smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)c1cnc2c(-c3ccc(F)cc3)c(C)nn2c1C | {
"ESOL (logS)": -4.926046400000001,
"LogP": 3.354840000000002,
"Molecular Weight": 283.30600000000004,
"QED": 0.6775025437238045
} | C16H14FN3O | ['[6*]C(C)=O', '[16*]c1cnc2c([16*])c(C)nn2c1C', '[16*]c1ccc(F)cc1'] | [['[6*]C(C)=O', '[16*]c1cnc2c([16*])c(C)nn2c1C', ['6', '16']], ['[16*]c1cnc2c([16*])c(C)nn2c1C', '[16*]c1ccc(F)cc1', ['16', '16']]] |
COc1cc2ccccc2cc1C(=O)Nc1c(C)cc(N)cc1C | {
"ESOL (logS)": -6.425266600000001,
"LogP": 4.299740000000002,
"Molecular Weight": 320.39200000000005,
"QED": 0.7071953355526231
} | C20H20N2O2 | ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(N)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(N)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', ['6', '16']]] |
CCc1ccc2c(c1)S(=O)(=O)N=C(NC(C)(C)CO)N2 | {
"ESOL (logS)": -4.055966999999999,
"LogP": 1.0796999999999999,
"Molecular Weight": 297.38,
"QED": 0.7764002152884073
} | C13H19N3O3S | ['[8*]CC', '[5*]NC1=NS(=O)(=O)c2cc([16*])ccc2N1', '[4*]C(C)(C)CO'] | [['[4*]C(C)(C)CO', '[5*]NC1=NS(=O)(=O)c2cc([16*])ccc2N1', ['4', '5']], ['[8*]CC', '[5*]NC1=NS(=O)(=O)c2cc([16*])ccc2N1', ['8', '16']]] |
CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1 | {
"ESOL (logS)": -9.395726800000002,
"LogP": 5.362000000000005,
"Molecular Weight": 550.9139999999999,
"QED": 0.5147689606428766
} | C27H30Cl3N3O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C([15*])C1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[5*]N1CC[C@@H]([15*])C([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c... |
CCc1nn(Cc2ccc(NC(=O)c3cc4ccc(F)cc4[nH]3)cc2)c(CC)c1CC(=O)O | {
"ESOL (logS)": -10.948967600000001,
"LogP": 4.556000000000002,
"Molecular Weight": 448.4980000000002,
"QED": 0.3679931858075161
} | C25H25FN4O3 | ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc(F)cc2[nH]1', '[8*]CC', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(F)cc2[nH]1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '14']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c1[14*]'... |
C=C1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOC(=O)OC(C)(C)C)C(=O)N1 | {
"ESOL (logS)": -12.909301400000004,
"LogP": 4.307900000000003,
"Molecular Weight": 593.7620000000004,
"QED": 0.2506584012798641
} | C31H51N3O8 | ['[13*][C@@H]1NC(=O)[C@@H](C)NC(=O)/C=C/C(=C)NC(=O)[C@@H]([15*])[C@H]([13*])OC1=O', '[8*]C(C)C', '[8*][C@H](C)CCCCCC', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H](C)NC(=O)/C=C/C(=C)NC(=O)[C@@H]([15*])[C@H]([13*])OC1=O', ['8', '13']], ['[8*][C@H](C)CCCCCC', '[13*][C@@H]1... |
COc1cccc(CN(C)S(=O)(=O)Cc2ccccc2)c1OC | {
"ESOL (logS)": -8.514963000000002,
"LogP": 2.6656000000000013,
"Molecular Weight": 335.42500000000007,
"QED": 0.7804896854577476
} | C17H21NO4S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
COc1c(O[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CNC(C)=O)CC2 | {
"ESOL (logS)": -10.5792942,
"LogP": 2.1155,
"Molecular Weight": 602.666,
"QED": 0.14298060706707877
} | C28H34N4O9S | ['[3*]OC', '[4*]C[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CN=[N+]=[N-]', '[3*]OC', '[11*]SC', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[4*]C[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]O[3*]', '[4*]C[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC... |
C[S+]([O-])c1ccccc1O | {
"ESOL (logS)": -2.0621251999999997,
"LogP": 1.1296,
"Molecular Weight": 156.206,
"QED": 0.6192349754144267
} | C7H8O2S | ['C[S+]([O-])c1ccccc1O'] | [] |
CCCOCC(=O)Nc1ccc(N)c(C(F)(F)F)c1 | {
"ESOL (logS)": -6.5940006,
"LogP": 2.6527000000000003,
"Molecular Weight": 276.258,
"QED": 0.6415878885745355
} | C12H15F3N2O2 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(N)c([16*])c1', ['8', '16']]] |
C#C[C@]1(O)CCC2[C@@H]3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c(SCC)n6CCC)n5)ccc4C3CC[C@@]21C | {
"ESOL (logS)": -13.424226800000003,
"LogP": 8.167100000000005,
"Molecular Weight": 610.7990000000001,
"QED": 0.1681367669486659
} | C36H39FN4O2S | ['[16*]c1ccc2c(c1)CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@]2(O)C#C', '[3*]O[3*]', '[14*]c1nc([14*])nc(F)n1', '[9*]n1c([14*])c2ccccc2c1[14*]', '[11*]S[11*]', '[4*]CC', '[8*]CCC'] | [['[3*]O[3*]', '[14*]c1nc([14*])nc(F)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@]2(O)C#C', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])c2ccccc2c1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])c2ccccc2c1[14*]', ['11', '14']], ['[14*]c1nc([14*... |
Cc1ccc(CN2CC(C(=O)Nc3cccc(C#N)c3)CC2=O)cc1 | {
"ESOL (logS)": -6.400981200000002,
"LogP": 2.853900000000001,
"Molecular Weight": 333.39100000000013,
"QED": 0.9348343169426179
} | C20H19N3O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)CNC(=O)CS(=O)(=O)c1ccccc1Cl | {
"ESOL (logS)": -6.2607778,
"LogP": 1.8858999999999997,
"Molecular Weight": 289.784,
"QED": 0.9001477713296094
} | C12H16ClNO3S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccccc1Cl'] | [['[1*]C(=O)CS(=O)(=O)c1ccccc1Cl', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)c(C)c1 | {
"ESOL (logS)": -5.2560464000000024,
"LogP": 4.951540000000003,
"Molecular Weight": 272.351,
"QED": 0.5214546943230344
} | C19H16N2 | ['[16*]c1ccc(C)cc1C', '[14*]c1[nH]ccc2c3ccccc3nc1-2'] | [['[14*]c1[nH]ccc2c3ccccc3nc1-2', '[16*]c1ccc(C)cc1C', ['14', '16']]] |
O=c1c2ccccc2nnn1CCOc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.930801600000001,
"LogP": 2.523900000000001,
"Molecular Weight": 301.73299999999995,
"QED": 0.7428270403783745
} | C15H12ClN3O2 | ['[9*]n1nnc2ccccc2c1=O', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
Cc1cccc(-c2nc(Nc3ccncn3)c3sccc3n2)n1 | {
"ESOL (logS)": -5.783413800000002,
"LogP": 3.595320000000002,
"Molecular Weight": 320.3810000000001,
"QED": 0.621376649539798
} | C16H12N6S | ['[14*]c1cccc(C)n1', '[14*]c1nc([14*])c2sccc2n1', '[5*]N[5*]', '[14*]c1ccncn1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccncn1', ['5', '14']], ['[14*]c1cccc(C)n1', '[14*]c1nc([14*])c2sccc2n1', ['14', '14']]] |
CC(C)c1cc(C(=O)NC2CCc3c(O)cccc32)n[nH]1 | {
"ESOL (logS)": -5.1064314,
"LogP": 2.6560000000000006,
"Molecular Weight": 285.347,
"QED": 0.8109405015344191
} | C16H19N3O2 | ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]NC1CCc2c(O)cccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCc2c(O)cccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CC(C)(C)OC(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O | {
"ESOL (logS)": -5.282171200000002,
"LogP": 3.481300000000002,
"Molecular Weight": 359.8310000000001,
"QED": 0.8401414512872069
} | C15H18ClNO5S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1C([13*])SC[C@H]1[13*]', '[16*]c1cc(Cl)ccc1O', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C([13*])SC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[6*]C(=O)O', '[5*]N1C([13*])SC[C@H]1[13*]', ['6', '13']], ['[5*]N1C([13*])SC[C@H]1[13*]', '[16*]c1cc(Cl)ccc1O', ['13', '16']]] |
CC(NC(=O)Nc1cccnc1)c1cccc(OC(F)F)c1 | {
"ESOL (logS)": -7.361651,
"LogP": 3.5657000000000014,
"Molecular Weight": 307.29999999999995,
"QED": 0.8873988063960818
} | C15H15F2N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC(=O)c1ccc(OC(=O)c2ccncc2)cc1 | {
"ESOL (logS)": -5.941597600000001,
"LogP": 2.8935000000000013,
"Molecular Weight": 255.273,
"QED": 0.4786007319521247
} | C15H13NO3 | ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
O=C(CN1C=Nc2ccccc2S1(=O)=O)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.621553800000002,
"LogP": 2.7223000000000015,
"Molecular Weight": 340.40400000000017,
"QED": 0.8070062497269086
} | C18H16N2O3S | ['[4*]CC([6*])=O', '[5*]N1C=Nc2ccccc2S1(=O)=O', '[16*]c1ccc2c(c1)CCC2'] | [['[4*]CC([6*])=O', '[5*]N1C=Nc2ccccc2S1(=O)=O', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']]] |
C#CCNC(=O)NCC(C)Oc1ccccc1OC | {
"ESOL (logS)": -6.455102799999999,
"LogP": 1.3948999999999996,
"Molecular Weight": 262.309,
"QED": 0.7617307820234245
} | C14H18N2O3 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']]] |
CCSc1nnc2n(CC)c(=O)c3ccccc3n12 | {
"ESOL (logS)": -4.7359068,
"LogP": 2.1761,
"Molecular Weight": 274.34900000000005,
"QED": 0.6868920548175522
} | C13H14N4OS | ['[4*]CC', '[11*]S[11*]', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', '[8*]CC'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', ['8', '9']], ['[11*]S[11*]', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', ['11', '14']]] |
COc1ccc(C)cc1N1CC(C(=O)Nc2cccc(C)n2)CC1=O | {
"ESOL (logS)": -6.274392200000001,
"LogP": 2.698640000000001,
"Molecular Weight": 339.3950000000001,
"QED": 0.9295498902150695
} | C19H21N3O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1[16*]', ['10', '16']]] |
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -25.944212,
"LogP": 5.657600000000005,
"Molecular Weight": 1069.0199999999998,
"QED": 0.024183595720034187
} | C46H62N12O14P2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H](C)N[P@](=O)(CO[3*])O[3*]', '[4*][C@H](C)C[8*]', '[9*]n1cnc2c(N)ncnc21', '[16*]c1ccccc1', '[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H](C)N[P@](=O)(CO[3*])O[3*]', '[4*][C@H](C)C[8*]', '[9*]n1cnc2c(N)ncnc21', '[16*]c1ccccc1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[1*]C(=O)[C@H](C)N[P@](=O)(CO[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)N[P@](=O)(CO[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)N[P@](=O)(CO[3*])O[3*]', '[4*][C@H](C)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)N[... |
CCC[NH+]1CCN(C(=O)[C@@H]2C=C(c3ccc(Cl)cc3)N=N2)CC1 | {
"ESOL (logS)": -5.646838600000001,
"LogP": 1.6524,
"Molecular Weight": 333.84300000000013,
"QED": 0.8946585356750321
} | C17H22ClN4O+ | ['[4*]CCC', '[5*]N1CC[NH+]([5*])CC1', '[1*]C([6*])=O', '[13*][C@@H]1C=C(c2ccc(Cl)cc2)N=N1'] | [['[1*]C([6*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1C=C(c2ccc(Cl)cc2)N=N1', ['6', '13']]] |
O=C1OCCCN1CCn1cc(Cn2c(=O)oc3ccccc32)nn1 | {
"ESOL (logS)": -5.8189846,
"LogP": 1.0766,
"Molecular Weight": 343.343,
"QED": 0.687717220117094
} | C16H17N5O4 | ['[10*]N1CCCOC1=O', '[8*]CC[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[8*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[8*]CC[8*]', '[10*]N1CCCOC1=O', ['8', '10']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
COc1ccccc1NC(=O)CNC(=O)c1cnn2ncccc12 | {
"ESOL (logS)": -5.7260656,
"LogP": 1.1063999999999994,
"Molecular Weight": 325.32800000000003,
"QED": 0.7320837315906931
} | C16H15N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2ncccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2ncccc12', ['6', '16']]] |
Cn1nc(C(=O)NCc2cccnc2)c2c1CCS(=O)(=O)C2 | {
"ESOL (logS)": -3.7203988,
"LogP": 0.21599999999999953,
"Molecular Weight": 320.3740000000001,
"QED": 0.8726715961809186
} | C14H16N4O3S | ['[14*]c1nn(C)c2c1CS(=O)(=O)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1CS(=O)(=O)CC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
NC(=O)NC=C1C(=O)NC(=O)NC1=O | {
"ESOL (logS)": 0.039646400000000526,
"LogP": -2.0954000000000006,
"Molecular Weight": 198.13799999999998,
"QED": 0.2837852783922709
} | C6H6N4O4 | ['[1*]C(N)=O', '[5*]NC=C1C(=O)NC(=O)NC1=O'] | [['[1*]C(N)=O', '[5*]NC=C1C(=O)NC(=O)NC1=O', ['1', '5']]] |
COC(=O)CNC(=O)C(C)Oc1cccc(F)c1 | {
"ESOL (logS)": -5.348305,
"LogP": 0.8821999999999994,
"Molecular Weight": 255.245,
"QED": 0.7932533306029511
} | C12H14FNO4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
CCOc1ccc(Cl)cc1S(=O)(=O)NC1CCCC1 | {
"ESOL (logS)": -7.024176200000003,
"LogP": 2.959600000000002,
"Molecular Weight": 303.81100000000015,
"QED": 0.9096101253158874
} | C13H18ClNO3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CC(=O)N1CCc2cc(NCc3cccs3)ccc21 | {
"ESOL (logS)": -5.544308600000001,
"LogP": 3.2692000000000014,
"Molecular Weight": 272.37300000000005,
"QED": 0.9297529839360397
} | C15H16N2OS | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2 | {
"ESOL (logS)": -8.282892600000002,
"LogP": 2.837200000000001,
"Molecular Weight": 442.49300000000034,
"QED": 0.5892652719110074
} | C22H22N2O6S | ['[7*]=C1C(=O)Nc2ccc(S(=O)(=O)CC)cc21', '[7*]=Cc1[nH]c2c(c1[16*])C(=O)CCC2', '[8*]CCC(=O)O'] | [['[7*]=C1C(=O)Nc2ccc(S(=O)(=O)CC)cc21', '[7*]=Cc1[nH]c2c(c1[16*])C(=O)CCC2', ['7', '7']], ['[8*]CCC(=O)O', '[7*]=Cc1[nH]c2c(c1[16*])C(=O)CCC2', ['8', '16']]] |
CNC(=O)c1cc(NCCc2ccncc2)ccn1 | {
"ESOL (logS)": -5.6723198,
"LogP": 1.4908,
"Molecular Weight": 256.309,
"QED": 0.8502486621168475
} | C14H16N4O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC | {
"ESOL (logS)": -7.024530000000002,
"LogP": 4.0435000000000025,
"Molecular Weight": 334.3750000000001,
"QED": 0.7821233832603878
} | C20H18N2O3 | ['[3*]OC', '[16*]c1ccc(C2=NNc3cccc4c([16*])ccc2c34)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(C2=NNc3cccc4c([16*])ccc2c34)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2=NNc3cccc4c([16*])ccc2c34)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2=NNc3cccc4c([16*])ccc2c34)cc1[16*]', ['3', '16']]] |
COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1Cl | {
"ESOL (logS)": -6.526123600000002,
"LogP": 3.2056000000000022,
"Molecular Weight": 317.83799999999997,
"QED": 0.9274156722954573
} | C14H20ClNO3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']]] |
COc1ccc(C(C)N(C)C(=O)COc2ccccc2F)cc1 | {
"ESOL (logS)": -8.212233000000001,
"LogP": 3.4327000000000023,
"Molecular Weight": 317.36,
"QED": 0.8191195395763693
} | C18H20FNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H](C(=O)CC[C@@H](C)CO)C1C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -11.998336799999999,
"LogP": 1.2668000000000026,
"Molecular Weight": 742.9439999999996,
"QED": 0.1499559923475602
} | C39H66O13 | ['[8*][C@H](C)C(=O)CC[C@@H](C)CO', '[15*]C1C[C@H]([15*])[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*]C1C[C@H]([15*])[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[... |
COC(C)C(=O)Nc1cccc(NC(=O)C2(C#N)CCCC2)c1 | {
"ESOL (logS)": -6.789275000000002,
"LogP": 2.682480000000001,
"Molecular Weight": 315.37300000000016,
"QED": 0.8736133335505518
} | C17H21N3O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(C#N)CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCC1', ['6', '15']]] |
COC(=O)C(C)Cc1ccc2cc(OC)c(OC)cc2n1 | {
"ESOL (logS)": -6.6441202000000015,
"LogP": 2.603600000000001,
"Molecular Weight": 289.331,
"QED": 0.7918636678801769
} | C16H19NO4 | ['[3*]OC', '[1*]C(=O)C(C)C[8*]', '[14*]c1ccc2cc([16*])c([16*])cc2n1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C(C)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[14*]c1ccc2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1ccc2cc([16*])c([16*])cc2n1', ['3', '16']], ['[1*]C(=O)C(C)C[8*]', '[14*]c1ccc2cc([16*])c([16*])cc2n1', ['8', '14']]] |
Cn1ccnc1CN1CCCN(C(=O)C2CC(=O)N(C3CC3)C2)CC1 | {
"ESOL (logS)": -4.904910400000002,
"LogP": 0.4653000000000016,
"Molecular Weight": 345.4470000000002,
"QED": 0.7956687372802586
} | C18H27N5O2 | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CC1', ['10', '15']]] |
CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1ccc(=O)nc1SCc1ccc(F)cc1 | {
"ESOL (logS)": -16.752032600000007,
"LogP": 6.365700000000007,
"Molecular Weight": 593.1680000000003,
"QED": 0.1334347679593397
} | C32H34ClFN4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)nc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']],... |
Cn1cc(O)n(-c2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O | {
"ESOL (logS)": -5.9765016,
"LogP": 0.6406999999999995,
"Molecular Weight": 476.91300000000007,
"QED": 0.3641642577804307
} | C23H25ClN2O7 | ['[9*]n1c(O)cn(C)c1=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[9*]n1c(O)cn(C)c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[13*]C1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(Cl)c([16*])c1',... |
COc1cc(C2NC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1O | {
"ESOL (logS)": -18.370127000000004,
"LogP": -0.07939999999999875,
"Molecular Weight": 843.8950000000001,
"QED": 0.031522488193432306
} | C41H49N9O11 | ['[3*]OC', '[13*]C1Cc2c([nH]c3ccccc23)C(c2cc([16*])c(O)c([16*])c2)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1Cc2c([nH]c3ccccc23)C(c2cc([16*])c(O)c([16*])c2)N1', ['3', '16']], ['[3*]OC', '[13*]C1Cc2c(... |
COc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12 | {
"ESOL (logS)": -7.908004800000002,
"LogP": 3.0808000000000018,
"Molecular Weight": 465.98400000000015,
"QED": 0.5757478806771517
} | C20H20ClN3O4S2 | ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']]] |
Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)ncc1-c1ccnc(C(F)(F)F)c1 | {
"ESOL (logS)": -9.256663600000001,
"LogP": 4.139920000000003,
"Molecular Weight": 488.47000000000014,
"QED": 0.5324063973084627
} | C23H23F3N6O3 | ['[14*]c1cc(C)c([16*])cn1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*][C@@H](C)O', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*][C@@H](C)O', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[14*]c1cc(C)c([16*])cn1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1c... |
CN(C)c1ccc(C(=O)N2CCN(Cc3cscn3)CC2)cc1F | {
"ESOL (logS)": -6.0832774,
"LogP": 2.3062000000000005,
"Molecular Weight": 348.44700000000006,
"QED": 0.850058633744313
} | C17H21FN4OS | ['[5*]N(C)C', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
CN(C)c1ccc(/C=C2\C(=O)Nc3cc(F)ccc32)cc1 | {
"ESOL (logS)": -5.004543600000001,
"LogP": 3.384400000000001,
"Molecular Weight": 282.318,
"QED": 0.8563561996936871
} | C17H15FN2O | ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2cc(F)ccc21'] | [['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2cc(F)ccc21', ['7', '7']]] |
CCN1C2=NCCCN2c2cc(C)c(C)cc21 | {
"ESOL (logS)": -3.5107746000000004,
"LogP": 2.7094400000000007,
"Molecular Weight": 229.327,
"QED": 0.737052446407523
} | C14H19N3 | ['[4*]CC', '[5*]N1C2=NCCCN2c2cc(C)c(C)cc21'] | [['[4*]CC', '[5*]N1C2=NCCCN2c2cc(C)c(C)cc21', ['4', '5']]] |
Cc1cc(C(=O)N2CC(C(=O)NCCc3ccccc3)C2)no1 | {
"ESOL (logS)": -6.043583,
"LogP": 1.4139199999999996,
"Molecular Weight": 313.3570000000001,
"QED": 0.9054800911610398
} | C17H19N3O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCNC(c5ccccc5)C4)cc(=O)oc3c2C)OC1(C)C | {
"ESOL (logS)": -11.338474400000003,
"LogP": 3.999640000000003,
"Molecular Weight": 631.7260000000001,
"QED": 0.19349481185361456
} | C35H41N3O8 | ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(C)[nH]1', '[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1C', '[4*]C[8*]', '[5*]N1CCNC([13*])C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc2... |
C=CC(CCCCCC)C1CC(CCCCCCCCCCC)OP(=O)(OC)O1 | {
"ESOL (logS)": -20.989137000000003,
"LogP": 8.608500000000005,
"Molecular Weight": 430.61000000000024,
"QED": 0.1239823083791369
} | C24H47O4P | ['[8*]C(C=C)CCCCCC', '[13*]C1CC([13*])OP(=O)(OC)O1', '[8*]CCCCCCCCCCC'] | [['[8*]C(C=C)CCCCCC', '[13*]C1CC([13*])OP(=O)(OC)O1', ['8', '13']], ['[8*]CCCCCCCCCCC', '[13*]C1CC([13*])OP(=O)(OC)O1', ['8', '13']]] |
CCCCCCCCCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)Oc1ccc(-c2noc(=O)[nH]2)cc1 | {
"ESOL (logS)": -23.526062200000005,
"LogP": 6.917300000000006,
"Molecular Weight": 608.7360000000002,
"QED": 0.09080895915419092
} | C33H44N4O7 | ['[4*]CCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc(=O)[nH]1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc(=O)[nH]1'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1noc(=O)[nH]1'... |
CC(=O)NC(C(=O)Nc1nc(C(C)(C)C)cs1)C1CCCC1 | {
"ESOL (logS)": -6.346084400000002,
"LogP": 3.0740000000000016,
"Molecular Weight": 323.46200000000016,
"QED": 0.8942839712418864
} | C16H25N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COc1cccc(NC(=O)c2ccc3ccccc3n2)c1 | {
"ESOL (logS)": -5.7238192,
"LogP": 3.495700000000001,
"Molecular Weight": 278.311,
"QED": 0.7974446437628284
} | C17H14N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
CS(=O)(=O)NCC1(c2cccs2)CCCC1 | {
"ESOL (logS)": -5.4729882,
"LogP": 2.1090999999999998,
"Molecular Weight": 259.396,
"QED": 0.8998926711056406
} | C11H17NO2S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[14*]c1cccs1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
CC1CC(C)CN(S(=O)(=O)NCc2cc3ccccc3[nH]2)C1 | {
"ESOL (logS)": -6.0914912,
"LogP": 2.4802,
"Molecular Weight": 321.4460000000001,
"QED": 0.9084044766427246
} | C16H23N3O2S | ['[5*]NS(=O)(=O)N1CC(C)CC(C)C1', '[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]NS(=O)(=O)N1CC(C)CC(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1', ['8', '14']]] |
O=C(CC1CCN(CCc2ccc(F)cc2)CC1)c1ccc(F)cc1 | {
"ESOL (logS)": -9.107334400000003,
"LogP": 4.492300000000005,
"Molecular Weight": 343.41700000000003,
"QED": 0.7203169623323308
} | C21H23F2NO | ['[6*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)CCNC(=O)Nc1ccc(CCN2CCOCC2)cc1 | {
"ESOL (logS)": -8.3897908,
"LogP": 2.7289000000000003,
"Molecular Weight": 319.44900000000007,
"QED": 0.8123448045687872
} | C18H29N3O2 | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCC(=O)c1cc(F)ccc1F)c1cccc(F)c1 | {
"ESOL (logS)": -6.1315708,
"LogP": 2.7166000000000015,
"Molecular Weight": 293.24399999999997,
"QED": 0.881018852030537
} | C15H10F3NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1cc(F)ccc1F', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']]] |
CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O | {
"ESOL (logS)": -8.6619066,
"LogP": 1.83452,
"Molecular Weight": 377.4450000000001,
"QED": 0.7223562924130895
} | C18H27N5O4 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[8*]CC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]CCC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8'... |
COc1ccc(OC)c(-c2cc(C(=O)OCC3CCCO3)no2)c1 | {
"ESOL (logS)": -7.582306000000001,
"LogP": 2.6946000000000003,
"Molecular Weight": 333.3400000000001,
"QED": 0.7518601519070858
} | C17H19NO6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1cc([14*])on1', ... |
CC(C)c1nccc(CN(C)C(C)C(=O)N(C)C)n1 | {
"ESOL (logS)": -5.8654676,
"LogP": 1.5085,
"Molecular Weight": 264.37299999999993,
"QED": 0.8086057153184913
} | C14H24N4O | ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C([4*])C', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccnc([14*])n1', ['8', '14']]] |
Cc1cccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)c1 | {
"ESOL (logS)": -9.363885000000003,
"LogP": 4.156120000000003,
"Molecular Weight": 461.53700000000026,
"QED": 0.5976873057653387
} | C27H28FN3O3 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1ccc(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -7.106514000000002,
"LogP": 2.8184200000000015,
"Molecular Weight": 331.43700000000007,
"QED": 0.9161636430935762
} | C18H21NO3S | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
CCCCNc1nnc(-c2nnc3sccn23)s1 | {
"ESOL (logS)": -6.2727874,
"LogP": 2.5213,
"Molecular Weight": 280.382,
"QED": 0.7273091832292815
} | C10H12N6S2 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1nnc2sccn12'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1nnc2sccn12', ['14', '14']]] |
COC(=O)c1ccc2c(c1)OCC(=O)N2CC(=O)N1CCCCCC1 | {
"ESOL (logS)": -4.886330600000001,
"LogP": 1.6011999999999997,
"Molecular Weight": 346.3830000000002,
"QED": 0.7772524684722678
} | C18H22N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[1*]C(=O)CN1C(=O)COc2cc([16*])ccc21', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CN1C(=O)COc2cc([16*])ccc21', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)CN1C(=O)COc2cc([16*])ccc21', ['6', '16']]] |
CCC(CNC(=O)Nc1ncn(CC)n1)N1CCOCC1 | {
"ESOL (logS)": -5.923614000000001,
"LogP": 0.5303000000000009,
"Molecular Weight": 296.37500000000006,
"QED": 0.7997687106188068
} | C13H24N6O2 | ['[4*]CC([4*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cnc([14*])n1', '[8*]CC', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])CC', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1cnc([14*])n1', ['8', '9']]] |
CC(C)Cn1c2c(c(O)c(C(=O)Nc3ccc(F)cc3)c1=O)CCCC2 | {
"ESOL (logS)": -6.818623600000002,
"LogP": 3.480100000000002,
"Molecular Weight": 358.4130000000002,
"QED": 0.8789293609309862
} | C20H23FN2O3 | ['[8*]CC(C)C', '[9*]n1c2c(c(O)c([16*])c1=O)CCCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c2c(c(O)c([16*])c1=O)CCCC2', ['6', '16']], ['[8*]CC(C)C', '[9*]n1c2c(c(O)c([16*])c1=O)CCCC2', ['8', '9']]] |
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(C)C | {
"ESOL (logS)": -6.632202200000001,
"LogP": 2.5379200000000006,
"Molecular Weight": 315.37300000000005,
"QED": 0.858406526572849
} | C17H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c([16*])cc1=O', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])cc1=O', ['6', '14']], ['[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccc(C)cc1', ['9', '16']]] |
O=C(CCCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1 | {
"ESOL (logS)": -12.368063000000003,
"LogP": 4.236400000000003,
"Molecular Weight": 460.5050000000002,
"QED": 0.2693636142205996
} | C27H25FN2O4 | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]',... |
Cc1nc(C)c(C(=O)NCc2ccc3c(c2)OCCO3)s1 | {
"ESOL (logS)": -5.1016183999999996,
"LogP": 2.4611400000000003,
"Molecular Weight": 304.371,
"QED": 0.9460251993761555
} | C15H16N2O3S | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O=C(O)CN(Cc1ccc(O)cc1)C(=O)Oc1ccc(O)cc1 | {
"ESOL (logS)": -6.3547834000000005,
"LogP": 2.1834,
"Molecular Weight": 317.297,
"QED": 0.7799796642498859
} | C16H15NO6 | ['[4*]CC(=O)O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1nccn1CCN1CCN(CC(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -7.578159,
"LogP": 2.3454200000000007,
"Molecular Weight": 346.8620000000001,
"QED": 0.7528508971982608
} | C18H23ClN4O | ['[9*]n1ccnc1C', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccnc1C', ['8', '9']]] |
O=C(NCCNc1ncnc2c1oc1ccccc12)c1ccccc1Cl | {
"ESOL (logS)": -7.791128600000003,
"LogP": 3.8713000000000024,
"Molecular Weight": 366.8080000000001,
"QED": 0.5239528644914992
} | C19H15ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncnc2c1oc1ccccc12', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1oc1ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC(C)C(NC(=O)c1ccc2ncnn2c1)C(=O)Nc1nccs1 | {
"ESOL (logS)": -6.075987,
"LogP": 1.5788999999999997,
"Molecular Weight": 344.40000000000003,
"QED": 0.7316051301145996
} | C15H16N6O2S | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ncnn2c1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2ncnn2c1', ['6', '16']]] |
COC(C)c1cccc(NC(=O)NCC(C)c2nc(C)cs2)c1 | {
"ESOL (logS)": -8.524429000000001,
"LogP": 4.084120000000002,
"Molecular Weight": 333.45700000000005,
"QED": 0.8368961052188669
} | C17H23N3O2S | ['[3*]OC', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])C', '[14*]c1nc(C)cs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC([8*])C', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8... |
COc1ccc(Nc2ncc3c(n2)CCN(C(=O)c2cccnc2)C3)cc1 | {
"ESOL (logS)": -6.356760000000001,
"LogP": 2.822300000000001,
"Molecular Weight": 361.40500000000003,
"QED": 0.7696540842210107
} | C20H19N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc2C1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])ncc2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc2C1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cc1nnsc1C1=NNC(=O)/C1=C\c1c[nH]c2ccc(Cl)cc12 | {
"ESOL (logS)": -4.815747400000001,
"LogP": 2.898720000000001,
"Molecular Weight": 343.79900000000004,
"QED": 0.7016823001073323
} | C15H10ClN5OS | ['[7*]=C1C(=O)NN=C1c1snnc1C', '[7*]=Cc1c[nH]c2ccc(Cl)cc12'] | [['[7*]=C1C(=O)NN=C1c1snnc1C', '[7*]=Cc1c[nH]c2ccc(Cl)cc12', ['7', '7']]] |
COCCCNC(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -8.851687000000002,
"LogP": 3.508580000000002,
"Molecular Weight": 325.36800000000005,
"QED": 0.763110287001071
} | C18H19N3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16'... |
COc1ccc(CNC(=O)NCc2ccc(F)cc2)c(OC)c1OC | {
"ESOL (logS)": -8.579985800000001,
"LogP": 2.850900000000001,
"Molecular Weight": 348.37400000000014,
"QED": 0.8073042866398735
} | C18H21FN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[... |
COc1ccccc1Cn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccncc1 | {
"ESOL (logS)": -9.631915800000002,
"LogP": 3.747600000000003,
"Molecular Weight": 437.5690000000002,
"QED": 0.5243880906790278
} | C23H27N5O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([... |
CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN4CCCC4)c4ccc(C)cc34)cc2)c1C | {
"ESOL (logS)": -14.36465860000001,
"LogP": 6.1558400000000075,
"Molecular Weight": 608.7870000000004,
"QED": 0.21798686962267064
} | C36H44N6O3 | ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2cc(C)ccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cc(C)ccc21', ['6', '16']], ['[1*]C(=O)... |
CCCc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1 | {
"ESOL (logS)": -7.449043000000002,
"LogP": 3.7063200000000025,
"Molecular Weight": 328.3970000000001,
"QED": 0.7719852678699863
} | C16H16N4O2S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
c1ncc2c(n1)CC1CCC2N1 | {
"ESOL (logS)": -1.0957435999999998,
"LogP": 0.8257999999999999,
"Molecular Weight": 161.208,
"QED": 0.6119855794222333
} | C9H11N3 | ['c1ncc2c(n1)CC1CCC2N1'] | [] |
Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc(OC(Cc2ccccc2)C(=O)O)cc1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -14.651535600000003,
"LogP": 4.0782000000000025,
"Molecular Weight": 638.1080000000003,
"QED": 0.2560035309337584
} | C30H31ClF3N3O5S | ['Cl', '[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCSC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCSC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C[8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCSC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c... |
CCCCCCNC(=O)C(C)C1CCC2(C)C=CC(=O)C(C)=C2C1O | {
"ESOL (logS)": -9.082001800000002,
"LogP": 3.5516000000000028,
"Molecular Weight": 347.4990000000001,
"QED": 0.6922036655338982
} | C21H33NO3 | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[15*]C1CCC2(C)C=CC(=O)C(C)=C2C1O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[15*]C1CCC2(C)C=CC(=O)C(C)=C2C1O', ['8', '15']]] |
CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc(OC)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.9073666,
"LogP": 1.7465999999999995,
"Molecular Weight": 341.45300000000003,
"QED": 0.60453762533701
} | C16H25N2O4S+ | ['[15*][C@H]1CCCC[C@H]1[S@](=O)CC', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCCC[C@H]1[S@](=O)CC', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
OC1(c2nc3ccccc3s2)CCC2(CC1)OCCO2 | {
"ESOL (logS)": -3.7551364000000005,
"LogP": 2.801000000000001,
"Molecular Weight": 291.372,
"QED": 0.8775352392350976
} | C15H17NO3S | ['[15*]C1(O)CCC2(CC1)OCCO2', '[14*]c1nc2ccccc2s1'] | [['[14*]c1nc2ccccc2s1', '[15*]C1(O)CCC2(CC1)OCCO2', ['14', '15']]] |
Cc1nncn1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -5.4363766,
"LogP": 2.9671200000000004,
"Molecular Weight": 296.305,
"QED": 0.8080298169939536
} | C16H13FN4O | ['[9*]n1cnnc1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC1(NC(=O)Nc2nncs2)CCCCCC1 | {
"ESOL (logS)": -4.2477008000000005,
"LogP": 2.772500000000001,
"Molecular Weight": 254.35899999999995,
"QED": 0.7974154879194635
} | C11H18N4OS | ['[15*]C1(C)CCCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)CCCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']]] |
CC(C)CNC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1 | {
"ESOL (logS)": -7.103194200000002,
"LogP": 2.5505000000000004,
"Molecular Weight": 379.41600000000017,
"QED": 0.7806628391989983
} | C21H21N3O4 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(=O)N(C)C2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(=O)N(C)C2=O', ['6', '16']]] |
COc1ccc(C(=O)c2cc(C)ccc2OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)cc1 | {
"ESOL (logS)": -9.446218600000002,
"LogP": 3.181020000000001,
"Molecular Weight": 486.4800000000002,
"QED": 0.23357889282419703
} | C27H22N2O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', '[16*]c1cc2ccccc2oc1=O'] | [['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1cc2ccccc2oc1=O', [... |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H](CN)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C | {
"ESOL (logS)": -19.9877696,
"LogP": 6.690220000000006,
"Molecular Weight": 1239.5049999999992,
"QED": 0.0547178825707572
} | C53H54N14O10S6 | ['[5*]NC', '[1*]C(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc([14*])nc2-c2csc(n2)-c2csc(n2)[C@H]([C@H]([8*])O)NC(=O)CNC(=O)c2nc(sc2[14*])[C@H](C(C)C)NC(=O)c2nc1sc2C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)[C@H](CN)CCC(=O)O', '[16*]c1ccccc1', '[4*]C[8*]', '[3*]OC'] | [['[1*]C(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc([14*])nc2-c2csc(n2)-c2csc(n2)[C@H]([C@H]([8*])O)NC(=O)CNC(=O)c2nc(sc2[14*])[C@H](C(C)C)NC(=O)c2nc1sc2C', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H](CN)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*... |
CC(=O)Nc1ccc(OC2CCCC2)c(Cl)c1 | {
"ESOL (logS)": -5.715593800000001,
"LogP": 3.6198000000000023,
"Molecular Weight": 253.72899999999993,
"QED": 0.8935574727973008
} | C13H16ClNO2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -29.054456499999986,
"LogP": -1.431830000000018,
"Molecular Weight": 1259.437,
"QED": 0.009912103679397504
} | C62H82N16O13 | ['[5*]NC(=N)NC', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)NNC(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)NNC(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=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*... |
CC[C@H](C)C[NH+](CC)CC(=O)Nc1ccc(C)c(N)c1 | {
"ESOL (logS)": -7.340174600000001,
"LogP": 1.4666200000000011,
"Molecular Weight": 278.42,
"QED": 0.661485631187732
} | C16H28N3O+ | ['[4*]C[C@@H](C)CC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](C)CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(N)c1', ['5', '16']]] |
Oc1ccccc1-c1cc(-c2nc(CCc3ccccc3)n[nH]2)[nH]n1 | {
"ESOL (logS)": -7.244687800000001,
"LogP": 3.3526000000000016,
"Molecular Weight": 331.37899999999996,
"QED": 0.5228989199184901
} | C19H17N5O | ['[16*]c1ccccc1O', '[14*]c1cc([14*])[nH]n1', '[14*]c1n[nH]c([14*])n1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1n[nH]c([14*])n1', ['14', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1O', ['14', '16']]] |
Cn1c(=O)c2c(ncn2CC(COC(=O)c2cccnc2)OC(=O)c2cccnc2)n(C)c1=O | {
"ESOL (logS)": -7.3004846,
"LogP": 0.3062999999999987,
"Molecular Weight": 464.43800000000016,
"QED": 0.35333393043185546
} | C22H20N6O6 | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[4*]CC([4*])C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]CC([4*])C[8*]', '[9*]n1cnc2c1c(... |
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