smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)NC(=O)NCC#CCOc1ccccc1F | {
"ESOL (logS)": -5.381425,
"LogP": 1.9155,
"Molecular Weight": 264.3,
"QED": 0.816217429243915
} | C14H17FN2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']]] |
NS(=O)(=O)c1cccnc1NCCCn1cnc2ccccc21 | {
"ESOL (logS)": -6.802653199999999,
"LogP": 1.5808999999999993,
"Molecular Weight": 331.401,
"QED": 0.6675961775550464
} | C15H17N5O2S | ['[14*]c1ncccc1S(N)(=O)=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc21'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1S(N)(=O)=O', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1 | {
"ESOL (logS)": -9.241194400000001,
"LogP": 4.251000000000004,
"Molecular Weight": 421.46200000000005,
"QED": 0.6544224095860314
} | C17H18F3NO4S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[14*]c1cc([16*])c([14*])s1', '[1*]C([6*])=O', '[3*]OC', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c([14*])s1', ['8', '14']], ['... |
Cc1ncncc1C(=O)N1CCCC1c1c(C)nn(C)c1C | {
"ESOL (logS)": -4.1771194000000005,
"LogP": 2.11266,
"Molecular Weight": 299.378,
"QED": 0.8517374580864334
} | C16H21N5O | ['[16*]c1cncnc1C', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cncnc1C', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']]] |
CC(C)(C)C(=O)N1CCCC1C(=O)NCCNC(=O)c1ccccc1 | {
"ESOL (logS)": -6.3406576,
"LogP": 1.5697000000000005,
"Molecular Weight": 345.44300000000004,
"QED": 0.7953009805895344
} | C19H27N3O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '... |
CCOC(C)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1 | {
"ESOL (logS)": -7.485350200000002,
"LogP": 3.790440000000002,
"Molecular Weight": 304.4150000000001,
"QED": 0.9140192462207712
} | C16H20N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COCCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S | {
"ESOL (logS)": -6.615991200000002,
"LogP": 3.002300000000002,
"Molecular Weight": 374.28100000000006,
"QED": 0.648755514287593
} | C13H12BrNO3S2 | ['[3*]OC', '[4*]CC[8*]', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cc(Br)ccc1O'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cc(Br)ccc1O', ['7', '7']], ['[4*]CC[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']]] |
Cc1c(N)cncc1C(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -4.425704,
"LogP": 2.8779200000000005,
"Molecular Weight": 261.712,
"QED": 0.8734166923930782
} | C13H12ClN3O | ['[16*]c1cncc(N)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(N)c1C', ['6', '16']]] |
CNc1nc(N)nc(N/N=C/c2ccc(C=O)cc2)n1 | {
"ESOL (logS)": -4.9709807999999995,
"LogP": 0.7539999999999998,
"Molecular Weight": 271.284,
"QED": 0.41693258475115624
} | C12H13N7O | ['[5*]NC', '[14*]c1nc(N)nc(N/N=C/c2ccc(C=O)cc2)n1'] | [['[5*]NC', '[14*]c1nc(N)nc(N/N=C/c2ccc(C=O)cc2)n1', ['5', '14']]] |
CNC(C)Cc1cc(OC)c(C)cc1OC | {
"ESOL (logS)": -6.0230098000000005,
"LogP": 2.1626200000000004,
"Molecular Weight": 223.31599999999997,
"QED": 0.8294801282851987
} | C13H21NO2 | ['[5*]NC', '[4*]C(C)C[8*]', '[16*]c1cc([16*])c(C)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]NC', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']]] |
O=C1CC(C(=O)Nc2cccc(-n3ccnc3)c2)c2ccccc2N1 | {
"ESOL (logS)": -5.574834600000001,
"LogP": 2.9368000000000007,
"Molecular Weight": 332.36300000000006,
"QED": 0.7741093513090416
} | C19H16N4O2 | ['[1*]C(=O)C1CC(=O)Nc2ccccc21', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1ccnc1'] | [['[1*]C(=O)C1CC(=O)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1ccnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1cccc(-c2nc3cccc(C)n3c2C#N)c1 | {
"ESOL (logS)": -4.6981600000000014,
"LogP": 3.1900000000000013,
"Molecular Weight": 263.3,
"QED": 0.713085917323178
} | C16H13N3O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nc2cccc(C)n2c1C#N'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1nc2cccc(C)n2c1C#N', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)N2CCC2)CC1 | {
"ESOL (logS)": -4.954058400000003,
"LogP": 2.9060000000000015,
"Molecular Weight": 333.4320000000002,
"QED": 0.8360561312572565
} | C18H27N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1cccc1[14*]', '[1*]C([6*])=O', '[5*]N1CCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[9*]n1cccc1[14*]', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CO)N=[N+]=[N-])cc1 | {
"ESOL (logS)": -15.653345400000005,
"LogP": 5.255000000000008,
"Molecular Weight": 409.4670000000001,
"QED": 0.12736186313640047
} | C20H32N3O4P | ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', '[8*]CC[C@](/C=C/P(=O)(O)O)(CO)N=[N+]=[N-]'] | [['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[C@](/C=C/P(=O)(O)O)(CO)N=[N+]=[N-]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC(C)=O)CC3)cc(-c3ccccc3)n2)CC1 | {
"ESOL (logS)": -15.823023800000001,
"LogP": 3.535300000000004,
"Molecular Weight": 664.804,
"QED": 0.2567159601734932
} | C35H48N6O7 | ['[4*]CCCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cc([14*])n1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CCC(=... |
O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -10.206450800000002,
"LogP": 5.816100000000005,
"Molecular Weight": 407.4690000000001,
"QED": 0.41008585657217694
} | C27H21NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']], ['[16*]c1ccccc1[16*]',... |
CCn1c2nc(SC)nc(=O)c-2[n+]([O-])c2ccccc21 | {
"ESOL (logS)": -3.5127034,
"LogP": 1.2715,
"Molecular Weight": 288.332,
"QED": 0.23330896402944257
} | C13H12N4O2S | ['[8*]CC', '[9*]n1c2nc([14*])nc(=O)c-2[n+]([O-])c2ccccc21', '[11*]SC'] | [['[8*]CC', '[9*]n1c2nc([14*])nc(=O)c-2[n+]([O-])c2ccccc21', ['8', '9']], ['[11*]SC', '[9*]n1c2nc([14*])nc(=O)c-2[n+]([O-])c2ccccc21', ['11', '14']]] |
CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](CC(C)C)C2=O)C1 | {
"ESOL (logS)": -16.906373600000002,
"LogP": 4.406100000000003,
"Molecular Weight": 599.763,
"QED": 0.2823954302497862
} | C34H47F2N3O4 | ['[4*]CCC', '[3*]O[3*]', '[13*][C@H]1C[C@@H]([15*])CN1', '[4*][C@@H](C[8*])[C@@H]([8*])O', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])CC[8*]', '[16*]c1ccccc1', '[10*]N1CC[C@H]([15*])C1=O', '[8*]CC(C)C'] | [['[1*]C(=O)[C@@H]([8*])CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@@H]([15*])CN1', ['3', '15']], ['[4*][C@@H](C[8*])[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([8*])CC[8*]', '[10*]N1CC[C@H]([15*])C1=O', ['8', '10']], ['[4*][C@@H](C[8*])[C@@H]([... |
C#CCCC[C@@H]1OC(=O)[C@H]1CCCCCCCCCCCC | {
"ESOL (logS)": -15.523013000000002,
"LogP": 5.642500000000006,
"Molecular Weight": 306.49,
"QED": 0.23562228509767633
} | C20H34O2 | ['[8*]CCCC#C', '[13*][C@@H]1OC(=O)[C@H]1[15*]', '[8*]CCCCCCCCCCCC'] | [['[8*]CCCC#C', '[13*][C@@H]1OC(=O)[C@H]1[15*]', ['8', '13']], ['[8*]CCCCCCCCCCCC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', ['8', '15']]] |
CC(C)(C)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -7.260678000000001,
"LogP": 3.335700000000002,
"Molecular Weight": 314.385,
"QED": 0.8888947913215335
} | C18H22N2O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCNC(=O)c1cc(C)c(C)c(S(=O)(=O)NCC)c1 | {
"ESOL (logS)": -5.824506400000001,
"LogP": 1.35134,
"Molecular Weight": 284.38100000000003,
"QED": 0.8567651359971054
} | C13H20N2O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', '[5*]N[5*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['6', '16']]] |
CCOC(=O)c1sc(=NC(=O)c2cc(C)on2)n(C)c1C | {
"ESOL (logS)": -4.529772599999999,
"LogP": 1.60924,
"Molecular Weight": 309.34700000000004,
"QED": 0.8038877404626339
} | C13H15N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[6*]C(=O)N=c1sc([14*])c(C)n1C', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[6*]C(=O)N=c1sc([14*])c(C)n1C', ['6', '14']], ['[6*]C(=O)N=c1sc([14*])c(C)n1C', '[14*]c1cc(C)on1', ['6', '14']]] |
O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1)N1CCOCC1 | {
"ESOL (logS)": -9.202420400000003,
"LogP": 3.2631000000000014,
"Molecular Weight": 417.5270000000003,
"QED": 0.700644316893022
} | C22H27NO5S | ['[1*]C(=O)C1=C[C@H]([15*])C[C@H]([13*])O1', '[16*]c1csc2ccccc12', '[3*]O[3*]', '[4*]CCCCO', '[5*]N1CCOCC1'] | [['[1*]C(=O)C1=C[C@H]([15*])C[C@H]([13*])O1', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCO', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C[C@H]([15*])C[C@H]([13*])O1', ['3', '13']], ['[1*]C(=O)C1=C[C@H]([15*])C[C@H]([13*])O1', '[16*]c1csc2ccccc12', ['15', '16']]] |
O=C(Cn1nc2c(cc1=O)CCCC2)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.6796354000000004,
"LogP": 1.5319999999999994,
"Molecular Weight": 341.36700000000013,
"QED": 0.9154563237823954
} | C18H19N3O4 | ['[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCC2', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c(cc1=O)CCCC2', ['8', '9']]] |
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(CCCC(=O)O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](OC(=O)CCCc5cn([C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)nn5)[C@@H](NC(=O)c5ccccc5)c5ccccc5)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]23C)C4(C)C)nn1 | {
"ESOL (logS)": -26.010639000000005,
"LogP": 0.29870000000001196,
"Molecular Weight": 1534.5899999999997,
"QED": 0.020212429735539345
} | C75H91N9O26 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[9*]n1cc([14*])nn1', '[1*]C(=O)CCC[8*]', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O'... | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1'... |
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2c1 | {
"ESOL (logS)": -10.0499606,
"LogP": 2.0818999999999996,
"Molecular Weight": 467.4780000000002,
"QED": 0.3641407368605772
} | C24H25N3O7 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '... |
COc1ccc(NC(=O)c2sc(C(C)C)nc2C)cn1 | {
"ESOL (logS)": -6.2459478000000015,
"LogP": 3.2308200000000014,
"Molecular Weight": 291.37600000000003,
"QED": 0.9389657428271033
} | C14H17N3O2S | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]C(C)C', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -9.077830400000002,
"LogP": 1.4981399999999998,
"Molecular Weight": 542.5810000000004,
"QED": 0.24400080203060187
} | C29H34O10 | ['[3*]O[C@@H]1c2cc(C)c([16*])c(C)c2C(=O)[C@H]1C', '[8*]CCO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[C@@H]1c2cc(C)c([16*])c(C)c2C(=O)[C@H]1C', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]... |
CC1CCC(N(C)C(=O)c2nn(C(C)C)c(=O)c3ccccc23)CC1 | {
"ESOL (logS)": -6.198724000000002,
"LogP": 3.6281000000000025,
"Molecular Weight": 341.4550000000001,
"QED": 0.8564837541615671
} | C20H27N3O2 | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]C(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
CCCC1CN(C(=O)c2cnn(-c3ccccc3)n2)CCO1 | {
"ESOL (logS)": -5.5345364,
"LogP": 1.9083999999999999,
"Molecular Weight": 300.36200000000014,
"QED": 0.8651396010203516
} | C16H20N4O2 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CCC(C)NC(=O)c1ccccc1NC(=O)c1ccoc1C | {
"ESOL (logS)": -7.194450200000002,
"LogP": 3.3686200000000017,
"Molecular Weight": 300.35800000000006,
"QED": 0.8889857792691813
} | C17H20N2O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
Nc1c(NCc2cccnc2)ncnc1NC1CCCCCC1 | {
"ESOL (logS)": -6.899388200000002,
"LogP": 3.2006000000000014,
"Molecular Weight": 312.42100000000016,
"QED": 0.7347366807135908
} | C17H24N6 | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NCCCO)c1ccc(-c2ccccc2Cl)o1 | {
"ESOL (logS)": -6.652968600000001,
"LogP": 2.712200000000001,
"Molecular Weight": 279.72300000000007,
"QED": 0.8273927825677394
} | C14H14ClNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
COCc1cn(-c2ccc(C(=O)O)cc2)nn1 | {
"ESOL (logS)": -4.5505043999999994,
"LogP": 1.1118999999999999,
"Molecular Weight": 233.227,
"QED": 0.855495621451621
} | C11H11N3O3 | ['[3*]OC', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.8046002,
"LogP": 2.6191200000000006,
"Molecular Weight": 324.283,
"QED": 0.8551093837412633
} | C15H14F2N2O4 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)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']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']]] |
CCCC(C)(CO)NC(=O)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -8.393550600000001,
"LogP": 2.9415000000000013,
"Molecular Weight": 330.38800000000003,
"QED": 0.7251162000264555
} | C17H22N4O3 | ['[4*]C(C)(CO)CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C(C)(CO)CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
COc1ccc(-c2cnn3c(=O)c(C)c(C)[nH]c23)cc1OC | {
"ESOL (logS)": -4.9837392000000005,
"LogP": 2.32364,
"Molecular Weight": 299.33000000000004,
"QED": 0.805615265804752
} | C16H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnn2c(=O)c(C)c(C)[nH]c12', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnn2c(=O)c(C)c(C)[nH]c12', ['16', '16']]] |
CCNc1nc(-c2sc(COC)nc2COC)cs1 | {
"ESOL (logS)": -8.2328662,
"LogP": 2.991200000000002,
"Molecular Weight": 299.42099999999994,
"QED": 0.851489439648439
} | C12H17N3O2S2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1nc([14*])c([14*])s1', '[4*]C[8*]', '[3*]OC', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1nc([14*])... |
O=C(Nc1cccc(F)c1)NC(CO)c1ccccc1 | {
"ESOL (logS)": -5.859533000000001,
"LogP": 2.6808000000000005,
"Molecular Weight": 274.295,
"QED": 0.8023799109788148
} | C15H15FN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2c(c1Br)C(CO)NCC2 | {
"ESOL (logS)": -3.7084644,
"LogP": 1.6367999999999998,
"Molecular Weight": 272.14200000000005,
"QED": 0.859558599772772
} | C11H14BrNO2 | ['[3*]OC', '[16*]c1ccc2c(c1Br)C(CO)NCC2'] | [['[3*]OC', '[16*]c1ccc2c(c1Br)C(CO)NCC2', ['3', '16']]] |
CC(C)C[NH+](CC(=O)Nc1c(C#N)cnn1-c1ccccc1)C1CC1 | {
"ESOL (logS)": -7.5953384,
"LogP": 1.3857800000000002,
"Molecular Weight": 338.4350000000001,
"QED": 0.8009231369211631
} | C19H24N5O+ | ['[4*]CC(C)C', '[5*][NH+]([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1ncc(C#N)c1[14*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc(C#N)c1[14*]', ['5', '14']], ['[5*][NH+]([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1ncc(C#N)c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
N#CCCN(Cc1ccco1)C(=O)c1cccc(-n2cccn2)n1 | {
"ESOL (logS)": -7.3986274,
"LogP": 2.41638,
"Molecular Weight": 321.34,
"QED": 0.6954483453137195
} | C17H15N5O2 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
C=Cc1ccccc1S(=O)(=O)NCCOc1ccc2ccccc2c1 | {
"ESOL (logS)": -9.3666096,
"LogP": 3.840100000000003,
"Molecular Weight": 353.44300000000004,
"QED": 0.6567284859985638
} | C20H19NO3S | ['[12*]S(=O)(=O)c1ccccc1C=C', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C=C', ['5', '12']]] |
O=C(CN1CCOCC1)NCCc1c[nH]c2ccc3c(c12)CCNC3=O | {
"ESOL (logS)": -5.568002200000002,
"LogP": 0.44470000000000215,
"Molecular Weight": 356.42600000000016,
"QED": 0.7258345742304141
} | C19H24N4O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccc3c(c12)CCNC3=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc3c(c12)CCNC3=O', ['8', '16']]] |
CC(C)c1cnc(CS(=O)(=O)c2ccc3ccccc3c2)o1 | {
"ESOL (logS)": -6.964255800000002,
"LogP": 3.925100000000003,
"Molecular Weight": 315.39400000000006,
"QED": 0.7317585521169687
} | C17H17NO3S | ['[8*]C(C)C', '[14*]c1cnc([14*])o1', '[8*]CS(=O)(=O)c1ccc2ccccc2c1'] | [['[8*]C(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[8*]CS(=O)(=O)c1ccc2ccccc2c1', '[14*]c1cnc([14*])o1', ['8', '14']]] |
CCn1nnc(NCc2ccc(-c3cccc(Cl)c3C)o2)n1 | {
"ESOL (logS)": -7.270195600000002,
"LogP": 3.5269200000000014,
"Molecular Weight": 317.7800000000001,
"QED": 0.7793163035754169
} | C15H16ClN5O | ['[8*]CC', '[9*]n1nnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1cccc(Cl)c1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnc([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccc(Cl)c1C', ['14', '16']]] |
Cc1cc(NC[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)ncc1Cl | {
"ESOL (logS)": -8.694131200000003,
"LogP": 4.800940000000004,
"Molecular Weight": 407.34500000000014,
"QED": 0.7473051597376318
} | C20H24Cl2N4O | ['[14*]c1cc(C)c(Cl)cn1', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cnc1C', ['6', '16']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']]] |
CCN1C(NNC(=O)c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -4.386404799999999,
"LogP": 1.0069999999999997,
"Molecular Weight": 379.3540000000001,
"QED": 0.5929301140012645
} | C14H13N5O6S | ['[4*]CC', '[5*]N1C(NNC([6*])=O)=NS(=O)(=O)c2ccccc21', '[14*]c1ccc([N+](=O)[O-])o1'] | [['[4*]CC', '[5*]N1C(NNC([6*])=O)=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[5*]N1C(NNC([6*])=O)=NS(=O)(=O)c2ccccc21', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']]] |
COC(=O)c1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1 | {
"ESOL (logS)": -5.831118200000001,
"LogP": 2.0770999999999997,
"Molecular Weight": 352.34600000000006,
"QED": 0.6682233923199997
} | C19H16N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -10.987913000000004,
"LogP": 3.464800000000002,
"Molecular Weight": 467.5950000000003,
"QED": 0.482764913113405
} | C24H29N5O3S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]... |
O=C(CCc1ccccc1)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -10.544590200000002,
"LogP": 3.4865000000000013,
"Molecular Weight": 502.5960000000002,
"QED": 0.34062887862059
} | C27H26N4O4S | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', '[13*][C@@H]1CC(=O)NS1(=O)=O', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[13*][C@@H]1CC(=O)NS1(=O)=O', '[16*]c1ccc(... |
O=C(Nc1ccccc1C(F)(F)F)N(CCO)Cc1cccnc1 | {
"ESOL (logS)": -7.283649400000001,
"LogP": 3.126800000000001,
"Molecular Weight": 339.317,
"QED": 0.8795483454380922
} | C16H16F3N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', [... |
COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 | {
"ESOL (logS)": -12.777692400000003,
"LogP": 4.938380000000004,
"Molecular Weight": 519.1150000000004,
"QED": 0.4060770486563075
} | C25H35ClN6O2S | ['[3*]OC', '[4*]C[C@H]([4*])C', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(C#N)CCOCC1'] | [['[3*]OC', '[4*]C[C@H]([4*])C', ['3', '4']], ['[4*]C[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*... |
O=c1ccnc2sc(NCCC3=CCCCC3)nn12 | {
"ESOL (logS)": -5.597105,
"LogP": 2.4534000000000002,
"Molecular Weight": 276.36499999999995,
"QED": 0.8714310874667058
} | C13H16N4OS | ['[14*]c1nn2c(=O)ccnc2s1', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn2c(=O)ccnc2s1', ['5', '14']]] |
COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OC | {
"ESOL (logS)": -9.140186200000006,
"LogP": 5.000700000000005,
"Molecular Weight": 448.3460000000003,
"QED": 0.6029252086332505
} | C23H23Cl2NO4 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1ccc(Cl)cc1Cl', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[7*]=C1CN(C)CC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1ccc(Cl... |
CC(NC(=O)NCCO)c1ccc(-c2cncnc2)cc1 | {
"ESOL (logS)": -5.795820000000001,
"LogP": 1.4961,
"Molecular Weight": 286.33500000000004,
"QED": 0.776982684017327
} | C15H18N4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[16*]c1ccc([16*])cc1', '[16*]c1cncnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cncnc1', ['16', '16']]] |
C[C@H](O)/C=C/[C@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C | {
"ESOL (logS)": -3.1759203999999994,
"LogP": 1.3274,
"Molecular Weight": 228.33199999999997,
"QED": 0.6248233271319772
} | C13H24O3 | ['[7*]=C[C@H](C)O', '[7*]=C[C@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C'] | [['[7*]=C[C@H](C)O', '[7*]=C[C@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C', ['7', '7']]] |
CN(CC(=O)Nc1ccccc1Br)Cc1nc(O)c2ccccc2n1 | {
"ESOL (logS)": -7.561928800000001,
"LogP": 3.168400000000001,
"Molecular Weight": 401.2640000000001,
"QED": 0.6869165533758944
} | C18H17BrN4O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Br', '[4*]C[8*]', '[14*]c1nc(O)c2ccccc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(O)c2ccccc2n1', ['8', '14']]] |
N[C@@H](Cc1cc(Cl)c(NC(=O)c2ccccc2)cc1CCC(=O)O)C(=O)O | {
"ESOL (logS)": -9.2703596,
"LogP": 2.5639,
"Molecular Weight": 390.8230000000002,
"QED": 0.5477111417487603
} | C19H19ClN2O5 | ['[8*]C[C@H](N)C(=O)O', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[8*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C[C@H](N)C(=O)O', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['8', '16']]] |
NC1CCC(OC(=O)c2cc3cc(CCl)ccc3oc2=O)CC1 | {
"ESOL (logS)": -5.6097344000000025,
"LogP": 2.9585000000000017,
"Molecular Weight": 335.78700000000015,
"QED": 0.5294519444044744
} | C17H18ClNO4 | ['[15*]C1CCC(N)CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2oc(=O)c([16*])cc2c1', '[8*]CCl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC(N)CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['6', '16']], ['[8*]CCl', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['8', '16']]] |
Cn1nccc1C(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12 | {
"ESOL (logS)": -4.081730400000001,
"LogP": 2.767800000000001,
"Molecular Weight": 347.422,
"QED": 0.7363967657492781
} | C20H21N5O | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)Nc1ccccc1-n1cccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)Nc1ccccc1-n1cccc12', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']]] |
CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C | {
"ESOL (logS)": -16.481655400000008,
"LogP": 0.5711000000000073,
"Molecular Weight": 626.7520000000003,
"QED": 0.11277351921660776
} | C29H50N6O9 | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1'... |
CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCNC(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(NC(=O)CCl)cc54)c3C)n1[B-]2(F)F | {
"ESOL (logS)": -13.750926200000002,
"LogP": 4.592340000000003,
"Molecular Weight": 689.96,
"QED": 0.09198129591752968
} | C34H35BClF2N7O4 | ['[14*]c1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C)C1=C2', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1[nH]c(C)c([16*])c1C', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C(=O)CCl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[7*]=Cc1[nH]c(C)c([16*])... |
CC(C)(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-] | {
"ESOL (logS)": -3.6899650000000053,
"LogP": -4.5104999999999915,
"Molecular Weight": 360.9000000000001,
"QED": 0.29266628924400895
} | C14H29ClO6S | ['[4*]CC(C)(C)C', '[3*]O[3*]', '[4*][C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO', '[Cl-]'] | [['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1[13*]', ['3', '4']], ['[8*]CO', '[4*][C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']]] |
CC(C)(C)c1ccc(-c2nc(CNCc3ccccc3OC(F)(F)F)co2)cc1 | {
"ESOL (logS)": -10.128803400000002,
"LogP": 5.827500000000005,
"Molecular Weight": 404.432,
"QED": 0.5617444373545755
} | C22H23F3N2O2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*... |
COc1cccc(S(=O)(=O)NCC2(O)CCCC2)c1 | {
"ESOL (logS)": -5.718781,
"LogP": 1.2786,
"Molecular Weight": 285.365,
"QED": 0.8542329125164553
} | C13H19NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1(O)CCCC1', ['8', '15']]] |
COc1ccc(CCC(=O)NCc2nc(C)sc2C)cc1F | {
"ESOL (logS)": -7.937594200000001,
"LogP": 3.156640000000002,
"Molecular Weight": 322.40500000000003,
"QED": 0.8886287521495038
} | C16H19FN2O2S | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)sc1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
O=C(NCC1Cc2ccccc2O1)Nc1ccc(-n2cncn2)nc1 | {
"ESOL (logS)": -5.4835259999999995,
"LogP": 1.7874999999999999,
"Molecular Weight": 336.355,
"QED": 0.7573922646963861
} | C17H16N6O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[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*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
NC(=O)CCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2 | {
"ESOL (logS)": -16.805825400000003,
"LogP": 5.551900000000005,
"Molecular Weight": 695.182,
"QED": 0.18043198664277763
} | C37H38ClF3N4O4 | ['[1*]C(=O)CCC(N)=O', '[1*]C(=O)C1=C(c2ccc([16*])cc2)CC2CN([5*])CC1N2', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1c(F)ccc(F)c1F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[1*]C(=O)CCC(N)=O', '[1*]C(=O)C1=C(c2ccc([16*])cc2)CC2CN([5*])CC1N2', ['1', '5']], ['[1*]C(=O)C1=C(c2ccc([16*])cc2)CC2CN([5*])CC1N2', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)ccc(F)c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*... |
CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.5687572,
"LogP": 3.3468000000000018,
"Molecular Weight": 257.786,
"QED": 0.8418090217876909
} | C12H16ClNOS | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O | {
"ESOL (logS)": -2.5325705999999997,
"LogP": 0.43910000000000005,
"Molecular Weight": 172.24799999999996,
"QED": 0.564898585365124
} | C9H18NO2+ | ['[13*][C@H]1CC(=O)[C@H](C)O1', '[4*]C[8*]', '[5*][N+](C)(C)C'] | [['[4*]C[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1CC(=O)[C@H](C)O1', ['8', '13']]] |
CCCC(=O)NC(C)c1cc2cccc(OC)c2o1 | {
"ESOL (logS)": -7.049971200000002,
"LogP": 3.418700000000002,
"Molecular Weight": 261.32099999999997,
"QED": 0.8968156275803418
} | C15H19NO3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cc2cccc([16*])c2o1', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1cc2cccc([16*])c2o1', ['8', '14']]] |
O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(C3CCOCC3)C[C@H]2CN1Cc1ccncc1 | {
"ESOL (logS)": -6.337452800000003,
"LogP": 2.4174000000000007,
"Molecular Weight": 529.4340000000004,
"QED": 0.5734004336256727
} | C21H25F6N3O6 | ['O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', '[5*]N1C[C@H]2CN([10*])C(=O)[C@H]2C1', '[15*]C1CCOCC1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[5*]N1C[C@H]2CN([10*])C(=O)[C@H]2C1', '[15*]C1CCOCC1', ['5', '15']], ['[8*]C[8*]', '[5*]N1C[C@H]2CN([10*])C(=O)[C@H]2C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)Nc1ccc(CNc2ccc(F)c(F)c2F)cc1 | {
"ESOL (logS)": -6.675383200000001,
"LogP": 3.674400000000002,
"Molecular Weight": 294.27599999999995,
"QED": 0.8446637265504039
} | C15H13F3N2O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)OCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)o1 | {
"ESOL (logS)": -9.089354000000004,
"LogP": 5.489000000000003,
"Molecular Weight": 411.8200000000001,
"QED": 0.43745595375866864
} | C21H15ClFN3O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[14*]c1ncnc2ccc([16*])cc12', ['14', '16']]] |
Cc1nc(CC(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)cs1 | {
"ESOL (logS)": -6.3365668,
"LogP": 1.91732,
"Molecular Weight": 341.3960000000001,
"QED": 0.7396961173806573
} | C16H15N5O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1ccc([14*])n1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O | {
"ESOL (logS)": -9.341278400000002,
"LogP": 3.918420000000002,
"Molecular Weight": 471.39900000000017,
"QED": 0.6281150620285565
} | C23H27BrN4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[7*]=Cc1[nH]c2c(c1C)C(=O)N([10*])CC2', '[7*]=C1C(=O)Nc2ccc(Br)cc21'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1[nH]c2c(c1C)C(=O)N([10*])CC2', '[7*]=C1C(=O)Nc2ccc(Br)cc21', ['7', '7']], ['[4*]CC[8*]', '[7*]=Cc1[nH]c2c(c1C)C(=O)N([10*])CC2', ['8', '10']]] |
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)OC[C@@H]21 | {
"ESOL (logS)": -3.9108972000000013,
"LogP": 4.154500000000004,
"Molecular Weight": 266.3809999999999,
"QED": 0.61767991051152
} | C16H26O3 | ['CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)OC[C@@H]21'] | [] |
COc1ccccc1CNC(=O)c1c(C)oc2nc[nH]c(=O)c12 | {
"ESOL (logS)": -5.391306199999999,
"LogP": 1.7631199999999998,
"Molecular Weight": 313.313,
"QED": 0.7647247415147023
} | C16H15N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)oc2nc[nH]c(=O)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)oc2nc[nH]c(=O)c12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(C(=O)Cn2cc(N)cn2)c(OC)c1C | {
"ESOL (logS)": -5.8394162000000005,
"LogP": 1.67382,
"Molecular Weight": 275.308,
"QED": 0.8396393458976599
} | C14H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', '[6*]C(=O)C[8*]', '[9*]n1cc(N)cn1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1[16*]', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c(C)c1[16*]', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc(N)cn1', ['8', '9']]] |
COCc1nc(C(=O)N(CCc2cccc(F)c2)C2CC2)cs1 | {
"ESOL (logS)": -8.893196200000002,
"LogP": 3.275900000000002,
"Molecular Weight": 334.41600000000005,
"QED": 0.7802941075232613
} | C17H19FN2O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc(F)c... |
CC1CN(C(=O)c2ccc[nH]2)CC12CCN(c1ccsc1)C2=O | {
"ESOL (logS)": -4.7310170000000005,
"LogP": 2.591400000000001,
"Molecular Weight": 329.425,
"QED": 0.920564073154244
} | C17H19N3O2S | ['[5*]N1CC(C)C2(CCN([10*])C2=O)C1', '[1*]C([6*])=O', '[14*]c1ccc[nH]1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)C2(CCN([10*])C2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[5*]N1CC(C)C2(CCN([10*])C2=O)C1', '[16*]c1ccsc1', ['10', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@... | {
"ESOL (logS)": -120.72050439999975,
"LogP": -14.841520000000308,
"Molecular Weight": 4443.009999999991,
"QED": 0.009762943589582523
} | C197H314N56O61 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*... |
NC(=O)C1CCCN1C(=O)Cc1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -4.6355710000000006,
"LogP": 1.5841999999999996,
"Molecular Weight": 286.3750000000001,
"QED": 0.9167177432455442
} | C17H22N2O2 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']]] |
O=S(=O)(c1ccc2ncnc(NCc3ccc(Cl)nc3)c2c1)N1CCCCC1 | {
"ESOL (logS)": -7.852003400000004,
"LogP": 3.464900000000002,
"Molecular Weight": 417.92200000000025,
"QED": 0.6393126726870134
} | C19H20ClN5O2S | ['[12*]S(=O)(=O)c1ccc2ncnc([14*])c2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc2ncnc([14*])c2c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ncnc([14*])c2c1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
O=C1CCC(C(=O)N2CCc3ccccc3C2Cc2ccccc2)N1 | {
"ESOL (logS)": -5.594628800000001,
"LogP": 2.6337,
"Molecular Weight": 334.419,
"QED": 0.9379933429848255
} | C21H22N2O2 | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1C[8*]', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[5*]N1CCc2ccccc2C1C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)Nc1ccc(Cc2ccncc2)cc1 | {
"ESOL (logS)": -6.166795000000001,
"LogP": 3.240800000000002,
"Molecular Weight": 256.305,
"QED": 0.9131897630041782
} | C15H16N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1nnc(C(C)N2CCN(C(=O)CC(C)c3ccccc3)CC2)o1 | {
"ESOL (logS)": -7.0826692000000016,
"LogP": 2.777020000000001,
"Molecular Weight": 342.4430000000001,
"QED": 0.8359742534010427
} | C19H26N4O2 | ['[14*]c1nnc(C)o1', '[4*]C([8*])C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nnc(C)o1', ['8', '14']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1 | {
"ESOL (logS)": -5.8218092,
"LogP": 2.575,
"Molecular Weight": 268.316,
"QED": 0.8950135060485623
} | C16H16N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(NCc2ccccc2C(N)=O)ccc1Br | {
"ESOL (logS)": -6.700220000000001,
"LogP": 3.4685200000000016,
"Molecular Weight": 319.202,
"QED": 0.9064970853662742
} | C15H15BrN2O | ['[16*]c1ccc(Br)c(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1n[nH]c(C2CN(C(=O)c3cc4c(s3)CCC4)CCO2)n1 | {
"ESOL (logS)": -4.080615000000002,
"LogP": 1.8770200000000001,
"Molecular Weight": 318.4020000000001,
"QED": 0.9175318949339131
} | C15H18N4O2S | ['[14*]c1nc(C)n[nH]1', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCC2', ['6', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1nc(C)n[nH]1', ['13', '14']]] |
CS(=O)(=O)O[C@@H]1CCC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)C1 | {
"ESOL (logS)": -6.526758400000003,
"LogP": 3.9486000000000034,
"Molecular Weight": 372.4420000000001,
"QED": 0.5140633103127581
} | C20H20O5S | ['[3*]OS(C)(=O)=O', '[15*][C@@H]1CCC[C@@H]([15*])C1', '[14*]c1cc(=O)c2ccc3ccccc3c2o1'] | [['[3*]OS(C)(=O)=O', '[15*][C@@H]1CCC[C@@H]([15*])C1', ['3', '15']], ['[14*]c1cc(=O)c2ccc3ccccc3c2o1', '[15*][C@@H]1CCC[C@@H]([15*])C1', ['14', '15']]] |
COC(=O)CCNC(=O)CN1CCOc2ccc(F)cc21 | {
"ESOL (logS)": -5.4244416,
"LogP": 0.7038,
"Molecular Weight": 296.298,
"QED": 0.8103446038352708
} | C14H17FN2O4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccc(F)cc21', ['4', '5']]] |
COc1ccc(-n2c(Cn3cccn3)n[nH]c2=O)cc1 | {
"ESOL (logS)": -4.532755999999999,
"LogP": 0.8139999999999998,
"Molecular Weight": 271.28000000000003,
"QED": 0.7615249966392404
} | C13H13N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])n[nH]c1=O', '[8*]C[8*]', '[9*]n1cccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '14']], ['[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOC(=O)c1c(C)oc2ncn(CCOC)c(=O)c12 | {
"ESOL (logS)": -5.5219786,
"LogP": 1.1210200000000001,
"Molecular Weight": 280.28,
"QED": 0.7631012923815753
} | C13H16N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cnc2oc(C)c([16*])c2c1=O', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cnc2oc(C)c([16*])c2c1=O', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnc2oc(C)c([16*])c2c1=O', ['8', '9']]] |
Cc1ccccc1-c1ccc(OCCN(C)CC(=O)O)c(C(=O)c2cccs2)c1 | {
"ESOL (logS)": -11.383267000000004,
"LogP": 4.349720000000003,
"Molecular Weight": 409.50700000000006,
"QED": 0.532390103971324
} | C23H23NO4S | ['[16*]c1ccccc1C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]CC(=O)O', '[6*]C([6*])=O', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1ccccc1C', ... |
CCc1nnc(CN(CC)C(=O)CN2CC3(CCCC3)CC2=O)o1 | {
"ESOL (logS)": -7.14052,
"LogP": 1.7731999999999997,
"Molecular Weight": 334.42000000000013,
"QED": 0.79200394280062
} | C17H26N4O3 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[10*]N1CC2(CCCC2)CC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CC2(CCCC2)CC1=O', ['8', '10']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
Cl.N=C(N)c1ccc(OCc2ccccn2)cc1 | {
"ESOL (logS)": -5.5959897000000005,
"LogP": 2.3664700000000005,
"Molecular Weight": 263.728,
"QED": 0.6570407797907796
} | C13H14ClN3O | ['Cl', '[16*]c1ccc(C(=N)N)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(Sc1nc(C(C)(C)C)n[nH]1)C(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.290879600000001,
"LogP": 2.9502000000000006,
"Molecular Weight": 348.42800000000017,
"QED": 0.8259425447216459
} | C16H20N4O3S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[8*]C(C)(C)C', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O | {
"ESOL (logS)": -20.876607000000003,
"LogP": 0.9407000000000079,
"Molecular Weight": 711.9299999999998,
"QED": 0.08223051462330343
} | C36H53N7O6S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CCCCN'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCN', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[... |
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