999997,
"Molecular Weight": 285.185,
"QED": 0.8891493699070362
} | C12H17BrN2O | ['[5*]NC', '[4*]CC1NCCc2c([16*])cc(Br)cc21', '[3*]OC'] | [['[3*]OC', '[4*]CC1NCCc2c([16*])cc(Br)cc21', ['3', '16']], ['[4*]CC1NCCc2c([16*])cc(Br)cc21', '[5*]NC', ['4', '5']]] |
CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 | {
"ESOL (logS)": -5.5913402,
"LogP": 2.5299000000000014,
"Molecular Weight": 344.436,
"QED": 0.8596348845932468
} | C18H20N2O3S | ['[5*]N(C)C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCCc2ccccc21', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
Cc1ocnc1CNC(=O)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.679180000000001,
"LogP": 3.323520000000001,
"Molecular Weight": 299.252,
"QED": 0.9132323851247557
} | C13H12F3N3O2 | ['[14*]c1ncoc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncoc1C', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccccc1C(=O)Nc1onc2c1CC(C)CC2 | {
"ESOL (logS)": -5.433241200000001,
"LogP": 3.0603000000000016,
"Molecular Weight": 286.331,
"QED": 0.9414625290802471
} | C16H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1onc2c1CC(C)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1onc2c1CC(C)CC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc(OCCOc2cccc(O)c2)cc1 | {
"ESOL (logS)": -7.3647098,
"LogP": 2.858600000000001,
"Molecular Weight": 260.289,
"QED": 0.8112525419758632
} | C15H16O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(O)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(O)c1', ['3', '16']]] |
CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(C)C)[nH]n3)c2)ncn1 | {
"ESOL (logS)": -8.5717754,
"LogP": 3.869700000000001,
"Molecular Weight": 405.46200000000005,
"QED": 0.44918639796819443
} | C21H23N7O2 | ['[5*]NC', '[4*]C[8*]', '[14*]c1cc([14*])ncn1', '[3*]O[3*]', '[1*]C(=O)n1ccc2cc([16*])ccc21', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)C'] | [['[1*]C(=O)n1ccc2cc([16*])ccc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]O[3*]', '[1*]C(=O)n1ccc2cc([16*])ccc21', ['3', '16']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[... |
CC(C(=O)NCCc1cccs1)n1cncn1 | {
"ESOL (logS)": -5.489512400000001,
"LogP": 1.2594999999999998,
"Molecular Weight": 250.32700000000003,
"QED": 0.8687313233979111
} | C11H14N4OS | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[9*]n1cncn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1cncn1', ['8', '9']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2SC1.[Na+] | {
"ESOL (logS)": -0.4178954000000019,
"LogP": -4.697199999999997,
"Molecular Weight": 308.24700000000007,
"QED": 0.18283341496571237
} | C10H9N2NaO6S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2SC1', '[Na+]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2SC1', ['3', '4']]] |
CN(C)CCc1cn2c3c(cccc13)-c1ccccc1S2(=O)=O | {
"ESOL (logS)": -5.686374200000001,
"LogP": 2.9628000000000014,
"Molecular Weight": 326.4210000000001,
"QED": 0.5811717662497141
} | C18H18N2O2S | ['[5*]N(C)C', '[4*]CC[8*]', '[16*]c1cn2c3c(cccc13)-c1ccccc1S2(=O)=O'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cn2c3c(cccc13)-c1ccccc1S2(=O)=O', ['8', '16']]] |
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C | {
"ESOL (logS)": -13.189919200000002,
"LogP": 4.566400000000004,
"Molecular Weight": 742.756,
"QED": 0.18692331206051427
} | C37H52BrN5O6 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H](C(=O)NN(C[8*])CCC[8*])C(C)(C)C', '[13*][C@@H]1NC(=O)[C@]([15*])(O)Cc2ccc(cc2)C/C=C\\CNC1=O', '[8*]C(C)(C)C', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)NN(C[8*])CCC[8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[13*][C@@H]1NC(=O)[C@]([15*])(O)Cc2ccc(cc2)C/C=C\\CNC1=O', ['8', '13']], ['[4*][C@H](C(=O)NN(C[8*])CCC[8*])C(C)(C)C', '[13*][C@@H]1NC(=O)[C@]([15... |
CCc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1 | {
"ESOL (logS)": -6.827981399999999,
"LogP": 1.7009999999999998,
"Molecular Weight": 291.3469999999999,
"QED": 0.8102739989585428
} | C16H21NO4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16'... |
CN(Cc1ccccc1)C(=O)CN | {
"ESOL (logS)": -3.347387999999999,
"LogP": 0.6037,
"Molecular Weight": 178.23499999999993,
"QED": 0.7365177110447991
} | C10H14N2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)CN'] | [['[1*]C(=O)CN', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NS(=O)(=O)c1ccc2[nH]cc(Cc3ccc(Cl)cc3)c2c1 | {
"ESOL (logS)": -5.7124512,
"LogP": 3.0595000000000017,
"Molecular Weight": 320.801,
"QED": 0.7778197238750318
} | C15H13ClN2O2S | ['[16*]c1c[nH]c2ccc(S(N)(=O)=O)cc12', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[16*]c1c[nH]c2ccc(S(N)(=O)=O)cc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(C)C(=O)c1ccc(CNC(C(N)=O)c2ccccc2)cc1 | {
"ESOL (logS)": -6.954484999999999,
"LogP": 1.7046,
"Molecular Weight": 311.385,
"QED": 0.8524561295195647
} | C18H21N3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
CNS(=O)(=O)c1ccc(CNC(=O)NC(C)C(C)C)s1 | {
"ESOL (logS)": -6.7435393999999995,
"LogP": 1.4998999999999993,
"Molecular Weight": 319.45200000000006,
"QED": 0.7423540353586777
} | C12H21N3O3S2 | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(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']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']]] |
CCNC(=O)C(Cc1cccc(N)c1)c1ccccc1 | {
"ESOL (logS)": -6.660488000000001,
"LogP": 2.731200000000001,
"Molecular Weight": 268.36,
"QED": 0.8191991077246233
} | C17H20N2O | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(N)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
COc1ccc(N/C=C2\C(c3ccc(O)cc3)=Nc3ccccc3OC2c2cccc(OC)c2)cc1 | {
"ESOL (logS)": -10.914734600000005,
"LogP": 6.659900000000007,
"Molecular Weight": 478.5480000000002,
"QED": 0.32421810843156895
} | C30H26N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N/C=C1\\C(c2ccc(O)cc2)=Nc2ccccc2OC1[13*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N/C=C1\\C(c2ccc(O)cc2)=Nc2ccccc2OC1[13*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N/C=C1\\C(c2ccc(O)cc2)=Nc2ccccc2OC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
CCCC1CN(C(=O)CC(C)c2ccccc2OC)CCO1 | {
"ESOL (logS)": -8.001860600000002,
"LogP": 3.216300000000002,
"Molecular Weight": 305.4180000000001,
"QED": 0.8098098288251343
} | C18H27NO3 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)CC([8*])C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC([8*])C', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(CNC(=O)COC(=O)CCC2CCCCC2)cc1 | {
"ESOL (logS)": -9.5227666,
"LogP": 3.2151000000000014,
"Molecular Weight": 333.4280000000001,
"QED": 0.7420086539961633
} | C19H27NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[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']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8',... |
CCOc1ccc(NC(=O)N2CCCC2CN2CCOCC2)cn1 | {
"ESOL (logS)": -6.356948000000001,
"LogP": 1.8087999999999997,
"Molecular Weight": 334.4200000000001,
"QED": 0.8894250253630956
} | C17H26N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', ... |
CCC(=O)NCC(=O)NCCc1csc(-c2ccc(C)cc2)n1 | {
"ESOL (logS)": -8.1300888,
"LogP": 2.30342,
"Molecular Weight": 331.44100000000003,
"QED": 0.8176774444809188
} | C17H21N3O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cnc(NC(=O)c2ccc(-c3cnco3)cc2)s1 | {
"ESOL (logS)": -5.549090200000001,
"LogP": 3.3588200000000015,
"Molecular Weight": 285.32800000000003,
"QED": 0.8008517547907039
} | C14H11N3O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cnco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C)cc(CC2CC(=O)N(c3cc(C)ccc3C)C2=O)c1 | {
"ESOL (logS)": -6.467566400000002,
"LogP": 4.042480000000003,
"Molecular Weight": 321.4200000000001,
"QED": 0.8000851978176462
} | C21H23NO2 | ['[16*]c1cc(C)cc(C)c1', '[8*]C[8*]', '[10*]N1C(=O)CC([15*])C1=O', '[16*]c1cc(C)ccc1C'] | [['[8*]C[8*]', '[10*]N1C(=O)CC([15*])C1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1cc(C)ccc1C', ['10', '16']]] |
Cc1ccc(Oc2nc3ccsc3c3nnnn23)cc1 | {
"ESOL (logS)": -4.400432800000001,
"LogP": 2.834720000000001,
"Molecular Weight": 283.31600000000003,
"QED": 0.5656962206414448
} | C13H9N5OS | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[14*]c1nc2ccsc2c2nnnn12'] | [['[3*]O[3*]', '[14*]c1nc2ccsc2c2nnnn12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']]] |
CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1Cl | {
"ESOL (logS)": -6.6661692000000015,
"LogP": 2.688200000000001,
"Molecular Weight": 424.93600000000015,
"QED": 0.814743061362584
} | C22H25ClN6O | ['[8*]CC', '[14*]c1nc([14*])c(Cl)c([14*])n1', '[5*]N1C[C@H]2C(=O)N(C)C(N)=N[C@@]2([15*])C1', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[5*]N1C[C@H]2C(=O)N(C)C(N)=N[C@@]2([15*])C1', '[14*]c1nc([14*])c(Cl)c([14*])n1', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])c(Cl)c([14*])n1', ['8', '14']], ['[5*]N1C[C@H]2C(=O)N(C)C(N)=N[C@@]2([15*])C1', '[16*]c1ccccc1', ['13', '16']], ['[14*]c1nc([14*])c(Cl)c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1 | {
"ESOL (logS)": -8.966644400000002,
"LogP": 4.247100000000003,
"Molecular Weight": 441.4470000000001,
"QED": 0.3570232605319933
} | C24H19N5O4 | ['[5*]NC', '[9*]n1c([14*])nc2cccc([16*])c21', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1noc(O)n1'] | [['[5*]NC', '[9*]n1c([14*])nc2cccc([16*])c21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1c([14*])nc2cccc([16*])c21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cccc([16*])c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc(O)n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1',... |
CCC(C)NC(=O)COC(=O)c1cncc(Br)c1 | {
"ESOL (logS)": -6.3708634,
"LogP": 1.9155999999999997,
"Molecular Weight": 315.16700000000003,
"QED": 0.8430003708751992
} | C12H15BrN2O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1'] | [['[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']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
CCOP(=O)(OCC)C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C | {
"ESOL (logS)": -13.334678600000007,
"LogP": 6.891700000000007,
"Molecular Weight": 476.59800000000047,
"QED": 0.37952308176148347
} | C26H41N2O4P | ['[4*]CC', '[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[4*]CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['... |
CCOC(=O)c1cc(CC)sc1NC(=O)C(C)C | {
"ESOL (logS)": -6.821540200000001,
"LogP": 3.0817000000000014,
"Molecular Weight": 269.366,
"QED": 0.8356835447812625
} | C13H19NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', '[8*]CC', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[8*]CC', '[14*]c1cc([16*])c([14*])s1', ['8', '14']]] |
O[C@H](CSc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -9.669892800000003,
"LogP": 4.795400000000004,
"Molecular Weight": 445.93400000000014,
"QED": 0.6270166553985387
} | C21H23ClF3NO2S | ['[4*]CC(O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CC(O)C[4*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)c([16*])c1', ['15', '16']]] |
CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -4.9875750000000005,
"LogP": 2.4926000000000013,
"Molecular Weight": 272.135,
"QED": 0.9334433808200793
} | C11H11Cl2N3O | ['[8*]CC([8*])(C)O', '[9*]n1cncn1', '[16*]c1ccc(Cl)cc1Cl'] | [['[8*]CC([8*])(C)O', '[9*]n1cncn1', ['8', '9']], ['[8*]CC([8*])(C)O', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
C#CCN(Cc1cccc(C)n1)S(=O)(=O)CCC=C | {
"ESOL (logS)": -7.638542999999999,
"LogP": 1.73112,
"Molecular Weight": 278.37699999999995,
"QED": 0.5635933589323047
} | C14H18N2O2S | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccc(C)n1', '[12*]S(=O)(=O)CCC=C'] | [['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CCC=C', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
Cc1ccc2cc(C(=O)NCC(=O)Nc3cccc(F)c3)[nH]c2c1 | {
"ESOL (logS)": -6.366996200000001,
"LogP": 2.9839200000000012,
"Molecular Weight": 325.343,
"QED": 0.6897363813391599
} | C18H16FN3O2 | ['[14*]c1cc2ccc(C)cc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(C)cc2[nH]1', ['6', '14']]] |
O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1 | {
"ESOL (logS)": -11.035884800000002,
"LogP": 2.794200000000002,
"Molecular Weight": 413.4740000000001,
"QED": 0.23999126457901457
} | C22H27N3O5 | ['[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[15*]C1CCCC1', '[5*]NCN[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C(=O)[C@H](C[8*])CN(O)C=O', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CN(Cc1cccnc1)C(=O)c1cc(-c2cccc(Cl)c2)no1 | {
"ESOL (logS)": -6.875366200000001,
"LogP": 3.662200000000002,
"Molecular Weight": 327.771,
"QED": 0.7333811675459546
} | C17H14ClN3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(Oc1cccc2ccccc12)C(=O)N1CCNCC1 | {
"ESOL (logS)": -4.8435328,
"LogP": 2.0389,
"Molecular Weight": 284.35900000000004,
"QED": 0.9375448313061554
} | C17H20N2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc2ccccc12', '[5*]N1CCNCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCNCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']]] |
Cc1nn2cccnc2c1C(=O)NCc1ccc(NC(N)=O)cc1 | {
"ESOL (logS)": -5.2016744,
"LogP": 1.4583199999999998,
"Molecular Weight": 324.34400000000005,
"QED": 0.6736389122983144
} | C16H16N6O2 | ['[16*]c1c(C)nn2cccnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2cccnc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C(C)(O)C#Cc2cccc(-c3c[nH]c4cnc(N)nc34)c2)no1 | {
"ESOL (logS)": -4.694725400000001,
"LogP": 2.76272,
"Molecular Weight": 359.3890000000001,
"QED": 0.4742856823379933
} | C20H17N5O2 | ['[14*]c1cc(C)on1', '[8*]C(C)(O)C#Cc1cccc([16*])c1', '[16*]c1c[nH]c2cnc(N)nc12'] | [['[8*]C(C)(O)C#Cc1cccc([16*])c1', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]C(C)(O)C#Cc1cccc([16*])c1', '[16*]c1c[nH]c2cnc(N)nc12', ['16', '16']]] |
CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2 | {
"ESOL (logS)": -6.994699400000002,
"LogP": 2.37474,
"Molecular Weight": 358.4860000000001,
"QED": 0.8217895028136321
} | C20H30N4O2 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([10*])C2=O', '[1*]C(=O)CC[8*]', '[14*]c1n[nH]c(C)c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([10*])C2=O', ['1', '5']], ['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([10*])C2=O', ['8', '10']], ['[1*]C(=O)CC[8*]', '[14*]c1n[nH]c(C)c1C', ['8', '14']]] |
COc1ccnc(NC(=O)c2cc(NC(=O)C(C)C)ccc2Cl)c1 | {
"ESOL (logS)": -7.562324400000001,
"LogP": 3.5904000000000016,
"Molecular Weight": 347.802,
"QED": 0.8656980285679653
} | C17H18ClN3O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CNc1ccc(CSc2ncnc3nc[nH]c23)cn1 | {
"ESOL (logS)": -5.272086399999999,
"LogP": 2.0818999999999996,
"Molecular Weight": 272.33700000000005,
"QED": 0.5589523941960293
} | C12H12N6S | ['[5*]NC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncnc2nc[nH]c12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]NC', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncnc2nc[nH]c12', ['11', '14']]] |
CC(C)(C)n1nnnc1C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O | {
"ESOL (logS)": -7.488016800000003,
"LogP": 4.388700000000003,
"Molecular Weight": 493.40900000000033,
"QED": 0.45937102318746137
} | C24H25BrN6O | ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', '[8*]C([8*])[8*]', '[16*]c1ccc(Br)cc1', '[10*]N1CCc2c([nH]c3ccccc23)CC1=O'] | [['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C([8*])[8*]', '[10*]N1CCc2c([nH]c3ccccc23)CC1=O', ['8', '10']], ['[8*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C([8*])[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1ccncc1NC(=O)NCCCC(=O)NC1CC1 | {
"ESOL (logS)": -6.586609599999999,
"LogP": 1.5703199999999997,
"Molecular Weight": 276.34000000000003,
"QED": 0.6896099903424148
} | C14H20N4O2 | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCOc1ncccc1CNC(=O)N1CCC[C@H](OC)C1 | {
"ESOL (logS)": -6.1633164,
"LogP": 1.8006999999999997,
"Molecular Weight": 293.367,
"QED": 0.8988920940576572
} | C15H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[5*]N1CCC[C@H]([15*])C1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['... |
CCOC(=O)COc1ccc(C(=O)C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl.Cl | {
"ESOL (logS)": -10.294630600000001,
"LogP": 3.587000000000002,
"Molecular Weight": 462.71300000000014,
"QED": 0.34971389906864037
} | C19H18Cl3NO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', '[6*]C(=O)C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[8*]CN', 'Cl'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', ['3', '16']], ['[6*]C(=O)C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1Cl', ['6', '16']], ['[6*]C(=O)C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[... |
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl | {
"ESOL (logS)": -8.482277400000003,
"LogP": 3.856700000000002,
"Molecular Weight": 469.1220000000002,
"QED": 0.30240460483863085
} | C18H12BrCl2N3O3 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C(=O)C(=O)N/N=C/c1cc(Br)ccc1[16*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C(=O)N/N=C/c1cc(Br)ccc1[16*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C(=O)N/N=C/c1cc(Br)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']]] |
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2c1ccc(O)c2CN1CCOCC1 | {
"ESOL (logS)": -6.374450400000002,
"LogP": 2.748800000000001,
"Molecular Weight": 382.37200000000024,
"QED": 0.49268828280163735
} | C20H18N2O6 | ['[7*]=C1Oc2c(ccc(O)c2[16*])C1=O', '[7*]=Cc1ccc([N+](=O)[O-])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[7*]=C1Oc2c(ccc(O)c2[16*])C1=O', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']], ['[4*]C[8*]', '[7*]=C1Oc2c(ccc(O)c2[16*])C1=O', ['8', '16']]] |
Cc1cc(Br)ccc1C(=O)NCCNc1cnccn1 | {
"ESOL (logS)": -6.7276056,
"LogP": 2.3894200000000003,
"Molecular Weight": 335.20500000000004,
"QED": 0.8236799130698845
} | C14H15BrN4O | ['[16*]c1ccc(Br)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1C', ['6', '16']]] |
O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -8.770541600000001,
"LogP": 1.4161,
"Molecular Weight": 394.9030000000003,
"QED": 0.6770823362894153
} | C19H27ClN4O3 | ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccccc1-c1nc(CCc2cccc(OCC(=O)O)c2)oc1-c1ccccc1C | {
"ESOL (logS)": -11.781145200000005,
"LogP": 5.874040000000005,
"Molecular Weight": 427.50000000000017,
"QED": 0.38044787930302226
} | C27H25NO4 | ['[16*]c1ccccc1C', '[14*]c1nc([14*])c([14*])o1', '[8*]CC[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(=O)O', '[16*]c1ccccc1C'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1C', ['14', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1C', ... |
COCCOC(=O)C(C)N1C(=O)C(C)Oc2ccc(C(C)=O)cc21 | {
"ESOL (logS)": -6.9593632,
"LogP": 1.5811999999999997,
"Molecular Weight": 335.3560000000001,
"QED": 0.44589965530816655
} | C17H21NO6 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C(C)N1C(=O)C(C)Oc2ccc([16*])cc21', '[6*]C(C)=O'] | [['[1*]C(=O)C(C)N1C(=O)C(C)Oc2ccc([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[6*]C(C)=O', '[1*]C(=O)C(C)N1C(=O)C(C)Oc2ccc([16*])cc21', ['6', '16']]] |
CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)c1ccc(C#N)cn1 | {
"ESOL (logS)": -7.185155000000002,
"LogP": 2.881780000000002,
"Molecular Weight": 348.32800000000003,
"QED": 0.9020848922466493
} | C17H15F3N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[14*]c1ccc(C#N)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1 | {
"ESOL (logS)": -7.539627600000001,
"LogP": 0.7903000000000004,
"Molecular Weight": 530.6030000000002,
"QED": 0.5395747441541666
} | C25H30N4O7S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N1CCOCC1'] | [['[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1cc([C@@H]2OC(c3ccccc3I)=NN2C(C)=O)cc(OC)c1OC | {
"ESOL (logS)": -8.374441800000003,
"LogP": 3.5561000000000025,
"Molecular Weight": 482.2740000000002,
"QED": 0.6103149818031538
} | C19H19IN2O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[13*][C@@H]1OC(c2ccccc2I)=NN1C(C)=O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[13*][C@@H]1OC(c2ccccc2I)=NN1C(C)=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['13', '16']]] |
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c(cc(O)c4ncccc43)c2=O)cc1 | {
"ESOL (logS)": -9.878197400000003,
"LogP": 3.6091200000000017,
"Molecular Weight": 544.5890000000003,
"QED": 0.22860830379165262
} | C28H24N4O6S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(O)c3ncccc3c21', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(O)c3ncccc3c21', ['6', '16']], ['[8*]CCO', '[9*]n1cc([16*])c(=O)... |
Cc1ccc(N2CCC(C(=O)N3CCN(CCO)CC3)C2=O)cc1C | {
"ESOL (logS)": -5.111235800000001,
"LogP": 0.7928400000000002,
"Molecular Weight": 345.44300000000015,
"QED": 0.8198886525692962
} | C19H27N3O3 | ['[16*]c1ccc(C)c(C)c1', '[10*]N1CCC([15*])C1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(C)c(C)c1', ['10', '16']]] |
Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -8.352473000000005,
"LogP": 4.483400000000004,
"Molecular Weight": 384.5050000000003,
"QED": 0.43148896698591305
} | C20H24N4O2S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C12CC3CC(CC(C3)C1)C2', ['14', '15']]] |
O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1 | {
"ESOL (logS)": -10.863881800000003,
"LogP": 5.250600000000004,
"Molecular Weight": 483.5490000000002,
"QED": 0.32922826784637604
} | C27H21N3O4S | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[12*]S(=O)(=O)c1cccc([16*])c1', '[9*]n1cc([16*])cn1', [... |
CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(CN)CC4)cccc2-3)cc1 | {
"ESOL (logS)": -8.395988200000001,
"LogP": 2.963300000000001,
"Molecular Weight": 458.56600000000026,
"QED": 0.41009839305157614
} | C26H30N6O2 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[8*]CN'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', ['5', '16']], ['[8*]CN', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', '[16*]... |
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@@]13C=C[C@@](C)(OO1)[C@H]23 | {
"ESOL (logS)": -4.2358970000000005,
"LogP": 1.7622,
"Molecular Weight": 376.4050000000001,
"QED": 0.33979850571840875
} | C20H24O7 | ['[15*][C@H]1C[C@@](C)(O)[C@@]23C=C[C@@](C)(OO2)[C@@H]3[C@H]2OC(=O)C(=C)[C@H]21', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@@](C)(O)[C@@]23C=C[C@@](C)(OO2)[C@@H]3[C@H]2OC(=O)C(=C)[C@H]21', ['3', '15']], ['[1*]C(=O)C(=[7*])C', '[7*]=CC', ['7', '7']]] |
Cc1coc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1 | {
"ESOL (logS)": -9.284557000000001,
"LogP": 4.571300000000003,
"Molecular Weight": 438.49000000000007,
"QED": 0.4682343972551441
} | C20H14N4O4S2 | ['[14*]c1nc(C)co1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[14*]c1nc(C)co1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C)n(CC2CCCN2C(=O)c2nccc3ccccc23)n1 | {
"ESOL (logS)": -5.981774800000001,
"LogP": 3.352940000000002,
"Molecular Weight": 334.42300000000006,
"QED": 0.7379073828407068
} | C20H22N4O | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1nccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2ccccc12', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
COc1cc(-c2cccnc2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12 | {
"ESOL (logS)": -9.747173000000002,
"LogP": 4.7638000000000025,
"Molecular Weight": 493.54500000000013,
"QED": 0.3632629164154799
} | C23H16FN5O3S2 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cccnc1', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1nncs1'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[16*]c1cc([16*])c(F)cc1[16*]', ['14', '16']], ['[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cccnc1', ['16', '16']]] |
COc1cc(-c2nc(NCCc3cccnc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -14.555015400000002,
"LogP": 4.027800000000003,
"Molecular Weight": 529.5970000000003,
"QED": 0.24766251088892008
} | C29H31N5O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ... |
Cc1cc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)no1 | {
"ESOL (logS)": -5.881810400000001,
"LogP": 1.16332,
"Molecular Weight": 323.3740000000001,
"QED": 0.8912200468920548
} | C14H17N3O4S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
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