smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CSc1ccc2c(c1)N(CCCN1CCN(C(=O)CCC(=O)NCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC1)c1ccccc1S2 | {
"ESOL (logS)": -16.427579800000004,
"LogP": 3.975100000000003,
"Molecular Weight": 738.9140000000001,
"QED": 0.11324213889249252
} | C34H38N6O7S3 | ['[11*]SC', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', ['3', '14']], ['[4*]CCC[4*]', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])C... |
COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccccc1F | {
"ESOL (logS)": -7.780056,
"LogP": 2.743380000000001,
"Molecular Weight": 328.34299999999996,
"QED": 0.8178459130799628
} | C18H17FN2O3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCN(C)CC3)c2n1 | {
"ESOL (logS)": -8.630834600000004,
"LogP": 3.683600000000002,
"Molecular Weight": 444.5430000000003,
"QED": 0.46523855528615243
} | C24H28N8O | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnn(C)c1', '[5*]N[5*]', '[14*]c1ncc2ccnc([14*])c2n1', '[5*]N[5*]', '[15*]C1CCN(C)CC1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2ccnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2ccnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1... |
NC(=O)C1CCCN1C(=O)COc1ccc(Br)cc1 | {
"ESOL (logS)": -5.3861496,
"LogP": 1.3042000000000002,
"Molecular Weight": 327.178,
"QED": 0.9060489154097311
} | C13H15BrN2O3 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1nc(CCNc2nccc(-c3cccnc3)n2)cc(=O)[nH]1 | {
"ESOL (logS)": -5.9222386,
"LogP": 1.5849199999999999,
"Molecular Weight": 308.3450000000001,
"QED": 0.7426813310343939
} | C16H16N6O | ['[14*]c1cc(=O)[nH]c(C)n1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1cccnc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1cc(=O)[nH]c(C)n1', ['8', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Cn1cc(CO)c2c1C(=O)C=C(N1CC1)C2=O | {
"ESOL (logS)": -2.424298799999999,
"LogP": 0.09589999999999987,
"Molecular Weight": 232.23899999999995,
"QED": 0.734312839573977
} | C12H12N2O3 | ['[16*]c1cn(C)c2c1C(=O)C(N1CC1)=CC2=O', '[8*]CO'] | [['[8*]CO', '[16*]c1cn(C)c2c1C(=O)C(N1CC1)=CC2=O', ['8', '16']]] |
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | {
"ESOL (logS)": -10.274093000000002,
"LogP": 3.8637200000000034,
"Molecular Weight": 550.6370000000002,
"QED": 0.367932069102907
} | C28H30N4O6S | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)nnn2C', '[8*]C([8*])CC(=O)O', '[16*]c1ccc(C)c([16*])c1', '[4*]C[8*]', '[5*]N1C[C@@H](C)Oc2ccccc2S1(=O)=O'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)nnn2C', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)Oc2ccccc2S1(=O)=O', ['4', '5']], ['[8*]C([8*])CC(=O)O', '[16*]c1cc([16*])c2c(c1)nnn2C', ['8', '16']], ['[8*]C([8*])CC(=O)O', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -6.7797100000000015,
"LogP": 3.925240000000003,
"Molecular Weight": 264.324,
"QED": 0.6191575152196944
} | C18H16O2 | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C=[7*]', '[6*]C(=O)C=[7*]', '[16*]c1ccc(C)cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCCC(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2 | {
"ESOL (logS)": -4.9438634,
"LogP": 2.3298000000000005,
"Molecular Weight": 260.337,
"QED": 0.9064320800707076
} | C15H20N2O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', '[1*]C(C)=O'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', ['5', '16']]] |
Cc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1 | {
"ESOL (logS)": -6.2059938,
"LogP": 2.9709200000000004,
"Molecular Weight": 311.341,
"QED": 0.801238900676206
} | C17H17N3O3 | ['[9*]n1nc2ccc(C)cc2n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)(C)C(=O)O'] | [['[3*]O[3*]', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1nc2ccc(C)cc2n1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)N(CCC#N)c1ccc(N)cc1C(F)(F)F | {
"ESOL (logS)": -6.370103600000002,
"LogP": 3.416080000000002,
"Molecular Weight": 271.286,
"QED": 0.853613469355111
} | C13H16F3N3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCC#N', '[16*]c1ccc(N)cc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(N)cc1[16*]', ['8', '16']]] |
CC(C)(C)n1ncc2c(=O)n(Cc3cc(F)ccc3Cl)cnc21 | {
"ESOL (logS)": -5.0745924,
"LogP": 3.1888000000000014,
"Molecular Weight": 334.78200000000004,
"QED": 0.7229077306974828
} | C16H16ClFN4O | ['[8*]C(C)(C)C', '[9*]n1cnc2c(cnn2[9*])c1=O', '[8*]C[8*]', '[16*]c1cc(F)ccc1Cl'] | [['[8*]C(C)(C)C', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1Cl', ['8', '16']]] |
C=CCNC(=O)c1c(O)nc2cc(C)ccn2c1=O | {
"ESOL (logS)": -3.5987645999999995,
"LogP": 0.62432,
"Molecular Weight": 259.265,
"QED": 0.7915683080850597
} | C13H13N3O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)nc2cc(C)ccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)nc2cc(C)ccn2c1=O', ['6', '16']]] |
CC12CCCC=C1c1c(nc[nH]c1=O)O2 | {
"ESOL (logS)": -1.7798487999999997,
"LogP": 1.4882999999999997,
"Molecular Weight": 204.22899999999998,
"QED": 0.6961410687014924
} | C11H12N2O2 | ['CC12CCCC=C1c1c(nc[nH]c1=O)O2'] | [] |
N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -9.350869800000002,
"LogP": 3.0936000000000012,
"Molecular Weight": 469.33900000000017,
"QED": 0.2854159365187932
} | C22H21BrN4O3 | ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccc(Br)cc12', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccc(Br)cc12', ['8', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COCCNC(=O)N1CCCCC1c1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -6.842753600000001,
"LogP": 2.619600000000001,
"Molecular Weight": 330.388,
"QED": 0.8524712180846996
} | C17H22N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
C[NH+](C)[C@H]1CC[C@H](NC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)C1 | {
"ESOL (logS)": -6.271517600000001,
"LogP": 1.4106000000000007,
"Molecular Weight": 350.4580000000002,
"QED": 0.7521262002702804
} | C19H29FN3O2+ | ['[5*][NH+](C)C', '[15*][C@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[13*][C@@H]1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*][NH+](C)C', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C([8*])[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[4*]C(... |
O=C(CN1CCCS1(=O)=O)N(Cc1ccco1)CC(F)(F)F | {
"ESOL (logS)": -6.1457826,
"LogP": 1.2060000000000002,
"Molecular Weight": 340.32300000000004,
"QED": 0.8076828932125305
} | C12H15F3N2O4S | ['[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)cc1 | {
"ESOL (logS)": -15.444949200000007,
"LogP": 8.009600000000008,
"Molecular Weight": 562.7260000000002,
"QED": 0.11140785647553358
} | C33H36F2N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])c([16*])c2ccc(F)cc21', '[8*]CC', '[5*]N1CCC([15*])CC1', '[4*]CCC[4*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])c([16*])c2ccc(F)cc21', ['8', '14']], ['[9*]n1c([14*])c([16*... |
Cc1cc(C)n2cc(COC(=O)c3ccc(Cl)cc3N)nc2n1 | {
"ESOL (logS)": -5.500211200000001,
"LogP": 2.93874,
"Molecular Weight": 330.7750000000001,
"QED": 0.5894348260852323
} | C16H15ClN4O2 | ['[14*]c1cn2c(C)cc(C)nc2n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1N', ['6', '16']], ['[4*]C[8*]', '[14*]c1cn2c(C)cc(C)nc2n1', ['8', '14']]] |
O=C1c2ccccc2C(Cc2ccccc2)C(=O)N1O | {
"ESOL (logS)": -4.2153958,
"LogP": 2.384499999999999,
"Molecular Weight": 267.284,
"QED": 0.6710616204138219
} | C16H13NO3 | ['[8*]CC1C(=O)N(O)C(=O)c2ccccc21', '[16*]c1ccccc1'] | [['[8*]CC1C(=O)N(O)C(=O)c2ccccc21', '[16*]c1ccccc1', ['8', '16']]] |
COCCNC(=O)C1C(=O)C(=O)N(CCOC)C1=O | {
"ESOL (logS)": -4.954178400000002,
"LogP": -2.050499999999997,
"Molecular Weight": 272.25699999999995,
"QED": 0.24758613853291203
} | C11H16N2O6 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)C(=O)C([15*])C1=O', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)C(=O)C([15*])C1=O', ['6', '15']], ['[4*]CC[8*]', '[10*]N1C(=O)C(=O)C([15*])C1=O', ['8', '10']]] |
Cc1cc(Cl)ccc1OCCN1CCCC1=O | {
"ESOL (logS)": -5.910380399999999,
"LogP": 2.6496200000000005,
"Molecular Weight": 253.72899999999993,
"QED": 0.8257166463115325
} | C13H16ClNO2 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CCCC1=O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
CC1=C(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2OC1(C)C | {
"ESOL (logS)": -6.6766156000000025,
"LogP": 4.190000000000003,
"Molecular Weight": 361.43800000000016,
"QED": 0.8917718225989079
} | C19H20FNO3S | ['[16*]c1ccc2c(c1)OC(C)(C)C(C)=C2c1ccc(F)cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC(C)(C)C(C)=C2c1ccc(F)cc1', ['5', '16']]] |
CC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1 | {
"ESOL (logS)": -7.4109242,
"LogP": 2.645900000000001,
"Molecular Weight": 289.356,
"QED": 0.8317561319406858
} | C15H15NO3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(N2CCCC2)n1 | {
"ESOL (logS)": -6.013216400000003,
"LogP": 3.0010200000000014,
"Molecular Weight": 385.89900000000034,
"QED": 0.8125008254846005
} | C20H24ClN5O | ['[14*]c1cc(C)nc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1nnc(N2CCCC2)c2c1nnn2Cc1ccc(F)cc1 | {
"ESOL (logS)": -5.060494,
"LogP": 2.3173200000000005,
"Molecular Weight": 312.35200000000003,
"QED": 0.7425976469103119
} | C16H17FN6 | ['[9*]n1nnc2c(C)nnc([14*])c21', '[5*]N1CCCC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCCC1', '[9*]n1nnc2c(C)nnc([14*])c21', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnc2c(C)nnc([14*])c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc2c(c1)=[NH+][C@@H](SCC(=O)Nc1ncc(C)s1)[NH+]=2 | {
"ESOL (logS)": -2.9572938000000017,
"LogP": -2.1705599999999974,
"Molecular Weight": 320.44300000000004,
"QED": 0.6004785571224845
} | C14H16N4OS2+2 | ['[13*][C@H]1[NH+]=c2ccc(C)cc2=[NH+]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[11*]S[11*]', '[13*][C@H]1[NH+]=c2ccc(C)cc2=[NH+]1', ['11', '13']]] |
O=C(NC1CC1)C1CCN(C2CCN(C(=O)c3ccc4cccc(F)c4n3)CC2)CC1 | {
"ESOL (logS)": -6.972557000000002,
"LogP": 2.969100000000001,
"Molecular Weight": 424.5200000000002,
"QED": 0.819680799487594
} | C24H29FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc2cccc(F)c2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc2cccc(F)c2n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C#CC1(O)CCCC2C3CCC4CC(OC(C)=O)CCC4(C)C3C(=O)CC21C | {
"ESOL (logS)": -5.099844400000004,
"LogP": 3.894200000000003,
"Molecular Weight": 386.5320000000002,
"QED": 0.5484152967085985
} | C24H34O4 | ['[15*]C1CCC2(C)C(CCC3C2C(=O)CC2(C)C3CCCC2(O)C#C)C1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC2(C)C(CCC3C2C(=O)CC2(C)C3CCCC2(O)C#C)C1', ['3', '15']]] |
COc1ccc2c(c1)[C@H]([NH3+])[C@@H](N(C)Cc1[nH+]ccn1C)C2 | {
"ESOL (logS)": -4.4421740000000005,
"LogP": 0.18750000000000067,
"Molecular Weight": 288.39500000000004,
"QED": 0.8727830452430417
} | C16H24N4O+2 | ['[3*]OC', '[15*][C@H]1Cc2ccc([16*])cc2[C@@H]1[NH3+]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1[nH+]ccn1C'] | [['[3*]OC', '[15*][C@H]1Cc2ccc([16*])cc2[C@@H]1[NH3+]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1Cc2ccc([16*])cc2[C@@H]1[NH3+]', ['5', '15']], ['[4*]C[8*]', '[14*]c1[nH+]ccn1C', ['8', '14']]] |
O=C1CN(C(=O)CN2CCOCC2C2CC2)CCN1 | {
"ESOL (logS)": -2.7924678000000007,
"LogP": -0.944399999999997,
"Molecular Weight": 267.3289999999999,
"QED": 0.7164480066319332
} | C13H21N3O3 | ['[5*]N1CCNC(=O)C1', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
NC(=O)C1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1 | {
"ESOL (logS)": -5.3187984,
"LogP": 1.5105999999999997,
"Molecular Weight": 295.34200000000004,
"QED": 0.9285664886576912
} | C17H17N3O2 | ['[6*]C(N)=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[6*]C(N)=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)C5CCCC5)cc34)cc2)CC1 | {
"ESOL (logS)": -11.955556000000005,
"LogP": 6.676900000000006,
"Molecular Weight": 514.6950000000003,
"QED": 0.2887105840581032
} | C30H34N4O2S | ['[15*]C1CCN(C)CC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c2ccc([16*])cc12', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccsc1', '[15*]C1CCCC1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[1*]C(=O)C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccsc1', ['8', '16']]... |
CC(C)C(=O)NC1CCN(c2nc(Cc3ccc(F)cc3)no2)CC1 | {
"ESOL (logS)": -6.892232200000001,
"LogP": 2.5405000000000006,
"Molecular Weight": 346.4060000000001,
"QED": 0.9007630779549749
} | C18H23FN4O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
NNc1ncnc2c1C1CCCN1C(=O)N2c1ccccc1 | {
"ESOL (logS)": -4.0628747999999995,
"LogP": 2.1708,
"Molecular Weight": 296.33399999999995,
"QED": 0.6548185892103432
} | C15H16N6O | ['NNc1ncnc2c1C1CCCN1C(=O)N2c1ccccc1'] | [] |
COc1ccc(NC(C)=O)c(NC(=O)c2ccnc(N(C)C)c2)c1 | {
"ESOL (logS)": -6.605053400000001,
"LogP": 2.3669000000000002,
"Molecular Weight": 328.37200000000007,
"QED": 0.880186485014259
} | C17H20N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(... |
CCS(=O)(=O)c1ccc2c(c1)nc(CC1CC1)n2CC1CC1 | {
"ESOL (logS)": -8.001552400000001,
"LogP": 3.192400000000002,
"Molecular Weight": 318.44200000000006,
"QED": 0.8216751804423172
} | C17H22N2O2S | ['[9*]n1c([14*])nc2cc(S(=O)(=O)CC)ccc21', '[8*]C[8*]', '[15*]C1CC1', '[8*]C[8*]', '[15*]C1CC1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cc(S(=O)(=O)CC)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc(S(=O)(=O)CC)ccc21', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(=O)Nc1ccc(F)c(C(=O)N(C)Cc2ccc(C)s2)c1 | {
"ESOL (logS)": -6.680930400000001,
"LogP": 3.4262200000000025,
"Molecular Weight": 320.389,
"QED": 0.9381106533605517
} | C16H17FN2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=C(c1cccc(Cl)c1)N1CCN(c2nnc(C3CC3)s2)CC1 | {
"ESOL (logS)": -5.802644800000001,
"LogP": 3.0313000000000017,
"Molecular Weight": 348.85900000000015,
"QED": 0.8550955271517524
} | C16H17ClN4OS | ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
CN(C)CCNc1oc(COc2ccc(Cl)cc2)nc1C#N | {
"ESOL (logS)": -8.280709400000001,
"LogP": 2.752180000000001,
"Molecular Weight": 320.78000000000003,
"QED": 0.8452133995064894
} | C15H17ClN4O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc(C#N)c([14*])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*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(C#N)c([14*])o1', ['8', '14']]] |
O=S(=O)(c1ccccc1)c1nc(Nc2cccc(O)c2)sc1Cl | {
"ESOL (logS)": -7.115931200000001,
"LogP": 4.078500000000002,
"Molecular Weight": 366.851,
"QED": 0.7269067530509972
} | C15H11ClN2O3S2 | ['[14*]c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[5*]N[5*]', '[14*]c1nc(S(=O)(=O)c2ccccc2)c(Cl)s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']]] |
Clc1ccccc1CSc1nnc(-c2ccc3c(c2)CCO3)o1 | {
"ESOL (logS)": -7.516738600000002,
"LogP": 4.617200000000002,
"Molecular Weight": 344.82300000000015,
"QED": 0.6463157405499853
} | C17H13ClN2O2S | ['[16*]c1ccccc1Cl', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)CCO2'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)CCO2', ['14', '16']]] |
NC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -4.9148498,
"LogP": 2.0995999999999997,
"Molecular Weight": 300.339,
"QED": 0.7753565083634459
} | C15H12N2O3S | ['[6*]C(N)=O', '[14*]c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1'] | [['[6*]C(N)=O', '[14*]c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1', ['6', '14']]] |
O=C1OC[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/CC[C@H]1Cc1ccc(F)cc1 | {
"ESOL (logS)": -13.666770200000006,
"LogP": 5.022600000000005,
"Molecular Weight": 600.7310000000004,
"QED": 0.25173859679396476
} | C36H41FN2O5 | ['[13*][C@@H]1COC(=O)[C@H]([15*])CC/C=C/C[C@H]([15*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[13*][C@@H]1COC(=O)[C@H]([15*])CC/C=C/C[C@H]([15*])C(=O)N1', ['8', '13']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1COC(=O)[C@H]([15*])CC/C=C/C[C@H]([15*])C(=O)N1', ['8', '... |
Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCCOCC3)nc12 | {
"ESOL (logS)": -12.402194399999999,
"LogP": 4.549620000000003,
"Molecular Weight": 638.6989999999996,
"QED": 0.23815377679729005
} | C31H37F3N10O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N(C)C', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1nc(N)c2ncnc([14*])c2n1', '[5*]N1CCCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)c2ncnc([14*])c2n1', ['5', '14']], ['[5*]N1CCCOCC1', '[14*]c1nc(N)c2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*... |
O=c1[nH]c(=O)n(C2[Se][C@H](CO)[C@@H](O)[C@@H]2F)cc1Cl | {
"ESOL (logS)": -2.220626,
"LogP": -1.1138,
"Molecular Weight": 343.6,
"QED": 0.5932824826921589
} | C9H10ClFN2O4Se | ['O=c1[nH]c(=O)n(C2[Se][C@H](CO)[C@@H](O)[C@@H]2F)cc1Cl'] | [] |
CCC(C)Oc1cc(CNc2nccnc2C#N)ccn1 | {
"ESOL (logS)": -7.1702654,
"LogP": 2.532680000000001,
"Molecular Weight": 283.335,
"QED": 0.8766445040305697
} | C15H17N5O | ['[4*]C(C)CC', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nccnc1C#N'] | [['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccnc1C#N', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CN[C@@H]1CN(c2nc3ccccc3n([C@@H]3C[C@@H]4CCC[C@H](C3)N4[C@H]3C[C@H]4CCCC[C@H](C4)C3)c2=O)[C@@H]1C(=O)O | {
"ESOL (logS)": -8.885043400000004,
"LogP": 4.1746000000000025,
"Molecular Weight": 533.7170000000006,
"QED": 0.596080156472195
} | C31H43N5O3 | ['[5*]NC', '[5*]N1C[C@@H]([15*])[C@H]1[13*]', '[9*]n1c(=O)c([14*])nc2ccccc21', '[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', '[15*][C@H]1C[C@H]2CCCC[C@@H](C1)C2', '[6*]C(=O)O'] | [['[5*]N1C[C@@H]([15*])[C@H]1[13*]', '[9*]n1c(=O)c([14*])nc2ccccc21', ['5', '14']], ['[5*]NC', '[5*]N1C[C@@H]([15*])[C@H]1[13*]', ['5', '15']], ['[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', '[15*][C@H]1C[C@H]2CCCC[C@@H](C1)C2', ['5', '15']], ['[6*]C(=O)O', '[5*]N1C[C@@H]([15*])[C@H]1[13*]', ['6', '13']], ['[9*]n1c(=O)c([1... |
Cc1cnc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cn1 | {
"ESOL (logS)": -5.2860928000000005,
"LogP": 2.7312200000000013,
"Molecular Weight": 285.39099999999996,
"QED": 0.9287358715916793
} | C17H23N3O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CCc1ccccc1N1C(=O)/C(=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)C(=O)NC1=S | {
"ESOL (logS)": -9.3419618,
"LogP": 3.884240000000001,
"Molecular Weight": 517.5630000000002,
"QED": 0.25706774916242675
} | C27H23N3O6S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1cc([16*])cc([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[7*]=Cc1cc(C)n([9*])c1C', ['7', '7']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1cc([16*])cc([16*])c1', ['9', '16']], ['[7... |
CCCn1nccc1NC(=O)c1c[nH]c2ccccc2c1=O | {
"ESOL (logS)": -5.744993,
"LogP": 2.3869,
"Molecular Weight": 296.33000000000004,
"QED": 0.7754568951321356
} | C16H16N4O2 | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']]] |
Cc1ccn2cc(-c3ccc(NC(=O)c4ccoc4)cc3)nc2c1 | {
"ESOL (logS)": -6.315220200000001,
"LogP": 4.155020000000002,
"Molecular Weight": 317.348,
"QED": 0.6171377272764733
} | C19H15N3O2 | ['[14*]c1cn2ccc(C)cc2n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[14*]c1cn2ccc(C)cc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(N2CCN(C(=O)C3CC3)C(C)C2=O)cc1F | {
"ESOL (logS)": -4.3160222,
"LogP": 2.1078200000000002,
"Molecular Weight": 290.338,
"QED": 0.8367389778635363
} | C16H19FN2O2 | ['[16*]c1ccc(C)c(F)c1', '[5*]N1CCN([10*])C(=O)C1C', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[5*]N1CCN([10*])C(=O)C1C', '[16*]c1ccc(C)c(F)c1', ['10', '16']]] |
COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.7149678,
"LogP": 2.407800000000001,
"Molecular Weight": 331.299,
"QED": 0.8509894143890784
} | C17H14FNO5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['... |
COc1ccc(-c2nnc3ccccn23)cc1OC | {
"ESOL (logS)": -4.8332223999999995,
"LogP": 2.4135,
"Molecular Weight": 255.27700000000002,
"QED": 0.7207847775524769
} | C14H13N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc2ccccn12', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1nnc2ccccn12', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2 | {
"ESOL (logS)": -17.341555800000002,
"LogP": 4.679100000000004,
"Molecular Weight": 684.7940000000002,
"QED": 0.13124278210991147
} | C37H44N6O7 | ['[3*]OC', '[13*]C1COc2cc([16*])ccc2O1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c2ccccc12', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1COc2cc([16*])ccc2O1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]',... |
Cc1cccc(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)c1 | {
"ESOL (logS)": -5.650302800000001,
"LogP": 2.997020000000001,
"Molecular Weight": 327.7710000000001,
"QED": 0.8039714177746857
} | C17H14ClN3O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O', ['8', '9']]] |
COc1cc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc(OC)c1 | {
"ESOL (logS)": -6.3634194000000015,
"LogP": 3.000300000000001,
"Molecular Weight": 344.39200000000005,
"QED": 0.8915555496335571
} | C17H16N2O4S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2', ['6', '16']]] |
Cc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccc(OC(F)(F)F)cc1)OCC(=O)N2 | {
"ESOL (logS)": -8.501189400000001,
"LogP": 3.027020000000001,
"Molecular Weight": 458.4140000000001,
"QED": 0.6886483442096416
} | C19H17F3N2O6S | ['[1*]C(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
C#CCC(OC(=O)c1cc(C)nc2c1cnn2C(C)C)c1ccccn1 | {
"ESOL (logS)": -7.595439800000001,
"LogP": 3.6370200000000024,
"Molecular Weight": 348.40600000000006,
"QED": 0.5199861942430952
} | C20H20N4O2 | ['[4*]C([8*])CC#C', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', '[8*]C(C)C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])CC#C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc(C)nc21', ['8', '9']], ['[4*]C([8*])CC#C', '[14*]c1ccccn1', ['8', '14']]] |
Cc1nn(C)cc1C(C)NC(=O)c1cn2ccccc2n1 | {
"ESOL (logS)": -4.5970256,
"LogP": 1.8672199999999999,
"Molecular Weight": 283.33500000000004,
"QED": 0.7977621245166859
} | C15H17N5O | ['[16*]c1cn(C)nc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccccc2n1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cn(C)nc1C', ['8', '16']]] |
CCCN1C(=O)C(Cc2ccccc2C)Oc2cc(N)ccc21 | {
"ESOL (logS)": -6.554531000000001,
"LogP": 3.323920000000001,
"Molecular Weight": 310.39700000000005,
"QED": 0.8813822502123257
} | C19H22N2O2 | ['[13*]C1Oc2cc(N)ccc2N(CCC)C1=O', '[8*]C[8*]', '[16*]c1ccccc1C'] | [['[8*]C[8*]', '[13*]C1Oc2cc(N)ccc2N(CCC)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1F | {
"ESOL (logS)": -8.541677800000002,
"LogP": 3.9212000000000025,
"Molecular Weight": 363.4390000000001,
"QED": 0.7208632081449748
} | C16H14FN3O2S2 | ['[3*]OC', '[4*]C([8*])C[8*]', '[14*]c1ncsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C([8*])C[8*]', '[14*]c1ncsc1[14*]', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)cc(OC)c1O | {
"ESOL (logS)": -4.5894586,
"LogP": 1.7922999999999996,
"Molecular Weight": 332.3080000000001,
"QED": 0.7866710552321665
} | C17H16O7 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[13*][C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[13*][C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O', '[16*]c1cc([16*])c(O)c([16*])c1', ['13', '16']]] |
CCNC(=O)CN(C)C(=O)Cc1ccc(C)s1 | {
"ESOL (logS)": -5.6049185999999995,
"LogP": 1.1935199999999997,
"Molecular Weight": 254.355,
"QED": 0.8579095020696629
} | C12H18N2O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CCCCCCCCCCCCCC[C@@H](OP(=O)(O)O)[C@@H](O)CC[C@@H](O)[C@@H](O)CC[C@@H](O)CCCCCCC(=O)NCC(=O)O | {
"ESOL (logS)": -29.830537800000002,
"LogP": 5.100900000000004,
"Molecular Weight": 669.834,
"QED": 0.03483346607403254
} | C32H64NO11P | ['[1*]C(=O)CCCCCC[C@H](O)CC[C@H](O)[C@H](O)CC[C@H](O)[C@H]([4*])CCCCCCCCCCCCCC', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)CCCCCC[C@H](O)CC[C@H](O)[C@H](O)CC[C@H](O)[C@H]([4*])CCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[1*]C(=O)CCCCCC[C@H](O)CC[C@H](O)[C@H](O)CC[C@H](O)[C@H]([4*])CCCCCCCCCCCCCC', ['3', '4']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']]] |
COc1c(C#CCN(C)C)cc2c(OS(=O)(=O)c3ccc(C)cc3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc2c1C | {
"ESOL (logS)": -11.794163400000004,
"LogP": 5.455140000000005,
"Molecular Weight": 644.7460000000002,
"QED": 0.15879330494163008
} | C35H36N2O8S | ['[3*]OC', '[4*]CC#Cc1cc2c([16*])c([16*])c(=O)oc2c(C)c1[16*]', '[5*]N(C)C', '[3*]OS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(C)(C)O2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC#Cc1cc2c([16*])c([16*])c(=O)oc2c(C)c1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[4*]CC#Cc1cc2c([16*])c([16*])c(=O)oc2c(C)c1[16*]', ['3', '16']], ['[4*]CC#Cc1cc2c([16*])c([16*])c(=O)oc2c(C)c1[16*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[4*]CC#C... |
CCc1ncsc1-c1nnc(NCC(C)C)s1 | {
"ESOL (logS)": -6.816045200000001,
"LogP": 3.291900000000002,
"Molecular Weight": 268.411,
"QED": 0.9037236412528139
} | C11H16N4S2 | ['[8*]CC', '[14*]c1ncsc1[14*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1ncsc1[14*]', ['8', '14']], ['[14*]c1ncsc1[14*]', '[14*]c1nnc([14*])s1', ['14', '14']]] |
COc1cc2c(C(=O)O)cnc(C(=O)c3ccccc3)c2cc1OC | {
"ESOL (logS)": -7.239608200000002,
"LogP": 3.1812000000000014,
"Molecular Weight": 337.3310000000001,
"QED": 0.719767825338121
} | C19H15NO5 | ['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', '[6*]C(=O)O', '[6*]C([6*])=O', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['6', '14']], ['[6*]C(=O)O', '[14*]c1ncc([16*])c2cc([16*])c([16*])cc12', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1... |
COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccc(O)c(Br)c1 | {
"ESOL (logS)": -12.912128600000006,
"LogP": 5.835800000000005,
"Molecular Weight": 526.3830000000002,
"QED": 0.21442046864729059
} | C26H24BrNO6 | ['[3*]OC', '[16*]c1ccc([16*])c(/N=C/c2ccc(O)c(Br)c2)c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(/N=C/c2ccc(O)c(Br)c2)c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c(/N=C/c2ccc(O)c(B... |
CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)COC)c2)nn1 | {
"ESOL (logS)": -6.856310000000001,
"LogP": 1.5221,
"Molecular Weight": 335.3850000000001,
"QED": 0.8592805198092512
} | C15H17N3O4S | ['[14*]c1ccc(S(=O)(=O)CC)nn1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1ccc(S(=O)(=O)CC)nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21.Cl | {
"ESOL (logS)": -11.095809800000005,
"LogP": 6.085900000000008,
"Molecular Weight": 534.1440000000002,
"QED": 0.41648642675350317
} | C32H40ClN3O2 | ['[3*]OC', '[5*]N1CCN2c3ccc([16*])cc3CCC2C1', '[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCN2c3ccc([16*])cc3CCC2C1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN2c3ccc([16*])cc3CCC2C1', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([1... |
Cc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1 | {
"ESOL (logS)": -13.630768800000006,
"LogP": 7.534420000000008,
"Molecular Weight": 599.691,
"QED": 0.14106344299915807
} | C36H33N5O4 | ['[9*]n1c(C)nc2ccccc21', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C=[7*]', '[7*]=C(c1ccccc1)c1ccc(/N=N/c2ccc(O)c([16*])c2)cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(=O)O', '[7*]=C(c1ccccc1)c1ccc(/N=N/c2ccc(O)c([16*])c2)cc1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=C(c1ccccc1)c1ccc(/N=N/c2ccc(O)c([16*])c2)cc1', ['7', '7']], ['[8*]C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '... |
Cn1cccc1CN1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.7304888,
"LogP": 2.3198,
"Molecular Weight": 441.4540000000001,
"QED": 0.7827476539143043
} | C20H26F3N5O3 | ['[14*]c1cccn1C', '[4*]C[8*]', '[5*]N1CCC2(CC1)CN([5*])CCO2', '[14*]c1ncccn1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([5*])CCO2', ['4', '5']], ['[5*]N1CCC2(CC1)CN([5*])CCO2', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']]] |
O/N=C(\NC1CCCC1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 | {
"ESOL (logS)": -7.275700600000002,
"LogP": 4.098300000000003,
"Molecular Weight": 369.31800000000004,
"QED": 0.2126891918964737
} | C17H15F4N3O2 | ['[5*]N/C(=N\\O)c1ccc([14*])nc1', '[15*]C1CCCC1', '[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(F)c(F)cc(F)c1F', ['3', '16']], ['[5*]N/C(=N\\O)c1ccc([14*])nc1', '[15*]C1CCCC1', ['5', '15']]] |
COc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)cc(OC)c1 | {
"ESOL (logS)": -8.4095046,
"LogP": 1.9980999999999993,
"Molecular Weight": 439.46800000000013,
"QED": 0.6044197533887034
} | C23H25N3O6 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[8*]C[8*]', '[13*]C1CCCO1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2ccccc2n([... |
Cc1nnc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)s1 | {
"ESOL (logS)": -4.048772,
"LogP": 2.0501199999999997,
"Molecular Weight": 306.322,
"QED": 0.8891307370717931
} | C13H11FN4O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C1CC(=O)Nc2cc(F)ccc21'] | [['[1*]C(=O)C1CC(=O)Nc2cc(F)ccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']]] |
CC(C)n1cc(NC(=O)[C@@H](C)[NH+]2CCCCCC2)cn1 | {
"ESOL (logS)": -4.989766599999999,
"LogP": 1.2498999999999996,
"Molecular Weight": 279.4079999999999,
"QED": 0.8713413696964606
} | C15H27N4O+ | ['[8*]C(C)C', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*][NH+]1CCCCCC1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*][NH+]1CCCCCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CCCNC(=O)c1nsc(C(=O)NC2CCCC2)c1N | {
"ESOL (logS)": -5.8182802,
"LogP": 1.5374999999999996,
"Molecular Weight": 296.396,
"QED": 0.7674075671352759
} | C13H20N4O2S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']]] |
COc1cc2c(cc1OC)[C@@](O)(c1cc(OC)c(O)c(OC)c1)[C@H]1C(=O)OC[C@H]1C2=O | {
"ESOL (logS)": -6.520775800000001,
"LogP": 1.6479999999999997,
"Molecular Weight": 430.4090000000002,
"QED": 0.682167278591507
} | C22H22O9 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@](O)(c1cc([16*])c(O)c([16*])c1)[C@H]1C(=O)OC[C@H]1C2=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@](O)(c1cc([16*])c(O)c([16*])c1)[C@H]1C(=O)OC[C@H]1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@](O)(c1cc([16*])c(O)c([16*])c1)[C@H]1C(=O)OC[C@H]1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])[C@@](O)(c1cc([16*])c(O)c([16*])c1)[C@H]1C(=O)OC[C@H]1C2=O', ['3', '16... |
Cc1cc(N2CCOCC(CO)C2)nc(-c2ccccc2O)n1 | {
"ESOL (logS)": -4.4970262000000005,
"LogP": 1.60272,
"Molecular Weight": 315.37300000000005,
"QED": 0.8956189419576359
} | C17H21N3O3 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N1CCOCC([15*])C1', '[8*]CO', '[16*]c1ccccc1O'] | [['[5*]N1CCOCC([15*])C1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[8*]CO', '[5*]N1CCOCC([15*])C1', ['8', '15']], ['[14*]c1cc(C)nc([14*])n1', '[16*]c1ccccc1O', ['14', '16']]] |
Cc1ncc(C)n2nc(CCc3nc(-c4cnccn4)cn3C)nc12 | {
"ESOL (logS)": -5.4268086,
"LogP": 1.7168399999999997,
"Molecular Weight": 334.38700000000006,
"QED": 0.564618727433857
} | C17H18N8 | ['[14*]c1nc2c(C)ncc(C)n2n1', '[8*]CC[8*]', '[14*]c1cn(C)c([14*])n1', '[14*]c1cnccn1'] | [['[8*]CC[8*]', '[14*]c1nc2c(C)ncc(C)n2n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1cn(C)c([14*])n1', ['8', '14']], ['[14*]c1cn(C)c([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
CCn1cc(CNC(=O)Cn2c(C)c(C#N)c3ccccc32)cn1 | {
"ESOL (logS)": -6.6197268000000005,
"LogP": 2.3542000000000005,
"Molecular Weight": 321.384,
"QED": 0.7835422687993057
} | C18H19N5O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)c(C#N)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C#N)c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']]] |
CC(=O)N1CC(C(=O)Nc2cccc(C)n2)Oc2ccccc21 | {
"ESOL (logS)": -4.2701648,
"LogP": 2.14262,
"Molecular Weight": 311.341,
"QED": 0.9221551651493317
} | C17H17N3O3 | ['[1*]C(C)=O', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc(C)n1'] | [['[1*]C(C)=O', '[5*]N1CC([13*])Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['6', '13']]] |
O=C(Cn1nnc(-c2ccccc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F | {
"ESOL (logS)": -7.124763999999999,
"LogP": 1.5122999999999993,
"Molecular Weight": 390.32500000000005,
"QED": 0.6215975005001717
} | C17H13F3N6O2 | ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[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*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Cn1ncccc1=O)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -4.1052838,
"LogP": 1.1602,
"Molecular Weight": 265.21899999999994,
"QED": 0.9053285989500112
} | C12H9F2N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1ncccc1=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ncccc1=O', ['8', '9']]] |
COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(C)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"ESOL (logS)": -15.647916400000002,
"LogP": 6.5357200000000075,
"Molecular Weight": 689.7439999999997,
"QED": 0.15154005734916048
} | C39H36FN5O6 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)c2ccccc21', '[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', ... |
Cc1cc(NC(=O)N(Cc2cccnc2)Cc2ccco2)c[nH]c1=O | {
"ESOL (logS)": -7.072416000000001,
"LogP": 2.9056200000000008,
"Molecular Weight": 338.3670000000001,
"QED": 0.7481326836265346
} | C18H18N4O3 | ['[16*]c1c[nH]c(=O)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8... |
Cc1nc(-c2ccc(C(N)=O)cc2)nn1C(C)(C)C | {
"ESOL (logS)": -3.9192895999999995,
"LogP": 2.1074200000000003,
"Molecular Weight": 258.32499999999993,
"QED": 0.8960699542948164
} | C14H18N4O | ['[9*]n1nc([14*])nc1C', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[8*]C(C)(C)C'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])nc1C', ['8', '9']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1nn(C)cc1C(C)(C)O2 | {
"ESOL (logS)": -9.063975600000003,
"LogP": 4.471300000000004,
"Molecular Weight": 370.4930000000001,
"QED": 0.4209755208430757
} | C22H30N2O3 | ['CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1nn(C)cc1C(C)(C)O2'] | [] |
Nc1ncnc2c1ncn2COCOCP(=O)(O)O | {
"ESOL (logS)": -5.026862599999999,
"LogP": -0.5081000000000001,
"Molecular Weight": 289.18799999999993,
"QED": 0.3632341831343717
} | C8H12N5O5P | ['[9*]n1cnc2c(N)ncnc21', '[8*]COCOCP(=O)(O)O'] | [['[8*]COCOCP(=O)(O)O', '[9*]n1cnc2c(N)ncnc21', ['8', '9']]] |
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C2CC2)[nH]1 | {
"ESOL (logS)": -13.114012600000002,
"LogP": 4.866900000000002,
"Molecular Weight": 548.6880000000001,
"QED": 0.24568168454330241
} | C30H40N6O4 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCC1', '[5*]N[5*]', '[4*][C@@H]([8*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[14*]c1nc([14*])c([14*])[nH]1', '[6*]C(=O)O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[14*]c1nc([14*])c([14*])[nH]1', ['6', '14']... |
CN(C)c1cccc(C(=O)NC2CCN(c3ccccc3C#N)CC2)c1 | {
"ESOL (logS)": -6.534930400000002,
"LogP": 3.023080000000002,
"Molecular Weight": 348.4500000000001,
"QED": 0.9226195363087012
} | C21H24N4O | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1C#N', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1cccc(NC(=O)NCC#Cc2ccccc2F)c1OC | {
"ESOL (logS)": -6.405869600000001,
"LogP": 3.0161000000000016,
"Molecular Weight": 328.3430000000001,
"QED": 0.8483658180927005
} | C18H17FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccccc1F', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC#Cc1ccccc1F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']]] |
COc1ccc([C@@H]2C(c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -10.194283200000005,
"LogP": 4.654200000000004,
"Molecular Weight": 425.5060000000002,
"QED": 0.5157659887179694
} | C23H23NO5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C([15*])[C@H]1[13*]', '[16*]c1ccsc1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[10*]N1C(=O)C([15*])[C@H]1[13*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['10', ... |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -17.212670400000004,
"LogP": 4.87460000000001,
"Molecular Weight": 989.3019999999998,
"QED": 0.1051515453496912
} | C53H88N4O13 | ['[8*]CC', '[5*]N1C[C@H](C)C[C@@](C)(O)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*... | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[... |
COC(=O)c1cccc(C(=O)Nc2cc(OC)ccc2OC)n1 | {
"ESOL (logS)": -6.385891600000001,
"LogP": 2.1376999999999997,
"Molecular Weight": 316.31300000000005,
"QED": 0.8504676762374428
} | C16H16N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[1*]C... |
COC(=O)Cn1c(C(N)c2ccccc2)nc2cccnc21 | {
"ESOL (logS)": -5.216258,
"LogP": 1.6523999999999996,
"Molecular Weight": 296.33000000000004,
"QED": 0.7401702358883963
} | C16H16N4O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2cccnc21', '[8*]C([8*])N', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[8*]C([8*])N', '[9*]n1c([14*])nc2cccnc21', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2 | {
"ESOL (logS)": -10.698667000000002,
"LogP": 4.096840000000003,
"Molecular Weight": 616.7190000000004,
"QED": 0.36095579102317743
} | C33H40N6O6 | ['[16*]c1c(C)noc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[13*][C@H]1CC[C@@H]2[C@@H](COc3ccc([16*])cc3C(=O)N2C)O1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[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[8*]', '[5*]N1CC[C@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)noc1C', ['5', '16']], ['[5*]N[5*]', '[13*][C@H]1CC[C@@H]2[C@@H](COc3ccc([16*])cc3C(=O)N2C)O1', ['5', '16']]... |
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