smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-] | {
"ESOL (logS)": -37.99369179999999,
"LogP": 11.400999999999991,
"Molecular Weight": 871.1390000000005,
"QED": 0.0435231849487521
} | C51H84BrNO5 | ['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])([5*])C', '[4*]CCCCCCCCCCCCCCCC', '[4*]C[8*]', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', '[3*]OC', '[3*]OC', '[3*]OC', '[Br-]'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', ['3', '16']], ['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]C... |
CC(C)(C)c1noc(CCC(=O)NC2CCCC2)n1 | {
"ESOL (logS)": -5.6010684,
"LogP": 2.3585000000000003,
"Molecular Weight": 265.3569999999999,
"QED": 0.9070569002644452
} | C14H23N3O2 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCC(C)C(=O)Nc1nccs1 | {
"ESOL (logS)": -4.2788878,
"LogP": 2.1277,
"Molecular Weight": 184.264,
"QED": 0.781483405073369
} | C8H12N2OS | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1N1CCOC1=O | {
"ESOL (logS)": -6.948730800000002,
"LogP": 3.6938200000000023,
"Molecular Weight": 336.3910000000002,
"QED": 0.926123850319052
} | C20H20N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccccc1', '[10*]N1CCOC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[10*]N1CCOC1=O', '[16*]c1ccc(C)c([16*])c1', ['10', '16']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
O=C(NC(C1CCCC1)C(F)(F)F)c1ncn(-c2ccccc2)n1 | {
"ESOL (logS)": -6.532130600000001,
"LogP": 3.1182000000000016,
"Molecular Weight": 338.333,
"QED": 0.9317226914554966
} | C16H17F3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[15*]C1CCCC1', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[4*]C([8*])C(F)(F)F', '[15*]C1CCCC1', ['8', '15']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
O=C1NCC(COc2ccc(Cl)cc2)O1 | {
"ESOL (logS)": -4.3585474,
"LogP": 1.8272,
"Molecular Weight": 227.647,
"QED": 0.8571291476331668
} | C10H10ClNO3 | ['[13*]C1CNC(=O)O1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CNC(=O)O1', ['8', '13']]] |
CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(Cl)cc2)s1 | {
"ESOL (logS)": -7.878001,
"LogP": 2.755200000000001,
"Molecular Weight": 374.875,
"QED": 0.7845937919631527
} | C13H15ClN4O3S2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1nnc([14*])s1', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1nnc([14*])s1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1nnc([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CSc1ncc2c(n1)CCN(c1cc(C(=O)Nc3cccc(C(C)C)c3)ccc1C)C2 | {
"ESOL (logS)": -9.256628200000005,
"LogP": 5.445320000000005,
"Molecular Weight": 432.5930000000002,
"QED": 0.4293722624062111
} | C25H28N4OS | ['[11*]SC', '[5*]N1CCc2nc([14*])ncc2C1', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2nc([14*])ncc2C1', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]SC', '[5*]N1CCc2nc([14*])ncc2C1', ... |
CS(=O)(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1 | {
"ESOL (logS)": -9.3205758,
"LogP": 2.147100000000001,
"Molecular Weight": 528.6940000000002,
"QED": 0.5512817625025106
} | C28H37FN4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*][C@H]1CCc2cc([16*])ccc2C1', '[5*]N1CCN([10*])C(=O)C1', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[15*][C@H]1CCc2cc([16*])ccc2C1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[15*][C@H]1CCc2cc([... |
CCC(C)NC(=O)C(C)NC(=O)Nc1cc(OC)ccc1F | {
"ESOL (logS)": -7.237583399999999,
"LogP": 2.2589999999999995,
"Molecular Weight": 311.35699999999997,
"QED": 0.7537121349125274
} | C15H22FN3O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', [... |
Oc1cccc(Oc2c(F)c(N3CCOCC3)nc(F)c2Cl)c1 | {
"ESOL (logS)": -5.8979708,
"LogP": 3.3477000000000015,
"Molecular Weight": 342.7289999999999,
"QED": 0.8669199293160065
} | C15H13ClF2N2O3 | ['[16*]c1cccc(O)c1', '[3*]O[3*]', '[14*]c1nc(F)c(Cl)c([16*])c1F', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[16*]c1cccc(O)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc(F)c(Cl)c([16*])c1F', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc(F)c(Cl)c([16*])c1F', ['5', '14']]] |
CCCC(=O)NC1CCN(CC)CC1 | {
"ESOL (logS)": -4.705331999999999,
"LogP": 1.3869999999999998,
"Molecular Weight": 198.30999999999995,
"QED": 0.7400427993051141
} | C11H22N2O | ['[1*]C(=O)CCC', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C1NC(=O)[C@H](c2ccccc2)N2CCC[C@@H]12 | {
"ESOL (logS)": -2.2782103999999994,
"LogP": 0.8484999999999998,
"Molecular Weight": 230.26699999999997,
"QED": 0.7275329725488543
} | C13H14N2O2 | ['[13*][C@H]1C(=O)NC(=O)[C@@H]2CCCN12', '[16*]c1ccccc1'] | [['[13*][C@H]1C(=O)NC(=O)[C@@H]2CCCN12', '[16*]c1ccccc1', ['13', '16']]] |
CCOc1ccc(NC(=O)N(C)CC(C)C)cc1F | {
"ESOL (logS)": -7.112441400000002,
"LogP": 3.344100000000002,
"Molecular Weight": 268.332,
"QED": 0.8894503568154662
} | C14H21FN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
C[C@H](Nc1nc2c(c(=O)n1N1CCCC1)CN(C(=O)c1ccc(C#N)cc1)CC2)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -9.008083000000003,
"LogP": 4.237180000000003,
"Molecular Weight": 536.5580000000002,
"QED": 0.5245421639308412
} | C28H27F3N6O2 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[5*]N1CCc2nc([14*])n(N3CCCC3)c(=O)c2C1', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])n(N3CCCC3)c(=O)c2C1', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])n(N3CCCC3)c(=O)c2C1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F',... |
O=C(Nc1ccncc1)c1cc(=O)c(OCc2ccccc2)co1 | {
"ESOL (logS)": -6.9480270000000015,
"LogP": 2.866100000000001,
"Molecular Weight": 322.32,
"QED": 0.7809024427915064
} | C18H14N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[14*]c1cc(=O)c([16*])co1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)OC[C@H]1O[C@@H](n2cc(COC3=CC(=O)c4ccccc4C3=O)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -9.7786784,
"LogP": 1.0133999999999996,
"Molecular Weight": 585.5220000000002,
"QED": 0.2993795090202378
} | C27H27N3O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]OC1=CC(=O)c2ccccc2C1=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC1=CC(=O)c2ccccc2C1=O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H](... |
OCCCn1c(CN2CCOCC2)nc2cc(F)ccc21 | {
"ESOL (logS)": -5.8384204,
"LogP": 1.39,
"Molecular Weight": 293.342,
"QED": 0.9049183791133028
} | C15H20FN3O2 | ['[8*]CCCO', '[9*]n1c([14*])nc2cc(F)ccc21', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CCCO', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cc(F)ccc21', ['8', '14']]] |
CC1(C)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 | {
"ESOL (logS)": -5.605022800000002,
"LogP": 4.078900000000003,
"Molecular Weight": 287.309,
"QED": 0.762141683262134
} | C17H15F2NO | ['[10*]N1C(=O)C(C)(C)[C@@H]1[13*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[10*]N1C(=O)C(C)(C)[C@@H]1[13*]', '[16*]c1ccc(F)cc1', ['10', '16']], ['[10*]N1C(=O)C(C)(C)[C@@H]1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 | {
"ESOL (logS)": -9.6222272,
"LogP": 0.8591999999999997,
"Molecular Weight": 533.376,
"QED": 0.31339889875017546
} | C9H8F9N5O5S3 | ['[14*]c1nnc(S(N)(=O)=O)s1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc(S(N)(=O)=O)s1', ['5', '14']]] |
COC(=O)Cc1csc(-c2ccc(OC)cc2OC)n1 | {
"ESOL (logS)": -6.564696800000001,
"LogP": 2.5428000000000006,
"Molecular Weight": 293.34400000000005,
"QED": 0.7929076361250333
} | C14H15NO4S | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CN(CCOCC1CC1)C(=O)[C@](C)(N)C(F)(F)F | {
"ESOL (logS)": -6.404522799999999,
"LogP": 1.1510999999999998,
"Molecular Weight": 268.27899999999994,
"QED": 0.7352141599358831
} | C11H19F3N2O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C(=O)[C@](C)(N)C(F)(F)F'] | [['[1*]C(=O)[C@](C)(N)C(F)(F)F', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COC(=O)c1cc(O)c2cc(OC)c(OC)cc2c1 | {
"ESOL (logS)": -4.770014199999999,
"LogP": 2.3491999999999997,
"Molecular Weight": 262.26099999999997,
"QED": 0.8600078112564904
} | C14H14O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc(O)c2cc([16*])c([16*])cc2c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc(O)c2cc([16*])c([16*])cc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc(O)c2cc([16*])c([16*])cc2c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c2cc([16*])c([16*])cc2c1', ['6', '16']]] |
CCc1csc(C2CCN(C(=O)C(C)(C)C)CC2)n1 | {
"ESOL (logS)": -5.0389974,
"LogP": 3.457600000000002,
"Molecular Weight": 280.43699999999995,
"QED": 0.8309572488436687
} | C15H24N2OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NCC(C)C)n2)o1 | {
"ESOL (logS)": -5.6336256,
"LogP": 1.16612,
"Molecular Weight": 304.3500000000001,
"QED": 0.862629726771756
} | C15H20N4O3 | ['[14*]c1ccc(C)o1', '[9*]n1nc([14*])cc(N)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc(N)c1=O', ['8', '9']], ['[14*]c1ccc(C)o1', '[9*]n1nc([14*])cc(N)c1=O', ['14', '14']]] |
Cc1c(C(=O)N(C)Cc2cccc(F)c2)[nH]c2c1C(=O)CCC2 | {
"ESOL (logS)": -5.860686600000002,
"LogP": 3.253420000000002,
"Molecular Weight": 314.3600000000002,
"QED": 0.9452253394668302
} | C18H19FN2O2 | ['[14*]c1[nH]c2c(c1C)C(=O)CCC2', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c2c(c1C)C(=O)CCC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCCN(C(=O)c1ccccc1C(=O)N(CCC)[C@@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13)[C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13 | {
"ESOL (logS)": -12.384660400000001,
"LogP": 4.633200000000004,
"Molecular Weight": 682.8620000000001,
"QED": 0.366412713493835
} | C40H50N4O6 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC', '[15*][C@@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13', '[15*][C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@@H]13', ['5', '15']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CC2=CC(=O... |
N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccc(Cl)cc12 | {
"ESOL (logS)": -6.589916400000002,
"LogP": 5.4336800000000025,
"Molecular Weight": 329.79,
"QED": 0.49813921781614984
} | C20H12ClN3 | ['[7*]=C(C#N)c1c[nH]c2ccc(Cl)cc12', '[7*]=Cc1cccc2cnccc12'] | [['[7*]=C(C#N)c1c[nH]c2ccc(Cl)cc12', '[7*]=Cc1cccc2cnccc12', ['7', '7']]] |
CC1=C(C(=O)N(C)C)CC(CC(=O)NC2CCCC2)C(=O)N1CCC1=CCCCC1 | {
"ESOL (logS)": -9.560578600000003,
"LogP": 3.536500000000001,
"Molecular Weight": 415.5780000000003,
"QED": 0.646807992189672
} | C24H37N3O3 | ['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N(C)C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[8*]CCC1=CCCCC1'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CCC1=CCCCC1', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', ['8', '10']], ['[1*]C(=O)C[8*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', ['8', '15']]] |
Cc1csc(Nc2ccc(NC(=O)c3cc[nH]n3)cc2)n1 | {
"ESOL (logS)": -6.1254534,
"LogP": 3.17052,
"Molecular Weight": 299.35900000000004,
"QED": 0.6907397298949264
} | C14H13N5OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
O=C(O)C1CC=CCC1C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -4.217060200000001,
"LogP": 2.2427,
"Molecular Weight": 271.316,
"QED": 0.839218516285182
} | C16H17NO3 | ['[6*]C(=O)O', '[15*]C1CC=CCC1[15*]', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[6*]C(=O)O', '[15*]C1CC=CCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', ['6', '15']]] |
O=C(Cc1cccs1)NCC(=O)Nc1nccs1 | {
"ESOL (logS)": -5.768704399999999,
"LogP": 1.502,
"Molecular Weight": 281.36199999999997,
"QED": 0.872228042228286
} | C11H11N3O2S2 | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC1(C)OCC2(CO1)CN(C(=O)Nc1ccc3c(c1)OCO3)C2 | {
"ESOL (logS)": -3.450362000000001,
"LogP": 2.0321,
"Molecular Weight": 320.34500000000014,
"QED": 0.8572930924392133
} | C16H20N2O5 | ['[5*]N1CC2(COC(C)(C)OC2)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N1CC2(COC(C)(C)OC2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](NC(=O)OC(C)C)CC1)=NS2(=O)=O | {
"ESOL (logS)": -9.124564200000002,
"LogP": 3.7489000000000026,
"Molecular Weight": 485.6060000000003,
"QED": 0.6455837248453637
} | C25H31N3O5S | ['[3*]OC', '[5*]NC1=NS(=O)(=O)c2cccc([16*])c21', '[4*]C[8*]', '[15*]C1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[5*]NC1=NS(=O)(=O)c2cccc([16*])c21', ['3', '16']], ['[4*]C[8*]', '[5*]NC1=NS(=O)(=O)c2cccc([16*])c21', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])([15*])CC1', ['5', '15']], ['[4... |
Cc1ccc2c(c1)N(C(=O)NCC1CCCO1)CCC2 | {
"ESOL (logS)": -4.4838754000000005,
"LogP": 2.6362200000000007,
"Molecular Weight": 274.36400000000003,
"QED": 0.9004689922522197
} | C16H22N2O2 | ['[5*]N1CCCc2ccc(C)cc21', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N1CCCc2ccc(C)cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCCOC(=O)CN1CCNc2cc(C)c(C)cc21 | {
"ESOL (logS)": -5.6643688,
"LogP": 2.4885400000000004,
"Molecular Weight": 262.353,
"QED": 0.8464831676300634
} | C15H22N2O2 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCNc2cc(C)c(C)cc21'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N1CCNc2cc(C)c(C)cc21', ['4', '5']]] |
CC(O)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1 | {
"ESOL (logS)": -10.6254298,
"LogP": 2.5231000000000003,
"Molecular Weight": 385.46399999999994,
"QED": 0.2852512913244523
} | C21H27N3O4 | ['[8*]C([8*])(C)O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCC(=O)NO', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])(C)O', '[14*]c1ccccn1', ['8', '14']], ['[8*]C([8*])(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(N[C@@H](C(=O)Nc1ccccc1)c1ccccc1)c1ccnc2ncccc12 | {
"ESOL (logS)": -7.870970600000003,
"LogP": 3.739600000000003,
"Molecular Weight": 382.4230000000001,
"QED": 0.5507215751317097
} | C23H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccnc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc2ncccc12', ['6', '16']], ['[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | {
"ESOL (logS)": -13.629072800000003,
"LogP": 2.789300000000006,
"Molecular Weight": 896.0989999999998,
"QED": 0.20258484880105898
} | C49H65N7O9 | ['[8*][C@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CC(C)C'] | [['[8*][C@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8... |
CCCc1nc(C)c2c(OCCc3ccccc3)nc3ccc(OC)nc3n12 | {
"ESOL (logS)": -9.5842196,
"LogP": 4.168520000000003,
"Molecular Weight": 376.4600000000001,
"QED": 0.48442157568527633
} | C22H24N4O2 | ['[8*]CCC', '[14*]c1ccc2nc([14*])c3c(C)nc([14*])n3c2n1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2nc([14*])c3c(C)nc([14*])n3c2n1', ['3', '14']], ['[3*]OC', '[14*]c1ccc2nc([14*])c3c(C)nc([14*])n3c2n1', ['3', '14']], ['[8*]CCC', '[14*]c1ccc2nc([14*])c3c(C)nc([14*])n3c2n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -4.950423400000001,
"LogP": 2.877720000000001,
"Molecular Weight": 314.4290000000001,
"QED": 0.8419901625747309
} | C19H26N2O2 | ['[1*]C(=O)CN1C(=O)C(C)(C)c2cc(C)ccc21', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)CN1C(=O)C(C)(C)c2cc(C)ccc21', '[5*]N1CCC(C)CC1', ['1', '5']]] |
CC(=O)OCCc1ccc(O)c2ncccc12 | {
"ESOL (logS)": -4.4527361999999995,
"LogP": 2.046,
"Molecular Weight": 231.251,
"QED": 0.821120094028357
} | C13H13NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc(O)c2ncccc12'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[16*]c1ccc(O)c2ncccc12', ['8', '16']]] |
O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1ccc(F)cc1F | {
"ESOL (logS)": -6.827542800000001,
"LogP": 3.413300000000002,
"Molecular Weight": 345.349,
"QED": 0.8919706239824092
} | C18H17F2N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[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*]c1ccc(F)cc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C([C@@H]1C2CCC(CC2)N1C(=O)CCCC(C1CC1)C1CC1)N1CCCC1 | {
"ESOL (logS)": -9.708315600000004,
"LogP": 3.984900000000003,
"Molecular Weight": 372.5530000000003,
"QED": 0.6779959081179048
} | C23H36N2O2 | ['[1*]C([6*])=O', '[5*]N1C2CCC(CC2)[C@H]1[13*]', '[1*]C(=O)CCCC([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CCCC([8*])[8*]', '[5*]N1C2CCC(CC2)[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C2CCC(CC2)[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)CCCC([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CCCC([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=... | {
"ESOL (logS)": -93.86835519999991,
"LogP": -5.782020000000064,
"Molecular Weight": 3333.0689999999922,
"QED": 0.009591882697693887
} | C159H247N53O27 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[... |
CCCc1ccc(C(=O)C(C)CN2CCOCC2)cc1 | {
"ESOL (logS)": -7.547193399999999,
"LogP": 2.7901000000000016,
"Molecular Weight": 275.3919999999999,
"QED": 0.7477074433636498
} | C17H25NO2 | ['[8*]CCC', '[16*]c1ccc([16*])cc1', '[4*]CC(C)C([6*])=O', '[5*]N1CCOCC1'] | [['[4*]CC(C)C([6*])=O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC(C)C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cl.Cl.N=C(N)c1cccc(-c2cc(-c3cc(C(=N)N)ccn3)on2)c1 | {
"ESOL (logS)": -6.331020400000001,
"LogP": 2.81534,
"Molecular Weight": 379.2510000000001,
"QED": 0.4077829415634624
} | C16H16Cl2N6O | ['Cl', 'Cl', '[16*]c1cccc(C(=N)N)c1', '[14*]c1cc([14*])on1', '[14*]c1cc(C(=N)N)ccn1'] | [['[14*]c1cc([14*])on1', '[14*]c1cc(C(=N)N)ccn1', ['14', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cccc(C(=N)N)c1', ['14', '16']]] |
CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(OC2CCCCC2)cc1)O3 | {
"ESOL (logS)": -18.8079738,
"LogP": 9.279540000000003,
"Molecular Weight": 779.978,
"QED": 0.12905654425002824
} | C49H53N3O6 | ['[4*][C@H]([8*])CC', '[16*]c1ccccc1', '[5*]N1Cc2cc3c(cc2C[C@H]1[13*])OC[C@H]([13*])O3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[16*]c1ccnc(C)c1C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])CC', '[5*]N1Cc2cc3c(cc2C[C@H]1[13*])OC[C@H]([13*])O3', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2cc3c(cc2C[C... |
Cc1nc2n(n1)CCCC2NC(=O)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -5.739769200000001,
"LogP": 2.17772,
"Molecular Weight": 327.3880000000002,
"QED": 0.9305322213264076
} | C17H21N5O2 | ['[5*]NC1CCCn2nc(C)nc21', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]NC1CCCn2nc(C)nc21', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
Cc1sc2nc(CSc3ccc(C(C)C)cc3)[nH]c(=O)c2c1C | {
"ESOL (logS)": -7.766729200000003,
"LogP": 5.017140000000004,
"Molecular Weight": 344.5050000000001,
"QED": 0.6761852336838818
} | C18H20N2OS2 | ['[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1ccc(C(=O)NC(C)C2CCCO2)c(O)c1 | {
"ESOL (logS)": -5.1187188,
"LogP": 1.6981,
"Molecular Weight": 265.30899999999997,
"QED": 0.8691355264611357
} | C14H19NO4 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cc(CC(=O)NC2CC(=O)N(C)C2c2ccc(Cl)cc2)n[nH]1 | {
"ESOL (logS)": -5.8816702,
"LogP": 2.0022199999999994,
"Molecular Weight": 346.81800000000004,
"QED": 0.8884364637675638
} | C17H19ClN4O2 | ['[14*]c1cc(C)[nH]n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[13*]C1C([15*])CC(=O)N1C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1C([15*])CC(=O)N1C', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1cc(C)[nH]n1', ['8', '14']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
OCCN1CCN(CCOc2ccc3ccccc3c2)CC1 | {
"ESOL (logS)": -6.9644474,
"LogP": 1.8284999999999998,
"Molecular Weight": 300.4020000000001,
"QED": 0.8827662294706141
} | C18H24N2O2 | ['[4*]CCO', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
O=C(NC1N=C(c2ccccc2F)c2cc(Cl)cc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -7.469681400000003,
"LogP": 4.456600000000003,
"Molecular Weight": 472.90700000000027,
"QED": 0.46166890356959484
} | C26H18ClFN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*]C1N=C(c2ccccc2F)c2cc(Cl)cc3c2N(CC3)C1=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1N=C(c2ccccc2F)c2cc(Cl)cc3c2N(CC3)C1=O', ['5', '13']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']]] |
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc1 | {
"ESOL (logS)": -7.036379800000002,
"LogP": 3.0635400000000015,
"Molecular Weight": 446.50800000000015,
"QED": 0.5718340771362951
} | C24H20N3O4S- | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@H]1[13*]', '[16*]c1ccc2c(c1)C[C@@H](C)O2', '[14*]c1nnc(C)s1'] | [['[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@H]1[13*]', '[16*]c1ccc2c(c1)C[C@@H](C)O2', ['6', '16']], ['[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@H]1[13*]', '[14*]c1nnc(C)s1', ['10', '14']], ['[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@H]1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CSc1c(F)cc(NCc2cncs2)cc1F | {
"ESOL (logS)": -6.5243780000000005,
"LogP": 3.755300000000001,
"Molecular Weight": 272.345,
"QED": 0.8579040230497267
} | C11H10F2N2S2 | ['[11*]SC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cncs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']], ['[11*]SC', '[16*]c1cc(F)c([16*])c(F)c1', ['11', '16']]] |
CC(C)c1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cs1 | {
"ESOL (logS)": -7.2503382000000025,
"LogP": 3.968600000000004,
"Molecular Weight": 346.47100000000006,
"QED": 0.8362656868560301
} | C19H23FN2OS | ['[8*]C(C)C', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])cs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
c1ccc(C(CCN2CCCN(Cc3cccnc3)CC2)c2ccccc2)cc1 | {
"ESOL (logS)": -10.243686000000004,
"LogP": 4.811500000000005,
"Molecular Weight": 385.5550000000001,
"QED": 0.5816682920906499
} | C26H31N3 | ['[16*]c1ccccc1', '[4*]CCC([8*])[8*]', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[4*]CCC([8*])[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)[Si](OC1=C(C(=O)N(C)c2ccccc2Cl)CCC1)(C(C)C)C(C)C | {
"ESOL (logS)": -11.785686600000005,
"LogP": 6.932900000000006,
"Molecular Weight": 408.0580000000002,
"QED": 0.45810996819771915
} | C22H34ClNO2Si | ['[1*]C(=O)C1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1', '[5*]N([5*])C', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C1=C(O[Si](C(C)C)(C(C)C)C(C)C)CCC1', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1Cl', ['5', '16']]] |
CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC | {
"ESOL (logS)": -19.765580200000006,
"LogP": 5.648800000000006,
"Molecular Weight": 414.6510000000003,
"QED": 0.155668092466412
} | C24H48NO4+ | ['[4*]CCCCCCCCCC', '[3*]O[3*]', '[1*]C(=O)C[C@@H]([4*])C[4*]', '[5*][N+](C)(C)C', '[3*]O[3*]', '[1*]C(=O)CCCCCC'] | [['[1*]C(=O)C[C@@H]([4*])C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[C@@H]([4*])C[4*]', ['3', '4']], ['[1*]C(=O)C[C@@H]([4*])C[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
CC(=O)N1CCN(c2cnnc(N3CCCC3)c2)CC1 | {
"ESOL (logS)": -3.1667462,
"LogP": 0.7452999999999999,
"Molecular Weight": 275.35600000000005,
"QED": 0.7968279717887249
} | C14H21N5O | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1cc([16*])cnn1', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1cc([16*])cnn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([16*])cnn1', ['5', '16']]] |
CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -7.235071400000002,
"LogP": 3.1423000000000005,
"Molecular Weight": 470.55200000000025,
"QED": 0.5897113982835662
} | C27H27FN6O | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']], ['[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
Cc1nc(NCCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1 | {
"ESOL (logS)": -12.9516162,
"LogP": 3.853720000000002,
"Molecular Weight": 548.673,
"QED": 0.2059735428884338
} | C27H32N8O3S | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', ... |
CC(C(=O)NCc1ccnc(OCC2CC2)c1)c1ccsc1 | {
"ESOL (logS)": -8.763475200000002,
"LogP": 3.3518000000000026,
"Molecular Weight": 316.42599999999993,
"QED": 0.852008033476595
} | C17H20N2O2S | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '... |
CC(=O)Nc1ccc(NCc2cn3c(C)cc(C)nc3n2)c(Cl)c1 | {
"ESOL (logS)": -6.718796800000001,
"LogP": 3.5700400000000014,
"Molecular Weight": 343.818,
"QED": 0.7593123622103738
} | C17H18ClN5O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2c(C)cc(C)nc2n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cn2c(C)cc(C)nc2n1', ['8', '14']]] |
Brc1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)cn1 | {
"ESOL (logS)": -8.791659600000006,
"LogP": 5.111800000000005,
"Molecular Weight": 521.4880000000003,
"QED": 0.348118447499341
} | C25H25BrN6S | ['[16*]c1ccc(Br)nc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Br)nc1', ['8', '16']], ['[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', '[16*]c1ccncc1', ['14', '16']]] |
CCOC(=O)c1c(CCc2cccc(Cl)c2)[nH]c2ccc(O)cc12 | {
"ESOL (logS)": -8.169566000000003,
"LogP": 4.488800000000003,
"Molecular Weight": 343.8100000000001,
"QED": 0.6708567023008106
} | C19H18ClNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc(O)cc2c1[16*]', '[8*]CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc(O)cc2c1[16*]', ['6', '16']], ['[8*]CC[8*]', '[14*]c1[nH]c2ccc(O)cc2c1[16*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1ccc(SCc2cn3c(C)csc3n2)cc1 | {
"ESOL (logS)": -6.209479000000002,
"LogP": 4.304940000000003,
"Molecular Weight": 274.41400000000004,
"QED": 0.6622795150654284
} | C14H14N2S2 | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cn2c(C)csc2n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2c(C)csc2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
CCNC(=O)C1CCCN1C(=O)Nc1ccccc1C | {
"ESOL (logS)": -4.843457,
"LogP": 2.12742,
"Molecular Weight": 275.35200000000003,
"QED": 0.8873751779164419
} | C15H21N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1cccc2cnn(CCC(=O)NCc3nc4ccccc4n3C)c12 | {
"ESOL (logS)": -7.148906000000002,
"LogP": 2.937920000000001,
"Molecular Weight": 347.4220000000001,
"QED": 0.603595838743316
} | C20H21N5O | ['[9*]n1ncc2cccc(C)c21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cccc(C)c21', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
CC(=O)c1cccc(NC(=O)C(C)NC(=O)c2ccccc2F)c1 | {
"ESOL (logS)": -7.0004656,
"LogP": 2.7853000000000003,
"Molecular Weight": 328.343,
"QED": 0.828851441891789
} | C18H17FN2O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
N=C(N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(=O)O | {
"ESOL (logS)": -12.285212699999999,
"LogP": 2.38437,
"Molecular Weight": 428.5580000000001,
"QED": 0.2005758205597667
} | C22H28N4O3S | ['[5*]NC(=N)N', '[4*]CCC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*... |
CCOc1ccccc1CC(C#N)C(=O)NC(C)C | {
"ESOL (logS)": -7.0741628,
"LogP": 2.29218,
"Molecular Weight": 260.337,
"QED": 0.8532455761649359
} | C15H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C#N)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(C(=O)NCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl | {
"ESOL (logS)": -11.632025800000001,
"LogP": 3.381200000000002,
"Molecular Weight": 449.9790000000001,
"QED": 0.4834062944445666
} | C23H32ClN3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[C@H]1CCCc2[nH]c(=O)ccc21', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[C@H]1CCCc2[nH]c(=O)ccc21', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6',... |
N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@@]1(c2ccccc2)CCCC[C@H]1CN3 | {
"ESOL (logS)": -8.300027200000004,
"LogP": 6.953080000000005,
"Molecular Weight": 472.51400000000024,
"QED": 0.34336591386950804
} | C28H23F3N4 | ['[15*][C@]12CCCC[C@H]1CNc1c3c([16*])cc([16*])c(C#N)c3nn12', '[16*]c1ccccc1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[8*]C(F)(F)F', '[15*][C@]12CCCC[C@H]1CNc1c3c([16*])cc([16*])c(C#N)c3nn12', ['8', '16']], ['[15*][C@]12CCCC[C@H]1CNc1c3c([16*])cc([16*])c(C#N)c3nn12', '[16*]c1ccccc1', ['15', '16']], ['[15*][C@]12CCCC[C@H]1CNc1c3c([16*])cc([16*])c(C#N)c3nn12', '[16*]c1ccccc1', ['16', '16']]] |
CCn1cnnc1CN1CC[C@]2(CCCN(CCOC)C2=O)C1 | {
"ESOL (logS)": -6.354941999999999,
"LogP": 0.7588999999999999,
"Molecular Weight": 321.42500000000007,
"QED": 0.773890548854965
} | C16H27N5O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N1CC[C@]2(CCCN([10*])C2=O)C1', '[4*]CC[8*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC[C@]2(CCCN([10*])C2=O)C1', ['4', '5']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]CC[8*]', '[5*]N1CC[C@]2(CCCN([10*])C2=O)C1', ['8', '10']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
CN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1 | {
"ESOL (logS)": -6.5155698000000015,
"LogP": 3.212900000000002,
"Molecular Weight": 315.394,
"QED": 0.8122237535360423
} | C17H17NO3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc2c(c1)OCCO2', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc2c(c1)OCCO2', ['11', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O | {
"ESOL (logS)": -27.08389859999998,
"LogP": -4.712000000000019,
"Molecular Weight": 1036.2029999999993,
"QED": 0.01725035566856409
} | C45H77N15O13 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](... | [['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN... |
CCc1ccccc1NC1=CC(=O)CC(C)(C)C1 | {
"ESOL (logS)": -5.849127000000001,
"LogP": 3.933900000000002,
"Molecular Weight": 243.34999999999994,
"QED": 0.8710084575683943
} | C16H21NO | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]NC1=CC(=O)CC(C)(C)C1'] | [['[5*]NC1=CC(=O)CC(C)(C)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O | {
"ESOL (logS)": -3.790067000000001,
"LogP": -2.172999999999998,
"Molecular Weight": 248.23499999999999,
"QED": 0.3919612600335855
} | C9H16N2O6 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(=O)O'] | [['[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['4', '5']]] |
Cc1occc1CNC(=O)CCNC(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -6.8149468,
"LogP": 2.3622199999999998,
"Molecular Weight": 341.41100000000006,
"QED": 0.8766188629989524
} | C19H23N3O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
Cc1ccc(Cn2c(=S)oc3ccc(C)cc32)cc1 | {
"ESOL (logS)": -5.7083137000000015,
"LogP": 4.628930000000003,
"Molecular Weight": 269.369,
"QED": 0.6313263504901184
} | C16H15NOS | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1c(=S)oc2ccc(C)cc21'] | [['[8*]C[8*]', '[9*]n1c(=S)oc2ccc(C)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Oc1ccc(Br)cc1C1=CSC2=NCCN12 | {
"ESOL (logS)": -3.901542400000002,
"LogP": 2.871500000000002,
"Molecular Weight": 297.1770000000001,
"QED": 0.8655549959332316
} | C11H9BrN2OS | ['Oc1ccc(Br)cc1C1=CSC2=NCCN12'] | [] |
Cc1nccn1S(=O)(=O)c1ccc(Cl)c2ccccc12 | {
"ESOL (logS)": -4.996124400000001,
"LogP": 3.235120000000002,
"Molecular Weight": 306.774,
"QED": 0.7301217191834555
} | C14H11ClN2O2S | ['Cc1nccn1S(=O)(=O)c1ccc(Cl)c2ccccc12'] | [] |
COc1ccc(NC(=O)c2ccncc2Cl)cc1CO | {
"ESOL (logS)": -5.786442400000001,
"LogP": 2.4882000000000013,
"Molecular Weight": 292.7220000000001,
"QED": 0.9080123317049228
} | C14H13ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1Cl', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1Cl', ['6', '16']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C1c2ccccc2C2(O)Oc3cc(O)ccc3C12O | {
"ESOL (logS)": -1.6261819999999996,
"LogP": 1.0137999999999998,
"Molecular Weight": 270.23999999999995,
"QED": 0.6648522739182274
} | C15H10O5 | ['O=C1c2ccccc2C2(O)Oc3cc(O)ccc3C12O'] | [] |
COc1ccc(Nc2nccc(N3CCC(NC(=O)Nc4cccc(OC)c4)C3)n2)cc1 | {
"ESOL (logS)": -9.345714000000001,
"LogP": 3.637800000000002,
"Molecular Weight": 434.50000000000017,
"QED": 0.521940331832355
} | C23H26N6O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]... |
Nc1cc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -8.1359372,
"LogP": 3.091400000000001,
"Molecular Weight": 424.89600000000013,
"QED": 0.4541163707403795
} | C20H21ClN8O | ['[14*]c1cc(N)n2nc([14*])nc2n1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1ccnc(Cl)c1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(N)n2nc([14*])nc2n1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccnc(Cl)c1', ['8', '16']], ['[14*]c1cc(N)n2nc([14*])nc2n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccccc1C(=O)COc1ccccc1N | {
"ESOL (logS)": -6.4048248,
"LogP": 2.5391,
"Molecular Weight": 257.289,
"QED": 0.6601507684122957
} | C15H15NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1 | {
"ESOL (logS)": -4.526378600000001,
"LogP": 3.199600000000001,
"Molecular Weight": 245.263,
"QED": 0.5562654079376399
} | C11H7N3O2S | ['[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[14*]c1cccs1'] | [['[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccc(-c2csc(C(O)c3ccc(F)cc3)n2)cc1C | {
"ESOL (logS)": -6.667137600000002,
"LogP": 4.647740000000003,
"Molecular Weight": 313.39700000000005,
"QED": 0.7633992849545803
} | C18H16FNOS | ['[16*]c1ccc(C)c(C)c1', '[14*]c1csc([14*])n1', '[8*]C([8*])O', '[16*]c1ccc(F)cc1'] | [['[8*]C([8*])O', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
Cc1ccc(CSc2nnc3[nH]c(=O)ccn23)cc1 | {
"ESOL (logS)": -4.6240062,
"LogP": 2.0183199999999997,
"Molecular Weight": 272.333,
"QED": 0.7408807031474537
} | C13H12N4OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc2[nH]c(=O)ccn12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2[nH]c(=O)ccn12', ['11', '14']]] |
CC(C)(C)C(=O)/C=C1\NC(=O)CS1 | {
"ESOL (logS)": -2.374285,
"LogP": 1.306,
"Molecular Weight": 199.27499999999998,
"QED": 0.6475202502343728
} | C9H13NO2S | ['CC(C)(C)C(=O)/C=C1\\NC(=O)CS1'] | [] |
CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -8.675792200000007,
"LogP": 7.429400000000008,
"Molecular Weight": 484.72100000000034,
"QED": 0.3155921608539532
} | C31H48O4 | ['[8*]C(C)C', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['6', '15']], ['[8*]C(C)C', '[15*][C@@H]1CC[C@]2([15*])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['8', '15']]] |
Cc1ccc(C(C)(C)C)cc1C(O)CCN1CCOCC1 | {
"ESOL (logS)": -6.263275600000002,
"LogP": 3.0482200000000015,
"Molecular Weight": 291.43500000000006,
"QED": 0.9252499644916097
} | C18H29NO2 | ['[16*]c1ccc(C)c([16*])c1', '[8*]C(C)(C)C', '[4*]CCC([8*])O', '[5*]N1CCOCC1'] | [['[4*]CCC([8*])O', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C(C)(C)C', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[4*]CCC([8*])O', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
Cc1ccccc1C(C)NC(=O)NCc1ccc(C(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.432570400000002,
"LogP": 3.257220000000002,
"Molecular Weight": 339.4390000000001,
"QED": 0.8782196995857461
} | C20H25N3O2 | ['[16*]c1ccccc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1C', ['8', '16']],... |
CNC(=O)c1ccc(-c2ccc3c(O)cccc3c2)cc1 | {
"ESOL (logS)": -5.0257626,
"LogP": 3.572000000000002,
"Molecular Weight": 277.323,
"QED": 0.751974587242283
} | C18H15NO2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(O)cccc2c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(O)cccc2c1', ['16', '16']]] |
CCCc1cc(C2=NC(C(=O)NO)CO2)ccc1OC | {
"ESOL (logS)": -5.621564599999999,
"LogP": 1.2984999999999998,
"Molecular Weight": 278.308,
"QED": 0.628165365653375
} | C14H18N2O4 | ['[8*]CCC', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', '[6*]C(=O)NO', '[3*]OC'] | [['[3*]OC', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', ['3', '16']], ['[6*]C(=O)NO', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', ['6', '13']], ['[8*]CCC', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', ['8', '16']]] |
O=C(N[C@H](Cc1c[nH]c2ccccc12)C1=NNC(CCc2ccccc2)N1Cc1ccco1)C1CCNCC1 | {
"ESOL (logS)": -12.457275800000005,
"LogP": 4.165600000000003,
"Molecular Weight": 524.6690000000003,
"QED": 0.24976879261016063
} | C31H36N6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C[8*])C1=NNC([13*])N1[5*]', '[16*]c1c[nH]c2ccccc12', '[8*]CC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])C1=NNC([13*])N1[5*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[4*][C@H](C[8*])C1=NNC([13*])N1[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCNCC1', ['6', '15']], ['[8*]CC[8*]', '[4*][C@H](C[8*])C1=NNC([13*])N1[5*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccco... |
Nc1cc2c(nn1)CCN(C(=O)C1Cc3cc(Cl)ccc3O1)C2 | {
"ESOL (logS)": -3.243183,
"LogP": 1.6006,
"Molecular Weight": 330.7750000000001,
"QED": 0.8585896646276082
} | C16H15ClN4O2 | ['[5*]N1CCc2nnc(N)cc2C1', '[1*]C([6*])=O', '[13*]C1Cc2cc(Cl)ccc2O1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nnc(N)cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2cc(Cl)ccc2O1', ['6', '13']]] |
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