smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)c1cc2c(nn1)CCN(C(=O)C1CCCc3ccccc31)C2 | {
"ESOL (logS)": -4.746783800000001,
"LogP": 2.5474000000000006,
"Molecular Weight": 336.439,
"QED": 0.8455908717835465
} | C20H24N4O | ['[5*]N(C)C', '[5*]N1CCc2nnc([14*])cc2C1', '[1*]C(=O)C1CCCc2ccccc21'] | [['[1*]C(=O)C1CCCc2ccccc21', '[5*]N1CCc2nnc([14*])cc2C1', ['1', '5']], ['[5*]N(C)C', '[5*]N1CCc2nnc([14*])cc2C1', ['5', '14']]] |
Cc1cc(C(=O)NCC(F)(F)F)c2ccc(F)cc2n1 | {
"ESOL (logS)": -4.7704982000000005,
"LogP": 2.974420000000001,
"Molecular Weight": 286.228,
"QED": 0.8623395462651668
} | C13H10F4N2O | ['[16*]c1cc(C)nc2cc(F)ccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12', ['6', '16']]] |
CCOc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)cc1.Cl | {
"ESOL (logS)": -8.5209499,
"LogP": 3.719770000000001,
"Molecular Weight": 401.854,
"QED": 0.3680468351563593
} | C19H20ClN5O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)N', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '... |
CN(C(=O)CN1CCc2sccc2C1)c1nc2ccccc2s1 | {
"ESOL (logS)": -5.9882644,
"LogP": 3.3789000000000016,
"Molecular Weight": 343.47700000000003,
"QED": 0.731413673442959
} | C17H17N3OS2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCc2sccc2C1', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2sccc2C1', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
Cc1c(-c2ccc(OC(C)C)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12 | {
"ESOL (logS)": -13.619923000000007,
"LogP": 7.022520000000007,
"Molecular Weight": 498.66700000000037,
"QED": 0.2692863646327185
} | C32H38N2O3 | ['[9*]n1c([14*])c(C)c2cc(O)ccc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1c([14*])c(C)c2cc(O)ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16... |
O=C1Nc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2C1=O | {
"ESOL (logS)": -4.3295792,
"LogP": 3.1839000000000004,
"Molecular Weight": 313.181,
"QED": 0.38030319600480866
} | C14H4F5NO2 | ['[16*]c1ccc2c(c1)C(=O)C(=O)N2', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[16*]c1ccc2c(c1)C(=O)C(=O)N2', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['16', '16']]] |
Cc1ccc(OCCC(=O)Nc2ccccc2N)cc1 | {
"ESOL (logS)": -6.766495000000001,
"LogP": 2.984820000000001,
"Molecular Weight": 270.33200000000005,
"QED": 0.8208534359619861
} | C16H18N2O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']]] |
COc1cc(-c2cccc(=O)n2-c2ccncc2)cc(OC)c1OC | {
"ESOL (logS)": -7.0847896000000015,
"LogP": 2.925300000000001,
"Molecular Weight": 338.3630000000001,
"QED": 0.7156699644239962
} | C19H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[9*]n1c([14*])cccc1=O', '[16*]c1ccncc1', '[3*]OC', '[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']], ['[9*]n1c([14*])cccc1=O', '[16*]c1ccncc1', ['9', '16']], ['[9*]n1c([14*])cccc1=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '1... |
COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)ccc1C | {
"ESOL (logS)": -8.483423,
"LogP": 2.733740000000001,
"Molecular Weight": 323.41400000000004,
"QED": 0.785912479038609
} | C16H21NO4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[12*]S(=O)(=O)c1cc(C)ccc1C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CCn1nnc2cc(C(=O)NC3C4CCOC4C3(C)C)ccc21 | {
"ESOL (logS)": -4.8697468,
"LogP": 1.9944999999999997,
"Molecular Weight": 314.38900000000007,
"QED": 0.9405314790523778
} | C17H22N4O2 | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']]] |
Cc1ccc(S(=O)(=O)NC(C)c2nnc3n2CCCCC3)c(C)c1 | {
"ESOL (logS)": -6.2408556000000015,
"LogP": 2.660840000000001,
"Molecular Weight": 348.4720000000002,
"QED": 0.9213862202249299
} | C17H24N4O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nnc2n1CCCCC2'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[4*]C([8*])C', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
COc1ccc(CCCC(=O)N2CCCC2)cc1N | {
"ESOL (logS)": -6.3027636000000005,
"LogP": 2.2225,
"Molecular Weight": 262.35299999999995,
"QED": 0.8277981696211607
} | C15H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C(=O)CCC[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
O=C(Cn1nnc2ccccc2c1=O)N1CCC(Nc2ccccc2)C1 | {
"ESOL (logS)": -5.4520778,
"LogP": 1.5044999999999993,
"Molecular Weight": 349.39400000000006,
"QED": 0.7721431288607051
} | C19H19N5O2 | ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)c1cc(Cl)ccc1O | {
"ESOL (logS)": -11.865718600000005,
"LogP": 6.579100000000005,
"Molecular Weight": 520.7880000000001,
"QED": 0.1579184148003095
} | C22H15BrClNO5S | ['[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc([N+](=O)[O-])c(O)c1', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[16*]c1cc(Cl)ccc1O'] | [['[4*]C[8*]', '[6*]C(=O)C(=[7*])S[11*]', ['4', '11']], ['[6*]C(=O)C(=[7*])S[11*]', '[16*]c1cc(Cl)ccc1O', ['6', '16']], ['[6*]C(=O)C(=[7*])S[11*]', '[7*]=Cc1ccc([N+](=O)[O-])c(O)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(=O)C(C)n1c(Cc2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -6.7073740000000015,
"LogP": 3.7771000000000026,
"Molecular Weight": 278.3550000000001,
"QED": 0.7276924711718651
} | C18H18N2O | ['[8*]C(C)C(C)=O', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C(C)C(C)=O', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCC(C)(C)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -8.4982264,
"LogP": 2.9407000000000005,
"Molecular Weight": 315.41700000000003,
"QED": 0.824641614660076
} | C18H25N3O2 | ['[4*]C(C)(C)CCC', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
Cc1ccccc1OCC(C)NC(=O)Cn1cncn1 | {
"ESOL (logS)": -6.3220474,
"LogP": 1.1702199999999998,
"Molecular Weight": 274.324,
"QED": 0.8582162405912972
} | C14H18N4O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(O)cc5O)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1 | {
"ESOL (logS)": -13.834196600000002,
"LogP": 5.539300000000004,
"Molecular Weight": 649.7479999999998,
"QED": 0.13037132704674684
} | C37H39N5O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1O', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1'... |
CC(C)(CO)NC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 | {
"ESOL (logS)": -7.767776400000002,
"LogP": 2.4361000000000006,
"Molecular Weight": 421.4570000000003,
"QED": 0.6287198850545914
} | C22H23N5O4 | ['[4*]C(C)(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[9*]n1ncc([16*])c1[14*]', '[14*]c1ccnc([14*])n1', ['9', '14']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ... |
Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4CCF)n2)cc1CN1C[C@H](O)CO1 | {
"ESOL (logS)": -10.946206400000005,
"LogP": 3.3393200000000016,
"Molecular Weight": 505.55400000000037,
"QED": 0.3334873087151402
} | C26H28FN7O3 | ['[9*]n1cc([16*])c(C)n1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[9*]n1cc([16*])c2cc([16*])ccc21', '[6*]C([6*])=O', '[15*]C1CC1', '[8*]CCF', '[8*]CN1C[C@H](O)CO1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])c2cc([16*])ccc21', ['5', '16']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cc([16*])ccc21', ['6', '16']], ['[8*]CCF', '[9*]n1cc([16*])c2cc([16*])ccc21', ['8', '9']], ['[8*]CN1C[C@H](O)CO1', '[9*]n1... |
Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCCCNC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1 | {
"ESOL (logS)": -11.491760800000002,
"LogP": 2.8041400000000003,
"Molecular Weight": 528.5730000000003,
"QED": 0.17263026687158134
} | C27H28N8O4 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]... |
COc1ccc(-c2nn(-c3ccc(F)cc3F)cc2CO)cc1 | {
"ESOL (logS)": -6.521695400000001,
"LogP": 3.3184000000000013,
"Molecular Weight": 316.3070000000001,
"QED": 0.8030494411726222
} | C17H14F2N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(F)cc1F', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(F)cc1F', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1c(-c2ccc(F)cc2)[n+]([O-])c(-c2ccc(F)cc2)c(C)[n+]1[O-] | {
"ESOL (logS)": -5.228508800000001,
"LogP": 3.1824400000000015,
"Molecular Weight": 328.31800000000004,
"QED": 0.5357874639095349
} | C18H14F2N2O2 | ['[14*]c1c(C)[n+]([O-])c(C)c([14*])[n+]1[O-]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[14*]c1c(C)[n+]([O-])c(C)c([14*])[n+]1[O-]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1c(C)[n+]([O-])c(C)c([14*])[n+]1[O-]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(NC(=O)C(C)Oc2ccccc2N)cc1 | {
"ESOL (logS)": -6.6097942,
"LogP": 2.6834,
"Molecular Weight": 286.331,
"QED": 0.8287577229577934
} | C16H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1 | {
"ESOL (logS)": -13.958672000000004,
"LogP": 5.517200000000004,
"Molecular Weight": 650.7800000000001,
"QED": 0.1420328573084451
} | C37H42N6O5 | ['[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]... |
CC(NC1=NCCO1)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.1504145999999995,
"LogP": 1.6316,
"Molecular Weight": 235.24300000000002,
"QED": 0.6377213943508069
} | C11H13N3O3 | ['[4*]C([8*])C', '[5*]NC1=NCCO1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[4*]C([8*])C', '[5*]NC1=NCCO1', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']]] |
Cc1cccc(-c2n[nH]c(=S)n2N)c1 | {
"ESOL (logS)": -2.4897421,
"LogP": 1.6299099999999997,
"Molecular Weight": 206.27400000000003,
"QED": 0.5504364264610754
} | C9H10N4S | ['[16*]c1cccc(C)c1', '[14*]c1n[nH]c(=S)n1N'] | [['[14*]c1n[nH]c(=S)n1N', '[16*]c1cccc(C)c1', ['14', '16']]] |
Cc1cc2c(cc1C(=O)N1CCC(N(C)CCc3ccccc3)CC1)CCC(=O)N2.O=C(O)C(=O)O | {
"ESOL (logS)": -7.857655800000001,
"LogP": 2.81442,
"Molecular Weight": 495.57600000000025,
"QED": 0.5444830178023677
} | C27H33N3O6 | ['[16*]c1cc2c(cc1C)NC(=O)CC2', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1C)NC(=O)CC2', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(COc1ccc(Br)cc1CO)Nc1ccccc1 | {
"ESOL (logS)": -7.158454000000001,
"LogP": 2.9589000000000008,
"Molecular Weight": 336.185,
"QED": 0.8826149865569076
} | C15H14BrNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', '[8*]CO', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[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(Br)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CO', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']]] |
O=C(Nc1ccccc1OCC1CC1)c1cnc2ccccn2c1=O | {
"ESOL (logS)": -6.9466786,
"LogP": 2.7356000000000007,
"Molecular Weight": 335.363,
"QED": 0.7780079246953591
} | C19H17N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1nc(C#Cc2ccc(N3CCCC3C)nc2)cs1 | {
"ESOL (logS)": -4.111142600000001,
"LogP": 3.2350200000000022,
"Molecular Weight": 283.3999999999999,
"QED": 0.7524107515997844
} | C16H17N3S | ['[14*]c1ccc(C#Cc2csc(C)n2)cn1', '[5*]N1CCCC1C'] | [['[5*]N1CCCC1C', '[14*]c1ccc(C#Cc2csc(C)n2)cn1', ['5', '14']]] |
CCC=CCOC(=O)c1ccc(N2CCNC2=O)cc1 | {
"ESOL (logS)": -6.450480000000001,
"LogP": 2.339200000000001,
"Molecular Weight": 274.32,
"QED": 0.6619905856625165
} | C15H18N2O3 | ['[7*]=CCC', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=CCC', '[4*]CC=[7*]', ['7', '7']], ['[10*]N1CCNC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1ccc(/C=C/C(=O)c2coc3cc(F)c(O)cc23)cc1 | {
"ESOL (logS)": -7.041021200000001,
"LogP": 4.182200000000003,
"Molecular Weight": 312.296,
"QED": 0.5796736611619314
} | C18H13FO4 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1coc2cc(F)c(O)cc12'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1coc2cc(F)c(O)cc12', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
COc1ccnc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1 | {
"ESOL (logS)": -7.389786,
"LogP": 2.1198999999999995,
"Molecular Weight": 339.39500000000004,
"QED": 0.8749775777026446
} | C19H21N3O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[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', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)(C)NC(=O)Cc1ccc(C)cc1 | {
"ESOL (logS)": -5.818495200000001,
"LogP": 2.842320000000001,
"Molecular Weight": 219.32799999999997,
"QED": 0.828589605081874
} | C14H21NO | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COCC(C)NC(=O)Cn1cccc2cc(C(F)F)nc1-2 | {
"ESOL (logS)": -7.1015489999999994,
"LogP": 2.076599999999999,
"Molecular Weight": 297.30500000000006,
"QED": 0.8878490674096919
} | C14H17F2N3O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cccc2cc([14*])nc1-2', '[8*]C(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cccc2cc([14*])nc1-2', ['8', '9']], ['[8*]C(F)F', '[9*]n1cccc2cc([14*])nc1-2', ['8', '14']]] |
CC(C)N1CC(C(=O)Oc2ccccc2Br)CC1=O | {
"ESOL (logS)": -5.529560000000001,
"LogP": 2.6114000000000006,
"Molecular Weight": 326.1900000000001,
"QED": 0.6335948339434309
} | C14H16BrNO3 | ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
COCc1ccccc1CNC(=O)c1cnn(C)c1 | {
"ESOL (logS)": -5.7605108,
"LogP": 1.4965,
"Molecular Weight": 259.30899999999997,
"QED": 0.8848822786704769
} | C14H17N3O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CNC(=O)CCc1cc(C)nc(C2CCN(CC(=O)N(C)C)CC2)c1 | {
"ESOL (logS)": -6.9399636000000005,
"LogP": 1.3362200000000004,
"Molecular Weight": 346.47500000000014,
"QED": 0.8440658339051629
} | C19H30N4O2 | ['[5*]NC', '[1*]C(=O)CC[8*]', '[14*]c1cc([16*])cc(C)n1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cc([16*])cc(C)n1', ['8', '16']], ['[14*]c1cc([16*])cc(C)n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CN(CCCNC(=O)c1cc(F)cc2[nH]cnc12)c1ccccc1 | {
"ESOL (logS)": -7.837254000000001,
"LogP": 2.9583000000000013,
"Molecular Weight": 326.37500000000006,
"QED": 0.6847464920657557
} | C18H19FN4O | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12', '[16*]c1ccccc1'] | [['[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']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12', ['6', '16']]] |
Cc1ccc(NC(=O)Cn2cnnn2)cc1NC(=O)c1ccncc1 | {
"ESOL (logS)": -5.8360642,
"LogP": 1.2675199999999995,
"Molecular Weight": 337.3430000000001,
"QED": 0.7243232296517176
} | C16H15N7O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']]] |
N#Cc1ccc(CSc2nnc(NC(=O)CCc3nc(O)c4ccccc4n3)s2)cc1 | {
"ESOL (logS)": -9.545878000000002,
"LogP": 3.9221800000000018,
"Molecular Weight": 448.53300000000013,
"QED": 0.3218744026213184
} | C21H16N6O2S2 | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc(O)c2ccccc2n1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(O)c2ccccc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
COc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1-c1nc(C)no1 | {
"ESOL (logS)": -5.457406000000001,
"LogP": 2.71002,
"Molecular Weight": 357.7570000000002,
"QED": 0.6049713599804047
} | C16H12ClN5O3 | ['[3*]OC', '[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', '[16*]c1ccc(Cl)cc1', '[14*]c1nc(C)no1'] | [['[3*]OC', '[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', ['3', '14']], ['[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1nc(C)no1', '[14*]c1cc(=O)n2nc([14*])c([16*])c2[nH]1', ['14', '16']]] |
Cc1cc(C(=O)N2CCC(CC(N)=O)CC2)c(C)n1-c1nccs1 | {
"ESOL (logS)": -5.9873184,
"LogP": 2.2782400000000003,
"Molecular Weight": 346.456,
"QED": 0.9219536398191629
} | C17H22N4O2S | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(N)=O', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1c(C)cc([16*])c1C', '[14*]c1nccs1', ['9', '14']]] |
CS(=O)(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.2225604000000025,
"LogP": 3.9928000000000035,
"Molecular Weight": 360.8220000000001,
"QED": 0.7031228143427679
} | C17H13ClN2O3S | ['[14*]c1ncc(S(C)(=O)=O)c([14*])n1', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[14*]c1ncc(S(C)(=O)=O)c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[14*]c1ncc(S(C)(=O)=O)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccc(-c2nc[nH]n2)cc1 | {
"ESOL (logS)": -5.464128600000002,
"LogP": 0.16510000000000274,
"Molecular Weight": 357.43800000000005,
"QED": 0.7943428972450047
} | C18H25N6O2+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[5*]N1C[C@@H]([NH3+])C[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([NH3+])C[C@H]1[13*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([NH3+])C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6'... |
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC3COCC3C2)CC1 | {
"ESOL (logS)": -8.733792800000003,
"LogP": 4.535400000000004,
"Molecular Weight": 549.4340000000001,
"QED": 0.5168929818110858
} | C22H24F9N3O3 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CC2COCC2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CC2COCC2C1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '1... |
CN(C)CCNC(=O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12 | {
"ESOL (logS)": -8.304933600000002,
"LogP": 4.346400000000004,
"Molecular Weight": 369.46800000000013,
"QED": 0.5689171416672493
} | C24H23N3O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
CNc1cc(C(=O)N(C)Cc2nc(C)cs2)c2ccccc2n1 | {
"ESOL (logS)": -6.515415600000002,
"LogP": 3.313620000000002,
"Molecular Weight": 326.425,
"QED": 0.7989293510770181
} | C17H18N4OS | ['[5*]NC', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC', '[14*]c1cc([16*])c2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
COc1ccccc1C(C)(C)NCC(=O)NCC1CCC1 | {
"ESOL (logS)": -8.0253294,
"LogP": 2.4362000000000004,
"Molecular Weight": 290.4070000000001,
"QED": 0.810705507268701
} | C17H26N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])(C)C', '[16*]c1ccccc1[16*]', ['8', '16']... |
C=C1c2cccc(Cl)c2N=C2CCCCCN12 | {
"ESOL (logS)": -3.902883200000001,
"LogP": 4.230300000000003,
"Molecular Weight": 246.74099999999993,
"QED": 0.6689303796078442
} | C14H15ClN2 | ['C=C1c2cccc(Cl)c2N=C2CCCCCN12'] | [] |
C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1C | {
"ESOL (logS)": -7.3737862,
"LogP": 2.35914,
"Molecular Weight": 344.44000000000005,
"QED": 0.47687719604471873
} | C17H20N4O2S | ['[8*]CC=C', '[9*]n1c(N)cc(=O)nc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[8*]CC=C', '[9*]n1c(N)cc(=O)nc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c(N)cc(=O)nc1[14*]', ['11', '14']]] |
CCn1cc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)n1 | {
"ESOL (logS)": -7.395353800000002,
"LogP": 3.4341200000000027,
"Molecular Weight": 315.46100000000007,
"QED": 0.9045944309864996
} | C19H29N3O | ['[8*]CC', '[9*]n1cc([16*])c(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']], ['[4*]C[8*]', '[9*]n1cc([16*])c(C)n1', ['8', '16']]] |
CCc1nnc2c(NCCOC)nc3ccccc3n12 | {
"ESOL (logS)": -5.956074800000001,
"LogP": 1.8981999999999999,
"Molecular Weight": 271.324,
"QED": 0.717959365234515
} | C14H17N5O | ['[8*]CC', '[14*]c1nc2ccccc2n2c([14*])nnc12', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2n2c([14*])nnc12', ['5', '14']], ['[8*]CC', '[14*]c1nc2ccccc2n2c([14*])nnc12', ['8', '14']]] |
CCC(c1nc2ccccc2[nH]1)N(C(=O)C1=NNC(=O)CC1)c1ccccc1 | {
"ESOL (logS)": -7.558994400000002,
"LogP": 3.313200000000002,
"Molecular Weight": 375.43200000000013,
"QED": 0.7167102875097393
} | C21H21N5O2 | ['[4*]C([8*])CC', '[14*]c1nc2ccccc2[nH]1', '[5*]N([5*])[5*]', '[1*]C(=O)C1=NNC(=O)CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=NNC(=O)CC1', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C([8*])CC', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=C(NCC(O)(c1cccs1)C1CC1)Nc1cccs1 | {
"ESOL (logS)": -7.024460600000001,
"LogP": 3.228900000000001,
"Molecular Weight": 308.428,
"QED": 0.7939248095416022
} | C14H16N2O2S2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])([8*])O', '[14*]c1cccs1', '[15*]C1CC1', '[5*]N[5*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccs1', ['5', '14']], ['[4*]CC([8*])([8*])O', '[14*]c1cccs1', ['8', '14']], ['[4*]CC([8*])([8*])O', '[15*]C1CC1', ['8', '15']]] |
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -24.405373,
"LogP": 4.990000000000004,
"Molecular Weight": 760.9150000000002,
"QED": 0.07865944692920854
} | C38H64O15 | ['[4*]CCCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H]([15*])[C@@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@... |
Cc1noc(COC(=O)c2ccc(CN3CCCC3=O)cc2)n1 | {
"ESOL (logS)": -6.2692144,
"LogP": 1.8574199999999998,
"Molecular Weight": 315.329,
"QED": 0.7828671096238087
} | C16H17N3O4 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(Oc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(=O)O | {
"ESOL (logS)": -8.944108600000002,
"LogP": 4.1654000000000035,
"Molecular Weight": 382.24300000000005,
"QED": 0.7866401734501508
} | C18H17Cl2NO4 | ['[4*]C(C)(C)C(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C2Nc3ccccc3C(=O)N2CC2CCCO2)s1 | {
"ESOL (logS)": -6.161582000000002,
"LogP": 3.8020200000000024,
"Molecular Weight": 328.43700000000007,
"QED": 0.9315718657188432
} | C18H20N2O2S | ['[14*]c1ccc(C)s1', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1ccc(C)s1', ['13', '14']]] |
Cc1nc(NCc2ccc(Cl)cc2)nc(C(F)F)n1 | {
"ESOL (logS)": -6.366487000000001,
"LogP": 3.3831200000000017,
"Molecular Weight": 284.697,
"QED": 0.934923476006493
} | C12H11ClF2N4 | ['[14*]c1nc([14*])nc(C)n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[8*]C(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(C)n1', ['5', '14']], ['[8*]C(F)F', '[14*]c1nc([14*])nc(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccccc1 | {
"ESOL (logS)": -7.7025056,
"LogP": 2.2163000000000004,
"Molecular Weight": 369.39300000000003,
"QED": 0.8488574705799213
} | C16H17F2N3O3S | ['[5*]N([5*])S(=O)(=O)N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])S(=O)(=O)N(C)C', ['4', '5']], ['[5*]N([5*])S(=O)(=O)N(C)C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
CC(C)c1csc2nc(COCC(F)(F)F)[nH]c(=O)c12 | {
"ESOL (logS)": -6.3768628000000005,
"LogP": 3.1869000000000014,
"Molecular Weight": 306.30899999999997,
"QED": 0.9435591428931213
} | C12H13F3N2O2S | ['[8*]C(C)C', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nc2scc([16*])c2c(=O)[nH]1', ['8', '16']]] |
O=C(Nc1ccc2c(c1)CCC2)[C@@H](Cc1ccccc1)n1cnnn1 | {
"ESOL (logS)": -6.839158000000001,
"LogP": 2.5843000000000007,
"Molecular Weight": 333.395,
"QED": 0.778773306900997
} | C19H19N5O | ['[1*]C(=O)[C@H]([8*])C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', '[16*]c1ccccc1', '[9*]n1cnnn1'] | [['[1*]C(=O)[C@H]([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[1*]C(=O)[C@H]([8*])C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)[C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1cccc(OCCN2CCN(Cc3cscn3)CC2)c1 | {
"ESOL (logS)": -7.3135036,
"LogP": 2.21138,
"Molecular Weight": 328.44100000000003,
"QED": 0.8136533023783439
} | C17H20N4OS | ['[16*]c1cccc(C#N)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cscn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
Cc1ncc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 | {
"ESOL (logS)": -2.9475924000000013,
"LogP": -0.17597999999999936,
"Molecular Weight": 429.4290000000002,
"QED": 0.3995623491964584
} | C21H23N3O7 | ['[15*][C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cnc(C)c4O)C[C@H]3C[C@@H]12', '[5*]N(C)C'] | [['[5*]N(C)C', '[15*][C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cnc(C)c4O)C[C@H]3C[C@@H]12', ['5', '15']]] |
O=C(NC1CCCC1c1ccccc1C(F)(F)F)C1COCCO1 | {
"ESOL (logS)": -5.734792000000002,
"LogP": 2.873100000000001,
"Molecular Weight": 343.3450000000002,
"QED": 0.9180498792549718
} | C17H20F3NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1[15*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[13*]C1COCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[13*]C1COCCO1', ['6', '13']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[15*]C1CCCC1[15*]', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CNCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cnn5ccccc45)n3)c(OC)c2)CC1 | {
"ESOL (logS)": -8.942244600000002,
"LogP": 2.5506,
"Molecular Weight": 490.5430000000003,
"QED": 0.4078773973157646
} | C25H27FN8O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[16*]c1cnn2ccccc12', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1',... |
COc1cccc(C(=O)O/N=C(\N)c2ccc(C)cc2)c1 | {
"ESOL (logS)": -5.7957326,
"LogP": 2.4809200000000002,
"Molecular Weight": 284.315,
"QED": 0.4049360296405581
} | C16H16N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccc(C)cc1', ['1', '3']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCc1cccc2c(C(=O)COC(=O)c3cccc(S(=O)(=O)N(C)C4CCCCC4)c3)c[nH]c12 | {
"ESOL (logS)": -11.331748400000006,
"LogP": 4.723200000000005,
"Molecular Weight": 482.60200000000026,
"QED": 0.3700565889941001
} | C26H30N2O5S | ['[8*]CC', '[16*]c1c[nH]c2c([16*])cccc12', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CC([6*])=O', '[16*]c1c[nH]c2c([16*])cccc12', ['6', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['... |
CCCc1nnc(CSc2nnc(-c3ccc(Cl)cc3)o2)o1 | {
"ESOL (logS)": -8.437398800000002,
"LogP": 4.017800000000003,
"Molecular Weight": 336.8040000000001,
"QED": 0.6288759782835285
} | C14H13ClN4O2S | ['[8*]CCC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CN(Cc1ccccc1)C(=O)c1ccc2c(c1)C(=O)c1cnccc1-2 | {
"ESOL (logS)": -6.143976200000001,
"LogP": 3.5652000000000017,
"Molecular Weight": 328.371,
"QED": 0.5776031047996683
} | C21H16N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(=O)c1cnccc1-2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(=O)c1cnccc1-2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N1CCN(C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 | {
"ESOL (logS)": -3.6597564000000005,
"LogP": 1.0316999999999998,
"Molecular Weight": 336.4170000000002,
"QED": 0.8441775657380957
} | C15H20N4O3S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C(N)=O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']]] |
O=C(Cn1nnc2ccccc2c1=O)NC1Cc2ccccc2C1 | {
"ESOL (logS)": -4.3274954,
"LogP": 1.0750999999999993,
"Molecular Weight": 320.3520000000001,
"QED": 0.783146388251208
} | C18H16N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', '[5*]N[5*]', '[15*]C1Cc2ccccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1Cc2ccccc2C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.Cl | {
"ESOL (logS)": -7.7772902,
"LogP": 3.443800000000001,
"Molecular Weight": 439.9510000000001,
"QED": 0.4903981626885349
} | C22H26ClN7O | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', '[9*]n1nc([14*])c2c(N)ncnc21', '[8*]C[8*]', '[15*]C1CCNCC1', 'Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[14*]c1ccc2cc([16*])ccc2n1', ['14', '16']]] |
CNc1nccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1 | {
"ESOL (logS)": -8.688531800000002,
"LogP": 3.8385000000000025,
"Molecular Weight": 427.4640000000001,
"QED": 0.42862219362735343
} | C24H21N5O3 | ['[5*]NC', '[14*]c1ccnc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]NC', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1ccnc([14*... |
O=C(Nc1ccccc1SCC(F)(F)F)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -6.572961000000001,
"LogP": 3.281600000000002,
"Molecular Weight": 328.31499999999994,
"QED": 0.8468457631938788
} | C14H11F3N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CC(F)(F)F', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COc1cc(-c2nc3sc(-c4ccc(Cl)cc4)cn3n2)cc(OC)c1OC | {
"ESOL (logS)": -8.596145000000003,
"LogP": 4.804000000000004,
"Molecular Weight": 401.87500000000017,
"QED": 0.480239984968365
} | C19H16ClN3O3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1nc2sc([14*])cn2n1', '[16*]c1ccc(Cl)cc1', '[3*]OC', '[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']], ['[14*]c1nc2sc([14*])cn2n1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']], ['[14*]c1nc2sc([14*])cn2n1', '[16*]c1ccc(Cl)cc1'... |
O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1 | {
"ESOL (logS)": -7.979311800000002,
"LogP": 4.569200000000003,
"Molecular Weight": 424.30900000000014,
"QED": 0.6134577113146452
} | C18H15Cl2N3O3S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1 | {
"ESOL (logS)": -11.521730000000005,
"LogP": 5.609500000000005,
"Molecular Weight": 444.47500000000014,
"QED": 0.27121195597989295
} | C25H25N4O2P | ['[4*]CC', '[3*]OP(=O)(C[8*])c1ccccc1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1cccc(N)c1'] | [['[3*]OP(=O)(C[8*])c1ccccc1', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[3*]OP(=O)(C[8*])c1ccccc1', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1cccc(N)c1', ['14', '16']]] |
Cc1cc(C)nc(NC2=NCN(Cc3ccccc3)CN2Cc2ccccc2)n1 | {
"ESOL (logS)": -7.864752800000002,
"LogP": 3.7943400000000027,
"Molecular Weight": 386.50300000000016,
"QED": 0.7229132107030731
} | C23H26N6 | ['[14*]c1nc(C)cc(C)n1', '[5*]NC1=NCN([5*])CN1[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC1=NCN([5*])CN1[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC1=NCN([5*])CN1[5*]', ['4', '5']], ['[5*]NC1=NCN([5*])CN1[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Ic1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1 | {
"ESOL (logS)": -7.983053600000003,
"LogP": 4.404700000000002,
"Molecular Weight": 452.2730000000003,
"QED": 0.43218506410903423
} | C17H13IN2O3S | ['[16*]c1ccccc1I', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1I', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
COCCN1CCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)CC1 | {
"ESOL (logS)": -7.9940644,
"LogP": 1.7061999999999997,
"Molecular Weight": 380.83200000000016,
"QED": 0.7227424200715993
} | C17H21ClN4O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cncc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1... |
Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CCO)CCO | {
"ESOL (logS)": -7.317034400000001,
"LogP": 0.06812000000000007,
"Molecular Weight": 329.37400000000014,
"QED": 0.5813638945753099
} | C14H19NO6S | ['[7*]=Cc1ccc(C)c(S([12*])(=O)=O)c1', '[7*]=CC(=O)O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1ccc(C)c(S([12*])(=O)=O)c1', ['5', '12']], ['[7*]=Cc1ccc(C)c(S([12*])(=O)=O)c1', '[7*]=CC(=O)O', ['7', '7']]] |
Cn1cnc2cc(-c3cccc(S(=O)(=O)NC4CC4)c3)nc(NC3CC3)c2c1=O | {
"ESOL (logS)": -7.503834400000001,
"LogP": 2.0104999999999995,
"Molecular Weight": 411.48700000000025,
"QED": 0.642761926721339
} | C20H21N5O3S | ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['14', '16']]] |
CC1(C)Oc2cc(OC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2CC1O | {
"ESOL (logS)": -7.808386600000005,
"LogP": 4.555400000000005,
"Molecular Weight": 419.43300000000016,
"QED": 0.288159333891279
} | C24H21NO6 | ['[16*]c1ccc2c(c1)OC(C)(C)C(O)C2', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OC(C)(C)C(O)C2', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([N+](=O)[O-])c1', ['16', '16']]] |
O=C(CCN(CCO)CCO)c1ccsc1 | {
"ESOL (logS)": -7.1893586,
"LogP": 0.6074999999999997,
"Molecular Weight": 243.328,
"QED": 0.6566862054518032
} | C11H17NO3S | ['[4*]CCC([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO', '[16*]c1ccsc1'] | [['[4*]CCC([6*])=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])c4cccnc4c3O)CC2)cc1 | {
"ESOL (logS)": -7.981374400000001,
"LogP": 2.2633,
"Molecular Weight": 473.4670000000002,
"QED": 0.4181415313476922
} | C20H19N5O7S | ['[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cc([N+](=O)[O-])c2cccnc2c1O'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cc([N+](=O)[O-])c2cccnc2c1O', ['8', '16']]] |
COC(=O)CCCNC(=O)c1csc(NC(C)=O)n1 | {
"ESOL (logS)": -6.01525,
"LogP": 0.7844999999999999,
"Molecular Weight": 285.32500000000005,
"QED": 0.5944860755654372
} | C11H15N3O4S | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
Cc1cccc(N2CCN(C(C)C(=O)NC3CC3)CC2)c1C | {
"ESOL (logS)": -5.723191000000001,
"LogP": 2.0925399999999996,
"Molecular Weight": 301.43400000000014,
"QED": 0.9248359397434138
} | C18H27N3O | ['[16*]c1cccc(C)c1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCn1nc(C)c(CN2CCN(C(=O)c3ccc(C)s3)CC2)c1C | {
"ESOL (logS)": -6.412388800000001,
"LogP": 2.847760000000001,
"Molecular Weight": 346.5000000000001,
"QED": 0.8547337060026419
} | C18H26N4OS | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NCCc3ccc(OCC(=O)O)cc3)cc21 | {
"ESOL (logS)": -11.4010046,
"LogP": 2.575199999999999,
"Molecular Weight": 526.5530000000003,
"QED": 0.21705157449242302
} | C28H26N6O5 | ['[14*]c1nc2ccc([16*])cc2n1C', '[8*]C[8*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[6*]C(N)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2n1C', ['6', '16']], ['[8*]C[8*]', '[1... |
O=C(O)c1cc(F)cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1 | {
"ESOL (logS)": -10.349067000000005,
"LogP": 5.668300000000005,
"Molecular Weight": 445.4900000000003,
"QED": 0.5310469945225599
} | C27H24FNO4 | ['[6*]C(=O)O', '[16*]c1cc([16*])cc(F)c1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[10*]N1Cc2cc([16*])ccc2C1=O', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[10*]N1Cc2cc([16*])ccc2C1=O', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1Cc2cc([16*])ccc2C1=O', '[15*]C1CCCC1', ['10', '15']], ['[16*]c1cc([16*])cc(F)c1', '[16*]c1cccc([16*])c1... |
CN1CCN(C(=O)CCSc2ccccn2)C(c2ccccc2)C1 | {
"ESOL (logS)": -7.333009000000001,
"LogP": 3.0791000000000013,
"Molecular Weight": 341.4800000000001,
"QED": 0.7833108390221031
} | C19H23N3OS | ['[5*]N1CCN(C)CC1[13*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCN(C)CC1[13*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']], ['[5*]N1CCN(C)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1cccc(N=Nc2c(O)nc(O)c(C#N)c2C)c1 | {
"ESOL (logS)": -4.5952448000000015,
"LogP": 3.396720000000002,
"Molecular Weight": 268.276,
"QED": 0.8145456025870105
} | C14H12N4O2 | ['Cc1cccc(N=Nc2c(O)nc(O)c(C#N)c2C)c1'] | [] |
CCOC1CCCN(C(=O)c2cc(C)ccc2F)C1 | {
"ESOL (logS)": -5.321422200000001,
"LogP": 2.775220000000001,
"Molecular Weight": 265.32800000000003,
"QED": 0.84073436345729
} | C15H20FNO2 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1F', ['6', '16']]] |
CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(F)ccc3N2)C(=O)N1Cc1ccc(F)cc1 | {
"ESOL (logS)": -7.146110400000003,
"LogP": 4.274600000000003,
"Molecular Weight": 460.5020000000002,
"QED": 0.7143543377941431
} | C23H22F2N2O4S | ['[8*]C(C)(C)C', '[10*]N1C(=O)C(C2=CS(=O)(=O)c3cc(F)ccc3N2)=C(O)[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[10*]N1C(=O)C(C2=CS(=O)(=O)c3cc(F)ccc3N2)=C(O)[C@@H]1[13*]', ['8', '10']], ['[8*]C(C)(C)C', '[10*]N1C(=O)C(C2=CS(=O)(=O)c3cc(F)ccc3N2)=C(O)[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)(C)OC[C@@H]1NC(c2ccc(Br)cc2)=Nc2nc3ccccn3c2C1=O | {
"ESOL (logS)": -6.9454008000000025,
"LogP": 4.144700000000003,
"Molecular Weight": 441.3290000000001,
"QED": 0.6635490766517229
} | C21H21BrN4O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1NC(c2ccc(Br)cc2)=Nc2nc3ccccn3c2C1=O'] | [['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1NC(c2ccc(Br)cc2)=Nc2nc3ccccn3c2C1=O', ['8', '13']]] |
O=S1(=O)c2cccc3cccc(c23)N1CC(O)CN1CCOCC1 | {
"ESOL (logS)": -5.220436800000002,
"LogP": 1.0415999999999999,
"Molecular Weight": 348.4240000000002,
"QED": 0.8940843950378131
} | C17H20N2O4S | ['[5*]N1c2cccc3cccc(c23)S1(=O)=O', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1'] | [['[4*]CC(O)C[4*]', '[5*]N1c2cccc3cccc(c23)S1(=O)=O', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCc3ccccc3)c2)[nH]1 | {
"ESOL (logS)": -10.694195800000003,
"LogP": 5.6543000000000045,
"Molecular Weight": 404.5140000000001,
"QED": 0.39066735965401933
} | C23H21FN4S | ['[11*]SC', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[14*]c1nc([14*])c([14*])[nH]1', ['11', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1cc([16*])... |
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