smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc2cnnc(Nc3ccc(Cl)cc3F)c2cc1OC | {
"ESOL (logS)": -7.108603000000002,
"LogP": 4.183100000000002,
"Molecular Weight": 333.7500000000001,
"QED": 0.7757387424369416
} | C16H13ClFN3O2 | ['[3*]OC', '[14*]c1nncc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', '[3*]OC'] | [['[3*]OC', '[14*]c1nncc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1nncc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1nncc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']]] |
CN1CCN(Cc2cn(C(=O)c3ccccc3Br)c3ccc(F)cc23)CC1 | {
"ESOL (logS)": -6.970634200000002,
"LogP": 3.9788000000000032,
"Molecular Weight": 430.32100000000014,
"QED": 0.6296926341436099
} | C21H21BrFN3O | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[6*]C(=O)n1cc([16*])c2cc(F)ccc21', '[16*]c1ccccc1Br'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[6*]C(=O)n1cc([16*])c2cc(F)ccc21', '[16*]c1ccccc1Br', ['6', '16']], ['[4*]C[8*]', '[6*]C(=O)n1cc([16*])c2cc(F)ccc21', ['8', '16']]] |
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccsc3)cc2)C(=O)O)CCCC1 | {
"ESOL (logS)": -11.312369600000004,
"LogP": 3.9104000000000028,
"Molecular Weight": 474.6480000000003,
"QED": 0.414543483782893
} | C24H30N2O4S2 | ['[1*]C(=O)[C@@H](S)C(C)C', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[16*]c1ccsc1'] | [['[1*]C(=O)[C@@H](S)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16'... |
COCCN(Cc1ccc(C#N)cc1)C(=O)c1ccccn1 | {
"ESOL (logS)": -7.2596308,
"LogP": 2.2420800000000005,
"Molecular Weight": 295.342,
"QED": 0.8194510062458006
} | C17H17N3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(=O)N1CCCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -4.178904600000001,
"LogP": 1.7057999999999998,
"Molecular Weight": 330.3630000000001,
"QED": 0.8421258064131162
} | C17H19FN4O2 | ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4cccc(F)c4[nH]3)s2)cc1 | {
"ESOL (logS)": -8.994778400000001,
"LogP": 4.071900000000002,
"Molecular Weight": 442.4970000000001,
"QED": 0.3451298682827814
} | C20H15FN4O3S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cccc(F)c2[nH]1', ['8', '14']], ['[11*]S[11*]',... |
CC(Nc1ccc(F)c(Cl)c1)C(=O)N1CCOCC1 | {
"ESOL (logS)": -4.9208798,
"LogP": 2.1383,
"Molecular Weight": 286.73400000000004,
"QED": 0.9255313654318825
} | C13H16ClFN2O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
COc1ccc(CC(=O)Nc2ncccc2CO)cc1 | {
"ESOL (logS)": -5.9434157999999995,
"LogP": 1.7636999999999998,
"Molecular Weight": 272.304,
"QED": 0.8697459322405249
} | C15H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CO', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COc1cccc(CNc2nc(-c3ccccc3F)no2)c1 | {
"ESOL (logS)": -7.202423000000001,
"LogP": 3.4964000000000013,
"Molecular Weight": 299.30500000000006,
"QED": 0.7810676568312093
} | C16H14FN3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1F'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
O=C(Oc1cccc(Br)c1)c1cccnc1 | {
"ESOL (logS)": -4.776130000000001,
"LogP": 3.0633000000000017,
"Molecular Weight": 278.10499999999996,
"QED": 0.6256847003217171
} | C12H8BrNO2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc(Br)c1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CC(C)NC(=O)CN1CCN(CC(O)CN2CCOCC2)CC1 | {
"ESOL (logS)": -5.786104400000004,
"LogP": -1.1782999999999946,
"Molecular Weight": 328.45700000000016,
"QED": 0.613331121714225
} | C16H32N4O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
O=C(CCCCSc1nc(-c2ccc3ccccc3c2)cc(=O)[nH]1)NO | {
"ESOL (logS)": -8.898042199999999,
"LogP": 3.3579,
"Molecular Weight": 369.4460000000001,
"QED": 0.19512960154345976
} | C19H19N3O3S | ['[4*]CCCCC(=O)NO', '[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1ccc2ccccc2c1'] | [['[4*]CCCCC(=O)NO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['11', '14']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
CCN1CC(C(=O)N2CCOc3ccc(F)cc32)CC1=O | {
"ESOL (logS)": -3.828607,
"LogP": 1.4194999999999998,
"Molecular Weight": 292.31000000000006,
"QED": 0.8280975633324433
} | C15H17FN2O3 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2ccc(F)cc21', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2N(C)CC3)C1 | {
"ESOL (logS)": -11.750569800000005,
"LogP": 5.944200000000007,
"Molecular Weight": 524.1490000000003,
"QED": 0.4494293858859503
} | C31H42ClN3O2 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)CCCCO2', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1cccc2c1N(C)CC2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc(Cl)c2c(c1)CCCCO2', ['8', '16']], ['[4*]C[8*]',... |
CC(=O)Nc1cccc(NC(=O)c2cc(C)ccc2C)c1C | {
"ESOL (logS)": -6.041706800000001,
"LogP": 3.822560000000003,
"Molecular Weight": 296.37,
"QED": 0.9042012651995959
} | C18H20N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
CCNC(=O)CNC(=O)c1ccc(-n2cnc3ccccc32)cc1 | {
"ESOL (logS)": -6.3342636,
"LogP": 1.8913999999999993,
"Molecular Weight": 322.36800000000005,
"QED": 0.7530183854817963
} | C18H18N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnc2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.6893184,
"LogP": -1.9930999999999992,
"Molecular Weight": 481.4470000000001,
"QED": 0.22362573073552627
} | C17H19N7O8S | ['[9*]n1c(N)nc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OS(=O)(=O)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[3*]OS(=O)(=O)N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1c(N)nc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCOCC1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C1 | {
"ESOL (logS)": -6.7729498,
"LogP": 2.1422,
"Molecular Weight": 346.34900000000005,
"QED": 0.820839555310918
} | C16H21F3N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
O=C(NCCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cn1 | {
"ESOL (logS)": -8.186231400000002,
"LogP": 4.374500000000004,
"Molecular Weight": 336.822,
"QED": 0.7511429862380332
} | C20H17ClN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(Cl)c1', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', ['16', '16']]] |
C=CC1CC(O)C2C3CCC4C(O)C(O)C(OS(=O)(=O)[O-])CC4(C)C3CCC12C.[Na+] | {
"ESOL (logS)": -3.319432000000004,
"LogP": -1.406899999999996,
"Molecular Weight": 452.5450000000003,
"QED": 0.2078742413203442
} | C21H33NaO7S | ['[15*]C1CC2(C)C(CCC3C2CCC2(C)C(C=C)CC(O)C32)C(O)C1O', '[3*]OS(=O)(=O)[O-]', '[Na+]'] | [['[3*]OS(=O)(=O)[O-]', '[15*]C1CC2(C)C(CCC3C2CCC2(C)C(C=C)CC(O)C32)C(O)C1O', ['3', '15']]] |
CCn1/c(=N/C(=O)c2ccc(C)[nH]c2=O)[nH]c2ccccc21 | {
"ESOL (logS)": -3.9153315999999996,
"LogP": 1.7271199999999995,
"Molecular Weight": 296.33000000000004,
"QED": 0.7545835573343183
} | C16H16N4O2 | ['[8*]CC', '[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', '[16*]c1ccc(C)[nH]c1=O'] | [['[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[8*]CC', '[6*]C(=O)/N=c1\\[nH]c2ccccc2n1[9*]', ['8', '9']]] |
COc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1C | {
"ESOL (logS)": -6.498464,
"LogP": 2.2837199999999998,
"Molecular Weight": 298.34200000000004,
"QED": 0.8882087524992585
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
COc1ccc(C(=O)Cn2cc(COC3=C[C@@]4(C)C(=CC3=O)C=C[C@@H]3[C@@H]4CC[C@@]4(C)[C@H]3C[C@@H]3O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]34)nn2)cc1 | {
"ESOL (logS)": -12.575692000000004,
"LogP": 6.501600000000007,
"Molecular Weight": 653.8200000000002,
"QED": 0.31234390408579155
} | C39H47N3O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]OC1=C[C@@]2(C)C(=CC1=O)C=C[C@H]1[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]12'] | [['[3*]OC1=C[C@@]2(C)C(=CC1=O)C=C[C@H]1[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]12', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n... |
O=C(CNCC1CCCO1)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O | {
"ESOL (logS)": -6.335638800000003,
"LogP": 0.3859000000000018,
"Molecular Weight": 409.4390000000003,
"QED": 0.4915343864376819
} | C19H27N3O7 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCC(C(=O)NC1CCCC1)n1c2ccccc2c2nc(=O)cc(C)n21 | {
"ESOL (logS)": -6.458653200000001,
"LogP": 2.9675200000000013,
"Molecular Weight": 352.4380000000001,
"QED": 0.784792490215764
} | C20H24N4O2 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[15*]C1CCCC1', '[9*]n1c2ccccc2c2nc(=O)cc(C)n21'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C([8*])CC', '[9*]n1c2ccccc2c2nc(=O)cc(C)n21', ['8', '9']]] |
Nc1ccc(O)c(-c2n[nH]c(-c3cnccn3)n2)c1 | {
"ESOL (logS)": -3.0687636,
"LogP": 1.2164999999999997,
"Molecular Weight": 254.25300000000004,
"QED": 0.4676725565886274
} | C12H10N6O | ['[16*]c1cc(N)ccc1O', '[14*]c1n[nH]c([14*])n1', '[14*]c1cnccn1'] | [['[14*]c1n[nH]c([14*])n1', '[14*]c1cnccn1', ['14', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cc(N)ccc1O', ['14', '16']]] |
Cc1ccc(C)c(OCCCN2CCN(C(=O)c3ccoc3)CC2)c1 | {
"ESOL (logS)": -8.106826000000002,
"LogP": 3.1233400000000016,
"Molecular Weight": 342.4390000000001,
"QED": 0.7568724831860729
} | C20H26N2O3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CC(C)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N(C)CCO)nc3ccc(-c4cccc(F)c4)cc23)CC1 | {
"ESOL (logS)": -10.872526000000004,
"LogP": 4.295100000000004,
"Molecular Weight": 494.61500000000024,
"QED": 0.37256617722969504
} | C27H35FN6O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', '[5*]N[5*]', '[14*]c1nc([14*])c2cc([16*])ccc2n1', '[5*]N([5*])C', '[4*]CCO', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N([5*])C', '[14*]c1nc([14*])c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N[5*]', '[1... |
O=C(N1CCC(COc2ccccn2)CC1)C1(c2cccc(F)c2)CC1 | {
"ESOL (logS)": -7.788472000000001,
"LogP": 3.5699000000000023,
"Molecular Weight": 354.42500000000007,
"QED": 0.82433137142317
} | C21H23FN2O2 | ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1', '[15*]C1([15*])CC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1cccc(F)c1', ['15', '16']]] |
CCn1cc(C(=O)NC2CC2)c(S(=O)(=O)N2CCCCC2)n1 | {
"ESOL (logS)": -5.7787904,
"LogP": 0.9697999999999996,
"Molecular Weight": 326.42200000000014,
"QED": 0.8736386055390197
} | C14H22N4O3S | ['[8*]CC', '[9*]n1cc([16*])c(S([12*])(=O)=O)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[9*]n1cc([16*])c(S([12*])(=O)=O)n1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(S([12*])(=O)=O)n1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(S([12*])(=O)=O)n1', ['8', '9']]] |
O=C(NC[C@@H]1CCCO1)c1cccnc1N1CCCC1c1ccccc1 | {
"ESOL (logS)": -7.488087000000002,
"LogP": 3.331900000000002,
"Molecular Weight": 351.4500000000001,
"QED": 0.8976766182091077
} | C21H25N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc(/C=C2/CC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC | {
"ESOL (logS)": -10.906953400000004,
"LogP": 4.568100000000004,
"Molecular Weight": 440.49200000000025,
"QED": 0.5570092329841693
} | C25H28O7 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', '[7*]=C1CCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC'... |
CCN1CCN(Cc2nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3n2CC)CC1 | {
"ESOL (logS)": -11.079135400000004,
"LogP": 3.4718000000000018,
"Molecular Weight": 481.5970000000004,
"QED": 0.5012174485165448
} | C26H35N5O4 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4'... |
C=C1N2CCC(CC2)C1(O)c1ccc(C)cc1 | {
"ESOL (logS)": -3.3296121999999997,
"LogP": 2.42192,
"Molecular Weight": 229.323,
"QED": 0.799147001370861
} | C15H19NO | ['[15*]C1(O)C(=C)N2CCC1CC2', '[16*]c1ccc(C)cc1'] | [['[15*]C1(O)C(=C)N2CCC1CC2', '[16*]c1ccc(C)cc1', ['15', '16']]] |
COCCN1CCCc2c(NC(=O)OC(C)(C)C)cccc21 | {
"ESOL (logS)": -6.532255200000002,
"LogP": 3.4326000000000025,
"Molecular Weight": 306.406,
"QED": 0.925636647867127
} | C17H26N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCCc2c([16*])cccc21', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCc2c([16*])cccc21', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCc2c([16*])cccc21', ['5', '16']]] |
O=C(c1cccc(C(F)(F)F)c1)N1CCc2ncccc2C1 | {
"ESOL (logS)": -4.425286400000001,
"LogP": 3.2989000000000015,
"Molecular Weight": 306.28700000000003,
"QED": 0.8097153745431228
} | C16H13F3N2O | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCc2ncccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(O)nc2)c1 | {
"ESOL (logS)": -9.198267400000002,
"LogP": 3.263300000000002,
"Molecular Weight": 427.4820000000001,
"QED": 0.5990703611635362
} | C21H21N3O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c... |
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C | {
"ESOL (logS)": -4.406675000000002,
"LogP": 3.1351000000000013,
"Molecular Weight": 362.5100000000001,
"QED": 0.751412910514547
} | C22H34O4 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C'] | [['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C', ['6', '15']]] |
N[C@H]1CCN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)C1 | {
"ESOL (logS)": -6.644459000000002,
"LogP": 3.1656000000000013,
"Molecular Weight": 415.5050000000003,
"QED": 0.5228606528138955
} | C22H25N9 | ['[5*]N1CC[C@H](N)C1', '[14*]c1cnc([14*])cn1', '[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1'] | [['[5*]N1CC[C@H](N)C1', '[14*]c1cnc([14*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cnc([14*])cn1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', ['5', '14']], ['[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1 | {
"ESOL (logS)": -8.118930000000002,
"LogP": 2.6587000000000014,
"Molecular Weight": 412.8950000000002,
"QED": 0.7874112708251005
} | C18H21ClN2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1C2CCC(O2)[C@@H]1C/C=C\CCCc1nnn[nH]1 | {
"ESOL (logS)": -11.820338200000002,
"LogP": 3.983100000000002,
"Molecular Weight": 408.54600000000016,
"QED": 0.4587994784396871
} | C24H32N4O2 | ['[7*]=C[C@@H](O)[C@H]([8*])C', '[16*]c1ccccc1', '[7*]=C[C@@H]1C2CCC(O2)[C@@H]1[15*]', '[7*]=CC[8*]', '[7*]=CCCC[8*]', '[14*]c1nnn[nH]1'] | [['[7*]=C[C@@H](O)[C@H]([8*])C', '[7*]=C[C@@H]1C2CCC(O2)[C@@H]1[15*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=CCCC[8*]', ['7', '7']], ['[7*]=CCCC[8*]', '[14*]c1nnn[nH]1', ['8', '14']], ['[7*]=CC[8*]', '[7*]=C[C@@H]1C2CCC(O2)[C@@H]1[15*]', ['8', '15']], ['[7*]=C[C@@H](O)[C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CCn1cc(C(=O)Nc2sc3c(c2C#N)CCC3)cn1 | {
"ESOL (logS)": -5.0630554000000005,
"LogP": 2.5771800000000002,
"Molecular Weight": 286.36,
"QED": 0.9423156651988723
} | C14H14N4OS | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
NC(=O)N1CCC[C@H]1C(=O)NCCOCCc1ccccc1 | {
"ESOL (logS)": -7.153493599999999,
"LogP": 0.9050000000000002,
"Molecular Weight": 305.378,
"QED": 0.73420464972556
} | C16H23N3O3 | ['[1*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]... |
O=C(O)c1cc2[nH]c(-c3ccccc3)nc2cc1O | {
"ESOL (logS)": -4.159550000000001,
"LogP": 2.6337000000000015,
"Molecular Weight": 254.24500000000003,
"QED": 0.6557506553020916
} | C14H10N2O3 | ['[6*]C(=O)O', '[14*]c1nc2cc(O)c([16*])cc2[nH]1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[14*]c1nc2cc(O)c([16*])cc2[nH]1', ['6', '16']], ['[14*]c1nc2cc(O)c([16*])cc2[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(CCC(=O)N[C@@H](CC(C)C)c2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c(C)o2)cc1 | {
"ESOL (logS)": -14.804557900000002,
"LogP": 2.274090000000003,
"Molecular Weight": 530.6260000000003,
"QED": 0.11377251591104759
} | C26H38N6O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*][C@H]([8*])CC(C)C', '[14*]c1nc([14*])c(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[1*]C([6*])=O'... |
COCC(=O)NCc1ccc(-c2nc(C(C)C)cs2)cc1 | {
"ESOL (logS)": -7.850916000000001,
"LogP": 3.196100000000002,
"Molecular Weight": 304.415,
"QED": 0.8913821169394911
} | C16H20N2O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(C)NC(=O)c1nc(-c2cccc(F)c2)cnc1N | {
"ESOL (logS)": -5.6993372,
"LogP": 2.3932,
"Molecular Weight": 288.326,
"QED": 0.904823501894001
} | C15H17FN4O | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', ['6', '14']], ['[14*]c1cnc(N)c([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
O=C(NCc1nnnn1-c1cccc(F)c1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.7363406,
"LogP": 2.0096,
"Molecular Weight": 333.2730000000001,
"QED": 0.7926562266035313
} | C15H10F3N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1', ['9', '16']]] |
COCCNc1nc(-c2cccc(C(=O)O)c2)cnc1N | {
"ESOL (logS)": -6.4073524,
"LogP": 1.4822999999999997,
"Molecular Weight": 288.3070000000001,
"QED": 0.6903295539886874
} | C14H16N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cnc(N)c([14*])n1', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc(N)c([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1cnc(N)c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COC(=O)c1cncc(-c2cc(F)cc(Cl)c2)c1 | {
"ESOL (logS)": -4.865611200000002,
"LogP": 3.327700000000002,
"Molecular Weight": 265.671,
"QED": 0.7820854206110646
} | C13H9ClFNO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1cc(F)cc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[16*]c1cncc([16*])c1', '[16*]c1cc(F)cc(Cl)c1', ['16', '16']]] |
OC1(CNCc2ccccn2)CCc2ccccc21 | {
"ESOL (logS)": -5.3101405999999995,
"LogP": 2.0052,
"Molecular Weight": 254.33299999999997,
"QED": 0.8769483876600598
} | C16H18N2O | ['[4*]CC1(O)CCc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]CC1(O)CCc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1 | {
"ESOL (logS)": -7.392379000000003,
"LogP": 4.259980000000004,
"Molecular Weight": 350.41800000000006,
"QED": 0.8264001660828496
} | C21H22N2O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1C[C@@H]([13*])OC1=O', '[16*]c1cccc(C#N)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[10*]N1C[C@@H]([13*])OC1=O', ['8', '13']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C[C@@H]([13*])OC1=O', '[16*]c1cccc(C#N)c1', ['10', '16']]] |
Cc1cccc(/C([O-])=C(/C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1 | {
"ESOL (logS)": -5.8461834,
"LogP": 1.9304999999999999,
"Molecular Weight": 348.38200000000006,
"QED": 0.5186155616960056
} | C20H18N3O3- | ['[7*]=C([O-])c1cccc(C)c1', '[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C([O-])c1cccc(C)c1', '[1*]C(=O)C(=[7*])C#N', ['7', '7']]] |
N#Cc1cccc(CNC(=O)NCc2ccc(Cn3ccnc3)cc2)c1 | {
"ESOL (logS)": -7.7910796,
"LogP": 2.802480000000001,
"Molecular Weight": 345.406,
"QED": 0.7205180859074243
} | C20H19N5O | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C... |
Cc1cc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)on1 | {
"ESOL (logS)": -6.127155600000001,
"LogP": 3.7738200000000024,
"Molecular Weight": 336.395,
"QED": 0.7880501332476386
} | C19H20N4O2 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c2cnccc12', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2cnccc12', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c2cnccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']]] |
O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1cccs1)c1sccc12 | {
"ESOL (logS)": -8.578526200000002,
"LogP": 4.498800000000003,
"Molecular Weight": 461.98100000000017,
"QED": 0.41421877017460296
} | C18H12ClN5O2S3 | ['[14*]c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Nc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1 | {
"ESOL (logS)": -4.2141328,
"LogP": 2.7203,
"Molecular Weight": 254.24900000000002,
"QED": 0.41701840433510046
} | C13H10N4O2 | ['[14*]c1nc2ccc(N)cc2[nH]1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[14*]c1nc2ccc(N)cc2[nH]1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.766378400000001,
"LogP": 1.5581999999999998,
"Molecular Weight": 478.50200000000024,
"QED": 0.4562287057478043
} | C21H23FN4O6S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1', ['6', '16']]] |
CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CCCC(F)(F)C2)cc1F | {
"ESOL (logS)": -7.813735600000003,
"LogP": 3.3728000000000025,
"Molecular Weight": 399.81800000000015,
"QED": 0.8235005691452024
} | C15H17ClF3NO4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])cc1F', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCC(F)(F)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1F', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])cc1F', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCC(F)(F)C1', ['8', '15']]] |
COc1c(C)cccc1C(O)CNC(C)C.Cl | {
"ESOL (logS)": -6.3684140000000005,
"LogP": 2.456820000000001,
"Molecular Weight": 259.777,
"QED": 0.8536344558212384
} | C13H22ClNO2 | ['[3*]OC', '[16*]c1cccc(C)c1[16*]', '[4*]CC([8*])O', '[5*]N[5*]', '[4*]C(C)C', 'Cl'] | [['[3*]OC', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
O=C(NCc1cccnc1)C1CC(=O)N(CCc2ccccc2)C1 | {
"ESOL (logS)": -7.148125199999999,
"LogP": 1.7889999999999995,
"Molecular Weight": 323.396,
"QED": 0.8814267899720272
} | C19H21N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 | {
"ESOL (logS)": -8.765514000000001,
"LogP": 4.340700000000002,
"Molecular Weight": 486.91500000000013,
"QED": 0.38637868303110423
} | C26H19ClN4O4 | ['[6*]C(N)=O', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['5', '16']], ['[6*]C(N)=O', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[9*]n1nc([14*])c2c1-c1cc([16... |
Cc1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2-c2ccccc2)cc1 | {
"ESOL (logS)": -7.413657200000001,
"LogP": 3.242420000000001,
"Molecular Weight": 380.47300000000007,
"QED": 0.523809120059702
} | C20H20N4O2S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1c(N)cc(=O)nc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[9*]n1c(N)cc(=O)nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c(N)cc(=O)nc1[14*]', ['11', '14']]] |
COc1ccc([C@H]2C[NH+]=C(N)N2C2CC2)cc1O | {
"ESOL (logS)": -2.7060732000000005,
"LogP": -0.6847999999999987,
"Molecular Weight": 248.30599999999998,
"QED": 0.6622219004313765
} | C13H18N3O2+ | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[5*]N1C(N)=[NH+]C[C@@H]1[13*]', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[5*]N1C(N)=[NH+]C[C@@H]1[13*]', '[15*]C1CC1', ['5', '15']], ['[5*]N1C(N)=[NH+]C[C@@H]1[13*]', '[16*]c1ccc([16*])c(O)c1', ['13', '16']]] |
Cc1cc2ccccc2n1CC(=O)N=c1[nH]ccn1Cc1ccccc1 | {
"ESOL (logS)": -6.722117200000001,
"LogP": 3.2551200000000016,
"Molecular Weight": 344.41800000000006,
"QED": 0.6069335665562184
} | C21H20N4O | ['[9*]n1c(C)cc2ccccc21', '[8*]CC(=O)N=c1[nH]ccn1[9*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC(=O)N=c1[nH]ccn1[9*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[8*]CC(=O)N=c1[nH]ccn1[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cn1c(=O)cnc2ccccc21)Oc1ccc2ccc(=O)oc2c1 | {
"ESOL (logS)": -5.085901799999999,
"LogP": 2.1084999999999994,
"Molecular Weight": 348.3140000000001,
"QED": 0.3198581851097962
} | C19H12N2O5 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', ['8', '9']]] |
Cc1cccc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)n1 | {
"ESOL (logS)": -5.812039600000002,
"LogP": 3.1039200000000013,
"Molecular Weight": 332.3500000000002,
"QED": 0.9395499034298235
} | C18H18F2N2O2 | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
CCOc1ccc(S(=O)(=O)/N=c2/nc3nc[nH]c3c([O-])[nH]2)cc1 | {
"ESOL (logS)": -4.3750664,
"LogP": 0.04789999999999972,
"Molecular Weight": 334.33700000000005,
"QED": 0.6914659244872136
} | C13H12N5O4S- | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)/N=c2/nc3nc[nH]c3c([O-])[nH]2)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)/N=c2/nc3nc[nH]c3c([O-])[nH]2)cc1', ['3', '16']]] |
Cc1noc(COC(=O)c2cn(-c3cccc(Cl)c3F)nn2)n1 | {
"ESOL (logS)": -5.6939062,
"LogP": 2.1082199999999993,
"Molecular Weight": 337.69800000000004,
"QED": 0.6724768120315903
} | C13H9ClFN5O3 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc(Cl)c1F', ['9', '16']]] |
Cc1cc(-c2nc3ccccc3nc2C#N)c(C)n1C1CC1 | {
"ESOL (logS)": -5.314478400000002,
"LogP": 3.9217200000000023,
"Molecular Weight": 288.3540000000001,
"QED": 0.7177833386951525
} | C18H16N4 | ['[9*]n1c(C)cc([16*])c1C', '[14*]c1nc2ccccc2nc1C#N', '[15*]C1CC1'] | [['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']], ['[14*]c1nc2ccccc2nc1C#N', '[9*]n1c(C)cc([16*])c1C', ['14', '16']]] |
OC(COc1ccc(-c2nnco2)cc1)Cn1nnc2ccccc21 | {
"ESOL (logS)": -6.9878578000000005,
"LogP": 1.9211999999999998,
"Molecular Weight": 337.33900000000006,
"QED": 0.5736010415349412
} | C17H15N5O3 | ['[4*]CC(O)C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1', '[9*]n1nnc2ccccc21'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[14*]c1nnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN(C)C(=O)c1ccc(-c2ccc(C#N)c(O)c2)cc1 | {
"ESOL (logS)": -4.3656484,
"LogP": 2.6326800000000006,
"Molecular Weight": 266.29999999999995,
"QED": 0.9083462681985817
} | C16H14N2O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(C#N)c(O)c1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(C#N)c(O)c1', ['16', '16']]] |
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc(C)no2)c(C)c1 | {
"ESOL (logS)": -6.075270000000001,
"LogP": 2.6189800000000005,
"Molecular Weight": 315.37300000000005,
"QED": 0.9407791578020432
} | C17H21N3O3 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc(C)no1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']]] |
O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -8.529415000000002,
"LogP": 3.2708000000000013,
"Molecular Weight": 416.90500000000026,
"QED": 0.782721503843955
} | C22H25ClN2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CCOc1cc2c(cc1C(C)(C)c1ccc(OC)cc1)OCO2 | {
"ESOL (logS)": -7.838717200000002,
"LogP": 4.148500000000004,
"Molecular Weight": 314.38100000000003,
"QED": 0.8306161599618292
} | C19H22O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OCO2', '[8*]C([8*])(C)C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])OCO2', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C([8*])(C)C', '[16*]c1cc2c(cc1[16*])OCO2', ['8', '16']], ['[8*]C([8*])(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(N)=O | {
"ESOL (logS)": -7.233806200000001,
"LogP": 4.177980000000002,
"Molecular Weight": 333.17400000000004,
"QED": 0.673531531849673
} | C16H10Cl2N2O2 | ['[7*]=C(C#N)C(N)=O', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[7*]=C(C#N)C(N)=O', '[7*]=Cc1cccc([16*])c1', ['7', '7']]] |
COc1ccc(C(=O)CNc2ccccc2OC)cc1 | {
"ESOL (logS)": -7.5212772,
"LogP": 2.9986000000000015,
"Molecular Weight": 271.316,
"QED": 0.8204360267341465
} | C16H17NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(C2=C[C@@H](C(=O)N/N=C/c3cccc(O)c3)N=N2)cc1OC | {
"ESOL (logS)": -7.6805874,
"LogP": 2.735000000000001,
"Molecular Weight": 366.37700000000007,
"QED": 0.6056177603960026
} | C19H18N4O4 | ['[3*]OC', '[13*][C@@H]1C=C(c2ccc([16*])c([16*])c2)N=N1', '[6*]C(=O)N/N=C/c1cccc(O)c1', '[3*]OC'] | [['[3*]OC', '[13*][C@@H]1C=C(c2ccc([16*])c([16*])c2)N=N1', ['3', '16']], ['[3*]OC', '[13*][C@@H]1C=C(c2ccc([16*])c([16*])c2)N=N1', ['3', '16']], ['[6*]C(=O)N/N=C/c1cccc(O)c1', '[13*][C@@H]1C=C(c2ccc([16*])c([16*])c2)N=N1', ['6', '13']]] |
NC(=O)c1ccccc1NC(=O)CCC(=O)Nc1nccs1 | {
"ESOL (logS)": -6.733441599999999,
"LogP": 1.5993999999999995,
"Molecular Weight": 318.35799999999995,
"QED": 0.7501081162156563
} | C14H14N4O3S | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(=O)N(C)Cc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1 | {
"ESOL (logS)": -6.587324200000001,
"LogP": 3.2604000000000015,
"Molecular Weight": 343.4310000000001,
"QED": 0.894103617395851
} | C18H25N5O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8... |
OCC(O)Cn1c(-c2cccc(O)c2)nc2ccccc21 | {
"ESOL (logS)": -5.144876,
"LogP": 1.7620999999999996,
"Molecular Weight": 284.31500000000005,
"QED": 0.6819210309900604
} | C16H16N2O3 | ['[8*]CC(O)CO', '[9*]n1c([14*])nc2ccccc21', '[16*]c1cccc(O)c1'] | [['[8*]CC(O)CO', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1cccc(O)c1', ['14', '16']]] |
COc1ccc(Cn2cc(F)c(=O)n(C)c2=O)cc1[N+](=O)[O-] | {
"ESOL (logS)": -4.6656246,
"LogP": 0.6511999999999999,
"Molecular Weight": 309.25300000000004,
"QED": 0.6100642770257164
} | C13H12FN3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[8*]C[8*]', '[9*]n1cc(F)c(=O)n(C)c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc(F)c(=O)n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
Cn1cnc2cc(-c3ccc(NCCN4CCOCC4)nc3)nc(NC3CC3)c2c1=O | {
"ESOL (logS)": -7.983938,
"LogP": 1.7088999999999994,
"Molecular Weight": 421.5050000000002,
"QED": 0.5951670354580418
} | C22H27N7O2 | ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]... |
CCC(O)Cn1nc(Cn2cncn2)nc1Cc1cccc(Cl)c1 | {
"ESOL (logS)": -7.860086399999999,
"LogP": 1.9329999999999996,
"Molecular Weight": 346.822,
"QED": 0.7065883564916688
} | C16H19ClN6O | ['[8*]CC(O)CC', '[9*]n1nc([14*])nc1[14*]', '[8*]C[8*]', '[9*]n1cncn1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]CC(O)CC', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(CNC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1 | {
"ESOL (logS)": -7.979286800000002,
"LogP": 4.290700000000004,
"Molecular Weight": 441.9590000000002,
"QED": 0.769358338431072
} | C24H28ClN3O3 | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N1CCOc2ccc(Cl)cc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOc2ccc(Cl)cc21', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC)c(-c2csc(NC(C)=O)n2)c1 | {
"ESOL (logS)": -5.8846556,
"LogP": 2.7857000000000003,
"Molecular Weight": 278.33299999999997,
"QED": 0.9338515137607397
} | C13H14N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(C)CCC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 | {
"ESOL (logS)": -6.792604600000002,
"LogP": 3.7051000000000025,
"Molecular Weight": 299.41800000000006,
"QED": 0.9353781355946796
} | C18H25N3O | ['[1*]C(=O)CCC(C)C', '[5*]N1CCCC([15*])C1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[14*]c1nc2ccccc2[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(OCC=C)c1 | {
"ESOL (logS)": -12.747934800000003,
"LogP": 5.374300000000005,
"Molecular Weight": 384.85900000000015,
"QED": 0.3134128353669264
} | C22H21ClO4 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', '[3*]O[3*]', '[4*]CC=C'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])c... |
CC(C)NC(=O)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -4.0684494,
"LogP": 2.0657,
"Molecular Weight": 265.332,
"QED": 0.888204498904422
} | C14H20FN3O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CC(C)Oc1cc(NC(=O)n2ccc3ccc(C=O)nc32)ncc1C#N | {
"ESOL (logS)": -6.3171844,
"LogP": 2.9828800000000006,
"Molecular Weight": 349.35000000000014,
"QED": 0.7251129595865056
} | C18H15N5O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1cc([16*])c(C#N)cn1', '[5*]N[5*]', '[1*]C(=O)n1ccc2ccc(C=O)nc21'] | [['[1*]C(=O)n1ccc2ccc(C=O)nc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c(C#N)cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C#N)cn1', ['5', '14']]] |
CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O | {
"ESOL (logS)": -18.88770359999999,
"LogP": -2.5138000000000185,
"Molecular Weight": 1270.5480000000002,
"QED": 0.04807650478999106
} | C57H87N15O14S2 | ['[4*][C@H](C(N)=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H](C)C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(=O)O', '[8... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(N)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([... |
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@@H]1OC[C@@H](O)[C@H]1O | {
"ESOL (logS)": -2.0141309000000027,
"LogP": -3.1693299999999964,
"Molecular Weight": 344.32400000000007,
"QED": 0.20379194817172822
} | C13H20N4O7 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1[C@H]([C@@H]2OC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1[15*]', '[5*]NC(=N)N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1[C@H]([C@@H]2OC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1[15*]', ['5', '15']], ['[5*]NC(=N)N', '[15*][C@H]1[C@H]([C@@H]2OC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1[15*]', ['5', '15']]] |
Cc1cc2nc(C)n(CCCNC(=O)Nc3ccc(F)cc3)c2cc1C | {
"ESOL (logS)": -8.124309600000002,
"LogP": 4.312460000000002,
"Molecular Weight": 354.4290000000001,
"QED": 0.6707998076847506
} | C20H23FN4O | ['[9*]n1c(C)nc2cc(C)c(C)cc21', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1c(C)nc2cc(C)c(C)cc21', ['8', '9']]] |
CONC(=O)c1ccc(-c2cccc3nccn23)cc1 | {
"ESOL (logS)": -4.8314606,
"LogP": 2.2925000000000004,
"Molecular Weight": 267.288,
"QED": 0.740697125019934
} | C15H13N3O2 | ['[6*]C(=O)NOC', '[16*]c1ccc([16*])cc1', '[14*]c1cccc2nccn12'] | [['[6*]C(=O)NOC', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cccc2nccn12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1c2cccnc2CN1CCSc1ccccn1 | {
"ESOL (logS)": -5.6199,
"LogP": 2.2247000000000003,
"Molecular Weight": 271.34499999999997,
"QED": 0.7999710968910381
} | C14H13N3OS | ['[10*]N1Cc2ncccc2C1=O', '[4*]CC[8*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[10*]N1Cc2ncccc2C1=O', ['8', '10']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1nc2ccccc2nc1N1CCC(C(=O)Nc2ncccn2)CC1 | {
"ESOL (logS)": -5.3856336,
"LogP": 2.5833200000000005,
"Molecular Weight": 348.41,
"QED": 0.7831098327234602
} | C19H20N6O | ['[14*]c1nc2ccccc2nc1C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2nc1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O | {
"ESOL (logS)": -7.798869600000005,
"LogP": -2.5578999999999956,
"Molecular Weight": 358.4430000000002,
"QED": 0.2207453449006826
} | C15H30N6O4 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*][C@@H](CCCCN)C(N)=O'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(C(=O)CSc2nc(-c3cccs3)n[nH]2)c(C)[nH]1 | {
"ESOL (logS)": -7.227725600000001,
"LogP": 3.453140000000001,
"Molecular Weight": 318.427,
"QED": 0.5579368003290587
} | C14H14N4OS2 | ['[16*]c1cc(C)[nH]c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)OC(C)C | {
"ESOL (logS)": -9.133688000000003,
"LogP": 5.536420000000004,
"Molecular Weight": 403.5070000000002,
"QED": 0.41081975367900875
} | C23H21N3O2S | ['[14*]c1nc(C)c([14*])s1', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1nc(C)c([14*])s1', ['9', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['14... |
CNC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.799151600000002,
"LogP": 2.3208200000000003,
"Molecular Weight": 332.42500000000007,
"QED": 0.9136113569548604
} | C17H20N2O3S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
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