smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCNc1nnc(SCc2nc(N)nc(N)n2)s1 | {
"ESOL (logS)": -5.903157199999999,
"LogP": 1.0017,
"Molecular Weight": 298.40099999999995,
"QED": 0.6686099048708893
} | C9H14N8S2 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc(N)nc(N)n1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(N)nc(N)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@H](CC(=O)O)N2 | {
"ESOL (logS)": -10.719184400000001,
"LogP": 3.675200000000001,
"Molecular Weight": 511.5820000000003,
"QED": 0.33219228100861675
} | C29H29N5O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[1*]C([6*])=O', '[10*]N1Cc2cc([16*])ccc2N[C@@H]([13*])C1=O', '[8*]CC[8*]', '[16*]c1ccccc1', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1Cc2cc([16*])ccc2N[C@@H]([13*])C1=O', ['6', '16']], ['[8*]CC[8*]', '[10*]N1Cc2cc([16*])ccc2N[C@@H]([13*])C1=O', ['8', '10']], ['[8*]CC(=O)O', '[10*]N1Cc2cc([16*])ccc2N[C@@H]([13*])C1=O', ['8', '13']], ['[... |
Nc1ccc2c(c1)N(C(=O)Nc1ccccc1F)CC2 | {
"ESOL (logS)": -3.889604000000001,
"LogP": 3.0025000000000013,
"Molecular Weight": 271.2950000000001,
"QED": 0.78323737767874
} | C15H14FN3O | ['[5*]N1CCc2ccc(N)cc21', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N1CCc2ccc(N)cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
COCCCNC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1 | {
"ESOL (logS)": -6.4835174,
"LogP": 0.7564,
"Molecular Weight": 342.4170000000001,
"QED": 0.7715622481812824
} | C15H22N2O5S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([13*])Oc2ccccc21', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([13*])Oc2ccccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([13*])Oc2ccccc21', ['6', '13']]] |
CC(C)Cc1ccc(S(=O)(=O)N2CCCC(=O)C2)cc1 | {
"ESOL (logS)": -5.843885800000001,
"LogP": 2.2387000000000006,
"Molecular Weight": 295.40399999999994,
"QED": 0.855732213166243
} | C15H21NO3S | ['[8*]CC(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC(=O)C1'] | [['[5*]N1CCCC(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]CC(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 | {
"ESOL (logS)": -8.634630400000002,
"LogP": 3.2208200000000016,
"Molecular Weight": 449.59900000000033,
"QED": 0.7302992151625731
} | C26H35N5O2 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '... |
COC(=O)Nc1ccccc1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -5.993540000000001,
"LogP": 2.794900000000001,
"Molecular Weight": 284.315,
"QED": 0.9068207951767824
} | C16H16N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCC(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2 | {
"ESOL (logS)": -6.319928600000001,
"LogP": 3.1917000000000018,
"Molecular Weight": 275.348,
"QED": 0.792739523282739
} | C16H21NO3 | ['[6*]C(=O)CCC', '[16*]c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2'] | [['[6*]C(=O)CCC', '[16*]c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2', ['6', '16']]] |
CCCc1cc(C2CCCN2C(=O)Cn2cc(Cl)cn2)no1 | {
"ESOL (logS)": -7.0009762,
"LogP": 2.840700000000001,
"Molecular Weight": 322.796,
"QED": 0.8487568173646692
} | C15H19ClN4O2 | ['[8*]CCC', '[14*]c1cc([14*])on1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[8*]CCC', '[14*]c1cc([14*])on1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])on1', ['13', '14']]] |
Oc1ccc(C(=C2CCC(CCF)CC2)c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -7.992933200000004,
"LogP": 5.449500000000005,
"Molecular Weight": 326.411,
"QED": 0.7841169486517144
} | C21H23FO2 | ['[7*]=C(c1ccc(O)cc1)c1ccc(O)cc1', '[7*]=C1CCC([15*])CC1', '[8*]CCF'] | [['[7*]=C(c1ccc(O)cc1)c1ccc(O)cc1', '[7*]=C1CCC([15*])CC1', ['7', '7']], ['[8*]CCF', '[7*]=C1CCC([15*])CC1', ['8', '15']]] |
Cc1nn(C)cc1CN(C)C(=O)c1c(Br)cnn1C | {
"ESOL (logS)": -4.6953612,
"LogP": 1.49672,
"Molecular Weight": 326.19800000000004,
"QED": 0.8588259423837034
} | C12H16BrN5O | ['[16*]c1cn(C)nc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1c(Br)cnn1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(Br)cnn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']]] |
c1ccc2c(c1)CN([C@H]1CC[C@H](c3ccc(OCCCN4CCCCC4)cc3)CC1)C2 | {
"ESOL (logS)": -11.187017000000006,
"LogP": 5.983400000000007,
"Molecular Weight": 418.62500000000034,
"QED": 0.5142360012604724
} | C28H38N2O | ['[5*]N1Cc2ccccc2C1', '[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N1Cc2ccccc2C1', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
C[C@H](NC(=O)[C@H]1CCO[C@H]1C)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.708669200000003,
"LogP": 3.7482000000000033,
"Molecular Weight": 323.43600000000004,
"QED": 0.9099148895741999
} | C21H25NO2 | ['[4*][C@@H](C)C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CCO[C@H]1C', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CCO[C@H]1C', ['6', '15']], ['[4*][C@@H](C)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@@H](C)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)Cc1ccc(-c2cnc(NCc3ccc(F)s3)n3cnnc23)cc1 | {
"ESOL (logS)": -8.4326296,
"LogP": 3.665600000000002,
"Molecular Weight": 382.4680000000001,
"QED": 0.5514368336320029
} | C19H19FN6S | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc([16*])c2nncn12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(F)s1'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c2nncn12', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc(F)s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1ncc([16*])c2nncn12', ['16', '16']]] |
Nc1nccnc1C(=O)Nc1ccc2nc(N3CCCC3)sc2c1 | {
"ESOL (logS)": -5.1647844,
"LogP": 2.521000000000001,
"Molecular Weight": 340.4120000000001,
"QED": 0.7602663962162799
} | C16H16N6OS | ['[14*]c1nccnc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']]] |
COc1ccc(N/C(CCNC2=CC(=O)c3ccccc3C2=O)=N\S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC | {
"ESOL (logS)": -12.715601400000004,
"LogP": 5.143400000000005,
"Molecular Weight": 575.6870000000002,
"QED": 0.26554106412854983
} | C31H33N3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC/C(=N/S(=O)(=O)c1ccc([16*])cc1)N[5*]', '[5*]NC1=CC(=O)c2ccccc2C1=O', '[8*]C(C)(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC/C(=N/S(=O)(=O)c1ccc([16*])cc1)N[5*]', '[5*]NC1=CC(=O)c2ccccc2C1=O', ['4', '5']], ['[4*]CC/C(=N/S(=O)(=O)c1ccc([16*])cc1)N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(C)(C)C', '[4*]CC/... |
COc1cc(C)c(C(=O)NC(C)Cc2c(C)nn(C)c2C)cc1OC | {
"ESOL (logS)": -7.7415894000000005,
"LogP": 2.723560000000001,
"Molecular Weight": 345.4430000000001,
"QED": 0.8741702252774874
} | C19H27N3O3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1c(C)nn(C)c1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]... |
CCc1nc2c(N)cccc2n1CCN1CCOCC1 | {
"ESOL (logS)": -5.0583346,
"LogP": 1.5131,
"Molecular Weight": 274.368,
"QED": 0.8587637222487108
} | C15H22N4O | ['[8*]CC', '[9*]n1c([14*])nc2c(N)cccc21', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '14']]] |
CN(C)S(=O)(=O)N1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1 | {
"ESOL (logS)": -2.8962982000000035,
"LogP": -2.512799999999996,
"Molecular Weight": 345.38100000000014,
"QED": 0.6468819405782139
} | C12H19N5O5S | ['[5*]N1CCN(S(=O)(=O)N(C)C)CC1', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(S(=O)(=O)N(C)C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']]] |
O=C(NCc1cccnc1)C(=O)Nc1n[nH]c2ncccc12 | {
"ESOL (logS)": -3.7519119999999995,
"LogP": 0.6077999999999991,
"Molecular Weight": 296.29,
"QED": 0.6128217123538672
} | C14H12N6O2 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[14*]c1n[nH]c2ncccc12'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ncccc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
NC1CCN(Cc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)s3)cc2)C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.728649,
"LogP": 5.2638000000000025,
"Molecular Weight": 506.5250000000001,
"QED": 0.32824196996624505
} | C24H22F4N4O2S | ['[5*]N1CCC(N)C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([14*])s1', '[14*]c1nc2cc(F)ccc2[nH]1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC(N)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[14*]c1nc2cc(F)ccc2[nH]1', ['14', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)CNCc1nc(=O)c2c(C)c(C)sc2[nH]1 | {
"ESOL (logS)": -4.560634599999999,
"LogP": 0.8640399999999995,
"Molecular Weight": 281.337,
"QED": 0.8121880357431356
} | C12H15N3O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(=O)c2c(C)c(C)sc2[nH]1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(=O)c2c(C)c(C)sc2[nH]1', ['8', '14']]] |
C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1S(C)(=O)=O.ClCCl | {
"ESOL (logS)": -7.592572200000005,
"LogP": 4.696700000000005,
"Molecular Weight": 608.9760000000001,
"QED": 0.3617178150082668
} | C24H32Cl3N5O5S | ['[5*]N1C[C@@H](C)N([5*])[C@@H](C)C1', '[1*]C([1*])=O', '[5*]N1Cc2c([14*])ncn2-c2ccc(Cl)cc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[12*]S(C)(=O)=O', 'ClCCl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2c([14*])ncn2-c2ccc(Cl)cc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1C[C@@H](C)N([5*])[C@@H](C)C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5... |
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3O[C@H](O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCCCCCCCCCCNC(=O)[C@H](C)N)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC | {
"ESOL (logS)": -24.9516656,
"LogP": 5.284000000000004,
"Molecular Weight": 851.0879999999999,
"QED": 0.027362544837262234
} | C45H74N2O13 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*][C@H]1[C@H]2C(=C(C)[C@@H]1[15*])[C@@H]1O[C@H](O)[C@@](C)(O)[C@@]1(O)[C@@H]([15*])C[C@@]2([15*])C', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)CCCCCCC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1[C@H]2C(=C(C)[C@@H]1[15*])[C@@H]1O[C@H](O)[C@@](C)(O... |
CN(CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)CCN(C)CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | {
"ESOL (logS)": -15.584118800000002,
"LogP": 4.345400000000004,
"Molecular Weight": 652.6640000000003,
"QED": 0.11508230605213089
} | C34H32N6O8 | ['[5*]N([5*])C', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O'] | [['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O', ['8', '10']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1... |
Nc1cc(Br)cn2c(-c3cccnc3)nnc12 | {
"ESOL (logS)": -3.3284488000000003,
"LogP": 2.1359999999999992,
"Molecular Weight": 290.1240000000001,
"QED": 0.7451240403702424
} | C11H8BrN5 | ['[14*]c1nnc2c(N)cc(Br)cn12', '[16*]c1cccnc1'] | [['[14*]c1nnc2c(N)cc(Br)cn12', '[16*]c1cccnc1', ['14', '16']]] |
Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 | {
"ESOL (logS)": -7.445621400000003,
"LogP": 3.9890200000000027,
"Molecular Weight": 418.47400000000016,
"QED": 0.6696510009927873
} | C23H18N2O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]NC1=CC(=Nc2ccc(O)cc2)C(=O)c2ccccc21'] | [['[5*]NC1=CC(=Nc2ccc(O)cc2)C(=O)c2ccccc21', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
Cc1cnn(CCC(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)c1 | {
"ESOL (logS)": -7.4727306,
"LogP": 2.07712,
"Molecular Weight": 346.4750000000001,
"QED": 0.7922802599591697
} | C19H30N4O2 | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N1CCC(=O)N([10*])C([13*])C1', '[8*]C[8*]', '[15*]C1CC1', '[8*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC(=O)N([10*])C([13*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC(=O)N([10*])C([13*])C1', ['8', '10']], ['[8*]C(C)C', '[5*]N1CCC(=O)N([10*])C([13*])C1', ['8', '13']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O | {
"ESOL (logS)": -9.430473000000005,
"LogP": 5.218900000000004,
"Molecular Weight": 504.93000000000023,
"QED": 0.3847418198196669
} | C26H21ClN4O5 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[5*]N1CCOc2cc([16*])ccc21', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N1CCOc2cc([16*])ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[5*]N1CCOc2cc([16*])ccc21', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ... |
COCC(Nc1ncnc2sc(C)c(C)c12)c1ccnn1C | {
"ESOL (logS)": -6.7699728000000015,
"LogP": 2.841240000000001,
"Molecular Weight": 317.418,
"QED": 0.7836756008177405
} | C15H19N5OS | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[14*]c1ncnc2sc(C)c(C)c12', '[14*]c1ccnn1C'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc(C)c(C)c12', ['5', '14']], ['[4*]CC([4*])[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
CC(=O)c1ccc(C(=O)Nc2ccccc2NS(C)(=O)=O)s1 | {
"ESOL (logS)": -6.798077000000001,
"LogP": 2.5745000000000005,
"Molecular Weight": 338.4100000000001,
"QED": 0.8196331649231169
} | C14H14N2O4S2 | ['[6*]C(C)=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCOc1ccccc1 | {
"ESOL (logS)": -9.771898200000003,
"LogP": 3.220900000000002,
"Molecular Weight": 362.3760000000001,
"QED": 0.7844370109928589
} | C19H20F2N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(F)cccc1F', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['... |
COC(=O)C1CCCCCC1NS(=O)(=O)CC(C)C | {
"ESOL (logS)": -6.0774916,
"LogP": 1.6837,
"Molecular Weight": 291.413,
"QED": 0.6177161573319271
} | C13H25NO4S | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', '[5*]N[5*]', '[12*]S(=O)(=O)CC(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC(C)C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', ['6', '15']]] |
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -45.84649440000001,
"LogP": -5.262699999999985,
"Molecular Weight": 1760.9670000000006,
"QED": 0.023483214180378572
} | C81H121N19O25 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]'... |
COC(=O)c1cc(-c2cc(C)ccc2SC)nn1C | {
"ESOL (logS)": -5.2729708,
"LogP": 2.904020000000001,
"Molecular Weight": 276.361,
"QED": 0.6384493079255584
} | C14H16N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccc(C)cc1[16*]', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[11*]SC', '[16*]c1ccc(C)cc1[16*]', ['11', '16']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccc(C)cc1[16*]', ['14', '16']]] |
CS(=O)(=O)Cc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1 | {
"ESOL (logS)": -7.266516200000002,
"LogP": 2.787300000000001,
"Molecular Weight": 360.4060000000001,
"QED": 0.8325636231746221
} | C19H17FO4S | ['[8*]CS(C)(=O)=O', '[16*]c1cccc(C#Cc2ccc([16*])c(F)c2)c1', '[8*]CCC(=O)O'] | [['[8*]CS(C)(=O)=O', '[16*]c1cccc(C#Cc2ccc([16*])c(F)c2)c1', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1cccc(C#Cc2ccc([16*])c(F)c2)c1', ['8', '16']]] |
Nc1ncnc2c1nc(Br)n2Cc1ccccc1 | {
"ESOL (logS)": -4.207895199999999,
"LogP": 2.2192999999999996,
"Molecular Weight": 304.15099999999995,
"QED": 0.7370402002411416
} | C12H10BrN5 | ['[9*]n1c(Br)nc2c(N)ncnc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(Br)nc2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCCNc1nc2ccccc2[nH]1)c1cccc(OC(F)(F)F)c1 | {
"ESOL (logS)": -9.2306998,
"LogP": 3.693500000000002,
"Molecular Weight": 378.3540000000001,
"QED": 0.5480711622084998
} | C18H17F3N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCc1ccccc1 | {
"ESOL (logS)": -8.995457600000003,
"LogP": 5.4253000000000045,
"Molecular Weight": 392.50300000000004,
"QED": 0.6076994751102105
} | C23H28N4O2 | ['[5*]N(C)C', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c([16*])cc2[nH]1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2... |
O=C(CCN1CCCCC1CO)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCCC4CO)ccc3nc2c1 | {
"ESOL (logS)": -12.046905800000003,
"LogP": 3.4444000000000017,
"Molecular Weight": 563.6990000000003,
"QED": 0.2366311792208079
} | C31H41N5O5 | ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1[13*]', '[8*]CO', '[5*]N[5*]', '[16*]c1ccc2c(O)c3cc([16*])ccc3nc2c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCC1[13*]', '[8*]CO'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(O)c3cc([16*])ccc3nc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(O)c3cc([16*])ccc3nc2c1',... |
CC(C)(C)C(O)c1cc2c(cc1Br)OCCO2 | {
"ESOL (logS)": -4.262190000000001,
"LogP": 3.299800000000001,
"Molecular Weight": 301.18000000000006,
"QED": 0.8647289220059047
} | C13H17BrO3 | ['[8*]C(O)C(C)(C)C', '[16*]c1cc2c(cc1Br)OCCO2'] | [['[8*]C(O)C(C)(C)C', '[16*]c1cc2c(cc1Br)OCCO2', ['8', '16']]] |
O=C(NCc1ccccc1OC1CCC1)c1ccc2nncn2c1 | {
"ESOL (logS)": -6.7747596,
"LogP": 2.5906000000000002,
"Molecular Weight": 322.36799999999994,
"QED": 0.7837722820724417
} | C18H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CCC1', '[16*]c1ccc2nncn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nncn2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN(C)CCCNCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO | {
"ESOL (logS)": -11.028504800000002,
"LogP": -1.0802999999999956,
"Molecular Weight": 360.49900000000014,
"QED": 0.2518773780931948
} | C17H36N4O4 | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H](O)C(C)(C)CO'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](O)C(C)(C)CO', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CN(C)C(=O)CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(F)cc12 | {
"ESOL (logS)": -4.328767600000001,
"LogP": -0.6581999999999983,
"Molecular Weight": 377.32800000000003,
"QED": 0.5503526981947048
} | C17H16FN3O6 | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[10*]N1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(F)cc12'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(F)cc12', ['8', '10']]] |
O=C(NC1CCN(C(=O)c2ccccc2Cl)CC1)c1ccccc1 | {
"ESOL (logS)": -6.113519200000001,
"LogP": 3.374600000000002,
"Molecular Weight": 342.8260000000001,
"QED": 0.9292633292892529
} | C19H19ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12)[C@H](C)CC | {
"ESOL (logS)": -31.5771456,
"LogP": 4.59420000000001,
"Molecular Weight": 926.2579999999994,
"QED": 0.044771774933324474
} | C49H83N9O8 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*]CCCC([4*])C', '[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1', '[3*]OC... | [['[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN',... |
CC(C)C(=O)Nc1cccnc1-c1ccc([C@@H](C)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.7553582000000025,
"LogP": 3.7363000000000026,
"Molecular Weight": 353.4660000000002,
"QED": 0.889675081737016
} | C21H27N3O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H]([8*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
[N-]=[N+]=Nc1ccc([As](=O)(O)O)cc1 | {
"ESOL (logS)": -2.6822567999999998,
"LogP": 0.18939999999999985,
"Molecular Weight": 243.054,
"QED": 0.3347401843400975
} | C6H6AsN3O3 | ['[N-]=[N+]=Nc1ccc([As](=O)(O)O)cc1'] | [] |
Cl.NCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | {
"ESOL (logS)": -10.646785800000004,
"LogP": 4.856500000000004,
"Molecular Weight": 347.9340000000002,
"QED": 0.670488840844422
} | C20H30ClN3 | ['Cl', '[4*]CCCCCCCN', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[4*]CCCCCCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']]] |
O=C(Nc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12 | {
"ESOL (logS)": -5.0714138,
"LogP": 3.4338000000000015,
"Molecular Weight": 298.72900000000004,
"QED": 0.7611181401918732
} | C16H11ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', ['6', '16']]] |
CC(C)(C)c1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1 | {
"ESOL (logS)": -5.3650383999999995,
"LogP": 1.7330999999999999,
"Molecular Weight": 333.41700000000003,
"QED": 0.7343456032029778
} | C15H19N5O2S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
COc1cc2[nH]c(C(=O)c3ccc(C)c(N)c3)cc2c(OC)c1OC | {
"ESOL (logS)": -7.277001400000001,
"LogP": 3.3153200000000016,
"Molecular Weight": 340.37900000000013,
"QED": 0.5495185711052485
} | C19H20N2O4 | ['[3*]OC', '[14*]c1cc2c([16*])c([16*])c([16*])cc2[nH]1', '[6*]C([6*])=O', '[16*]c1ccc(C)c(N)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1cc2c([16*])c([16*])c([16*])cc2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1cc2c([16*])c([16*])c([16*])cc2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1cc2c([16*])c([16*])c([16*])cc2[nH]1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1cc2c([16*])c([16*])c([16*])cc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc... |
CCc1ccc(NC(=O)N2CCCC(CNC(C)=O)C2)cc1 | {
"ESOL (logS)": -6.0733872,
"LogP": 2.6290000000000004,
"Molecular Weight": 303.406,
"QED": 0.8979668726362872
} | C17H25N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['... |
c1ccc(CN2CCC(Cn3cc(Cc4cccc5ccccc45)nn3)CC2)cc1 | {
"ESOL (logS)": -9.583144600000002,
"LogP": 4.934300000000004,
"Molecular Weight": 396.5380000000001,
"QED": 0.4631525883184841
} | C26H28N4 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -13.247598800000002,
"LogP": 2.570700000000001,
"Molecular Weight": 628.7190000000006,
"QED": 0.21857113215746138
} | C33H44N2O10 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*][C@H]([8*])CC(C)C', '[16*]c1ccccc1[16*]', '[5*]N1CCCCC1', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], [... |
COC(=O)Cc1ccc(OC(=O)c2cccc3cn[nH]c23)cc1 | {
"ESOL (logS)": -5.901403800000001,
"LogP": 2.4976000000000003,
"Molecular Weight": 310.309,
"QED": 0.5912480370536943
} | C17H14N2O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H]([NH2+][C@H](CO)c1ccccc1F)c1ccc(OC2CCOCC2)cc1 | {
"ESOL (logS)": -8.651928800000002,
"LogP": 2.741500000000001,
"Molecular Weight": 360.4490000000002,
"QED": 0.7982933177064825
} | C21H27FNO3+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*][C@@H]([8*])CO', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])CO', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*][C@@H]([8*])CO', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(OCCN1CCOCC1)c1ccc(O)cc1 | {
"ESOL (logS)": -4.5171044,
"LogP": 0.8811999999999995,
"Molecular Weight": 251.282,
"QED": 0.804997111438058
} | C13H17NO4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2N)cc1 | {
"ESOL (logS)": -8.184840200000004,
"LogP": 5.082500000000004,
"Molecular Weight": 415.94600000000014,
"QED": 0.6215253132880174
} | C21H22ClN3O2S | ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[14*]c1ncccc1N'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncccc1N', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
CC(Cc1ccccc1F)NC(=O)N(C)Cc1nccn1C(F)F | {
"ESOL (logS)": -8.1358008,
"LogP": 3.1899000000000015,
"Molecular Weight": 340.34899999999993,
"QED": 0.8779398503925289
} | C16H19F3N4O | ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16'... |
Cc1cccc(N2CCOC(C(=O)O)C2)c1 | {
"ESOL (logS)": -3.2372237999999998,
"LogP": 1.2848199999999999,
"Molecular Weight": 221.256,
"QED": 0.8170655969334448
} | C12H15NO3 | ['[16*]c1cccc(C)c1', '[5*]N1CCOC([13*])C1', '[6*]C(=O)O'] | [['[5*]N1CCOC([13*])C1', '[16*]c1cccc(C)c1', ['5', '16']], ['[6*]C(=O)O', '[5*]N1CCOC([13*])C1', ['6', '13']]] |
COC(=O)c1sc(SC)c(-c2cc[nH]n2)c1C | {
"ESOL (logS)": -5.189576200000001,
"LogP": 2.955120000000001,
"Molecular Weight": 268.36300000000006,
"QED": 0.6866012440884781
} | C11H12N2O2S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', '[11*]SC', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '14']], ['[11*]SC', '[14*]c1sc([14*])c(C)c1[16*]', ['11', '14']], ['[14*]c1cc[nH]n1', '[14*]c1sc([14*])c(C)c1[16*]', ['14', '16']]] |
CC(C)(C)NCC(O)COc1ccccc1CO.O=C(O)C(=O)O | {
"ESOL (logS)": -5.974180200000001,
"LogP": 0.4623000000000003,
"Molecular Weight": 343.3760000000001,
"QED": 0.47003907320682065
} | C16H25NO7 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]CO', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1 | {
"ESOL (logS)": -6.9139752,
"LogP": 1.4070000000000003,
"Molecular Weight": 324.4460000000001,
"QED": 0.8601553143464012
} | C16H24N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)c1ccc2c(c1)OC(N(C(C)=O)C(C)=O)=C(C#N)C2c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.974775800000003,
"LogP": 4.840680000000005,
"Molecular Weight": 437.92700000000013,
"QED": 0.6686148018302226
} | C24H24ClN3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[5*]N([5*])C1=C(C#N)C(c2ccc(Cl)cc2)c2ccc([16*])cc2O1', '[1*]C(C)=O', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])C1=C(C#N)C(c2ccc(Cl)cc2)c2ccc([16*])cc2O1', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C1=C(C#N)C(c2ccc(Cl)cc2)c2ccc([16*])cc2O1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N([5*])C1=C(C#N)C(c2ccc(Cl)cc2)c2ccc([16... |
O=C(NCc1nc(-c2ccccc2)no1)C1(c2ccccc2F)CC1 | {
"ESOL (logS)": -7.332525800000002,
"LogP": 3.223700000000002,
"Molecular Weight": 337.3540000000001,
"QED": 0.776063523805975
} | C19H16FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[15*]C1([15*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1F', ['15', '16']]] |
O=C(Nc1ccc2c(c1)OCO2)C1Cc2c(-c3ccncc3)ccnc2O1 | {
"ESOL (logS)": -5.6115484,
"LogP": 2.8145000000000007,
"Molecular Weight": 361.357,
"QED": 0.7724342204142064
} | C20H15N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[13*]C1Cc2c([16*])ccnc2O1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2c([16*])ccnc2O1', ['6', '13']], ['[13*]C1Cc2c([16*])ccnc2O1', '[16*]c1ccncc1', ['16', '16']]] |
CNS(=O)(=O)c1ccc(NC(=O)COC2CCCCC2)cc1 | {
"ESOL (logS)": -7.0937665999999995,
"LogP": 1.8824999999999992,
"Molecular Weight": 326.4180000000001,
"QED": 0.8357948203043613
} | C15H22N2O4S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CN(Cc1ccco1)C(=O)CNc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.521587800000001,
"LogP": 3.656900000000002,
"Molecular Weight": 313.18399999999997,
"QED": 0.9161187769970127
} | C14H14Cl2N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C1CC2CCC(CN1)N2C(=O)Cn1cnc2ccsc2c1=O | {
"ESOL (logS)": -3.131412000000001,
"LogP": 0.3375000000000004,
"Molecular Weight": 332.38500000000005,
"QED": 0.8592717279679757
} | C15H16N4O3S | ['[5*]N1C2CCC1CC(=O)NC2', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccsc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1C2CCC1CC(=O)NC2', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccsc2c1=O', ['8', '9']]] |
O=[N+]([O-])c1ccc2c(c1)c(O)nn2CCOCCN1CCCCC1 | {
"ESOL (logS)": -7.9212692,
"LogP": 2.1525999999999996,
"Molecular Weight": 334.37600000000015,
"QED": 0.47360762975260834
} | C16H22N4O4 | ['[9*]n1nc(O)c2cc([N+](=O)[O-])ccc21', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc(O)c2cc([N+](=O)[O-])ccc21', ['8', '9']]] |
O=C(NCC1CCCO1)Nc1ccc(Oc2ncccn2)cc1 | {
"ESOL (logS)": -6.6456610000000005,
"LogP": 2.569400000000001,
"Molecular Weight": 314.345,
"QED": 0.8856750321822126
} | C16H18N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]... |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 | {
"ESOL (logS)": -10.3443172,
"LogP": 2.0656999999999996,
"Molecular Weight": 516.6010000000002,
"QED": 0.33989432763549443
} | C23H24N4O6S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(C)=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*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '... |
CCN(CC(=O)NC(C)C)c1cccc(F)c1N | {
"ESOL (logS)": -5.8886342,
"LogP": 1.7587999999999997,
"Molecular Weight": 253.32099999999997,
"QED": 0.7860840834838854
} | C13H20FN3O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1cccc(F)c1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1N', ['5', '16']]] |
NS(=O)(=O)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1 | {
"ESOL (logS)": -4.972873400000001,
"LogP": 1.6163000000000005,
"Molecular Weight": 478.16200000000003,
"QED": 0.5164360116216332
} | C15H14Br2N2O4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[10*]N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O'] | [['[10*]N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['10', '16']]] |
CCCCn1nc(C(=O)Nc2ccccn2)ccc1=O | {
"ESOL (logS)": -5.897450600000001,
"LogP": 1.6906999999999999,
"Molecular Weight": 272.30800000000005,
"QED": 0.8981691224803621
} | C14H16N4O2 | ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
COc1ccc(OC)c(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1 | {
"ESOL (logS)": -8.609701000000001,
"LogP": 2.647500000000001,
"Molecular Weight": 384.4800000000001,
"QED": 0.7683318460436658
} | C21H28N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[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', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([1... |
CCc1nnc(NC(=O)CSCc2cc(=O)n3nc(C(C)C)sc3n2)s1 | {
"ESOL (logS)": -8.452336,
"LogP": 2.5602,
"Molecular Weight": 410.55000000000007,
"QED": 0.6384223508606413
} | C15H18N6O2S3 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1c... |
CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3 | {
"ESOL (logS)": -19.6376379,
"LogP": -3.744030000000004,
"Molecular Weight": 1622.9640000000002,
"QED": 0.034404675094064655
} | C72H107N19O18S3 | ['[8*]CC(C)C', '[13*][C@@H]1CSCc2cc3cc(c2)CSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSC3)C(=O)N[C@@H](C)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CCC(N)=O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@H]... | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSCc2cc3cc(c2)CSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N2CCC[... |
Oc1ccc(CNc2ccc(F)cn2)c(Cl)c1 | {
"ESOL (logS)": -5.307425200000001,
"LogP": 3.1918000000000015,
"Molecular Weight": 252.67600000000002,
"QED": 0.8818469477476737
} | C12H10ClFN2O | ['[16*]c1ccc(O)cc1Cl', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc(F)cn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(F)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1Cl', ['8', '16']]] |
O=C(NCC(c1ccco1)S(=O)(=O)c1cccs1)c1ccccc1F | {
"ESOL (logS)": -8.3943668,
"LogP": 3.425200000000002,
"Molecular Weight": 379.434,
"QED": 0.7119211193686744
} | C17H14FNO4S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])S(=O)(=O)c1cccs1', '[14*]c1ccco1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])S(=O)(=O)c1cccs1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]CC([8*])S(=O)(=O)c1cccs1', '[14*]c1ccco1', ['8', '14']]] |
Cc1cc(OCc2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccc(-c4ccc(Cl)cc4)o2)S3)ccc1Cl | {
"ESOL (logS)": -13.859194199999996,
"LogP": 9.577419999999993,
"Molecular Weight": 646.3580000000002,
"QED": 0.17206958261346914
} | C29H17Cl4FN4O2S | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[7*]=C1Sc2nnc([14*])n2N=C1c1cc(F)c(Cl)cc1Cl', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[7*]=C1Sc2nnc([14*])n2N=C1c1cc(F)c(Cl)cc1Cl', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[4*]C[8*]', '[7*]=C1Sc2nnc([14*])n2N=C1c1cc(F)c(Cl)cc1Cl', ['8', '14']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)C(c1cccnc1)N(C)C(=O)c1cccc(-n2cccn2)c1 | {
"ESOL (logS)": -7.703480600000002,
"LogP": 3.736600000000003,
"Molecular Weight": 334.423,
"QED": 0.7141034748188254
} | C20H22N4O | ['[4*]C([8*])C(C)C', '[16*]c1cccnc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C(C)C', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)C/C=C(\C)CC/C=C(\C)CCC=C(C)C | {
"ESOL (logS)": -20.5149848,
"LogP": 9.758099999999997,
"Molecular Weight": 454.7390000000003,
"QED": 0.17124428904316738
} | C31H50O2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C(=O)CC=[7*]', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C'] | [['[1*]C(=O)CC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', ['7', '7']], ['[1*]C(=O)CC=[7*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C'... |
C#Cc1cccc(NC(=O)NCc2nnc3ccccn23)c1 | {
"ESOL (logS)": -4.7504957999999995,
"LogP": 2.0322999999999998,
"Molecular Weight": 291.314,
"QED": 0.7253243553036018
} | C16H13N5O | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CC(C)Oc1ccc(CNC(=O)NCC(C)(C)c2ccncc2)cc1 | {
"ESOL (logS)": -9.103875,
"LogP": 3.645800000000002,
"Molecular Weight": 341.455,
"QED": 0.807928154829264
} | C20H27N3O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ... |
CCc1cc(NC[C@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1 | {
"ESOL (logS)": -7.5421774,
"LogP": 2.3727,
"Molecular Weight": 370.22200000000004,
"QED": 0.7279050355643618
} | C15H17BrFN3O2 | ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C[C@H](O)CO', '[16*]c1ccc(Br)c(F)c1'] | [['[4*]C[C@H](O)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc(Br)c(F)c1', ['14', '16']]] |
COC(=O)C(C)(C)NC(=O)c1cc(-c2ccc(C)s2)[nH]n1 | {
"ESOL (logS)": -5.5843776,
"LogP": 2.12802,
"Molecular Weight": 307.375,
"QED": 0.8475192553857024
} | C14H17N3O3S | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C([4*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccc(C)s1', ['14', '14']]] |
Cc1ccc(C(=O)C2CCCN2C(=O)C(C)(C)C)cc1 | {
"ESOL (logS)": -4.908267800000001,
"LogP": 3.2148200000000022,
"Molecular Weight": 273.376,
"QED": 0.7758746506782717
} | C17H23NO2 | ['[16*]c1ccc(C)cc1', '[6*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)CC12 | {
"ESOL (logS)": -10.530534400000004,
"LogP": 4.395800000000003,
"Molecular Weight": 516.6420000000004,
"QED": 0.4542837567764394
} | C30H36N4O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[10*]N1C(=O)CC2[C@H]([15*])CCCN2C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)CC2[C@H]([15*])CCCN2C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1C(=O)CC2[C@H]([15*])CCCN2C1=O', ['8', '10']], ['[1*]C(=O)[C@@H]([4*])C[8... |
[O-][s+]1nc(NCCCc2ccccc2)c(Nc2cc(Cl)cc(Cl)c2)n1 | {
"ESOL (logS)": -10.347512000000002,
"LogP": 5.299300000000002,
"Molecular Weight": 395.3150000000001,
"QED": 0.4196109840083374
} | C17H16Cl2N4OS | ['[14*]c1n[s+]([O-])nc1[14*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[s+]([O-])nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1n[s+]([O-])nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Oc1cc(O)c(-c2ccno2)c(Oc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -6.1260012,
"LogP": 4.198500000000001,
"Molecular Weight": 303.70099999999996,
"QED": 0.7581391468918718
} | C15H10ClNO4 | ['[16*]c1cc(O)cc(O)c1[16*]', '[14*]c1ccno1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[16*]c1cc(O)cc(O)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[14*]c1ccno1', '[16*]c1cc(O)cc(O)c1[16*]', ['14', '16']]] |
Cc1ccccc1N1CCN(Cc2nc(Cc3ccccc3F)no2)CC1 | {
"ESOL (logS)": -7.642903600000001,
"LogP": 3.4301200000000023,
"Molecular Weight": 366.4400000000001,
"QED": 0.692257498066845
} | C21H23FN4O | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 | {
"ESOL (logS)": -8.374018800000002,
"LogP": 3.278200000000002,
"Molecular Weight": 380.44400000000013,
"QED": 0.6569271029687485
} | C22H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
COc1cc(C)sc1C(=O)OCC(=O)NC(C)C | {
"ESOL (logS)": -5.9266032,
"LogP": 1.7465199999999996,
"Molecular Weight": 271.33799999999997,
"QED": 0.828573043574401
} | C12H17NO4S | ['[3*]OC', '[14*]c1sc(C)cc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1sc(C)cc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', ['6', '14']]] |
CCC(C#N)CCC(=O)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -7.369033200000002,
"LogP": 3.747580000000003,
"Molecular Weight": 268.719,
"QED": 0.8841632704388378
} | C13H14ClFN2O | ['[1*]C(=O)CCC(C#N)CC', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)CCC(C#N)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
Cc1noc(CCCC(=O)N2CCCCC2Cc2ccccc2)n1 | {
"ESOL (logS)": -8.1405012,
"LogP": 3.3245200000000024,
"Molecular Weight": 327.42799999999994,
"QED": 0.8164002109846464
} | C19H25N3O2 | ['[14*]c1nc(C)no1', '[1*]C(=O)CCC[8*]', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1coc(CN(CCO)c2ccccc2)c1 | {
"ESOL (logS)": -6.891897799999999,
"LogP": 2.0650999999999997,
"Molecular Weight": 275.304,
"QED": 0.8175857067611457
} | C15H17NO4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])co1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCO', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])co1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])co1', ['8', '14']]] |
O=c1ncn(Cc2ccc(Cl)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12 | {
"ESOL (logS)": -8.688046200000002,
"LogP": 5.443400000000002,
"Molecular Weight": 449.7910000000001,
"QED": 0.3890585566559775
} | C21H12ClF4N3O2 | ['[9*]n1cnc(=O)c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1F', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[9*]n1cnc(=O)c2cc([16*])ccc21', ['3', '16']], ['[8*]C[8*]', '[9*]n1cnc(=O)c2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1F', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COc1ccc2[nH]c3c(c2c1)CCCN1C(=O)c2ccccc2N(C)C31 | {
"ESOL (logS)": -4.809496600000002,
"LogP": 3.7135000000000025,
"Molecular Weight": 347.418,
"QED": 0.7298968364903188
} | C21H21N3O2 | ['[3*]OC', '[16*]c1ccc2[nH]c3c(c2c1)CCCN1C(=O)c2ccccc2N(C)C31'] | [['[3*]OC', '[16*]c1ccc2[nH]c3c(c2c1)CCCN1C(=O)c2ccccc2N(C)C31', ['3', '16']]] |
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