smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2cc(NCCO)ncn2)cc1 | {
"ESOL (logS)": -10.991253800000003,
"LogP": 4.553100000000003,
"Molecular Weight": 519.4840000000002,
"QED": 0.2500095522614942
} | C22H17F4N7O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(... |
CCCC(CCC)C(=O)Nc1ccc(CCC(=O)NO)cc1 | {
"ESOL (logS)": -10.069802200000002,
"LogP": 3.2795000000000014,
"Molecular Weight": 306.40599999999995,
"QED": 0.4837257747169521
} | C17H26N2O3 | ['[1*]C(=O)C(CCC)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(=O)NO'] | [['[1*]C(=O)C(CCC)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC(=O)NO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(NC(=O)c2c(C)noc2-c2snnc2C)cc1 | {
"ESOL (logS)": -6.254917000000001,
"LogP": 3.0708400000000013,
"Molecular Weight": 330.369,
"QED": 0.7904151312234158
} | C15H14N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', '[14*]c1snnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[14*]c1onc(C)c1[16*]', '[14*]c1snnc1C', ['14', '14']]] |
C[C@H](CSc1ccc(F)c(F)c1)/C(N)=N/O | {
"ESOL (logS)": -5.5337704,
"LogP": 2.4394,
"Molecular Weight": 246.28199999999995,
"QED": 0.28190137517908537
} | C10H12F2N2OS | ['[4*]C[C@@H](C)/C(N)=N/O', '[11*]S[11*]', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C[C@@H](C)/C(N)=N/O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', ['11', '16']]] |
O=C(NCc1nc2ccccc2[nH]1)c1ccc(OCC(F)F)nc1 | {
"ESOL (logS)": -7.539356,
"LogP": 2.5318000000000005,
"Molecular Weight": 332.31,
"QED": 0.7268476983441362
} | C16H14F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cc1nc(COc2ccc(C(=O)NC3CCc4ccccc43)cc2)no1 | {
"ESOL (logS)": -7.436039600000003,
"LogP": 3.3743200000000027,
"Molecular Weight": 349.39000000000004,
"QED": 0.7640144315906351
} | C20H19N3O3 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
NC[C@@H]1OC(c2ccc(I)cc2)Cc2c1ccc(O)c2O | {
"ESOL (logS)": -5.220920400000001,
"LogP": 3.016200000000002,
"Molecular Weight": 397.2120000000001,
"QED": 0.5381702963613649
} | C16H16INO3 | ['[13*]C1Cc2c(ccc(O)c2O)[C@H](CN)O1', '[16*]c1ccc(I)cc1'] | [['[13*]C1Cc2c(ccc(O)c2O)[C@H](CN)O1', '[16*]c1ccc(I)cc1', ['13', '16']]] |
CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3cccnc3)CN2)C1=O | {
"ESOL (logS)": -16.84197,
"LogP": 3.712200000000002,
"Molecular Weight": 691.8199999999999,
"QED": 0.19116816662364852
} | C38H47F2N5O5 | ['[8*]C(C)CC', '[10*]N1CCC([15*])([15*])C1=O', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C(=O)[C@@H]([8*])CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@@H]([8*])O', '[16*]c1cc(F)cc(F)c1', '[13*][C@H]1C[C@@H]([15*])CN1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1C[C@@H]([15*])CN1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[10*]N1CCC([15*])([15*])C1=O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@@H]([8*])O', '[5*]N[5*]', ['4', '5... |
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -7.846775000000001,
"LogP": 1.7307799999999998,
"Molecular Weight": 484.5780000000003,
"QED": 0.664562965883802
} | C24H28N4O5S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(CNC(=O)C1COc2ccccc2O1)CN1CCCC1=O | {
"ESOL (logS)": -5.9406056000000005,
"LogP": 1.2010999999999994,
"Molecular Weight": 318.37300000000016,
"QED": 0.8857097719896653
} | C17H22N2O4 | ['[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[4*]CC(C)C[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
Cc1ccc(C)c(OCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1 | {
"ESOL (logS)": -8.3896338,
"LogP": 2.0419399999999994,
"Molecular Weight": 410.5180000000002,
"QED": 0.6837038515058306
} | C23H30N4O3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[4*]CCC(=O)NNC(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC(=O)NNC(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CCC(=O)NNC(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CN1CCN(C(=O)c2csnn2)C(c2ccccc2)C1 | {
"ESOL (logS)": -3.8281412,
"LogP": 1.667,
"Molecular Weight": 288.37600000000003,
"QED": 0.843200753493953
} | C14H16N4OS | ['[5*]N1CCN(C)CC1[13*]', '[1*]C([6*])=O', '[14*]c1csnn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[5*]N1CCN(C)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)CC[C@]12C)C(=O)O | {
"ESOL (logS)": -10.769419200000009,
"LogP": 7.399700000000009,
"Molecular Weight": 456.7110000000003,
"QED": 0.3345815747050895
} | C30H48O3 | ['[7*]=C(C)C(=O)O', '[7*]=CCC[C@H]([8*])C', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)CC[C@]12C'] | [['[7*]=C(C)C(=O)O', '[7*]=CCC[C@H]([8*])C', ['7', '7']], ['[7*]=CCC[C@H]([8*])C', '[15*][C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)CC[C@]12C', ['8', '15']]] |
COC(=O)c1c(C)[nH]c(C)c1-c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.316315400000001,
"LogP": 2.9933400000000008,
"Molecular Weight": 274.276,
"QED": 0.5293325055560198
} | C14H14N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1c(C)[nH]c(C)c1[16*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c(C)c1[16*]', ['6', '16']], ['[16*]c1c(C)[nH]c(C)c1[16*]', '[16*]c1cccc([N+](=O)[O-])c1', ['16', '16']]] |
COc1ccc(NC(=O)C2CCCCC2)c(C#N)c1 | {
"ESOL (logS)": -5.3415686,
"LogP": 3.0856800000000018,
"Molecular Weight": 258.3209999999999,
"QED": 0.9057752553560947
} | C15H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
CCC(C)c1cc(C(=O)N2CCC(Nc3cccnc3)CC2)on1 | {
"ESOL (logS)": -7.259053200000002,
"LogP": 3.299800000000001,
"Molecular Weight": 328.4160000000001,
"QED": 0.9115998778105584
} | C18H24N4O2 | ['[8*]C(C)CC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C(C)CC', '[14*]c1cc([14*])on1', ['8', '14']]] |
CN(/N=C/c1cccc2cccnc12)c1ccc(Cl)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.270795000000002,
"LogP": 4.266700000000003,
"Molecular Weight": 340.7700000000001,
"QED": 0.4037673096717493
} | C17H13ClN4O2 | ['CN(/N=C/c1cccc2cccnc12)c1ccc(Cl)cc1[N+](=O)[O-]'] | [] |
Cc1cccnc1NC(=O)c1nc2nccc(C)n2n1 | {
"ESOL (logS)": -3.3960532000000003,
"LogP": 1.3884399999999997,
"Molecular Weight": 268.28000000000003,
"QED": 0.7587135976418439
} | C13H12N6O | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']]] |
Cc1cc(C)n(CC(=O)N/N=C/c2ccccn2)n1 | {
"ESOL (logS)": -4.657742600000001,
"LogP": 1.04524,
"Molecular Weight": 257.297,
"QED": 0.6568768373613004
} | C13H15N5O | ['[9*]n1nc(C)cc1C', '[8*]CC(=O)N/N=C/c1ccccn1'] | [['[8*]CC(=O)N/N=C/c1ccccn1', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CCOC(=O)c1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -6.5985616,
"LogP": 1.1196199999999998,
"Molecular Weight": 345.355,
"QED": 0.6774801148692705
} | C17H19N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O', ['8', '16']]] |
NC(=O)c1cccc2c1Nc1ccccc1CC2 | {
"ESOL (logS)": -3.448849,
"LogP": 2.627700000000001,
"Molecular Weight": 238.28999999999996,
"QED": 0.8020210552908157
} | C15H14N2O | ['[6*]C(N)=O', '[16*]c1cccc2c1Nc1ccccc1CC2'] | [['[6*]C(N)=O', '[16*]c1cccc2c1Nc1ccccc1CC2', ['6', '16']]] |
CCN(CC)C(=O)CCC(=O)NCc1cnc(C)s1 | {
"ESOL (logS)": -7.528343,
"LogP": 1.7163199999999994,
"Molecular Weight": 283.397,
"QED": 0.8284602964921839
} | C13H21N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CCC(=O)N1CCC([NH2+][C@@H](CO)c2ccc(CC)cc2)CC1 | {
"ESOL (logS)": -6.6952244,
"LogP": 1.2468000000000004,
"Molecular Weight": 305.44200000000006,
"QED": 0.8308255524145101
} | C18H29N2O2+ | ['[1*]C(=O)CC', '[5*]N1CCC([15*])CC1', '[5*][NH2+][5*]', '[4*][C@H]([8*])CO', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[1*]C(=O)CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*][C@H]([8*])CO', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*][C@H]([8*])CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c3cccnc23)cc1 | {
"ESOL (logS)": -6.064367000000001,
"LogP": 3.631100000000001,
"Molecular Weight": 340.77000000000004,
"QED": 0.6786860704399925
} | C17H13ClN4O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c2cccnc12'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c2cccnc12', ['6', '16']]] |
N#CCCn1ncc2c(NCc3ccccc3N3CCCC3)ncnc21 | {
"ESOL (logS)": -7.765977600000001,
"LogP": 2.952280000000001,
"Molecular Weight": 347.42600000000016,
"QED": 0.7380532394461833
} | C19H21N7 | ['[8*]CCC#N', '[9*]n1ncc2c([14*])ncnc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CCC#N', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)C1CCC(Nc2nc(=O)[nH]nc2C)CC1 | {
"ESOL (logS)": -4.6445191999999995,
"LogP": 1.0071199999999996,
"Molecular Weight": 280.3280000000001,
"QED": 0.7987943250014329
} | C13H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1nc(=O)[nH]nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc(=O)[nH]nc1C', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']]] |
Cc1cc(-n2cc(C3=CCOCC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1 | {
"ESOL (logS)": -8.484340800000002,
"LogP": 4.567920000000003,
"Molecular Weight": 418.47600000000006,
"QED": 0.4963368397157274
} | C23H23FN6O | ['[14*]c1cc(C)n[nH]1', '[9*]n1cc(C2=CCOCC2)c2ccc([14*])nc21', '[5*]N[5*]', '[4*][C@H]([8*])C', '[14*]c1ccc(F)cn1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc(C2=CCOCC2)c2ccc([14*])nc21', ['5', '14']], ['[4*][C@H]([8*])C', '[14*]c1ccc(F)cn1', ['8', '14']], ['[9*]n1cc(C2=CCOCC2)c2ccc([14*])nc21', '[14*]c1cc(C)n[nH]1', ['9', '14']]] |
C=CCn1c(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1[C@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -9.857572600000003,
"LogP": 3.727400000000003,
"Molecular Weight": 486.6630000000003,
"QED": 0.3348766212121284
} | C24H30N4O3S2 | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*][C@@H](C)C(=O)C=[7*]', '[7*]=C1N(C)c2ccccc2C1(C)C', '[15*][C@H]1CCS(=O)(=O)C1'] | [['[4*][C@@H](C)C(=O)C=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*][C@@H](C)C(=O)C=[7*]', '[7*]=C1N(C)c2ccccc2C1(C)C', ['7', '7']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*][C@H]1CCS(=O)(=O)C1', ['14', '15']]] |
O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(O)cc1O | {
"ESOL (logS)": -11.022239400000004,
"LogP": 5.631300000000006,
"Molecular Weight": 502.3420000000001,
"QED": 0.16571649414320555
} | C22H16BrNO6S | ['[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc(O)c([N+](=O)[O-])c1', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccc(O)cc1O'] | [['[4*]C[8*]', '[6*]C(=O)C(=[7*])S[11*]', ['4', '11']], ['[6*]C(=O)C(=[7*])S[11*]', '[16*]c1ccc(O)cc1O', ['6', '16']], ['[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc(O)c([N+](=O)[O-])c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1ccc(OC)c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c1 | {
"ESOL (logS)": -8.788660200000002,
"LogP": 2.6588000000000003,
"Molecular Weight": 401.5510000000002,
"QED": 0.7613227342510595
} | C23H35N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6... |
CCCCC1(C2CCCC2)Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O | {
"ESOL (logS)": -12.781143400000005,
"LogP": 6.858100000000006,
"Molecular Weight": 499.4420000000001,
"QED": 0.3663567906988791
} | C26H28Cl2N4O2 | ['[8*]CCCC', '[15*]C1(C2CCCC2)Cc2cc([16*])c(Cl)c(Cl)c2C1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn[nH]n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1(C2CCCC2)Cc2cc([16*])c(Cl)c(Cl)c2C1=O', ['3', '16']], ['[8*]CCCC', '[15*]C1(C2CCCC2)Cc2cc([16*])c(Cl)c(Cl)c2C1=O', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.420328199999999,
"LogP": 2.5533,
"Molecular Weight": 335.76599999999996,
"QED": 0.9371975456395323
} | C16H15ClFN3O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(c1=O)CCCC2', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(c1=O)CCCC2', ['8', '9']]] |
N#Cc1cc(Br)cc(S(=O)(=O)Nc2cn[nH]c2)c1 | {
"ESOL (logS)": -4.854559,
"LogP": 1.8446799999999999,
"Molecular Weight": 327.163,
"QED": 0.8984840855508152
} | C10H7BrN4O2S | ['[12*]S(=O)(=O)c1cc(Br)cc(C#N)c1', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)cc(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']]] |
CC(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -8.7289642,
"LogP": 2.0242999999999993,
"Molecular Weight": 326.3960000000001,
"QED": 0.7798062076987721
} | C19H22N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1',... |
CC(C)c1ccc(C2(C)OCC(COC(N)=O)O2)cc1 | {
"ESOL (logS)": -5.7727252,
"LogP": 2.4934000000000003,
"Molecular Weight": 279.3359999999999,
"QED": 0.9188386930561657
} | C15H21NO4 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[13*]C1COC([13*])(C)O1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1COC([13*])(C)O1', ['8', '13']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[13*]C1COC([13*])(C)O1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C)c1 | {
"ESOL (logS)": -5.759081000000001,
"LogP": 3.239460000000001,
"Molecular Weight": 331.3260000000001,
"QED": 0.7995634556363463
} | C16H15F2N5O | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2nc(C)cc([14*])n2n1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc([14*])n2n1', ['6', '14']], ['[8*]C(F)F', '[14*]c1nc2nc(C)cc([14*])n2n1', ['8', '14']]] |
CC[C@H](Nc1ncnc2ccccc12)c1ccccc1 | {
"ESOL (logS)": -6.810322800000002,
"LogP": 4.193000000000003,
"Molecular Weight": 263.34400000000005,
"QED": 0.7664826151891644
} | C17H17N3 | ['[4*][C@H]([8*])CC', '[5*]N[5*]', '[14*]c1ncnc2ccccc12', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[4*][C@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)[NH2+]C[C@@H](O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -5.4853806,
"LogP": -0.1645999999999992,
"Molecular Weight": 296.303,
"QED": 0.5672502114859864
} | C13H18N3O5+ | ['[4*]C(C)C', '[5*][NH2+][5*]', '[4*]C[C@@H](O)C[8*]', '[9*]n1c(=O)oc2ccc([N+](=O)[O-])cc21'] | [['[4*]C(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@@H](O)C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@@H](O)C[8*]', '[9*]n1c(=O)oc2ccc([N+](=O)[O-])cc21', ['8', '9']]] |
Cc1cccc2sc(NC(=O)C3CN(S(C)(=O)=O)C3)nc12 | {
"ESOL (logS)": -4.5853836,
"LogP": 1.4346199999999998,
"Molecular Weight": 325.41500000000013,
"QED": 0.9257888896018511
} | C13H15N3O3S2 | ['[14*]c1nc2c(C)cccc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
O=C(C1CCCC1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.974076400000001,
"LogP": 2.1460999999999997,
"Molecular Weight": 336.4570000000001,
"QED": 0.9159778465656189
} | C17H24N2O3S | ['[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
Cc1ccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)cc1 | {
"ESOL (logS)": -7.3089052000000025,
"LogP": 4.363820000000004,
"Molecular Weight": 326.4030000000001,
"QED": 0.5593593336386123
} | C21H18N4 | ['[16*]c1ccc(C)cc1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccnc1', ['16', '16']]] |
CCCOc1ccccc1NC(=O)NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -7.833871800000001,
"LogP": 2.850200000000001,
"Molecular Weight": 347.4590000000002,
"QED": 0.8305702511760963
} | C19H29N3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
CC(=O)c1cccc(-n2nnc(-c3ccc(F)cc3)c2N)c1 | {
"ESOL (logS)": -5.301757,
"LogP": 2.8582,
"Molecular Weight": 296.305,
"QED": 0.7541611513834764
} | C16H13FN4O | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[9*]n1nnc([14*])c1N', '[16*]c1ccc(F)cc1'] | [['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cccc(C(=O)N2CCCC(CNS(C)(=O)=O)C2)c1 | {
"ESOL (logS)": -5.340342400000001,
"LogP": 1.39642,
"Molecular Weight": 310.41900000000004,
"QED": 0.913844178390745
} | C15H22N2O3S | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CC(C)CC(NC(=O)c1ccco1)c1nnc2ccccn12 | {
"ESOL (logS)": -6.782630200000001,
"LogP": 2.839500000000001,
"Molecular Weight": 298.346,
"QED": 0.7858326832402694
} | C16H18N4O2 | ['[4*]C([8*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C([8*])CC(C)C', '[14*]c1nnc2ccccn12', ['8', '14']]] |
Nc1cccnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 | {
"ESOL (logS)": -7.643151400000002,
"LogP": 4.329300000000003,
"Molecular Weight": 426.4020000000001,
"QED": 0.45252705208753363
} | C21H17F3N6O | ['[14*]c1ncccc1N', '[14*]c1cnc2cc([16*])ccn12', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1ncccc1N', '[14*]c1cnc2cc([16*])ccn12', ['14', '16']], ['[14*]c1cnc2cc([16*])ccn12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1occc1CN(C)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O | {
"ESOL (logS)": -5.6357062,
"LogP": 2.9590200000000006,
"Molecular Weight": 329.278,
"QED": 0.9085723010294093
} | C14H14F3N3O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1c[nH]c(=O)c([16*])c1', ['8', '16']]] |
C[NH+](C)Cc1cccc(CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)c1 | {
"ESOL (logS)": -5.591523200000003,
"LogP": 0.17700000000000338,
"Molecular Weight": 355.48600000000005,
"QED": 0.8038450080647133
} | C20H29N5O+2 | ['[5*][NH+](C)C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cc[nH+]cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc[nH+]cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([... |
O=C(Nc1ccc(Cl)c(Cl)c1)Nn1cnnc1 | {
"ESOL (logS)": -4.098103999999999,
"LogP": 2.3605,
"Molecular Weight": 272.095,
"QED": 0.88098607410667
} | C9H7Cl2N5O | ['[1*]C(=O)Nn1cnnc1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)Nn1cnnc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
O=C(C=C1OC(=O)c2ccccc21)Oc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.5363928,
"LogP": 3.822300000000002,
"Molecular Weight": 334.24899999999997,
"QED": 0.4758768290703865
} | C17H9F3O4 | ['[1*]C(=O)C=[7*]', '[7*]=C1OC(=O)c2ccccc21', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C=[7*]', '[7*]=C1OC(=O)c2ccccc21', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl | {
"ESOL (logS)": -5.622871400000001,
"LogP": 2.939820000000001,
"Molecular Weight": 339.8040000000001,
"QED": 0.800750130460562
} | C14H14ClN3O3S | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1 | {
"ESOL (logS)": -4.887210400000001,
"LogP": 2.0619,
"Molecular Weight": 310.35700000000014,
"QED": 0.8034802870235485
} | C17H18N4O2 | ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[8*]C[8*]', '[16*]c1ccccc1', '[15*]C1CCOCC1'] | [['[8*]C[8*]', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', ['9', '15']]] |
COC(=O)c1ccc(COc2ccc(C(=O)Nc3ccc(C4CNCCO4)cc3)cc2)cc1 | {
"ESOL (logS)": -9.758520600000002,
"LogP": 3.9654000000000025,
"Molecular Weight": 446.5030000000002,
"QED": 0.5345087238712606
} | C26H26N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[13*]C1CNCCO1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*... |
Cc1nc2cc(C(=O)N(CC(F)(F)F)C(C)C(C)C)ccc2n1C | {
"ESOL (logS)": -7.194891000000002,
"LogP": 3.9307200000000035,
"Molecular Weight": 341.37700000000007,
"QED": 0.8449894915676941
} | C17H22F3N3O | ['[16*]c1ccc2c(c1)nc(C)n2C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[4*]C(C)C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc(C)n2C', ['6', '16']]] |
O=C(NCCCl)Nc1ccc(C2CCCCC2)cc1 | {
"ESOL (logS)": -6.922551800000002,
"LogP": 4.0946000000000025,
"Molecular Weight": 280.799,
"QED": 0.8013715541668823
} | C15H21ClN2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCl', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCS(=O)(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 | {
"ESOL (logS)": -11.105683800000001,
"LogP": 2.37068,
"Molecular Weight": 597.767,
"QED": 0.3673249426881336
} | C28H35N7O4S2 | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', '[4*]C[8*]', '[14*]c1cncn1C', '[12*]S(=O)(=O)c1ccccn1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['5', '15']], ['[4*]C[8*]', '[14*]c1cncn... |
C.CCCCCCCCC[S+]([O-])CC(N)=O | {
"ESOL (logS)": -10.230877,
"LogP": 2.6071,
"Molecular Weight": 249.41999999999996,
"QED": 0.4775124985233207
} | C12H27NO2S | ['C', 'CCCCCCCCC[S+]([O-])CC(N)=O'] | [] |
Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3F)c2n1 | {
"ESOL (logS)": -10.153301200000003,
"LogP": 4.773340000000004,
"Molecular Weight": 417.43500000000006,
"QED": 0.5997942015158376
} | C21H22F3N5O | ['[9*]n1c(C)nc2c([14*])nc(C)nc21', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1', '[16*]c1ccc([16*])c(F)c1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)nc2c([14*])nc(C)nc21', ['5', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1c(C)nc2c([14*])nc(C)nc21', '[16*]c1ccc([16*])c(F)c1... |
CCCCCCCC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC1CCCCC1 | {
"ESOL (logS)": -14.411154800000002,
"LogP": 4.2070000000000025,
"Molecular Weight": 445.6040000000002,
"QED": 0.3964033189540879
} | C25H39N3O4 | ['[1*]C(=O)C([4*])CCCCCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[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']], ['[1*]C(=O)C([4*])CCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])CCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', ... |
COc1cccc(-c2nc(-c3cc(N)ccc3OC)n[nH]2)c1 | {
"ESOL (logS)": -5.9002490000000005,
"LogP": 2.7381,
"Molecular Weight": 296.33,
"QED": 0.7229195881944813
} | C16H16N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(N)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(N)cc1[16*]', ['14', '16']]] |
Cn1ncc(Cl)c1C(=O)Nc1cnn(CC(F)(F)F)c1 | {
"ESOL (logS)": -4.8848085999999995,
"LogP": 2.0846,
"Molecular Weight": 307.663,
"QED": 0.9439982865171933
} | C10H9ClF3N5O | ['[14*]c1c(Cl)cnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c(Cl)cnn1C', ['6', '14']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)c1 | {
"ESOL (logS)": -7.9244214,
"LogP": 1.4812999999999994,
"Molecular Weight": 392.45200000000017,
"QED": 0.7066852526752618
} | C20H28N2O6 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', ... |
COc1cc(C2CC(=O)Nc3c(-c4cccc(F)c4)nsc32)c(OC)c2c1OCO2 | {
"ESOL (logS)": -7.554930200000003,
"LogP": 4.169200000000003,
"Molecular Weight": 428.4410000000002,
"QED": 0.6720974990562941
} | C21H17FN2O5S | ['[3*]OC', '[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', ['3', '16']], ['[14*]c1nsc2c1NC(=O)CC2c1cc([16*])c2c(c1[16*])OCO2', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCC(C)NC(=O)CCNC(=O)N1CCCC1C1CCCC1 | {
"ESOL (logS)": -7.6075168,
"LogP": 2.6554,
"Molecular Weight": 309.4540000000001,
"QED": 0.7921544854379542
} | C17H31N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCC1', ['13', '15']]] |
CC(=O)N(C)Cc1cc(C)c(OCC(F)(F)F)c(C)c1 | {
"ESOL (logS)": -6.492030600000001,
"LogP": 3.2228400000000024,
"Molecular Weight": 289.29699999999997,
"QED": 0.8514354574277021
} | C14H18F3NO2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc(C)c([16*])c(C)c1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']]] |
CCc1nnc(CNC(=O)CN2CCN(c3ncccn3)CC2)s1 | {
"ESOL (logS)": -6.0473846,
"LogP": 0.3289000000000004,
"Molecular Weight": 347.44800000000004,
"QED": 0.805510558163332
} | C15H21N7OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(=O)c1ccc(NC(=O)NCC(=O)NC2CCCCC2)cc1C | {
"ESOL (logS)": -6.942631800000001,
"LogP": 2.768020000000001,
"Molecular Weight": 331.4160000000001,
"QED": 0.7250680301894392
} | C18H25N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1',... |
COCc1oc(-c2c(OC)cc(OC)cc2OC)cc1CO | {
"ESOL (logS)": -8.114639,
"LogP": 2.611100000000001,
"Molecular Weight": 308.33000000000004,
"QED": 0.8476038660522512
} | C16H20O6 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([16*])c([14*])o1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[8*]CO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c([14*])o1', ['8', '14']], ['[8*]CO', '[14*]c1cc([16*])c([14*]... |
CC(C)(C)c1ccc(NC(=O)NC(=O)CCl)cc1 | {
"ESOL (logS)": -4.5309428,
"LogP": 2.8710000000000004,
"Molecular Weight": 268.74399999999997,
"QED": 0.8105565344166658
} | C13H17ClN2O2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)Nc1cccc(Nc2nc(C)nc3c2CCC3)c1 | {
"ESOL (logS)": -5.289255,
"LogP": 2.975720000000001,
"Molecular Weight": 282.347,
"QED": 0.9078978172761314
} | C16H18N4O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nc(C)nc2c1CCC2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2c1CCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c(O)c1 | {
"ESOL (logS)": -9.639024000000003,
"LogP": 3.369900000000002,
"Molecular Weight": 368.38500000000005,
"QED": 0.5481228320623275
} | C21H20O6 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1O', '[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1O', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1O', '[7*]=CC(=O)CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', ['7', '7']]] |
COc1ccc(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c(C)c1 | {
"ESOL (logS)": -5.4860058,
"LogP": 1.8047399999999998,
"Molecular Weight": 324.35800000000006,
"QED": 0.8904407369974261
} | C14H16N2O5S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']]] |
Cc1ccc(OCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -8.826151800000002,
"LogP": 4.028720000000003,
"Molecular Weight": 366.4610000000003,
"QED": 0.8396765586129183
} | C22H26N2O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CN(Cc1ccc(O)cc1)C(=O)CSc1ccc(O)cc1 | {
"ESOL (logS)": -6.819529600000001,
"LogP": 2.8485000000000014,
"Molecular Weight": 303.383,
"QED": 0.8339014359844745
} | C16H17NO3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']]] |
O=C(Nc1ccccc1)Nn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])ccc21 | {
"ESOL (logS)": -4.4473226,
"LogP": 1.3735999999999993,
"Molecular Weight": 341.2830000000001,
"QED": 0.3749622387378626
} | C15H11N5O5 | ['[1*]C(=O)Nn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])ccc21', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)Nn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])ccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC1(O)CCCN(S(=O)(=O)c2c(F)cccc2Cl)C1 | {
"ESOL (logS)": -4.233396800000001,
"LogP": 2.0146000000000006,
"Molecular Weight": 307.7740000000001,
"QED": 0.9091277396924942
} | C12H15ClFNO3S | ['[5*]N1CCCC(C)(O)C1', '[12*]S(=O)(=O)c1c(F)cccc1Cl'] | [['[5*]N1CCCC(C)(O)C1', '[12*]S(=O)(=O)c1c(F)cccc1Cl', ['5', '12']]] |
CCCOc1ccc(CNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1 | {
"ESOL (logS)": -10.996476400000002,
"LogP": 4.4962000000000035,
"Molecular Weight": 451.5920000000001,
"QED": 0.5486397686889818
} | C25H29N3O3S | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1... |
COc1cc(NCC(=O)Nc2ccccc2)cc(OC)c1 | {
"ESOL (logS)": -7.394524200000001,
"LogP": 2.7544000000000013,
"Molecular Weight": 286.3310000000001,
"QED": 0.8569632337482374
} | C16H18N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1 | {
"ESOL (logS)": -9.611256000000001,
"LogP": 3.8264000000000022,
"Molecular Weight": 447.52000000000015,
"QED": 0.3527524332631383
} | C23H21N5O3S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ncc([16*])cc2c1', '[8*]C([8*])C', '[9*]n1ccc2nnn([9*])c2c1=O', '[14*]c1cccs1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ncc([16*])cc2c1', ['3', '16']], ['[8*]C([8*])C', '[9*]n1ccc2nnn([9*])c2c1=O', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccc2ncc([16*])cc2c1', ['8', '16']], ['[9*]n1ccc2nnn([9*])c2c1=O', '[14*]c1cccs1', ['9', '14']]] |
COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)c(Cl)c1OC | {
"ESOL (logS)": -10.030978400000002,
"LogP": 4.4562200000000045,
"Molecular Weight": 429.9290000000001,
"QED": 0.3408581685056691
} | C21H20ClN3O3S | ['[3*]OC', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1Cl', '[11*]S[11*]', '[16*]c1cc(C)nc2ccccc12', '[3*]OC'] | [['[3*]OC', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1Cl', ['3', '16']], ['[3*]OC', '[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1Cl', ['3', '16']], ['[4*]CC(=O)N/N=C/c1ccc([16*])c([16*])c1Cl', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cc(C)nc2ccccc12', ['11', '16']]] |
COc1ccc(NC2=NCCC2)cc1 | {
"ESOL (logS)": -3.6841472000000004,
"LogP": 2.2994000000000003,
"Molecular Weight": 190.24599999999998,
"QED": 0.7759118800284183
} | C11H14N2O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC1=NCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC1=NCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(=O)c1csc(CCOc2ccccc2Cl)n1 | {
"ESOL (logS)": -7.303914800000001,
"LogP": 3.6206000000000023,
"Molecular Weight": 281.764,
"QED": 0.7859230316725511
} | C13H12ClNO2S | ['[6*]C(C)=O', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[6*]C(C)=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(-c2cc(C(=O)NN)n(CC(O)COc3ccccc3OC)n2)cc1 | {
"ESOL (logS)": -9.345906200000002,
"LogP": 1.6106999999999994,
"Molecular Weight": 412.44600000000014,
"QED": 0.2773312778511199
} | C21H24N4O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc1[14*]', '[6*]C(=O)NN', '[4*]CC(O)C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)NN', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[4*]CC(O)C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([... |
O=C1N/C(=N\c2nccs2)S/C1=C\c1ccccc1Cl | {
"ESOL (logS)": -5.2427498,
"LogP": 3.6881000000000013,
"Molecular Weight": 321.8140000000001,
"QED": 0.8582496739286484
} | C13H8ClN3OS2 | ['[7*]=C1S/C(=N/c2nccs2)NC1=O', '[7*]=Cc1ccccc1Cl'] | [['[7*]=C1S/C(=N/c2nccs2)NC1=O', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
O=C(CCC(=O)N1CCC(N2CCCC2=O)CC1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.428982400000001,
"LogP": 2.9163000000000014,
"Molecular Weight": 362.85699999999997,
"QED": 0.7565931854767838
} | C19H23ClN2O3 | ['[1*]C(=O)CCC([6*])=O', '[5*]N1CCC([15*])CC1', '[10*]N1CCCC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[10*]N1CCCC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1 | {
"ESOL (logS)": -5.0725952,
"LogP": 3.770900000000002,
"Molecular Weight": 275.311,
"QED": 0.7719436186508813
} | C17H13N3O | ['[14*]c1nc(N)c(C#N)c([16*])c1C', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[14*]c1nc(N)c(C#N)c([16*])c1C', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1ccco1', '[14*]c1nc(N)c(C#N)c([16*])c1C', ['14', '16']]] |
CC1CN(Cc2ccccc2)CCN1C(=O)CCCn1cccn1 | {
"ESOL (logS)": -7.549558799999999,
"LogP": 2.3962000000000003,
"Molecular Weight": 326.44399999999996,
"QED": 0.8183922854720855
} | C19H26N4O | ['[5*]N1CCN([5*])C(C)C1', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)CCC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H](C(=O)Oc1ccccc1F)n1nnc(-c2ccccc2)n1 | {
"ESOL (logS)": -6.0071388,
"LogP": 2.6458000000000004,
"Molecular Weight": 312.304,
"QED": 0.5469599081737505
} | C16H13FN4O2 | ['[1*]C(=O)[C@@H]([8*])C', '[3*]O[3*]', '[16*]c1ccccc1F', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C(=O)[C@@H]([8*])C', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
c1ccc(C2OCC3OC4OC(c5ccccc5)OC4C3O2)cc1 | {
"ESOL (logS)": -4.865368600000001,
"LogP": 2.939700000000001,
"Molecular Weight": 326.34800000000007,
"QED": 0.8489976745596348
} | C19H18O5 | ['[16*]c1ccccc1', '[13*]C1OCC2OC3OC([13*])OC3C2O1', '[16*]c1ccccc1'] | [['[13*]C1OCC2OC3OC([13*])OC3C2O1', '[16*]c1ccccc1', ['13', '16']], ['[13*]C1OCC2OC3OC([13*])OC3C2O1', '[16*]c1ccccc1', ['13', '16']]] |
CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)C)C3CCCC3)N12 | {
"ESOL (logS)": -6.9578142000000005,
"LogP": 2.1452999999999998,
"Molecular Weight": 386.49600000000015,
"QED": 0.7848509323914266
} | C21H30N4O3 | ['[13*]C1(C)CC(=O)N=C2C=CC=C(C)N21', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[13*]C1(C)CC(=O)N=C2C=CC=C(C)N21', ['6', '13']]] |
COc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1 | {
"ESOL (logS)": -8.382112200000003,
"LogP": 4.275100000000004,
"Molecular Weight": 378.5160000000002,
"QED": 0.778681712586906
} | C24H30N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N1c2ccccc2CC1C'] | [['[1*]C(=O)C[8*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ccccc1OC1CN(C(=O)c2cn(C)nc2C)C1 | {
"ESOL (logS)": -5.7745404,
"LogP": 2.1943200000000003,
"Molecular Weight": 299.374,
"QED": 0.8692632544762338
} | C17H21N3O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[16*]c1cn(C)nc1C'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)nc1C', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCc1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O | {
"ESOL (logS)": -4.2164938,
"LogP": 2.389100000000001,
"Molecular Weight": 288.28400000000005,
"QED": 0.5331380403349253
} | C13H8N2O4S | ['[8*]CC', '[16*]c1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O'] | [['[8*]CC', '[16*]c1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O', ['8', '16']]] |
CCC(=O)Nc1nc(CN2CCc3ccccc3C2)cs1 | {
"ESOL (logS)": -6.260210000000001,
"LogP": 3.049900000000002,
"Molecular Weight": 301.41499999999996,
"QED": 0.9437937227399378
} | C16H19N3OS | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1ncsc1CCN(C)C(=O)CN1C(=O)COc2ccccc21 | {
"ESOL (logS)": -6.5347814,
"LogP": 1.8780199999999996,
"Molecular Weight": 345.42400000000004,
"QED": 0.8300010636988286
} | C17H19N3O3S | ['[14*]c1scnc1C', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C(=O)CN1C(=O)COc2ccccc21'] | [['[1*]C(=O)CN1C(=O)COc2ccccc21', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1scnc1C', ['8', '14']]] |
[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CO2)c1F | {
"ESOL (logS)": -6.2432491,
"LogP": 1.7130899999999996,
"Molecular Weight": 466.4520000000001,
"QED": 0.5407053387637099
} | C22H20F2N8O2 | ['[5*][N+]#[C-]', '[16*]c1ccc(F)c([16*])c1F', '[5*]N1CCN2C[C@@H]([13*])OC[C@H]2C1', '[1*]C(=O)C[8*]', '[14*]c1ccc([16*])cn1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN2C[C@@H]([13*])OC[C@H]2C1', ['1', '5']], ['[5*][N+]#[C-]', '[16*]c1ccc(F)c([16*])c1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cnnn1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[5*]N1CCN2C[C@@H]([13*])OC[C@H]2C1', '[16*]c1ccc(F)c([16*])c1F', ['13', '16'... |
CCCNC(=O)c1sc(N)nc1-c1ccccc1 | {
"ESOL (logS)": -5.619593,
"LogP": 2.5321000000000007,
"Molecular Weight": 261.34999999999997,
"QED": 0.8882991730573899
} | C13H15N3OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(N)sc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)sc1[14*]', ['6', '14']], ['[14*]c1nc(N)sc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 | {
"ESOL (logS)": -11.910269200000002,
"LogP": 7.494800000000004,
"Molecular Weight": 652.3460000000001,
"QED": 0.1549778601505452
} | C32H20Br2N4O2 | ['[6*]C(=O)N/N=C/c1ccc2ccccc2c1', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2c(Br)cc(Br)cc2c1=O', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C/c1ccc2ccccc2c1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1c([14*])nc2c(Br)cc(Br)cc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])nc2c(Br)cc(Br)cc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
CN(CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C(=O)c1ccccc1 | {
"ESOL (logS)": -14.845711800000004,
"LogP": 5.481300000000005,
"Molecular Weight": 678.144,
"QED": 0.18765245275147635
} | C33H34ClF2N9O3 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(N)nn2cccnc12', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '... |
Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCO3)s1 | {
"ESOL (logS)": -5.5880258000000005,
"LogP": 3.276220000000002,
"Molecular Weight": 289.356,
"QED": 0.9429880832100723
} | C15H15NO3S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
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