smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOc1cccc(-c2ccc(Nc3cnccc3C(=O)O)c(F)c2)c1 | {
"ESOL (logS)": -9.047429000000001,
"LogP": 4.728200000000003,
"Molecular Weight": 352.36500000000007,
"QED": 0.6710635316610035
} | C20H17FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccncc1[16*]', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
O=C(NC1CC1)c1c2c(nc3ccccc13)CCC2 | {
"ESOL (logS)": -4.334256400000001,
"LogP": 2.6157000000000012,
"Molecular Weight": 252.31699999999998,
"QED": 0.8923350869544628
} | C16H16N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1c2c(nc3ccccc13)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c2c(nc3ccccc13)CCC2', ['6', '16']]] |
NC(c1cc(Cl)cc(Cl)c1F)C(F)(F)F | {
"ESOL (logS)": -4.4002026,
"LogP": 3.6946000000000003,
"Molecular Weight": 262.03299999999996,
"QED": 0.6057049967497594
} | C8H5Cl2F4N | ['[8*]C(N)C(F)(F)F', '[16*]c1cc(Cl)cc(Cl)c1F'] | [['[8*]C(N)C(F)(F)F', '[16*]c1cc(Cl)cc(Cl)c1F', ['8', '16']]] |
CCOC(=O)C1=CN(C)c2cccc(OC(=O)N(C)C)c2C1 | {
"ESOL (logS)": -4.994314200000001,
"LogP": 2.1863,
"Molecular Weight": 304.3460000000001,
"QED": 0.8011633339615016
} | C16H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=CN(C)c2cccc([16*])c2C1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C1=CN(C)c2cccc([16*])c2C1', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=CN(C)c2cccc([16*])c2C1', ['3', '16']]] |
C[C@H](CCc1ccco1)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 | {
"ESOL (logS)": -8.101414600000002,
"LogP": 3.087600000000001,
"Molecular Weight": 355.8430000000001,
"QED": 0.8633980584288937
} | C16H18ClNO4S | ['[4*][C@H](C)CC[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(C)(=O)=O)c1', ['6', '16']], ['[4*][C@H](C)CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21)C(F)(F)F | {
"ESOL (logS)": -10.530545400000005,
"LogP": 4.412400000000004,
"Molecular Weight": 514.9570000000003,
"QED": 0.36575042138910696
} | C22H22ClF3N4O3S | ['[8*]C(C)C(F)(F)F', '[9*]n1c(=O)n([9*])c2cnccc21', '[8*]C[8*]', '[9*]n1c([14*])cc2cc(Cl)ccc21', '[8*]CCCS(C)(=O)=O'] | [['[8*]C(C)C(F)(F)F', '[9*]n1c(=O)n([9*])c2cnccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2cnccc21', ['8', '9']], ['[8*]CCCS(C)(=O)=O', '[9*]n1c([14*])cc2cc(Cl)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cc(Cl)ccc21', ['8', '14']]] |
COc1cc(OC)c(C(=O)c2nccn2C)c(OC)c1 | {
"ESOL (logS)": -5.9134574,
"LogP": 1.6769,
"Molecular Weight": 276.29200000000003,
"QED": 0.7773988934069621
} | C14H16N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[6*]C([6*])=O', '[14*]c1nccn1C', '[3*]OC'] | [['[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']], ['[6*]C([6*])=O', '[14*]c1nccn1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']]] |
O=C(CC1CCOc2ccccc21)NCCC(=O)N1CCCCCC1 | {
"ESOL (logS)": -7.208192000000002,
"LogP": 2.851700000000001,
"Molecular Weight": 344.45500000000027,
"QED": 0.8934455380169214
} | C20H28N2O3 | ['[1*]C(=O)CC1CCOc2ccccc21', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)CC1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCOc1cc(F)ccc1NCC(=O)NC(C)(C#N)C1CC1 | {
"ESOL (logS)": -8.057400000000001,
"LogP": 2.4447800000000006,
"Molecular Weight": 305.35300000000007,
"QED": 0.8112064246579755
} | C16H20FN3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])(C)C#N', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C([8*])(C)C#N', '[15*]C1CC1', ['... |
Cc1ncsc1CN1CCCC(C(=O)NCC(F)(F)F)C1 | {
"ESOL (logS)": -5.9379542,
"LogP": 2.3420200000000007,
"Molecular Weight": 321.368,
"QED": 0.9257313268089139
} | C13H18F3N3OS | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
Cc1cc(C)c(CNC(=O)c2cnc(-c3ccccc3)nc2)c(=O)[nH]1 | {
"ESOL (logS)": -5.9757560000000005,
"LogP": 2.3787399999999996,
"Molecular Weight": 334.3790000000001,
"QED": 0.7666479933631182
} | C19H18N4O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl | {
"ESOL (logS)": -4.523685199999999,
"LogP": 1.6357,
"Molecular Weight": 273.741,
"QED": 0.9105098521379844
} | C11H12ClNO3S | ['[16*]c1ccc(Cl)c(S(C)(=O)=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(C)(=O)=O)c1', ['6', '16']]] |
Cc1csc2nc(-c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)cn12 | {
"ESOL (logS)": -7.522263800000002,
"LogP": 4.3111200000000025,
"Molecular Weight": 387.46100000000007,
"QED": 0.567470812478537
} | C18H14FN3O2S2 | ['[14*]c1cn2c(C)csc2n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cn2c(C)csc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc(C)c(C(=O)NCC(=O)NC2CC2)s1 | {
"ESOL (logS)": -4.458681599999999,
"LogP": 0.7683399999999997,
"Molecular Weight": 253.32699999999997,
"QED": 0.8322331300977963
} | C11H15N3O2S | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=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']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']]] |
OC(CNCc1ccc2ccccc2c1)c1ccccc1 | {
"ESOL (logS)": -7.3033654000000015,
"LogP": 3.663000000000002,
"Molecular Weight": 277.367,
"QED": 0.7456345661386027
} | C19H19NO | ['[4*]CC([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[16*]c1ccccc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CCCCNc1nnc(SCn2nnc3ccccc3c2=O)s1 | {
"ESOL (logS)": -8.1614574,
"LogP": 2.604800000000001,
"Molecular Weight": 348.45700000000005,
"QED": 0.5186468120433838
} | C14H16N6OS2 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CS[11*]', '[9*]n1nnc2ccccc2c1=O'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CS[11*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[8*]CS[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCOC(=O)NC(=O)CSc1nc2cc(OCC)ccc2[nH]1 | {
"ESOL (logS)": -7.2225508,
"LogP": 2.3264,
"Molecular Weight": 323.374,
"QED": 0.7925464229321906
} | C14H17N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1... |
Cc1cccc(-c2noc(CN3CCN(c4nccs4)CC3)n2)c1 | {
"ESOL (logS)": -6.2338716000000005,
"LogP": 2.8237200000000007,
"Molecular Weight": 341.44000000000005,
"QED": 0.7272043081024984
} | C17H19N5OS | ['[16*]c1cccc(C)c1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
Cc1cc(C(=O)Nc2nc[nH]n2)nn1-c1ccc(Br)cc1 | {
"ESOL (logS)": -5.2080718,
"LogP": 2.3136200000000002,
"Molecular Weight": 347.17600000000004,
"QED": 0.7610499853002481
} | C13H11BrN6O | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc[nH]n1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
C[C@H](Nc1ccnc2ccnn12)c1nn2cccc2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -6.210334800000002,
"LogP": 2.7010000000000005,
"Molecular Weight": 371.4040000000001,
"QED": 0.5252849771400326
} | C20H17N7O | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ccnc2ccnn12', '[9*]n1c([14*])nn2cccc2c1=O', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc2ccnn12', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nn2cccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nn2cccc2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
O=S(=O)(c1ccc(Br)cc1)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -12.068589000000003,
"LogP": 6.636900000000005,
"Molecular Weight": 494.41000000000014,
"QED": 0.2895702772911512
} | C25H20BrNO3S | ['[12*]S(=O)(=O)c1ccc(Br)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)c1c(O)cccc1CCCCCCCCCCCO | {
"ESOL (logS)": -12.8419346,
"LogP": 4.136100000000004,
"Molecular Weight": 308.418,
"QED": 0.5071766931106074
} | C18H28O4 | ['[6*]C(=O)O', '[16*]c1cccc(O)c1[16*]', '[8*]CCCCCCCCCCCO'] | [['[6*]C(=O)O', '[16*]c1cccc(O)c1[16*]', ['6', '16']], ['[8*]CCCCCCCCCCCO', '[16*]c1cccc(O)c1[16*]', ['8', '16']]] |
O=C(NC1CCc2[nH]ncc2C1)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 | {
"ESOL (logS)": -5.756250600000001,
"LogP": 2.6397000000000004,
"Molecular Weight": 402.4580000000002,
"QED": 0.6265736910253906
} | C22H22N6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCc2[nH]ncc2C1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2cccnc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2cccnc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCc2[nH]ncc2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CSc1ncc(Cl)c(C(=O)Nc2cc(C)nn2C)n1 | {
"ESOL (logS)": -4.7962358,
"LogP": 2.14612,
"Molecular Weight": 297.771,
"QED": 0.6939782400794401
} | C11H12ClN5OS | ['[11*]SC', '[14*]c1ncc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)nn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[11*]SC', '[14*]c1ncc(Cl)c([14*])n1', ['11', '14']]] |
CCOc1ccc(F)c(C(=O)NCc2nncn2CC)c1F | {
"ESOL (logS)": -7.0079718,
"LogP": 1.9049,
"Molecular Weight": 310.3040000000001,
"QED": 0.8846221590023333
} | C14H16F2N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8'... |
N[C@@H](c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.359285200000002,
"LogP": 6.342600000000005,
"Molecular Weight": 420.5560000000001,
"QED": 0.3789257465284097
} | C29H28N2O | ['[8*]C([8*])N', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CC[C@H]1[13*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N1CC[C@H]1[13*]', ['4', '5']], ['[8*]C([8*])N', '[5*]N1CC[C@H]1[13*]', ['8', '13']], ['[8*]C([8*])N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]... |
Cc1n[nH]c(-c2ccccc2NS(=O)(=O)N2CCCCCC2)n1 | {
"ESOL (logS)": -5.940761200000002,
"LogP": 2.3128200000000003,
"Molecular Weight": 335.43300000000016,
"QED": 0.8968096431374237
} | C15H21N5O2S | ['[14*]c1nc(C)n[nH]1', '[16*]c1ccccc1[16*]', '[5*]NS(=O)(=O)N1CCCCCC1'] | [['[5*]NS(=O)(=O)N1CCCCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1nc(C)n[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC1CCN(S(=O)(=O)NCCc2cccs2)C1 | {
"ESOL (logS)": -5.9014322,
"LogP": 1.4667999999999999,
"Molecular Weight": 274.411,
"QED": 0.8836504547371866
} | C11H18N2O2S2 | ['[5*]NS(=O)(=O)N1CCC(C)C1', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[4*]CC[8*]', '[5*]NS(=O)(=O)N1CCC(C)C1', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccnc(NC(=O)c2[nH]nc(C(C)C)c2Br)c1 | {
"ESOL (logS)": -6.366441600000001,
"LogP": 2.951500000000001,
"Molecular Weight": 339.193,
"QED": 0.8975310657255641
} | C13H15BrN4O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1Br', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1Br', ['6', '14']], ['[8*]C(C)C', '[14*]c1n[nH]c([14*])c1Br', ['8', '14']]] |
CC(C)OCCn1nc(-c2ccc(F)cc2)oc1=O | {
"ESOL (logS)": -6.1633484,
"LogP": 2.0673999999999997,
"Molecular Weight": 266.27200000000005,
"QED": 0.8308931467762681
} | C13H15FN2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(NCc1nc2ccccc2[nH]1)c1ccc2cc[nH]c2c1 | {
"ESOL (logS)": -5.4037672,
"LogP": 2.9742000000000006,
"Molecular Weight": 290.326,
"QED": 0.5424476377024726
} | C17H14N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CN(CCCc1ccccc1)c1ncnc2c1cnn2CCC#N | {
"ESOL (logS)": -8.3801374,
"LogP": 2.808980000000001,
"Molecular Weight": 320.4000000000001,
"QED": 0.6692365495249073
} | C18H20N6 | ['[5*]N([5*])C', '[4*]CCC[8*]', '[16*]c1ccccc1', '[9*]n1ncc2c([14*])ncnc21', '[8*]CCC#N'] | [['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[8*]CCC#N', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNc1cccc(C)c1C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3c(C)cccc3NCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -11.205134200000003,
"LogP": -0.18735999999999775,
"Molecular Weight": 664.7050000000006,
"QED": 0.13772021157654807
} | C32H44N2O13 | ['[4*]CC', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3',... |
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2SCC(N)=O)c1C | {
"ESOL (logS)": -7.637848000000001,
"LogP": 2.6638400000000004,
"Molecular Weight": 345.42400000000015,
"QED": 0.5526833339899008
} | C17H19N3O3S | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CNC(=O)COc1ccccc1CNc1cccc(F)c1 | {
"ESOL (logS)": -7.3520344,
"LogP": 2.5626000000000007,
"Molecular Weight": 288.322,
"QED": 0.8586453458215023
} | C16H17FN2O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
N/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -8.543653800000001,
"LogP": 4.673400000000003,
"Molecular Weight": 385.389,
"QED": 0.3805099562332313
} | C21H18F3N3O | ['[8*]C(O)C/C(N)=N/N=C/c1ccc([16*])cc1', '[16*]c1cccc2ccccc12', '[8*]C(F)(F)F'] | [['[8*]C(O)C/C(N)=N/N=C/c1ccc([16*])cc1', '[16*]c1cccc2ccccc12', ['8', '16']], ['[8*]C(F)(F)F', '[8*]C(O)C/C(N)=N/N=C/c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(C)c1 | {
"ESOL (logS)": -10.493565800000002,
"LogP": 3.628020000000002,
"Molecular Weight": 479.9860000000003,
"QED": 0.5986828339914795
} | C22H26ClN3O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2'] | [['[1*]C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']]] |
O=C(NC1CCCCC1C1CCCCC1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | {
"ESOL (logS)": -13.085311000000004,
"LogP": 8.148400000000008,
"Molecular Weight": 536.7450000000001,
"QED": 0.24999944787090014
} | C33H36N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1C1CCCCC1', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', [... |
C[C@H]1CN(CCc2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1 | {
"ESOL (logS)": -7.813481600000005,
"LogP": 4.887800000000006,
"Molecular Weight": 343.898,
"QED": 0.8540868197085759
} | C21H26ClNO | ['[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[4*]CC[8*]', '[16*]c1ccccc1Cl', '[16*]c1cccc(O)c1'] | [['[4*]CC[8*]', '[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[5*]N1CC[C@]([15*])(C)[C@@H](C)C1', '[16*]c1cccc(O)c1', ['15', '16']]] |
CCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)CO3)c(=O)c2ccc(C)nc21 | {
"ESOL (logS)": -9.4410156,
"LogP": 2.0505200000000023,
"Molecular Weight": 653.7400000000001,
"QED": 0.2005395544587179
} | C35H39N7O6 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CCNC(=O)c2cc([16*])ccc2OC[C@H]([13*])NC1=O', '[8*]CCN', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)CCNC(=O)c2cc([16*])ccc2OC[C@H]([13*])NC1=O', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['8', '9']], ['[8*]CCN', '[13*][C@@H]1NC(=O)CCNC(=O)c2cc([16*])ccc2O... |
CC(C)C1=CC(=NOS(=O)(=O)c2ccccc2)C=C(C(C)C)C1=O | {
"ESOL (logS)": -7.566205200000002,
"LogP": 3.4954000000000027,
"Molecular Weight": 347.4360000000001,
"QED": 0.6035295408983095
} | C18H21NO4S | ['CC(C)C1=CC(=NOS(=O)(=O)c2ccccc2)C=C(C(C)C)C1=O'] | [] |
CC(=O)Nc1nc(COC(=O)c2ccc3ccccc3c2)cs1 | {
"ESOL (logS)": -6.702908400000002,
"LogP": 3.6117000000000017,
"Molecular Weight": 326.37700000000007,
"QED": 0.743700735498254
} | C17H14N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CN(C(=O)C1CC12CCNCC2)C1CC1 | {
"ESOL (logS)": -3.0415379999999996,
"LogP": 0.9968999999999999,
"Molecular Weight": 208.30499999999995,
"QED": 0.7339200838756037
} | C12H20N2O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC12CCNCC2', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC12CCNCC2', ['6', '15']]] |
COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1 | {
"ESOL (logS)": -10.464974000000002,
"LogP": 2.2773000000000003,
"Molecular Weight": 482.62500000000034,
"QED": 0.5441176846892022
} | C27H38N4O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[8*]', '[10*]N1C(=O)C[C@H]([15*])C1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[10*]N1C(=O)C[C@H]([15*])C1=O', ['5', '15']], ['[4*]CCC[8*]', '[10*]N1C(=O)C[C@H]([15*])C1=O', ['8', '... |
COc1cccc(C(=O)c2csc(N(C)C)n2)c1 | {
"ESOL (logS)": -5.6391518000000005,
"LogP": 2.4487000000000005,
"Molecular Weight": 262.334,
"QED": 0.7937337765971731
} | C13H14N2O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(NCc1ccccc1-n1ccnc1)c1ccc(-n2cncn2)nc1 | {
"ESOL (logS)": -6.2734092,
"LogP": 1.7779999999999998,
"Molecular Weight": 345.36600000000004,
"QED": 0.5952981350839597
} | C18H15N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CCCN(CCC)C1CCc2c(ccc3ccoc23)C1 | {
"ESOL (logS)": -7.870327800000003,
"LogP": 4.412100000000004,
"Molecular Weight": 271.40400000000005,
"QED": 0.800481288048039
} | C18H25NO | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[15*]C1CCc2c(ccc3ccoc23)C1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCc2c(ccc3ccoc23)C1', ['5', '15']]] |
CCCNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.164531199999999,
"LogP": 1.8451999999999988,
"Molecular Weight": 278.396,
"QED": 0.8060231015168307
} | C16H26N2O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -10.7537658,
"LogP": 3.3470000000000013,
"Molecular Weight": 420.5090000000001,
"QED": 0.39877223100617987
} | C25H28N2O4 | ['[8*]C(C)(C)C=C', '[14*]c1[nH]c2ccccc2c1[16*]', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H](O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C=C', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '14']], ['[4*][C@@H](C[8*])C(=O)O', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']], ['[1*]C(=O)[C@@H](O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1nc(-c2cccs2)cc1C(=O)N1C2CCC1CC(=O)NC2 | {
"ESOL (logS)": -4.006831600000001,
"LogP": 1.6417000000000002,
"Molecular Weight": 330.41300000000007,
"QED": 0.9101629183736661
} | C16H18N4O2S | ['[14*]c1cc([14*])n(C)n1', '[14*]c1cccs1', '[1*]C([6*])=O', '[5*]N1C2CCC1CC(=O)NC2'] | [['[1*]C([6*])=O', '[5*]N1C2CCC1CC(=O)NC2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[14*]c1cccs1', ['14', '14']]] |
CCOc1ccc(OCC(=O)Nc2cccnc2-n2cccn2)cc1 | {
"ESOL (logS)": -8.3464804,
"LogP": 2.6835000000000004,
"Molecular Weight": 338.367,
"QED": 0.7164654279667448
} | C18H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ... |
O=C(c1c[nH]c(=O)[nH]1)N1CCN(Cc2nnc3n2CCCCC3)CC1 | {
"ESOL (logS)": -3.6602304000000014,
"LogP": -0.021099999999999897,
"Molecular Weight": 345.40700000000027,
"QED": 0.8136949975072187
} | C16H23N7O2 | ['[1*]C([6*])=O', '[14*]c1c[nH]c(=O)[nH]1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c[nH]c(=O)[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
C#CCN1CCC(C(=O)NCc2cccc3ccccc23)CC1 | {
"ESOL (logS)": -6.266491800000001,
"LogP": 2.8012000000000006,
"Molecular Weight": 306.4090000000001,
"QED": 0.8810728782962722
} | C20H22N2O | ['[4*]CC#C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CC(C)(O)c1nnc2ccc(-c3ccncc3)nn12 | {
"ESOL (logS)": -3.3313732000000003,
"LogP": 1.4136999999999997,
"Molecular Weight": 255.28100000000003,
"QED": 0.748943577686702
} | C13H13N5O | ['[8*]C(C)(C)O', '[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccncc1'] | [['[8*]C(C)(C)O', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1nc(-c2ccncc2)cc(N2CCc3ccccc3C2)n1 | {
"ESOL (logS)": -5.078885800000002,
"LogP": 3.409720000000002,
"Molecular Weight": 302.38100000000003,
"QED": 0.7272831209251576
} | C19H18N4 | ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccncc1', '[5*]N1CCc2ccccc2C1'] | [['[5*]N1CCc2ccccc2C1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(F)cc2F)nc1 | {
"ESOL (logS)": -6.796622200000001,
"LogP": 2.3078200000000004,
"Molecular Weight": 333.338,
"QED": 0.9132335137295912
} | C17H17F2N3O2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12 | {
"ESOL (logS)": -7.899137200000002,
"LogP": 3.8636000000000017,
"Molecular Weight": 374.3660000000001,
"QED": 0.6657336718173887
} | C19H17F3N4O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1ncnc2ccc([16*])cc12', '[16*]c1ccccc1[16*]', ['16', '16']]] |
COc1cc(NC(C)CCCN)c2nccc(CCCC3CCCCC3)c2c1 | {
"ESOL (logS)": -12.804187000000006,
"LogP": 5.685700000000005,
"Molecular Weight": 383.58000000000027,
"QED": 0.5534825766094932
} | C24H37N3O | ['[3*]OC', '[16*]c1cc([16*])c2nccc([16*])c2c1', '[5*]N[5*]', '[4*]C(C)CCCN', '[8*]CCC[8*]', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1cc([16*])c2nccc([16*])c2c1', ['3', '16']], ['[4*]C(C)CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2nccc([16*])c2c1', ['5', '16']], ['[8*]CCC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]CCC[8*]', '[16*]c1cc([16*])c2nccc([16*])c2c1', ['8', '16']]] |
N=C(NO)c1cccc(OCc2cccc3c(COc4cccc(C(=N)NO)c4)cccc23)c1 | {
"ESOL (logS)": -10.700180600000003,
"LogP": 4.606140000000003,
"Molecular Weight": 456.50200000000007,
"QED": 0.13045881333602485
} | C26H24N4O4 | ['[16*]c1cccc(C(=N)NO)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc2c([16*])cccc12', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(C(=N)NO)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C(=N)NO)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C(=N)NO)c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1cccc2c([16*])cccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc2c([16*])cccc12', ['8', '16']]] |
COc1ccc(-c2cnc(CNc3cccc(-n4nnnc4C)c3)o2)cc1 | {
"ESOL (logS)": -7.978081200000002,
"LogP": 3.2464200000000014,
"Molecular Weight": 362.3930000000001,
"QED": 0.562826939619986
} | C19H18N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[9*]n1nnnc1C', '[16*]c1cccc([16*])c1', ['9', '16']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)c1cccc(CCNC(=O)c2ccc[nH]c2=O)c1 | {
"ESOL (logS)": -5.7203668,
"LogP": 1.134,
"Molecular Weight": 300.314,
"QED": 0.8103308227966369
} | C16H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)Nc1ccc(-c2nccn2CCSc2ccccn2)cc1 | {
"ESOL (logS)": -8.310657200000001,
"LogP": 3.695800000000002,
"Molecular Weight": 338.436,
"QED": 0.6963794311272617
} | C18H18N4OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1[14*]', '[4*]CC[8*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O | {
"ESOL (logS)": -13.488477,
"LogP": 2.6198999999999995,
"Molecular Weight": 598.7000000000004,
"QED": 0.21716009523123198
} | C34H38N4O6 | ['[10*]N1C(=O)C(=O)NC[C@@H]1[13*]', '[8*]CCCC[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O)C1=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccc(O)cc1'] | [['[8*]CCCC[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O)C1=O', ['8', '10']], ['[8*]CC[8*]', '[10*]N1C(=O)C(=O)NC[C@@H]1[13*]', ['8', '10']], ['[8*]CCCC[8*]', '[10*]N1C(=O)C(=O)NC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O)... |
Cc1cc(NC(=O)c2occc2C)c2ncccc2c1 | {
"ESOL (logS)": -5.036132200000001,
"LogP": 3.6969400000000014,
"Molecular Weight": 266.3,
"QED": 0.769097843957697
} | C16H14N2O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']]] |
CCOC1CN(C(=O)c2ccco2)C2CCCOC12 | {
"ESOL (logS)": -4.5044188,
"LogP": 1.6881000000000002,
"Molecular Weight": 265.30899999999997,
"QED": 0.834201616700051
} | C14H19NO4 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CC([15*])C2OCCCC21', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C2OCCCC21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C2OCCCC21', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
NCCCNc1cc(N2CCc3ccccc3C2)nc2ccccc12 | {
"ESOL (logS)": -7.446862200000002,
"LogP": 3.558200000000002,
"Molecular Weight": 332.451,
"QED": 0.701603990249415
} | C21H24N4 | ['[4*]CCCN', '[5*]N[5*]', '[14*]c1cc([16*])c2ccccc2n1', '[5*]N1CCc2ccccc2C1'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2ccccc2C1', '[14*]c1cc([16*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])c2ccccc2n1', ['5', '16']]] |
C=C(C)C(=O)OCCNC(C)(C)C | {
"ESOL (logS)": -4.6257494,
"LogP": 1.4938,
"Molecular Weight": 185.26699999999997,
"QED": 0.40952649573225613
} | C10H19NO2 | ['[1*]C(=O)C(=C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C(=C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
Cc1csc(C2CN(CC(=O)Nc3cc(C)on3)CCO2)n1 | {
"ESOL (logS)": -5.379580200000001,
"LogP": 1.75994,
"Molecular Weight": 322.3900000000001,
"QED": 0.9236728865356054
} | C14H18N4O3S | ['[14*]c1nc(C)cs1', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1nc(C)cs1', ['13', '14']]] |
O=C(c1ccc(-n2cccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.282979800000001,
"LogP": 3.578800000000002,
"Molecular Weight": 349.4090000000001,
"QED": 0.7230632860661811
} | C21H20FN3O | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(c1ccc(F)cc1)N1CCCN(S(=O)(=O)CCC2CC2)CC1 | {
"ESOL (logS)": -6.864776400000002,
"LogP": 2.1035,
"Molecular Weight": 354.44700000000023,
"QED": 0.8136524666679409
} | C17H23FN2O3S | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CCCN([5*])CC1', '[8*]CCS([12*])(=O)=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CCS([12*])(=O)=O', '[15*]C1CC1', ['8', '15']]] |
Cc1ccnc(-c2ccc(NC(=O)NC(C)CCCO)cc2)n1 | {
"ESOL (logS)": -7.4899594,
"LogP": 2.7345200000000007,
"Molecular Weight": 314.389,
"QED": 0.7648524645051984
} | C17H22N4O2 | ['[14*]c1nccc(C)n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)CCCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nccc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCOc1c(N)cc(C2OCCCO2)cc1OC | {
"ESOL (logS)": -6.377486,
"LogP": 2.5017000000000005,
"Molecular Weight": 267.32499999999993,
"QED": 0.8303990178569626
} | C14H21NO4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(N)c1', '[13*]C1OCCCO1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[13*]C1OCCCO1', '[16*]c1cc([16*])c([16*])c(N)c1', ['13', '16']]] |
CCc1nc(CN2CCN(c3ccc(C#N)cc3)C(=O)C2)no1 | {
"ESOL (logS)": -5.1864014,
"LogP": 1.35248,
"Molecular Weight": 311.3450000000001,
"QED": 0.8469600943002329
} | C16H17N5O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc(C#N)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc(C#N)cc1', ['10', '16']]] |
O=C(CCc1nnc(-c2ccsc2)o1)OC1CCCCCC1 | {
"ESOL (logS)": -7.648487800000003,
"LogP": 3.9967000000000033,
"Molecular Weight": 320.4140000000002,
"QED": 0.6152389856516152
} | C16H20N2O3S | ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccsc1', '[3*]O[3*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCCCC1', ['3', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccsc1', ['14', '16']]] |
CN(C)C=O.Cn1c(N)c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(=O)n(C)c1=O | {
"ESOL (logS)": -5.877959400000001,
"LogP": -1.0227999999999993,
"Molecular Weight": 489.40700000000015,
"QED": 0.3070311630760606
} | C19H22F3N5O7 | ['CN(C)C=O', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
COc1cc2c(cc1OCCCOc1ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O | {
"ESOL (logS)": -12.843220200000003,
"LogP": 5.158700000000005,
"Molecular Weight": 594.716,
"QED": 0.267672274910255
} | C34H38N6O4 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[14*]c1nc2ccc([16*]... |
CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccccc2)C1 | {
"ESOL (logS)": -7.231264400000003,
"LogP": 4.890700000000004,
"Molecular Weight": 358.4070000000001,
"QED": 0.6470948376298243
} | C21H21F3N2 | ['[9*]n1c2c(c3cc([16*])ccc31)CN(C)CC2', '[8*]C(F)(F)F', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1c2c(c3cc([16*])ccc31)CN(C)CC2', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c2c(c3cc([16*])ccc31)CN(C)CC2', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1 | {
"ESOL (logS)": -9.075270600000003,
"LogP": 5.148200000000004,
"Molecular Weight": 433.53300000000013,
"QED": 0.583924860522897
} | C24H23N3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)C(=O)c1ccccc1S2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)C(=O)c1ccccc1S2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1... |
NC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2)n1 | {
"ESOL (logS)": -6.0738968,
"LogP": 1.8227999999999998,
"Molecular Weight": 287.344,
"QED": 0.8225527018583375
} | C14H13N3O2S | ['[8*]CC(N)=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CC(N)=O', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1 | {
"ESOL (logS)": -11.436959200000004,
"LogP": 3.1057000000000015,
"Molecular Weight": 446.5110000000002,
"QED": 0.4012210899975402
} | C24H26N6O3 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1... |
CNC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12 | {
"ESOL (logS)": -9.704126200000003,
"LogP": 3.2425000000000015,
"Molecular Weight": 532.4760000000003,
"QED": 0.4821951957649702
} | C25H31Cl2N7O2 | ['[5*]NC', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ncc([14*])nc21', '[8*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl', '[5*]N1CC([C@H]2CCCN([5*])C2)C1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CCO', '[5*]N1CC([C@H]2CCCN([5*])C2)C1', ['4', '5']], ['[5*]N1CC([C@H]2CCCN([5*])C2)C1', '[9*]n1nc([14*])c2ncc([14*])nc21', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ncc([14*])nc21', ['6', '14']], ['[8*]C([8*])C', '[9*]n1nc([14*])c2ncc([14*])nc21', ['8', '9']], ['[... |
CCN(CC1CCOC1)C(=O)Nc1cccc(F)c1F | {
"ESOL (logS)": -6.163410200000001,
"LogP": 2.855100000000001,
"Molecular Weight": 284.306,
"QED": 0.9233928830783293
} | C14H18F2N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CC(C)N1C2COCC1CN(Cc1cccc(F)c1)C2 | {
"ESOL (logS)": -4.922933199999999,
"LogP": 2.1190999999999995,
"Molecular Weight": 278.371,
"QED": 0.8421071257316045
} | C16H23FN2O | ['[4*]C(C)C', '[5*]N1CC2COCC(C1)N2[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[4*]C(C)C', '[5*]N1CC2COCC(C1)N2[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC2COCC(C1)N2[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc(CCNCCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl | {
"ESOL (logS)": -12.562117400000004,
"LogP": 3.292400000000002,
"Molecular Weight": 479.0170000000002,
"QED": 0.4996991966768623
} | C25H35ClN2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', '[3*]OC', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', ['3', '16']], ['[3*]OC', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '... |
O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)C2CCCO2)cc1 | {
"ESOL (logS)": -7.1428100000000025,
"LogP": 2.8732000000000015,
"Molecular Weight": 342.3700000000002,
"QED": 0.8779271476830294
} | C19H19FN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', [... |
COCc1cc(C(=O)Nc2cnn(C)c2)ccc1F | {
"ESOL (logS)": -5.3357634,
"LogP": 1.9579,
"Molecular Weight": 263.272,
"QED": 0.916973640787986
} | C13H14FN3O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
COC[C@H](NC(C)=O)C(=O)NCc1ccc(N=C=S)cc1 | {
"ESOL (logS)": -7.212291,
"LogP": 1.1882000000000004,
"Molecular Weight": 307.375,
"QED": 0.5855903478332133
} | C14H17N3O3S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(N=C=S)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(N=C=S)cc1', ['8', '16']]] |
Br.Clc1cc2c(cc1Cl)CC(NCCN1CCCC1)CC2 | {
"ESOL (logS)": -7.637760800000004,
"LogP": 4.114000000000003,
"Molecular Weight": 394.1840000000003,
"QED": 0.8271753452870887
} | C16H23BrCl2N2 | ['Br', '[15*]C1CCc2cc(Cl)c(Cl)cc2C1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCc2cc(Cl)c(Cl)cc2C1', ['5', '15']]] |
O=S(=O)(NC1CCCCCC1)c1ccc(F)cc1Br | {
"ESOL (logS)": -6.294827600000001,
"LogP": 3.5893000000000024,
"Molecular Weight": 350.25299999999993,
"QED": 0.847194443761514
} | C13H17BrFNO2S | ['[12*]S(=O)(=O)c1ccc(F)cc1Br', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1Br', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
COCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -4.0992006000000005,
"LogP": -0.12775999999999982,
"Molecular Weight": 318.33700000000005,
"QED": 0.7222807078658441
} | C14H18N6O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[9*]n1nc(C)cc1C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']], ['[9*]n1nc(C)cc1C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['9', '14']]] |
O=C(Nc1ccncc1)c1ccccc1SCC1CCCO1 | {
"ESOL (logS)": -7.430492000000002,
"LogP": 3.605000000000002,
"Molecular Weight": 314.41000000000014,
"QED": 0.8567219762011513
} | C17H18N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)cn2O)n(CCS(C)(=O)=O)c1=O | {
"ESOL (logS)": -9.675953000000003,
"LogP": -3.2981999999999942,
"Molecular Weight": 776.7450000000001,
"QED": 0.045394658783203805
} | C24H28N10O14S3 | ['[10*]N1C(=O)[C@@H]([15*])[C@@H]1C', '[5*]N[5*]', '[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)O', '[1*]C([1*])=O', '[5*]NS(=O)(=O)n1nc([14*])n([9*])c1=O', '[14*]c1cc(=O)c(O)cn1O', '[8*]CCS(C)(=O)=O'] | [['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NS(=O)(=O)n1nc([14*])n([9*])c1=O', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C(=O)[C@@H]([15*])[C@@H]1C', ['1', '10']], ['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[5*]N[5*]', '[10*]N1C(=O)[C@@H]([15*])[C@@H... |
CC(=O)Nc1ccc([C@@H]2C3=C(NC4=NC(=O)NC(=O)[C@@H]42)C(=O)CC(C)(C)C3)cc1 | {
"ESOL (logS)": -4.648357200000001,
"LogP": 2.2394999999999996,
"Molecular Weight": 394.4310000000002,
"QED": 0.7112249148872042
} | C21H22N4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[15*][C@@H]1C2=C(NC3=NC(=O)NC(=O)[C@@H]31)C(=O)CC(C)(C)C2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[15*][C@@H]1C2=C(NC3=NC(=O)NC(=O)[C@@H]31)C(=O)CC(C)(C)C2', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COC(=O)C(NC(=O)c1cnc(C2CCCO2)s1)c1ccccc1 | {
"ESOL (logS)": -6.888110600000001,
"LogP": 2.6387,
"Molecular Weight": 346.408,
"QED": 0.842314415229224
} | C17H18N2O4S | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Cn1c(=O)c2cc(NC(=O)NCc3cccs3)cnc2n(C)c1=O | {
"ESOL (logS)": -4.2470828,
"LogP": 1.0154,
"Molecular Weight": 345.3840000000001,
"QED": 0.7402283271621817
} | C15H15N5O3S | ['[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[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*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(C)(C)OC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC(C)(C)C | {
"ESOL (logS)": -7.6202904,
"LogP": 1.7058000000000002,
"Molecular Weight": 352.5220000000001,
"QED": 0.40519418098398585
} | C14H28N2O4S2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H](N)C[4*]', '[11*]SS[11*]', '[1*]C(=O)[C@@H](N)C[4*]', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@@H](N)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H](N)C[4*]', '[11*]SS[11*]', ['4', '11']], ['[1*]C(=O)[C@@H](N)C[4*]', '[11*]SS[11*]', ['4', '11']]] |
Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1 | {
"ESOL (logS)": -12.073616200000004,
"LogP": 4.899220000000003,
"Molecular Weight": 507.5980000000002,
"QED": 0.2763393557839034
} | C29H29N7O2 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N(C)C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=[7*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([1... |
Cc1cc(C)n(-c2ccc(N3CCC(C(=O)NC4CC4)CC3)nn2)n1 | {
"ESOL (logS)": -5.566380400000001,
"LogP": 1.7741399999999998,
"Molecular Weight": 340.43100000000015,
"QED": 0.9179628466366306
} | C18H24N6O | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
CN(CCCNC(=O)c1cccc2nc3ccc4ccccc4c3nc12)CCCNC(=O)c1cccc2nc3ccc4ccccc4c3nc12 | {
"ESOL (logS)": -15.170511600000005,
"LogP": 7.057600000000007,
"Molecular Weight": 657.7780000000001,
"QED": 0.09202526336415831
} | C41H35N7O2 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2nc3ccc4ccccc4c3nc12', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2nc3ccc4ccccc4c3nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2nc3ccc4ccccc4c3nc12', ['6'... |
O=C1c2ccccc2C(=O)c2c1cc(N1CCN(c3ccccn3)CC1)c1nsnc21 | {
"ESOL (logS)": -5.451060800000001,
"LogP": 3.1883000000000017,
"Molecular Weight": 427.4890000000001,
"QED": 0.4280460869995999
} | C23H17N5O2S | ['[16*]c1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O', ['5', '16']]] |
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