smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1 | {
"ESOL (logS)": -6.338054,
"LogP": 2.2194000000000003,
"Molecular Weight": 268.35999999999996,
"QED": 0.873314712436672
} | C17H20N2O | ['[4*][C@@]([8*])(C)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CN', '[16*]c1ccccc1'] | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[4*][C@@]([8*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@]([8*])(C)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@@]([8*])(C)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)Cn1c(C)cc(C)nc1=O)C2 | {
"ESOL (logS)": -5.794571400000001,
"LogP": 1.74914,
"Molecular Weight": 358.48600000000016,
"QED": 0.7696665495042744
} | C20H30N4O2 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)nc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['1', '5']], ['[4*]CC=[7*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['4', '5']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']]] |
CC(O)CCc1ccc(O)cc1 | {
"ESOL (logS)": -3.9010919999999993,
"LogP": 1.7056,
"Molecular Weight": 166.22,
"QED": 0.717187464101093
} | C10H14O2 | ['[8*]CCC(C)O', '[16*]c1ccc(O)cc1'] | [['[8*]CCC(C)O', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCC1=NC(N/N=C/c2ccco2)=N/C1=C\c1ccccc1O | {
"ESOL (logS)": -6.181066200000002,
"LogP": 3.170400000000002,
"Molecular Weight": 308.34100000000007,
"QED": 0.6719898203373307
} | C17H16N4O2 | ['[7*]=C1N=C(N/N=C/c2ccco2)N=C1CC', '[7*]=Cc1ccccc1O'] | [['[7*]=C1N=C(N/N=C/c2ccco2)N=C1CC', '[7*]=Cc1ccccc1O', ['7', '7']]] |
CC(C)(CNC(=O)c1cccc(F)c1)c1ccncc1 | {
"ESOL (logS)": -6.135231600000001,
"LogP": 2.928300000000001,
"Molecular Weight": 272.323,
"QED": 0.9294645734216296
} | C16H17FN2O | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(C(=O)NCCc2cccc(O)c2)cc1 | {
"ESOL (logS)": -5.701917,
"LogP": 1.0121,
"Molecular Weight": 320.37,
"QED": 0.7634726734044412
} | C15H16N2O4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)NC2CCCCC2)C13C(=O)O | {
"ESOL (logS)": -8.607764000000003,
"LogP": 4.359900000000003,
"Molecular Weight": 427.58500000000026,
"QED": 0.5043619426646611
} | C26H37NO4 | ['[15*]C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)C23[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)C23[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)C23[15*]', ['6', '15']]] |
Cc1nn(-c2ccccc2)c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2 | {
"ESOL (logS)": -6.080887000000002,
"LogP": 4.222900000000003,
"Molecular Weight": 413.30000000000007,
"QED": 0.6825741418520468
} | C18H13BrN4OS | ['[9*]n1nc(C)c2c1OC(N)=C(C#N)C2c1ccc(Br)s1', '[16*]c1ccccc1'] | [['[9*]n1nc(C)c2c1OC(N)=C(C#N)C2c1ccc(Br)s1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1)N1CCN(CCO)CC1 | {
"ESOL (logS)": -9.066647000000001,
"LogP": 2.880600000000001,
"Molecular Weight": 564.4950000000001,
"QED": 0.4768551110594645
} | C25H27Cl2N5O4S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCc2[nH]nc([14*])c2C1', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Clc1ccc2c(c1)-c1nc(NCc3ccco3)sc1CS2 | {
"ESOL (logS)": -7.062897600000001,
"LogP": 5.274300000000002,
"Molecular Weight": 334.85300000000007,
"QED": 0.7073081587386585
} | C15H11ClN2OS2 | ['[14*]c1nc2c(s1)CSc1ccc(Cl)cc1-2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CSc1ccc(Cl)cc1-2', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)(C)OC(=O)N1CCC2=C(CCC(=O)N2)C1 | {
"ESOL (logS)": -2.2688658,
"LogP": 1.7913,
"Molecular Weight": 252.31399999999994,
"QED": 0.714748567174207
} | C13H20N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC2=C(CCC(=O)N2)C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2=C(CCC(=O)N2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl | {
"ESOL (logS)": -12.561223000000005,
"LogP": 5.420300000000006,
"Molecular Weight": 480.0700000000001,
"QED": 0.35461975781462457
} | C25H34ClNO4S | ['[3*]OS(=O)(=O)C(C)C', '[4*][C@H]([8*])C[8*]', '[13*][C@@H]1CCC[C@H]([13*])N1C', '[6*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', 'Cl'] | [['[3*]OS(=O)(=O)C(C)C', '[4*][C@H]([8*])C[8*]', ['3', '4']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[4*][C@H]([8*])C[8*]', '[13*][C@@H]1CCC[C@H]([13*])N1C', ['8', '13']], ['[6*]C(=O)C[8*]', '[13*][C@@H]1CCC[C@H]([13*])N1C', ['8', '13']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(S(=O)(=O)NC2CCCC2)c1 | {
"ESOL (logS)": -7.272535800000002,
"LogP": 2.6934000000000013,
"Molecular Weight": 413.4990000000002,
"QED": 0.6550903129819186
} | C21H23N3O4S | ['[6*]C(=O)N/N=C1\\CCc2cccc(O)c21', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[6*]C(=O)N/N=C1\\CCc2cccc(O)c21', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COc1ccnc(NC(=O)c2ccsc2)c1 | {
"ESOL (logS)": -4.697056000000001,
"LogP": 2.404000000000001,
"Molecular Weight": 234.28000000000003,
"QED": 0.886792141496478
} | C11H10N2O2S | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
Cc1c(C(=O)NCCC2CCN(c3ccncc3)CC2)n[nH]c1NC(=O)c1ccccc1Cl | {
"ESOL (logS)": -9.942084200000002,
"LogP": 4.055320000000003,
"Molecular Weight": 466.9730000000002,
"QED": 0.4869814361674161
} | C24H27ClN6O2 | ['[14*]c1n[nH]c([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccncc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1C', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[1... |
CC(C)NC(=O)Nc1ccc(OC(F)F)c(F)c1 | {
"ESOL (logS)": -6.0247422,
"LogP": 2.9570000000000007,
"Molecular Weight": 262.23099999999994,
"QED": 0.8760220573914642
} | C11H13F3N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)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*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
O=S1(=O)N=C(NCCOCCO)Nc2ccc(F)cc21 | {
"ESOL (logS)": -4.760025000000001,
"LogP": -0.10560000000000008,
"Molecular Weight": 303.315,
"QED": 0.6566079336466691
} | C11H14FN3O4S | ['[5*]NC1=NS(=O)(=O)c2cc(F)ccc2N1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]NC1=NS(=O)(=O)c2cc(F)ccc2N1', ['4', '5']]] |
CCOC(=O)c1cnc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)nc1 | {
"ESOL (logS)": -8.2098432,
"LogP": 2.118,
"Molecular Weight": 384.4360000000001,
"QED": 0.7309063715654855
} | C20H24N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[14*]c1ncc([16*])cn1', ['5... |
O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(OCc2ccccc2)c1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(OCc2ccccc2)c1 | {
"ESOL (logS)": -22.957873199999995,
"LogP": 11.238599999999991,
"Molecular Weight": 740.8960000000001,
"QED": 0.09599132909028427
} | C50H44O6 | ['[7*]=CC(=O)O', '[7*]=Cc1ccccc1C=[7*]', '[7*]=CC[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[7*]=CC(=O)O', '[7*]=Cc1ccccc1[16*]', '[7*]=CC[8*]', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[7*]=CC(=O)O', '[7*]=Cc1ccccc1C=[7*]', ['7', '7']], ['[7*]=Cc1ccccc1C=[7*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC(=O)O', '[7*]=Cc1c... |
C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(F)cc2)c(OCC=C)c1 | {
"ESOL (logS)": -12.321904800000004,
"LogP": 4.860000000000005,
"Molecular Weight": 368.40400000000017,
"QED": 0.341268738885334
} | C22H21FO4 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[3*]O[3*]', '[4*]CC=C'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])c... |
O=C(CNC(=O)c1ccoc1)Nc1nc2c(s1)CCCCC2 | {
"ESOL (logS)": -5.8134982000000015,
"LogP": 2.373500000000001,
"Molecular Weight": 319.3860000000002,
"QED": 0.8474515341396712
} | C15H17N3O3S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N[5*]', '[14*]c1nc2c(s1)CCCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCCCC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cccnc1 | {
"ESOL (logS)": -3.7870912,
"LogP": 1.7904,
"Molecular Weight": 269.216,
"QED": 0.47036366321696643
} | C13H7N3O4 | ['[10*]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O', '[16*]c1cccnc1'] | [['[10*]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O', '[16*]c1cccnc1', ['10', '16']]] |
Cn1nc(C(=O)N2CC(C)(C)C(O)(C3CC3)C2)ccc1=O | {
"ESOL (logS)": -2.9845181999999992,
"LogP": 0.4033999999999993,
"Molecular Weight": 291.351,
"QED": 0.8557666914791875
} | C15H21N3O3 | ['[14*]c1ccc(=O)n(C)n1', '[1*]C([6*])=O', '[5*]N1CC(C)(C)C(O)(C2CC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)(C)C(O)(C2CC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']]] |
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(OC)cc3)c2c1=O | {
"ESOL (logS)": -13.325741800000005,
"LogP": 5.416240000000005,
"Molecular Weight": 537.6630000000004,
"QED": 0.0947600378107477
} | C27H27N3O5S2 | ['[8*]CC=C', '[9*]n1c([14*])nc2scc([16*])c2c1=O', '[11*]S[11*]', '[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[8*]CC=C', '[9... |
CCNC(=O)c1ccc(NC(=O)c2cc3ccccc3n2C)c(C)c1 | {
"ESOL (logS)": -6.747417000000002,
"LogP": 3.4887200000000025,
"Molecular Weight": 335.4070000000001,
"QED": 0.7664809554072133
} | C20H21N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
Nc1c(-c2nc3ccccc3[nH]2)nnn1-c1ccccc1Cl | {
"ESOL (logS)": -4.703743600000001,
"LogP": 3.0462000000000007,
"Molecular Weight": 310.74800000000005,
"QED": 0.5956271036247226
} | C15H11ClN6 | ['[9*]n1nnc([14*])c1N', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccccc1Cl'] | [['[9*]n1nnc([14*])c1N', '[16*]c1ccccc1Cl', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[14*]c1nc2ccccc2[nH]1', ['14', '14']]] |
CC(Cc1noc(-c2cc(C#N)cn2C)n1)N(C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -6.208647000000001,
"LogP": 2.7446800000000016,
"Molecular Weight": 345.40300000000013,
"QED": 0.8449458664216807
} | C17H23N5O3 | ['[4*]C(C)C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cc(C#N)cn1C', '[5*]N([5*])C', '[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', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc(C#N)cn1C', ['14', '14']]] |
COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2c(C)cc(=O)oc2C)cc1 | {
"ESOL (logS)": -7.404778600000003,
"LogP": 3.894440000000003,
"Molecular Weight": 421.49700000000024,
"QED": 0.6905856179938678
} | C24H27N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[1*]C([6*])=O', '[16*]c1c(C)cc(=O)oc1C'] | [['[1*]C([6*])=O', '[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(=O)oc1C', ['6', '16']], ['[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1 | {
"ESOL (logS)": -14.606516200000003,
"LogP": 4.450800000000004,
"Molecular Weight": 603.6310000000003,
"QED": 0.19116803348492828
} | C35H29N3O7 | ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[9*]n1cccc([16*])c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[1*]... |
CC[C@@]1(OC(=O)Cn2cc(I)c(=O)[nH]c2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1 | {
"ESOL (logS)": -7.911337000000001,
"LogP": 1.6934999999999993,
"Molecular Weight": 671.3600000000002,
"QED": 0.12482822668038576
} | C26H18IN5O9 | ['[4*][C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cc(I)c(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1cc(I)c(=O)[nH]c1=O', ['8', '9']]] |
O=C(c1cscn1)N1CC2OCC(=O)N(CC3CCCC3)C2C1 | {
"ESOL (logS)": -4.682272800000001,
"LogP": 1.3850999999999998,
"Molecular Weight": 335.4290000000002,
"QED": 0.837245112943595
} | C16H21N3O3S | ['[1*]C([6*])=O', '[14*]c1cscn1', '[5*]N1CC2OCC(=O)N([10*])C2C1', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC2OCC(=O)N([10*])C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CC2OCC(=O)N([10*])C2C1', ['8', '10']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
[I-].c1ccc2cc(Sc3cc4ccccc4[n+](CCCCCC4CCCCC4)c3)ccc2c1 | {
"ESOL (logS)": -12.726128000000006,
"LogP": 5.576400000000007,
"Molecular Weight": 567.5800000000005,
"QED": 0.15293494703141805
} | C30H34INS | ['[I-]', '[16*]c1ccc2ccccc2c1', '[11*]S[11*]', '[8*]CCCCC[n+]1cc([16*])cc2ccccc21', '[15*]C1CCCCC1'] | [['[8*]CCCCC[n+]1cc([16*])cc2ccccc21', '[15*]C1CCCCC1', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccc2ccccc2c1', ['11', '16']], ['[11*]S[11*]', '[8*]CCCCC[n+]1cc([16*])cc2ccccc21', ['11', '16']]] |
COc1ccc(NC(=O)C(C)N2CCOC(C)(C)C2)c(OC)c1 | {
"ESOL (logS)": -6.492119000000001,
"LogP": 2.1415999999999995,
"Molecular Weight": 322.4050000000001,
"QED": 0.8998639207883063
} | C17H26N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCOC(C)(C)C1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOC(C)(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1C | {
"ESOL (logS)": -6.129927800000003,
"LogP": 2.7986400000000016,
"Molecular Weight": 435.9330000000003,
"QED": 0.8015357817729531
} | C20H22ClN3O4S | ['[16*]c1cccc(C)c1C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']]] |
CCc1ccc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -7.8793014,
"LogP": 2.6272200000000003,
"Molecular Weight": 377.4440000000001,
"QED": 0.6929844446812122
} | C22H23N3O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)cc2ccccc2c1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc2ccccc2c1=O', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1c(C(=O)Nc2cccc(F)c2)oc2cccnc12 | {
"ESOL (logS)": -4.3706382,
"LogP": 2.801400000000001,
"Molecular Weight": 271.251,
"QED": 0.7505345675049228
} | C14H10FN3O2 | ['[14*]c1oc2cccnc2c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2cccnc2c1N', ['6', '14']]] |
Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C1CCOCC1 | {
"ESOL (logS)": -5.967919600000002,
"LogP": 3.2322200000000016,
"Molecular Weight": 344.4550000000002,
"QED": 0.9156999034918262
} | C20H28N2O3 | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCNc1nc(C)c(C(=O)N(C)Cc2nc3ccccc3n2C)s1 | {
"ESOL (logS)": -7.124025800000001,
"LogP": 3.0422200000000013,
"Molecular Weight": 343.456,
"QED": 0.7733099650427866
} | C17H21N5OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
COc1ccc(C(=O)NCC(=O)NCC2CCCC(C)C2)cc1OC | {
"ESOL (logS)": -8.281289600000001,
"LogP": 2.3761,
"Molecular Weight": 348.4430000000001,
"QED": 0.7930887802378286
} | C19H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC(C)C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16... |
C[C@@H](c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | {
"ESOL (logS)": -18.124993400000005,
"LogP": 2.9863000000000053,
"Molecular Weight": 1230.2620000000004,
"QED": 0.04331250250318178
} | C57H68IN9O10S2 | ['[8*]C([8*])C', '[16*]c1ccc2ccccc2c1', '[13*][C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc(I)cc1', '[8*][C@@H](C)O', '[8*]CCC... | [['[6*]C(=O)O', '[13*][C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[8*]C([8*])C', '[13*][C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C... |
CCOC(=O)CSc1nnc(NC(=O)c2ccccc2F)s1 | {
"ESOL (logS)": -7.4969728,
"LogP": 2.5847000000000007,
"Molecular Weight": 341.389,
"QED": 0.4940295776282074
} | C13H12FN3O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11'... |
Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1C | {
"ESOL (logS)": -8.852497200000002,
"LogP": 2.5433400000000006,
"Molecular Weight": 455.51500000000027,
"QED": 0.5038014967451768
} | C22H22FN5O3S | ['[16*]c1ccc(C)c(C)c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[6*]C(N)=O', '[14*... |
CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1 | {
"ESOL (logS)": -8.9261978,
"LogP": 2.5326200000000005,
"Molecular Weight": 436.5560000000002,
"QED": 0.6230253021468902
} | C25H32N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1cccc(C)c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1',... |
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](OC(=O)CN(C)C)[C@H]3[C@@H](C)[C@@H](O)[C@@]4(O)OC[C@@]31[C@@H]24 | {
"ESOL (logS)": -3.7022462000000025,
"LogP": -0.7504999999999977,
"Molecular Weight": 479.52600000000024,
"QED": 0.44255774563042055
} | C24H33NO9 | ['[15*][C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']]] |
O=C(CNC(=O)c1cnc(C2CCCO2)s1)OC1CCCCC1 | {
"ESOL (logS)": -6.814448800000002,
"LogP": 2.6003000000000007,
"Molecular Weight": 338.42900000000014,
"QED": 0.8351320948066109
} | C16H22N2O4S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
CCCCCCCCC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCC | {
"ESOL (logS)": -20.478536200000008,
"LogP": 5.675500000000007,
"Molecular Weight": 407.57600000000036,
"QED": 0.1480546995069729
} | C21H46NO4P | ['[4*]CCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CCCCCCCC'] | [['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[4*]CCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']]] |
COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(CCO)CC5)cc4)sc23)c(Cl)cc1Cl | {
"ESOL (logS)": -12.407330400000005,
"LogP": 6.003880000000006,
"Molecular Weight": 568.5300000000003,
"QED": 0.26965772689220296
} | C28H27Cl2N5O2S | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', '[5*]N[5*]', '[14*]c1cc2ncc(C#N)c([16*])c2s1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1Cl', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc2ncc(C#N)c([16*])c2s1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16'... |
CC(=O)N1CCc2cc(NC(=O)C(C)Oc3cccc(C)c3)ccc21 | {
"ESOL (logS)": -6.719436000000002,
"LogP": 3.3100200000000024,
"Molecular Weight": 338.4070000000001,
"QED": 0.9303215460021641
} | C20H22N2O3 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[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(C)c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']]] |
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\C=C\c3ccc(N(C)C)cc3)C2=O)cc1 | {
"ESOL (logS)": -9.201535000000003,
"LogP": 4.292220000000003,
"Molecular Weight": 421.52200000000016,
"QED": 0.7048153508630691
} | C23H23N3O3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=CC=[7*]', '[7*]=Cc1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']... |
COc1ccc(CCNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1OC | {
"ESOL (logS)": -11.208317600000003,
"LogP": 2.8980000000000015,
"Molecular Weight": 539.4480000000002,
"QED": 0.526163657826648
} | C23H27BrN2O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N([5*])CC2', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N([5*])CC2', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[1*]C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N([5*])CC2', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[... |
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N3CCOCC3)cc2)CC1 | {
"ESOL (logS)": -10.648433800000003,
"LogP": 2.8640000000000008,
"Molecular Weight": 452.5990000000003,
"QED": 0.5907873547140705
} | C26H36N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '... |
O=C(NCCc1nc(-c2ccncc2)n[nH]1)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -7.050348800000002,
"LogP": 2.7418000000000005,
"Molecular Weight": 351.45400000000024,
"QED": 0.8674781287650718
} | C20H25N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
c1cnc2nc(N3CCc4c(ncn4C4CC4)C3)ccc2n1 | {
"ESOL (logS)": -4.0714521999999995,
"LogP": 2.1189,
"Molecular Weight": 292.346,
"QED": 0.7238102838717722
} | C16H16N6 | ['[14*]c1ccc2nccnc2n1', '[5*]N1CCc2c(ncn2[9*])C1', '[15*]C1CC1'] | [['[5*]N1CCc2c(ncn2[9*])C1', '[14*]c1ccc2nccnc2n1', ['5', '14']], ['[5*]N1CCc2c(ncn2[9*])C1', '[15*]C1CC1', ['9', '15']]] |
CCC(OC(=O)c1ccco1)C(=O)NCC1CCCO1 | {
"ESOL (logS)": -6.5795356,
"LogP": 1.5101999999999998,
"Molecular Weight": 281.308,
"QED": 0.7996539080859542
} | C14H19NO5 | ['[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCOc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1 | {
"ESOL (logS)": -7.257468400000001,
"LogP": 4.501400000000003,
"Molecular Weight": 314.772,
"QED": 0.7450312627191984
} | C17H15ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', '[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccc([16*])c(O)c1', ['14', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
O=S(=O)(c1ccc(F)c(F)c1F)N1CCC(O)CC1 | {
"ESOL (logS)": -3.6738074000000003,
"LogP": 1.2493000000000003,
"Molecular Weight": 295.282,
"QED": 0.8354705651430161
} | C11H12F3NO3S | ['[12*]S(=O)(=O)c1ccc(F)c(F)c1F', '[5*]N1CCC(O)CC1'] | [['[5*]N1CCC(O)CC1', '[12*]S(=O)(=O)c1ccc(F)c(F)c1F', ['5', '12']]] |
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CC(F)(F)CO)cc21 | {
"ESOL (logS)": -10.084960000000002,
"LogP": 4.510500000000004,
"Molecular Weight": 422.4750000000002,
"QED": 0.46076810626424464
} | C25H24F2N2O2 | ['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[8*]CC(F)(F)CO'] | [['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '9']], ['[8*]C([8*])([8*])O', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC(F)(F)CO', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '16']]] |
COc1cc(C(C)Nc2cnn(C)c2)ccc1OC(F)F | {
"ESOL (logS)": -7.745307,
"LogP": 3.2032000000000016,
"Molecular Weight": 297.305,
"QED": 0.8892134954467924
} | C14H17F2N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[16*]c1cnn(C)c1', '[3*]OC(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 | {
"ESOL (logS)": -26.086447200000002,
"LogP": 7.64630000000001,
"Molecular Weight": 979.5609999999995,
"QED": 0.03291714033953637
} | C52H67ClN2O14+2 | ['[3*]OC', '[5*][N@+]1(C)CCc2cc([16*])c([16*])cc2C1c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C(=O)C(=[7*])Cl', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*][N@+]1(C)CCc2cc([16*])c([16*])cc2[C@H]1c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3... | [['[1*]C(=O)C(=[7*])Cl', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[5*][N@+]1(C)CCc2cc([16*])c([16*])cc2C1c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[5*][N@+]1(C)CCc2cc([16*])c([1... |
OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCCC1 | {
"ESOL (logS)": -2.9977339999999986,
"LogP": -0.035000000000000586,
"Molecular Weight": 229.31999999999994,
"QED": 0.635500231057413
} | C12H23NO3 | ['[8*]CO', '[5*]N1CC[C@@H](O)[C@H](O)[C@H]1[13*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N1CC[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1CC[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@@H](C)C(C)C)C1 | {
"ESOL (logS)": -13.591039800000006,
"LogP": 8.262900000000007,
"Molecular Weight": 444.74400000000026,
"QED": 0.27692824471704347
} | C30H52O2 | ['[3*]OCOC', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', '[8*][C@H](C)CC[C@@H](C)C(C)C'] | [['[3*]OCOC', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', ['3', '15']], ['[8*][C@H](C)CC[C@@H](C)C(C)C', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)C1', ['8', '15']]] |
CS(=O)(=O)Nc1cccc(C(=O)N(Cc2cccnc2)C2CC2)c1 | {
"ESOL (logS)": -7.5141058,
"LogP": 2.2579000000000002,
"Molecular Weight": 345.4240000000001,
"QED": 0.8708069850130187
} | C17H19N3O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]... |
CC(C)Cc1nnc(NC(=O)C(C)NS(C)(=O)=O)s1 | {
"ESOL (logS)": -6.0378245999999995,
"LogP": 0.6127999999999997,
"Molecular Weight": 306.41300000000007,
"QED": 0.8017589098656507
} | C10H18N4O3S2 | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCS(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -5.6500408,
"LogP": 0.9367999999999999,
"Molecular Weight": 298.3640000000001,
"QED": 0.8774318416158086
} | C13H18N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']]] |
COC(=O)CN(Cc1ccccc1C)C(=O)COCC1CC1 | {
"ESOL (logS)": -8.6009474,
"LogP": 1.92322,
"Molecular Weight": 305.37400000000014,
"QED": 0.6886413288542225
} | C17H23NO4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['... |
O=C(c1ccc(-c2cc[nH]n2)cc1)N(Cc1cocn1)Cc1cocn1 | {
"ESOL (logS)": -7.808009000000001,
"LogP": 2.8953000000000007,
"Molecular Weight": 349.3500000000001,
"QED": 0.5742352621350849
} | C18H15N5O3 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cocn1', '[4*]C[8*]', '[14*]c1cocn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cocn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cocn1', ['8', '14']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([... |
CCCCC(=O)Nc1ccc2sc(N(CC)CC)[nH+]c(=O)c2c1 | {
"ESOL (logS)": -8.685498,
"LogP": 3.0505000000000013,
"Molecular Weight": 334.46500000000003,
"QED": 0.8462579232106329
} | C17H24N3O2S+ | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[14*]c1[nH+]c(=O)c2cc([16*])ccc2s1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1[nH+]c(=O)c2cc([16*])ccc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1[nH+]c(=O)c2cc([16*])ccc2s1', ['5', '16']]] |
Cc1ccn(-c2ccccc2NC(=O)C2CCOc3ccccc32)n1 | {
"ESOL (logS)": -6.118901800000001,
"LogP": 3.685520000000002,
"Molecular Weight": 333.391,
"QED": 0.7952280408882604
} | C20H19N3O2 | ['[9*]n1ccc(C)n1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C1CCOc2ccccc21'] | [['[1*]C(=O)C1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[9*]n1ccc(C)n1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CN(C)c1nccc(-c2cnc(N(C)C)[nH]c2=O)n1 | {
"ESOL (logS)": -3.4379731999999996,
"LogP": 0.35889999999999983,
"Molecular Weight": 260.301,
"QED": 0.8581521960008225
} | C12H16N6O | ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', '[14*]c1ncc([16*])c(=O)[nH]1', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1ncc([16*])c(=O)[nH]1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1ncc([16*])c(=O)[nH]1', ['14', '16']]] |
Cc1ccc(-c2cc(F)ccc2OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1 | {
"ESOL (logS)": -11.058903800000003,
"LogP": 6.679920000000005,
"Molecular Weight": 446.54100000000017,
"QED": 0.35781980169290506
} | C28H28F2N2O | ['[16*]c1ccc(C)cc1', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccc(F)cc12'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccc(F)cc12', ['15', '16']], ['[16*]c1ccc(C)cc1', '[16*]c1ccc(F)cc1[16*]', ['16', '16']]] |
Cc1cc(OCC(=O)n2ncc(C#N)c2N)c(C(C)C)cc1Cl | {
"ESOL (logS)": -6.380386200000002,
"LogP": 3.1414000000000017,
"Molecular Weight": 332.79100000000005,
"QED": 0.9276956306232909
} | C16H17ClN4O2 | ['[16*]c1cc(C)c(Cl)cc1[16*]', '[3*]O[3*]', '[4*]CC(=O)n1ncc(C#N)c1N', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CC(=O)n1ncc(C#N)c1N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[8*]C(C)C', '[16*]c1cc(C)c(Cl)cc1[16*]', ['8', '16']]] |
C[C@H]1CCN1c1cc(C(=O)[O-])ccc1Cl | {
"ESOL (logS)": -3.3352584,
"LogP": 1.3020999999999998,
"Molecular Weight": 224.66699999999997,
"QED": 0.760786005298107
} | C11H11ClNO2- | ['[5*]N1CC[C@@H]1C', '[16*]c1ccc(Cl)c([16*])c1', '[6*]C(=O)[O-]'] | [['[5*]N1CC[C@@H]1C', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(=O)[O-]', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O | {
"ESOL (logS)": -12.828584199999996,
"LogP": -2.332800000000004,
"Molecular Weight": 743.9109999999998,
"QED": 0.051892826410761816
} | C35H57N11O7 | ['[8*]CC(C)C', '[13*][C@@H]1CC(=O)NCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CCCN', '[6*]C(N)=O', '[8*]CCCN=C(N)N'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CC(=O)NCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(N)=O', '[13*][C@@H]1CC(=O)NCCCC[C@H]([15*... |
Cc1cc(CC(=O)N2CCC(Cc3cccc(CO)c3)C2)on1 | {
"ESOL (logS)": -6.487869600000001,
"LogP": 2.10902,
"Molecular Weight": 314.38500000000005,
"QED": 0.9176916211775792
} | C18H22N2O3 | ['[14*]c1cc(C)no1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1 | {
"ESOL (logS)": -8.690983000000003,
"LogP": 3.7295000000000016,
"Molecular Weight": 428.2900000000002,
"QED": 0.5511032655784788
} | C19H18BrN5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', '[14*]c1cc([14*])nc(N)n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccc(Br)cc1[16*]', ['14', '16']]] |
Cc1c(C2CCCCC2)c(=O)on1C(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -4.419091800000002,
"LogP": 3.4974200000000026,
"Molecular Weight": 306.40600000000006,
"QED": 0.7976734126623648
} | C17H26N2O3 | ['[1*]C(=O)n1oc(=O)c([16*])c1C', '[15*]C1CCCCC1', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)n1oc(=O)c([16*])c1C', '[5*]N1CCC(C)CC1', ['1', '5']], ['[15*]C1CCCCC1', '[1*]C(=O)n1oc(=O)c([16*])c1C', ['15', '16']]] |
O=C1CCCN1c1ccc(CNc2ncccn2)cc1 | {
"ESOL (logS)": -5.529349,
"LogP": 2.2154999999999996,
"Molecular Weight": 268.32,
"QED": 0.9233344089848632
} | C15H16N4O | ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(C)(=O)=O)ccc21 | {
"ESOL (logS)": -7.066186600000002,
"LogP": 4.5831000000000035,
"Molecular Weight": 384.3280000000001,
"QED": 0.8425431786668413
} | C18H19Cl2NO2S | ['CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(C)(=O)=O)ccc21'] | [] |
CC(NC(=O)OC(C)(C)C)C(=O)N1CCNC(=O)C1 | {
"ESOL (logS)": -2.5167054,
"LogP": -0.14199999999999896,
"Molecular Weight": 271.317,
"QED": 0.7313600962050105
} | C12H21N3O4 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N1CCNC(=O)C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']]] |
COc1c(CNCCc2c[nH]c3ccccc23)c(C)nn1C | {
"ESOL (logS)": -7.3409716000000005,
"LogP": 2.550720000000001,
"Molecular Weight": 298.39000000000004,
"QED": 0.6876862846302738
} | C17H22N4O | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC | {
"ESOL (logS)": -13.343125,
"LogP": 3.3553000000000024,
"Molecular Weight": 370.5300000000002,
"QED": 0.2628518372329327
} | C21H38O5 | ['[8*]CC[C@@H](O)CCCCC', '[15*][C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O', '[7*]=CC[8*]', '[1*]C(=O)CCCC=[7*]', '[3*]OC'] | [['[1*]C(=O)CCCC=[7*]', '[3*]OC', ['1', '3']], ['[7*]=CC[8*]', '[1*]C(=O)CCCC=[7*]', ['7', '7']], ['[8*]CC[C@@H](O)CCCCC', '[15*][C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O', ['8', '15']], ['[7*]=CC[8*]', '[15*][C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O', ['8', '15']]] |
C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1 | {
"ESOL (logS)": -13.4372296,
"LogP": 2.682800000000002,
"Molecular Weight": 594.6880000000001,
"QED": 0.3164118555869682
} | C31H39FN6O5 | ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[4*]'... |
Cc1nn(C)c(C)c1/C=C(/C(=O)C(C)C)n1cncn1 | {
"ESOL (logS)": -5.2652412,
"LogP": 1.8516399999999997,
"Molecular Weight": 273.34,
"QED": 0.7973814126292874
} | C14H19N5O | ['[7*]=Cc1c(C)nn(C)c1C', '[7*]=C(C(=O)C(C)C)n1cncn1'] | [['[7*]=Cc1c(C)nn(C)c1C', '[7*]=C(C(=O)C(C)C)n1cncn1', ['7', '7']]] |
CCOc1ccc(NC(=O)CCC(=O)Nc2nccs2)cc1 | {
"ESOL (logS)": -8.364689199999999,
"LogP": 2.8992000000000004,
"Molecular Weight": 319.38599999999997,
"QED": 0.822074890730077
} | C15H17N3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCCN(CCOC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1 | {
"ESOL (logS)": -13.282293000000005,
"LogP": 5.691720000000006,
"Molecular Weight": 449.43700000000007,
"QED": 0.46610845938501877
} | C22H33BrN4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[14*]c1cc(C)nc([14*])n1', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c(Br)c1', '[8*]C(C)C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*... |
COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O | {
"ESOL (logS)": -9.337209000000001,
"LogP": 3.7635000000000023,
"Molecular Weight": 388.42000000000013,
"QED": 0.4902226439856404
} | C19H17FN2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nc2cc(F)ccc21', '[8*]CC(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC(=O)O', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2cc(F)cc... |
CCN(C(C)=O)C1CCSc2ccc(Br)cc21 | {
"ESOL (logS)": -5.5646096000000025,
"LogP": 3.8544000000000027,
"Molecular Weight": 314.248,
"QED": 0.8261383379408882
} | C13H16BrNOS | ['[4*]CC', '[5*]N([5*])C1CCSc2ccc(Br)cc21', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])C1CCSc2ccc(Br)cc21', ['1', '5']], ['[4*]CC', '[5*]N([5*])C1CCSc2ccc(Br)cc21', ['4', '5']]] |
NC(=O)NCC1CCCN(C(=O)Nc2cn[nH]c2)C1 | {
"ESOL (logS)": -3.4518880000000003,
"LogP": 0.3219000000000002,
"Molecular Weight": 266.30500000000006,
"QED": 0.6309433074818034
} | C11H18N6O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1ccc(CNC(=O)NCc2ccco2)c(OCC2CC2)c1 | {
"ESOL (logS)": -8.766205600000003,
"LogP": 3.3762200000000018,
"Molecular Weight": 314.3850000000001,
"QED": 0.823293509759685
} | C18H22N2O3 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', ... |
O=C(NNc1c2ccccc2nc2ccccc12)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -7.213125800000004,
"LogP": 5.047500000000004,
"Molecular Weight": 371.48400000000026,
"QED": 0.5004355184131982
} | C24H25N3O | ['[6*]C(=O)NNc1c2ccccc2nc2ccccc12', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[6*]C(=O)NNc1c2ccccc2nc2ccccc12', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
Cc1cccc([C@@H](NS(=O)(=O)CC2CCC2)c2ccccn2)c1 | {
"ESOL (logS)": -8.0801282,
"LogP": 3.198920000000002,
"Molecular Weight": 330.453,
"QED": 0.8846509704009037
} | C18H22N2O2S | ['[16*]c1cccc(C)c1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[15*]C1CCC1', '[14*]c1ccccn1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)cccc2s1 | {
"ESOL (logS)": -9.484392200000006,
"LogP": 7.959620000000006,
"Molecular Weight": 420.61800000000017,
"QED": 0.4363342051714405
} | C27H32O2S | ['[7*]=C(C)c1cc2c([16*])cccc2s1', '[7*]=CC(=O)O', '[16*]c1cc([16*])c(C)c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[7*]=C(C)c1cc2c([16*])cccc2s1', '[7*]=CC(=O)O', ['7', '7']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(C)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(C)c([16*])c1', ['8', '16']], ['[7*]=C(C)c1cc2c([16*])cccc2s1', '[16*]c1cc([16*])c(C)c([16*])c1', ['16', '16']]] |
CC1(C)CCCC[C@H]1n1cc(C#N)c([O-])nc1=O | {
"ESOL (logS)": -2.6148223999999995,
"LogP": 1.3298799999999997,
"Molecular Weight": 246.29,
"QED": 0.7480930946250655
} | C13H16N3O2- | ['[15*][C@@H]1CCCCC1(C)C', '[9*]n1cc(C#N)c([O-])nc1=O'] | [['[9*]n1cc(C#N)c([O-])nc1=O', '[15*][C@@H]1CCCCC1(C)C', ['9', '15']]] |
C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(F)cc2)nn1 | {
"ESOL (logS)": -7.322895800000003,
"LogP": 4.840520000000004,
"Molecular Weight": 431.51100000000014,
"QED": 0.5823599395828353
} | C26H26FN3O2 | ['[8*]C[C@H]1c2c(ccc(O)c2C)[C@@H]2CC[C@]3(O)C[C@@]21CC3=C', '[9*]n1cc([14*])nn1', '[16*]c1ccc(F)cc1'] | [['[8*]C[C@H]1c2c(ccc(O)c2C)[C@@H]2CC[C@]3(O)C[C@@]21CC3=C', '[9*]n1cc([14*])nn1', ['8', '9']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)n1 | {
"ESOL (logS)": -9.319404600000004,
"LogP": 4.241820000000003,
"Molecular Weight": 477.59000000000026,
"QED": 0.5615484873380996
} | C25H27N5O3S | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc(S(C)(=O)=O)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CC(=O)NC[C@H]1CN(c2ccc(C)c(C)c2)C(=O)O1 | {
"ESOL (logS)": -4.534102000000001,
"LogP": 1.76474,
"Molecular Weight": 262.309,
"QED": 0.9027026186214961
} | C14H18N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc(C)c(C)c1', ['10', '16']]] |
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccccc3OC3CC3)c2)c2cncnc21 | {
"ESOL (logS)": -10.803389600000003,
"LogP": 4.360600000000003,
"Molecular Weight": 455.5180000000002,
"QED": 0.3964709075392741
} | C26H25N5O3 | ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', '[6*]C([6*])=O', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]C(C)C', ... |
CNC(=O)c1cccc(OC(=O)C(C)NC(C)=O)c1 | {
"ESOL (logS)": -4.3425481999999995,
"LogP": 0.4761999999999998,
"Molecular Weight": 264.28099999999995,
"QED": 0.6115196270279366
} | C13H16N2O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(C)=CCOC1=CC2=C3c4ccc(OCC=C(C)C)cc4OCC3(O)CC2=CC1=O | {
"ESOL (logS)": -9.444697000000005,
"LogP": 4.6882000000000055,
"Molecular Weight": 420.5050000000002,
"QED": 0.6767363769185242
} | C26H28O5 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]OC1=CC2=C3c4ccc([16*])cc4OCC3(O)CC2=CC1=O', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[3*]OC1=CC2=C3c4ccc([16*])cc4OCC3(O)CC2=CC1=O', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[3*]OC1=CC2=C3c4ccc([16*])cc4OCC3(O)CC2=CC1=O', ['3', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7']]] |
CC(NC(=O)NCCc1ccc2c(c1)OCO2)c1nncn1C | {
"ESOL (logS)": -5.7019848,
"LogP": 1.1466999999999996,
"Molecular Weight": 317.349,
"QED": 0.8630550001599813
} | C15H19N5O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1nncn1C'] | [['[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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
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