smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)NCC(=O)NCC(C)(O)c1ccccc1Cl | {
"ESOL (logS)": -5.413280600000001,
"LogP": 0.7998000000000012,
"Molecular Weight": 284.743,
"QED": 0.7482900949078904
} | C13H17ClN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccccc1Cl'] | [['[1*]C(C)=O', '[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']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)O', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(=O)N1CCN(C(=O)c2ccc(N3CC(C)OC(C)C3)nc2)CC1 | {
"ESOL (logS)": -3.767557200000001,
"LogP": 0.9995,
"Molecular Weight": 346.43100000000015,
"QED": 0.7992513887080513
} | C18H26N4O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CC(C)OC(C)C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cc1cc(NC(=O)Cc2c[nH]c3ccccc23)ccc1N1CCCC1=O | {
"ESOL (logS)": -7.074113200000003,
"LogP": 3.784320000000002,
"Molecular Weight": 347.41800000000023,
"QED": 0.7541218181794637
} | C21H21N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c(C)c1', ['10', '16']]] |
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(C4CC4)nc3C(F)(F)F)c2)c2cncnc21 | {
"ESOL (logS)": -10.263230200000002,
"LogP": 4.369600000000003,
"Molecular Weight": 497.48100000000017,
"QED": 0.38014944709604886
} | C24H22F3N7O2 | ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', '[6*]C([6*])=O', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', '[15*]C1CC1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])c([14*])n1', ['8',... |
Clc1cccc(CNCc2cscn2)c1Cl | {
"ESOL (logS)": -6.585776600000001,
"LogP": 3.739700000000002,
"Molecular Weight": 273.188,
"QED": 0.9174545815451387
} | C11H10Cl2N2S | ['[16*]c1cccc(Cl)c1Cl', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1Cl', ['8', '16']]] |
CC(C)Cn1nnnc1SCCC(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -8.620224400000001,
"LogP": 3.1034000000000006,
"Molecular Weight": 339.852,
"QED": 0.7845598810106614
} | C14H18ClN5OS | ['[8*]CC(C)C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[8*]CC(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(F)cc2)C1 | {
"ESOL (logS)": -6.455994600000002,
"LogP": 3.5798000000000023,
"Molecular Weight": 377.2130000000001,
"QED": 0.889195092795335
} | C17H14BrFN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
CCSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1 | {
"ESOL (logS)": -7.522296200000003,
"LogP": 3.7174000000000023,
"Molecular Weight": 328.4410000000002,
"QED": 0.7253685512085382
} | C17H20N4OS | ['[4*]CC', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
COc1cc(Cl)c(NC(=O)Cc2c(C)nn(C)c2C)cc1OC | {
"ESOL (logS)": -7.058309600000001,
"LogP": 2.888740000000001,
"Molecular Weight": 337.8070000000001,
"QED": 0.9107140853022442
} | C16H20ClN3O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NC1CC1 | {
"ESOL (logS)": -10.042629600000001,
"LogP": 4.252700000000003,
"Molecular Weight": 420.5530000000003,
"QED": 0.7284104790731089
} | C26H32N2O3 | ['[1*]C(=O)[C@H]([4*])CC', '[3*]O[3*]', '[5*]N1CCc2ccc([16*])cc2[C@@H]1c1ccccc1', '[1*]C(=O)C(C)C', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCc2ccc([16*])cc2[C@@H]1c1ccccc1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2ccc([16*])cc2[C@@H]1c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CSCC[C@@H]1NC(=S)N(CCSc2ccc(Cl)cc2)C1=O | {
"ESOL (logS)": -8.9883484,
"LogP": 3.270500000000001,
"Molecular Weight": 360.95700000000005,
"QED": 0.5956336629895197
} | C14H17ClN2OS3 | ['[11*]SC', '[4*]CC[8*]', '[10*]N1C(=O)[C@H]([13*])NC1=S', '[4*]CC[8*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[10*]N1C(=O)[C@H]([13*])NC1=S', ['8', '10']], ['[4*]CC[8*]', '[10*]N1C(=O)[C@H]([13*])NC1=S', ['8', '13']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ncccn3)cc2o1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.857645400000003,
"LogP": 4.426900000000002,
"Molecular Weight": 567.5320000000003,
"QED": 0.2369271604489048
} | C26H24F3N9O3 | ['[16*]c1cnc(N)c([16*])c1', '[9*]n1cc([16*])cn1', '[15*]C1CCNCC1', '[14*]c1nc2ccc([16*])cc2o1', '[5*]N[5*]', '[14*]c1ncccn1', 'O=C(O)C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2o1', ['5', '16']], ['[9*]n1cc([16*])cn1', '[15*]C1CCNCC1', ['9', '15']], ['[14*]c1nc2ccc([16*])cc2o1', '[16*]c1cnc(N)c([16*])c1', ['14', '16']], ['[16*]c1cnc(N)c([16*])c1', '[9*]n1cc([16*])cn1', ['16', '16']]] |
C=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@@H](O)[C@H](O)C[C@@H](O)CC=C | {
"ESOL (logS)": -14.531193400000001,
"LogP": 3.049800000000002,
"Molecular Weight": 354.48700000000014,
"QED": 0.1820642432527099
} | C20H34O5 | ['[4*][C@@H](CCC=C)CCCCC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C[C@@H](O)[C@H](O)C[C@@H](O)CC=C'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H](CCC=C)CCCCC', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=C[C@@H](O)[C@H](O)C[C@@H](O)CC=C', ['7', '7']]] |
Cc1ccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)n(C)n2)cc1 | {
"ESOL (logS)": -7.296189800000001,
"LogP": 3.162020000000002,
"Molecular Weight": 348.40600000000006,
"QED": 0.7435177448822656
} | C20H20N4O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCNc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F | {
"ESOL (logS)": -5.0911372,
"LogP": 0.6501999999999999,
"Molecular Weight": 269.276,
"QED": 0.7675330231771196
} | C12H16FN3O3 | ['[4*]CCC', '[5*]N[5*]', '[9*]n1cc(F)c([14*])nc1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', '[8*]CO'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc(F)c([14*])nc1=O', ['5', '14']], ['[8*]CO', '[13*][C@@H]1C=C[C@H]([13*])O1', ['8', '13']], ['[9*]n1cc(F)c([14*])nc1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', ['9', '13']]] |
CCN(CCNC(=O)c1ccc2[nH]nnc2c1)c1ccccc1C | {
"ESOL (logS)": -7.4783306000000005,
"LogP": 2.5226200000000008,
"Molecular Weight": 323.4000000000001,
"QED": 0.7308790424684534
} | C18H21N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', ['6', '16']]] |
N#Cc1ccc2c(c1)SC(=S)N1CCN=C21 | {
"ESOL (logS)": -2.3640387999999994,
"LogP": 2.0110799999999998,
"Molecular Weight": 245.33199999999997,
"QED": 0.6554769805647875
} | C11H7N3S2 | ['N#Cc1ccc2c(c1)SC(=S)N1CCN=C21'] | [] |
COc1cccc(N2CCN(C(=O)c3cccc(C)c3C)CC2)c1 | {
"ESOL (logS)": -5.936326000000001,
"LogP": 3.274440000000002,
"Molecular Weight": 324.4240000000001,
"QED": 0.8685194237710568
} | C20H24N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1C', ['6', '16']]] |
CSc1cccc([N-]/C(=N\S(=O)(=O)c2ccccc2)NN)c1 | {
"ESOL (logS)": -6.135487800000001,
"LogP": 2.6219,
"Molecular Weight": 335.434,
"QED": 0.29412706089007856
} | C14H15N4O2S2- | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*][N-]/C(=N\\S(=O)(=O)c1ccccc1)NN'] | [['[5*][N-]/C(=N\\S(=O)(=O)c1ccccc1)NN', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(C)cc2)C12C(=O)N(C)c1ccccc12 | {
"ESOL (logS)": -6.616929200000001,
"LogP": 2.9012200000000012,
"Molecular Weight": 363.41300000000007,
"QED": 0.6189216341516031
} | C22H21NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])C12C(=O)N(C)c1ccccc12', '[6*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])C12C(=O)N(C)c1ccccc12', ['6', '15']], ['[6*]C([6*])=O', '[15*][C@H]1[C@H]([15*])C12C(=O)N(C)c1ccccc12', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 | {
"ESOL (logS)": -13.863430800000001,
"LogP": 2.70228,
"Molecular Weight": 616.6120000000003,
"QED": 0.16130176166916715
} | C28H37N6O8P | ['[4*]CC(CC)CC', '[3*]O[3*]', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@]([13*])(C#N)[C@](C)(O)[C@@H]1O', '[14*]c1ccc2c(N)ncnn12', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(CC)CC', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1O[C@]([13*])(C#N)[C@](C)(O)[C@@H]1O', ['8', '13... |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -11.319554600000004,
"LogP": 3.890900000000002,
"Molecular Weight": 456.49800000000016,
"QED": 0.29320265355518554
} | C27H24N2O5 | ['[8*]CC', '[14*]c1c([16*])c([16*])c2c([16*])cccn12', '[6*]C(=O)C(N)=O', '[3*]O[3*]', '[4*]CC(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[14*]c1c([16*])c([16*])c2c([16*])cccn12', ['3', '16']], ['[6*]C(=O)C(N)=O', '[14*]c1c([16*])c([16*])c2c([16*])cccn12', ['6', '16']], ['[8*]C[8*]', '[14*]c1c([16*])c([16*])c2c([16*])cccn12', ['8', '14']], ['[8*]CC', '[14*]c1c([16*])c([16*])c2c([16*])cccn12', ['8'... |
CN(Cc1c[nH]c2c(=O)[nH]cnc12)[C@H](CO)[C@H](O)CO | {
"ESOL (logS)": -4.294433,
"LogP": -1.6028999999999993,
"Molecular Weight": 282.3,
"QED": 0.43420399769022466
} | C12H18N4O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c[nH]c2c(=O)[nH]cnc12', '[4*][C@H](CO)[C@H](O)CO'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H](CO)[C@H](O)CO', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c[nH]c2c(=O)[nH]cnc12', ['8', '16']]] |
O=C(NCc1cccc2c1OCO2)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -5.736084,
"LogP": 3.346700000000002,
"Molecular Weight": 327.365,
"QED": 0.7736607142476436
} | C16H13N3O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2c1OCO2', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc2c1OCO2', ['8', '16']]] |
FC(F)(F)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 | {
"ESOL (logS)": -6.481277200000002,
"LogP": 4.153400000000002,
"Molecular Weight": 344.29600000000005,
"QED": 0.5600832794496878
} | C17H11F3N4O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc21', '[14*]c1ccco1', ['14', '14']]] |
C/C=C1/CN2COC[C@]3(C(=O)OC)[C@@H]2Cc2c([nH]c4ccccc24)[C@H](c2c(OC)ccc4c5c([nH]c24)[C@]2(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]2N(CC5)C4)C[C@H]13 | {
"ESOL (logS)": -11.340826400000001,
"LogP": 6.217000000000007,
"Molecular Weight": 732.9219999999997,
"QED": 0.18419723025671292
} | C44H52N4O6 | ['[7*]=CC', '[7*]=C1CN2COC[C@@]3([15*])[C@@H]1C[C@@H](c1c([16*])ccc4c5c([nH]c14)[C@]1([15*])C[C@@H]4C[C@H]([15*])[C@@H]1N(CC5)C4)c1[nH]c4ccccc4c1C[C@H]23', '[1*]C([6*])=O', '[3*]OC', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[7*]=C1CN2COC[C@@]3([15*])[C@@H]1C[C@@H](c1c([16*])ccc4c5c([nH]c14)[C@]1([15*])C[C@@H]4C[C@H]([15*])[C@@H]1N(CC5)C4)c1[nH]c4ccccc4c1C[C@H]23', ['3', '16']], ['[1*]C([6*])=O', '[7*]=C1CN2COC[C@@]3([15*])[C@@H]1C[C@@H](c1c([16*... |
O=C(Nc1ccncc1F)N1CCOC(c2nccs2)C1 | {
"ESOL (logS)": -4.2737336,
"LogP": 2.2826000000000004,
"Molecular Weight": 308.338,
"QED": 0.9240189117524988
} | C13H13FN4O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1F', '[5*]N1CCOC([13*])C1', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1F', ['5', '16']], ['[5*]N1CCOC([13*])C1', '[14*]c1nccs1', ['13', '14']]] |
Cc1ccc(-c2nnc(NC(=O)c3cc4c(c5c3OC(C)(C)C=C5)OC(C)C(C)C4=O)s2)cc1 | {
"ESOL (logS)": -7.976857600000004,
"LogP": 5.549720000000005,
"Molecular Weight": 475.5700000000002,
"QED": 0.5341441668684903
} | C26H25N3O4S | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c(c3c1OC(C)(C)C=C3)OC(C)C(C)C2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2c(c3c1OC(C)(C)C=C3)OC(C)C(C)C2=O', ['6', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(CC1CCN(C(=O)C2CCCCC2)CC1)NCC1CCCO1 | {
"ESOL (logS)": -6.9312292000000015,
"LogP": 2.4906000000000006,
"Molecular Weight": 336.4760000000001,
"QED": 0.8390077506476649
} | C19H32N2O3 | ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1ccc(C(=O)NC2(c3noc(C)n3)CCCCC2)cc1OC | {
"ESOL (logS)": -7.0997844000000025,
"LogP": 2.9846200000000014,
"Molecular Weight": 345.39900000000017,
"QED": 0.8963498386538541
} | C18H23N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[14*]c1noc(C)n1', '[3*]OC'] | [['[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']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCCC1', ['14'... |
COCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -6.2487705999999985,
"LogP": 1.0543799999999999,
"Molecular Weight": 274.27599999999995,
"QED": 0.4586992259915603
} | C14H14N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -9.993872800000005,
"LogP": 4.931700000000005,
"Molecular Weight": 484.3390000000003,
"QED": 0.3661985171659448
} | C24H19Cl2N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC(=O)N1N=C(c2ccccc2)CC1[13*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)N1N=C(c2ccccc2)CC1[13*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cnc(Cl)c(Cl)c1', ['6', '16']], ['[4*]CC(=O)N1N=C(c2ccccc2)CC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1cc(/C=C/C(=O)O[C@H]2CC[C@H](N(C)CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC | {
"ESOL (logS)": -16.958857600000005,
"LogP": 4.784700000000004,
"Molecular Weight": 601.6930000000003,
"QED": 0.15968898878997612
} | C32H43NO10 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ... |
CC(=O)OC1CCN(C(=O)c2ccccc2)C2CCCCC12 | {
"ESOL (logS)": -4.895083200000002,
"LogP": 3.0230000000000015,
"Molecular Weight": 301.38600000000014,
"QED": 0.7888659996461611
} | C18H23NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[5*]N1CCC([15*])C2CCCCC21', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C2CCCCC21', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])C2CCCCC21', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC1(C)OC2OC(C(O)CO)C(OC(=O)C(C)(C)C)C2O1 | {
"ESOL (logS)": -3.4624587999999994,
"LogP": 0.1738999999999995,
"Molecular Weight": 304.33900000000006,
"QED": 0.7178862547140304
} | C14H24O7 | ['[13*]C1OC2OC(C)(C)OC2C1[15*]', '[8*]C(O)CO', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1OC2OC(C)(C)OC2C1[15*]', ['3', '15']], ['[8*]C(O)CO', '[13*]C1OC2OC(C)(C)OC2C1[15*]', ['8', '13']]] |
NC(=O)c1cc(NCC(=O)NCc2ccco2)ccc1Cl | {
"ESOL (logS)": -6.834895399999999,
"LogP": 1.7601999999999998,
"Molecular Weight": 307.73699999999997,
"QED": 0.757172528878942
} | C14H14ClN3O3 | ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)c1cc(C)nc(Nc2ccc(OC)cc2OC)n1 | {
"ESOL (logS)": -6.3619962,
"LogP": 2.33242,
"Molecular Weight": 303.3180000000001,
"QED": 0.8486698246549559
} | C15H17N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '... |
COc1ccc2[nH]c(NCc3ccccc3)nc2c1 | {
"ESOL (logS)": -6.046159000000001,
"LogP": 3.183600000000001,
"Molecular Weight": 253.305,
"QED": 0.7504298628446849
} | C15H15N3O | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(NCc2ccc(Cl)cc2)n2ncnc2n1 | {
"ESOL (logS)": -5.060986,
"LogP": 2.69822,
"Molecular Weight": 273.72700000000003,
"QED": 0.7971257419956489
} | C13H12ClN5 | ['[14*]c1cc(C)nc2ncnn12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCC1CN(Cc2ccccc2C(=O)OC)CC(C)O1 | {
"ESOL (logS)": -5.8133318,
"LogP": 2.4725,
"Molecular Weight": 277.364,
"QED": 0.7925695805004196
} | C16H23NO3 | ['[8*]CC', '[5*]N1CC([13*])OC(C)C1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC([13*])OC(C)C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[5*]N1CC([13*])OC(C)C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1 | {
"ESOL (logS)": -12.513478400000006,
"LogP": 5.384900000000005,
"Molecular Weight": 518.5470000000003,
"QED": 0.13151094372264868
} | C27H22N2O7S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=[7*])c1ccc([16*])cc1', '[7*]=Cc1ccc([N+](=O)[O-])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O'] | [['[1*]C(=O)C(=[7*])c1ccc([16*])cc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C(=[7*])c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C(=[7*])c1ccc([16*])cc1', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']], ['[8*]C[8*]', '[13*]C... |
COc1ccc(C#CC2CCCC2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 | {
"ESOL (logS)": -8.775002600000002,
"LogP": 4.329800000000003,
"Molecular Weight": 489.5530000000001,
"QED": 0.41872331769942084
} | C26H23N3O5S | ['[3*]OC', '[16*]c1ccc(C#CC2CCCC2)cc1[16*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1ccon1'] | [['[3*]OC', '[16*]c1ccc(C#CC2CCCC2)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc(C#CC2CCCC2)cc1[16*]', ['9', '16']]] |
O=C(Cn1nnc2ccccc2c1=O)NCCc1cccc(F)c1 | {
"ESOL (logS)": -5.9796372,
"LogP": 1.2894999999999996,
"Molecular Weight": 326.331,
"QED": 0.766352324932984
} | C17H15FN4O2 | ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCC(C)(C)N/C(=N\C#N)Nc1ccc[n+]([O-])c1 | {
"ESOL (logS)": -4.111995799999999,
"LogP": 1.3471799999999998,
"Molecular Weight": 247.30200000000002,
"QED": 0.27732697624421593
} | C12H17N5O | ['[4*]C(C)(C)CC', '[5*]NC(=NC#N)N[5*]', '[16*]c1ccc[n+]([O-])c1'] | [['[4*]C(C)(C)CC', '[5*]NC(=NC#N)N[5*]', ['4', '5']], ['[5*]NC(=NC#N)N[5*]', '[16*]c1ccc[n+]([O-])c1', ['5', '16']]] |
O=C(CCSc1ccccc1)N1CCC(CO)CC1 | {
"ESOL (logS)": -6.520122000000001,
"LogP": 2.3997,
"Molecular Weight": 279.40500000000003,
"QED": 0.841463210307277
} | C15H21NO2S | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CN1CCC(CN(C)Cn2c(=O)oc3cc(Cl)ccc32)C1 | {
"ESOL (logS)": -5.7067484,
"LogP": 2.0888999999999993,
"Molecular Weight": 309.7970000000001,
"QED": 0.8670573302667682
} | C15H20ClN3O2 | ['[15*]C1CCN(C)C1', '[4*]C[8*]', '[5*]N(C)C[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21'] | [['[4*]C[8*]', '[5*]N(C)C[8*]', ['4', '5']], ['[5*]N(C)C[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCN(C)C1', ['8', '15']]] |
CCc1ccccc1NC(=O)c1cn(C)c(=O)c2ccccc12 | {
"ESOL (logS)": -5.807979000000001,
"LogP": 3.353200000000002,
"Molecular Weight": 306.365,
"QED": 0.806477075880679
} | C19H18N2O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn(C)c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)c(=O)c2ccccc12', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1 | {
"ESOL (logS)": -15.546826000000008,
"LogP": 6.756300000000007,
"Molecular Weight": 629.7350000000004,
"QED": 0.263504709680237
} | C33H48N3O7P | ['[3*]OP(=O)(O[3*])C([4*])C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])C(C)CC', '[16*]c1ccccc1', ['3', '16']], ['[3*]O... |
O=S1(=O)N=CN(Cc2ccccc2F)c2ccccc21 | {
"ESOL (logS)": -4.536604800000001,
"LogP": 2.562900000000001,
"Molecular Weight": 290.319,
"QED": 0.853801454985874
} | C14H11FN2O2S | ['[5*]N1C=NS(=O)(=O)c2ccccc21', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N1C=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(Cl)cc1N1CCN(CC(O)COC(C)C)CC1.Cl | {
"ESOL (logS)": -8.078855400000002,
"LogP": 2.978120000000002,
"Molecular Weight": 363.3290000000001,
"QED": 0.8431188631430557
} | C17H28Cl2N2O2 | ['[16*]c1cc(Cl)ccc1C', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C(C)C', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
CSc1ccc(CNC(=O)C2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)cc1 | {
"ESOL (logS)": -9.088334000000003,
"LogP": 4.903300000000004,
"Molecular Weight": 460.5250000000001,
"QED": 0.548955851795771
} | C23H23F3N4OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2nc1[14*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(F)(F)F', '[14*]c1nc2ccccc2nc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[... |
O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCOc1cccnc1 | {
"ESOL (logS)": -9.2644388,
"LogP": 1.3573999999999997,
"Molecular Weight": 382.4640000000002,
"QED": 0.640041332738194
} | C21H26N4O3 | ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8'... |
Oc1nc2nonc2nc1Nc1cccc(S(F)(F)(F)(F)F)c1 | {
"ESOL (logS)": -6.263759599999999,
"LogP": 4.1194,
"Molecular Weight": 355.248,
"QED": 0.6821929594515749
} | C10H6F5N5O2S | ['[14*]c1nc2nonc2nc1O', '[5*]N[5*]', '[16*]c1cccc(S(F)(F)(F)(F)F)c1'] | [['[5*]N[5*]', '[14*]c1nc2nonc2nc1O', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(S(F)(F)(F)(F)F)c1', ['5', '16']]] |
CC1CCCC1(C#N)NC(=O)c1ccc(-n2cnnc2)cc1 | {
"ESOL (logS)": -4.8052176,
"LogP": 2.07948,
"Molecular Weight": 295.346,
"QED": 0.9392750651064667
} | C16H17N5O | ['[15*]C1(C#N)CCCC1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCC1C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)Oc1ccc(CNC(=O)Nc2ccccn2)cn1 | {
"ESOL (logS)": -6.548142000000001,
"LogP": 2.5855000000000006,
"Molecular Weight": 286.33500000000004,
"QED": 0.8854210960604473
} | C15H18N4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[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*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
C#CCNC(=O)CCCCOc1cc(C)ccc1C | {
"ESOL (logS)": -8.069186,
"LogP": 2.601940000000001,
"Molecular Weight": 259.349,
"QED": 0.6035595424191393
} | C16H21NO2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[3*]O[3*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']]] |
CN1CCC2(CN(c3ncccn3)CC2c2ccccc2)C1=O | {
"ESOL (logS)": -4.183194,
"LogP": 1.9288999999999998,
"Molecular Weight": 308.3850000000001,
"QED": 0.8504371709962831
} | C18H20N4O | ['[5*]N1CC([15*])C2(CCN(C)C2=O)C1', '[14*]c1ncccn1', '[16*]c1ccccc1'] | [['[5*]N1CC([15*])C2(CCN(C)C2=O)C1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CC([15*])C2(CCN(C)C2=O)C1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(c1nc2c(s1)CCN(Cc1ccsc1)CC2)N1CCCC1 | {
"ESOL (logS)": -5.800637800000002,
"LogP": 3.041400000000001,
"Molecular Weight": 347.50900000000024,
"QED": 0.8561906798446584
} | C17H21N3OS2 | ['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])sc2CC1', '[4*]C[8*]', '[16*]c1ccsc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCc2nc([14*])sc2CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])sc2CC1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(N)=O | {
"ESOL (logS)": -10.9291856,
"LogP": 1.6667999999999996,
"Molecular Weight": 391.4680000000001,
"QED": 0.4944486602044338
} | C20H29N3O5 | ['[4*]C(CCC)C(=O)C(N)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[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(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(CCC)C(=O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['... |
C[NH+](C)[C@H](CNC(=O)c1cc(F)ccc1Br)C1CC1 | {
"ESOL (logS)": -6.1712632,
"LogP": 1.2411,
"Molecular Weight": 330.2210000000001,
"QED": 0.8369273084416433
} | C14H19BrFN2O+ | ['[5*][NH+](C)C', '[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', ['6', '16']], ['[4*]C[C@@H]([4*])[8*]', '[15*]C1CC1', ['8', '15']]] |
Clc1ccc(Cn2cccn2)cn1 | {
"ESOL (logS)": -3.5698233999999998,
"LogP": 1.9797999999999991,
"Molecular Weight": 193.63700000000003,
"QED": 0.6832929781581862
} | C9H8ClN3 | ['[16*]c1ccc(Cl)nc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
COc1ccccc1OCCN(C)C(=O)c1cc(F)ccc1C | {
"ESOL (logS)": -8.124675600000002,
"LogP": 3.293720000000002,
"Molecular Weight": 317.36,
"QED": 0.8204298748417495
} | C18H20FNO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1C', ['6', '16']]] |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1scc2c1CCC2 | {
"ESOL (logS)": -6.018885200000002,
"LogP": 3.4006000000000016,
"Molecular Weight": 356.85600000000017,
"QED": 0.8845227832804302
} | C14H13ClN2O3S2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1scc2c1CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1scc2c1CCC2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CCc1nnc(NC(=O)N(C)CCc2ccc(F)cc2)s1 | {
"ESOL (logS)": -6.977948400000001,
"LogP": 2.9460000000000015,
"Molecular Weight": 308.38199999999995,
"QED": 0.9236289386408196
} | C14H17FN4OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)c(OC)c1 | {
"ESOL (logS)": -9.973114000000004,
"LogP": 3.147100000000002,
"Molecular Weight": 455.55500000000046,
"QED": 0.5903930091464953
} | C25H33N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N1CCCCC1', '[3*]OC'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N1... |
CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1 | {
"ESOL (logS)": -22.322543400000008,
"LogP": 8.05610000000001,
"Molecular Weight": 473.7420000000005,
"QED": 0.18828239164729593
} | C30H51NO3 | ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)CCCCCCCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', ['8', '16']]] |
CNc1ccc(C(F)(F)F)cc1C(=O)NCc1ccco1 | {
"ESOL (logS)": -6.379399800000001,
"LogP": 3.270100000000001,
"Molecular Weight": 298.264,
"QED": 0.9105600381423972
} | C14H13F3N2O2 | ['[5*]NC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Nc1c(-c2ccc3c(c2)OCO3)nnn1-c1ccc(O)cc1 | {
"ESOL (logS)": -3.7919771999999994,
"LogP": 1.9507999999999996,
"Molecular Weight": 296.28599999999994,
"QED": 0.7501524389828609
} | C15H12N4O3 | ['[9*]n1nnc([14*])c1N', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccc(O)cc1'] | [['[9*]n1nnc([14*])c1N', '[16*]c1ccc(O)cc1', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
N#CCC[NH+]1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.2673516,
"LogP": 1.58198,
"Molecular Weight": 279.79100000000005,
"QED": 0.8791964933097449
} | C15H20ClN2O+ | ['[4*]CCC#N', '[5*][NH+]1CCC([15*])CC1', '[8*]C([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[4*]CCC#N', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[8*]C([8*])O', '[5*][NH+]1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C=CCN[C@@H]1CCc2cccc(O)c2[C@@H]1CC=C | {
"ESOL (logS)": -6.764419,
"LogP": 3.1423000000000014,
"Molecular Weight": 243.34999999999997,
"QED": 0.7786561885677686
} | C16H21NO | ['[4*]CC=C', '[5*]N[5*]', '[15*][C@@H]1CCc2cccc(O)c2[C@@H]1CC=C'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCc2cccc(O)c2[C@@H]1CC=C', ['5', '15']]] |
CCCCC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2nnn[nH]2)c1 | {
"ESOL (logS)": -10.068199200000002,
"LogP": 4.743300000000004,
"Molecular Weight": 385.47100000000006,
"QED": 0.49837711143929747
} | C23H23N5O | ['[1*]C(=O)CCCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[16*]c1cccc([16*])c1', '[14*]c1nnn[nH]1'] | [['[1*]C(=O)CCCC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[14*]c1nnn[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 | {
"ESOL (logS)": -10.585610000000003,
"LogP": 2.3007,
"Molecular Weight": 520.9950000000002,
"QED": 0.37008379178917716
} | C23H25ClN4O6S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[5*]N[5*]... |
Cc1cccc(NC(=O)C(C)NC(=O)c2ccoc2)n1 | {
"ESOL (logS)": -5.194623,
"LogP": 1.74002,
"Molecular Weight": 273.29200000000003,
"QED": 0.8882773918427462
} | C14H15N3O3 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[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*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CCc1cc(C(N)=O)c(NC(=O)c2cccc([N+](=O)[O-])c2)s1 | {
"ESOL (logS)": -6.676957400000001,
"LogP": 2.5699000000000005,
"Molecular Weight": 319.34200000000004,
"QED": 0.6504813066038322
} | C14H13N3O4S | ['[8*]CC', '[14*]c1cc([16*])c([14*])s1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[8*]CC', '[14*]c1cc([16*])c([14*])s1', ['8', '14']]] |
C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)CCC(=O)N2CCN(C(=O)CCC(=O)OCC(=C)[C@@H]3CC[C@@](C)(C=C)[C@H](C(=C)C)C3)CC2)C[C@H]1C(=C)C | {
"ESOL (logS)": -20.473043200000003,
"LogP": 7.78580000000001,
"Molecular Weight": 690.9659999999999,
"QED": 0.12134312213736136
} | C42H62N2O6 | ['[4*]CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@H](C(=C)C)C1', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4*]CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@H](C(=C)C)C1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@H](C(=C)C)C1', ['3', '4']], ['[3*]O[3*]', '[4*]... |
COCc1noc(Cn2cccc(C(F)(F)F)c2=O)n1 | {
"ESOL (logS)": -5.1073446,
"LogP": 1.4448,
"Molecular Weight": 289.213,
"QED": 0.851545902778874
} | C11H10F3N3O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1cccc([16*])c1=O', '[8*]C(F)(F)F'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1cccc([16*])c1=O', ['8', '16']]] |
Cn1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1=O | {
"ESOL (logS)": -4.584463,
"LogP": 1.5484999999999998,
"Molecular Weight": 324.3400000000001,
"QED": 0.6818030086198879
} | C17H16N4O3 | ['[16*]c1cccn(C)c1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[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*]c1cccn(C)c1=O', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12', ['8', '16']]] |
COc1ccc2c(c1)/C(=N/NC(=O)c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)C(=O)N2 | {
"ESOL (logS)": -9.455131600000001,
"LogP": 5.097600000000003,
"Molecular Weight": 531.8780000000002,
"QED": 0.3423260087566018
} | C24H17ClF3N5O4 | ['[3*]OC', '[6*]C(=O)N/N=C1\\C(=O)Nc2ccc([16*])cc21', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[6*]C(=O)N/N=C1\\C(=O)Nc2ccc([16*])cc21', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(=O)N/N=C1\\C(=O)Nc2ccc([16*])cc21', '[16*]c1ccc... |
O=C(Cc1ccsc1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1 | {
"ESOL (logS)": -5.4261894,
"LogP": 1.3812000000000002,
"Molecular Weight": 336.4570000000001,
"QED": 0.8330826221063018
} | C17H24N2O3S | ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
NC1CCCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C1 | {
"ESOL (logS)": -6.350733200000002,
"LogP": 3.304000000000002,
"Molecular Weight": 441.4860000000002,
"QED": 0.6508106883999658
} | C22H25F2N7O | ['[5*]N1CCCC(N)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', '[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([1*])=O', '[5*]N1CCCC(N)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', ['5', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1ccc2ncc([14*])n2n1', ['5', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F', ['13', '16']]] |
CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccccc1OC)CCCC3 | {
"ESOL (logS)": -7.197410400000004,
"LogP": 3.945700000000003,
"Molecular Weight": 393.48700000000025,
"QED": 0.7652618763664968
} | C23H27N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccccc1[16*])CCCC3', '[3*]OC'] | [['[1*]C(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccccc1[16*])CCCC3', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccccc1[16*])CCCC3', ['3', '16']]] |
C[C@H](CS[C@@H](CCc1cccc(CO)c1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O | {
"ESOL (logS)": -15.720632000000007,
"LogP": 7.678700000000008,
"Molecular Weight": 532.1050000000002,
"QED": 0.20754493963285817
} | C31H30ClNO3S | ['[4*]C[C@@H](C)C(=O)O', '[11*]S[11*]', '[4*][C@H]([8*])CC[8*]', '[16*]c1cccc([16*])c1', '[8*]CO', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2ccc(Cl)cc2n1'] | [['[4*]C[C@@H](C)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*][C@H]([8*])CC[8*]', '[11*]S[11*]', ['4', '11']], ['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2ccc(Cl)cc2n1', ['7', '7']], ['[4*][C@H]([8*])CC[8*]', '[7*]=Cc1cccc([16*])c1', ['8', '16']], ['[4*][C@H]([8*])CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CO', '[1... |
O=C(c1cc2ccccc2s1)N1CCCC1c1nnc2ccccn12 | {
"ESOL (logS)": -5.620691200000001,
"LogP": 3.921300000000003,
"Molecular Weight": 348.431,
"QED": 0.5515704229161553
} | C19H16N4OS | ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', '[5*]N1CCCC1[13*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nnc2ccccn12', ['13', '14']]] |
O=C(NCc1ccc(F)cc1)c1ncccc1O | {
"ESOL (logS)": -4.4261631999999995,
"LogP": 1.8562999999999996,
"Molecular Weight": 246.241,
"QED": 0.8684313776979435
} | C13H11FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[14*]c1ncccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1O', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1cc(C)ccc1OCC(=O)Oc1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -7.9089800000000015,
"LogP": 3.190620000000002,
"Molecular Weight": 314.33700000000005,
"QED": 0.4653651931046729
} | C18H18O5 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOc1cccc(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)c1 | {
"ESOL (logS)": -7.909684200000001,
"LogP": 2.968300000000001,
"Molecular Weight": 326.396,
"QED": 0.8876760034877518
} | C19H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([1... |
CC(C)C[C@H](Nc1ccnc2cc(Cl)ccc12)C(=O)N1CCN(C)CC1 | {
"ESOL (logS)": -7.732423200000002,
"LogP": 3.488800000000002,
"Molecular Weight": 374.9160000000002,
"QED": 0.8698495897353389
} | C20H27ClN4O | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(C)c2C)c1 | {
"ESOL (logS)": -7.897205000000003,
"LogP": 4.037740000000003,
"Molecular Weight": 324.4240000000001,
"QED": 0.9022107921142931
} | C20H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(... |
COc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1OC | {
"ESOL (logS)": -7.4188126000000025,
"LogP": 3.5763000000000016,
"Molecular Weight": 347.3780000000001,
"QED": 0.594765934980865
} | C19H17N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1', ['9', '16']]] |
CC1CCCC(NC(=O)Nc2ccc(CC(=O)NC(C)C)cc2)C1 | {
"ESOL (logS)": -7.441009000000002,
"LogP": 3.4539000000000017,
"Molecular Weight": 331.4600000000001,
"QED": 0.7731628452421132
} | C19H29N3O2 | ['[15*]C1CCCC(C)C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8... |
CCC(C)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -6.5162258,
"LogP": 2.3578,
"Molecular Weight": 272.38899999999995,
"QED": 0.7716805892693813
} | C14H28N2O3 | ['[1*]C(=O)C(C)CC', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)CC', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']]] |
c1ccc2c(N3CCC(Oc4nccnc4C4CCOCC4)CC3)nccc2c1 | {
"ESOL (logS)": -7.323977400000003,
"LogP": 3.9666000000000032,
"Molecular Weight": 390.4870000000002,
"QED": 0.6718659930781674
} | C23H26N4O2 | ['[14*]c1nccc2ccccc12', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1nccnc1[14*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N1CCC([15*])CC1', '[14*]c1nccc2ccccc12', ['5', '14']], ['[14*]c1nccnc1[14*]', '[15*]C1CCOCC1', ['14', '15']]] |
CNc1cncc(-c2ccc(NS(C)(=O)=O)cc2)n1 | {
"ESOL (logS)": -5.044473399999999,
"LogP": 1.5568,
"Molecular Weight": 278.337,
"QED": 0.8862673650866135
} | C12H14N4O2S | ['[5*]NC', '[14*]c1cncc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]NC', '[14*]c1cncc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cncc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(CCCNC(=O)c1ccco1)Nc1cc(-c2ccco2)ccc1F | {
"ESOL (logS)": -9.244650600000002,
"LogP": 3.8274000000000026,
"Molecular Weight": 356.35300000000007,
"QED": 0.6303029793136228
} | C19H17FN2O4 | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[14*]c1ccco1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1ccco1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
Cc1ccc(-n2ncc3c(=O)[nH]c(C4CC4)nc32)cc1 | {
"ESOL (logS)": -4.0866954,
"LogP": 2.29462,
"Molecular Weight": 266.304,
"QED": 0.7736946254747386
} | C15H14N4O | ['[16*]c1ccc(C)cc1', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CC1'] | [['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CC1', ['14', '15']]] |
O=C(Nc1ccccc1Cl)N1CCC(CO)CC1 | {
"ESOL (logS)": -4.3452188,
"LogP": 2.576200000000001,
"Molecular Weight": 268.74399999999997,
"QED": 0.8661884867444478
} | C13H17ClN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COC(C)(C)c1noc(CCNS(=O)(=O)c2ccccc2F)n1 | {
"ESOL (logS)": -7.702012,
"LogP": 1.6112000000000002,
"Molecular Weight": 343.38,
"QED": 0.8206860091138755
} | C14H18FN3O4S | ['[3*]OC', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[3*]OC', '[4*]C([8*])(C)C', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=S(=O)(N/N=C/c1ccc(OC2CSC2)cc1)c1ccccc1 | {
"ESOL (logS)": -7.6150998,
"LogP": 2.4932000000000007,
"Molecular Weight": 348.449,
"QED": 0.6432543219195286
} | C16H16N2O3S2 | ['[16*]c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1', '[3*]O[3*]', '[15*]C1CSC1'] | [['[3*]O[3*]', '[15*]C1CSC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1', ['3', '16']]] |
O=C(Cn1cccn1)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -3.3661314,
"LogP": 0.021899999999999586,
"Molecular Weight": 272.31200000000007,
"QED": 0.7878688146235212
} | C13H16N6O | ['[1*]C(=O)C[8*]', '[9*]n1cccn1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1cc(CN(C)C(=O)Cc2cccc3cccnc23)no1 | {
"ESOL (logS)": -6.088482,
"LogP": 2.7323200000000005,
"Molecular Weight": 295.34200000000004,
"QED": 0.7422990882582537
} | C17H17N3O2 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
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