smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
OCCNC(=S)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.6184693999999995,
"LogP": 1.9840999999999998,
"Molecular Weight": 264.272,
"QED": 0.7304884266187568
} | C10H11F3N2OS | ['[4*]CCO', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]CCO', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C#CCN1CCN(C(C)C(=O)N2CCc3sccc3C2)CC1 | {
"ESOL (logS)": -4.5656626000000005,
"LogP": 1.2720999999999998,
"Molecular Weight": 317.45800000000014,
"QED": 0.7857813052717783
} | C17H23N3OS | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N1CCc2sccc2C1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(c2ccco2)N(C)C)cc1 | {
"ESOL (logS)": -8.742189,
"LogP": 1.6276199999999996,
"Molecular Weight": 379.4820000000001,
"QED": 0.7537234367440961
} | C18H25N3O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1OC | {
"ESOL (logS)": -8.1200416,
"LogP": 2.7432000000000007,
"Molecular Weight": 404.48800000000017,
"QED": 0.8002522129975671
} | C20H24N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*... |
CCOC(=O)c1cc(Br)cc(F)c1NC(=O)COC | {
"ESOL (logS)": -6.762048200000001,
"LogP": 2.3498,
"Molecular Weight": 334.1410000000001,
"QED": 0.839852264082604
} | C12H13BrFNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(Br)cc(F)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(Br)cc(F)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Br)cc(F)c1[16*]', ['6', '16']]] |
Cc1ccc(C(=O)CCC(=O)N(C)Cc2ccccc2Cl)s1 | {
"ESOL (logS)": -8.893101800000002,
"LogP": 4.331420000000004,
"Molecular Weight": 335.856,
"QED": 0.7366441712988386
} | C17H18ClNO2S | ['[14*]c1ccc(C)s1', '[1*]C(=O)CCC([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1cc(C(=O)N2CCNC(=O)C2c2ccccc2Cl)no1 | {
"ESOL (logS)": -4.2007612000000005,
"LogP": 1.9497199999999997,
"Molecular Weight": 319.74800000000005,
"QED": 0.9176789880000473
} | C15H14ClN3O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1Cl', ['13', '16']]] |
Cc1ccc(C)c2c(=O)cc(CN(C)Cc3noc(C4CC4)n3)[nH]c12 | {
"ESOL (logS)": -7.155672400000002,
"LogP": 3.0373400000000013,
"Molecular Weight": 338.4110000000001,
"QED": 0.7737641474773327
} | C19H22N4O2 | ['[14*]c1cc(=O)c2c(C)ccc(C)c2[nH]1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2c(C)ccc(C)c2[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(Nc1ccccc1F)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -8.1572368,
"LogP": 2.7857000000000003,
"Molecular Weight": 427.4590000000001,
"QED": 0.6317336888229219
} | C21H23F2N7O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8... |
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)C[NH+]1CCc2ccccc2C1 | {
"ESOL (logS)": -7.718034,
"LogP": 2.4659000000000004,
"Molecular Weight": 346.5350000000001,
"QED": 0.8296620167766589
} | C22H36NO2+ | ['[8*]C(C)C', '[15*][C@@H]1C[C@H](C)CC[C@@H]1[15*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*][NH+]1CCc2ccccc2C1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H](C)CC[C@@H]1[15*]', ['3', '15']], ['[4*]CC(O)C[4*]', '[5*][NH+]1CCc2ccccc2C1', ['4', '5']], ['[8*]C(C)C', '[15*][C@@H]1C[C@H](C)CC[C@@H]1[15*]', ['8', '15']]] |
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)C1COc2ccccc2O1 | {
"ESOL (logS)": -6.766629400000002,
"LogP": 3.124220000000001,
"Molecular Weight": 396.8340000000002,
"QED": 0.5425964552283588
} | C20H17ClN4O3 | ['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[16*]c1ccccc1', '[13*]C1COc2ccccc2O1'] | [['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[16*]c1ccccc1', ['9', '16']]] |
O=C(NCc1c(F)cccc1F)c1csc(Nc2ncccn2)n1 | {
"ESOL (logS)": -6.9830570000000005,
"LogP": 2.8849,
"Molecular Weight": 347.35,
"QED": 0.7418125908732274
} | C15H11F2N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Nc1ncccc1-c1nc2cc(-c3ccccc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -10.397629800000004,
"LogP": 5.661700000000003,
"Molecular Weight": 496.57400000000024,
"QED": 0.30994298175720686
} | C31H24N6O | ['[16*]c1cccnc1N', '[9*]n1c([14*])nc2cc([16*])cnc21', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])nc2cc([16*])cnc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])nc2cc([16*])cnc21', '[16*]c1cccnc1N', ['14',... |
CCC[NH2+][C@@H](c1ccc(F)c(C)c1)[C@@H](C)c1ccncc1 | {
"ESOL (logS)": -8.038704000000001,
"LogP": 3.3473200000000016,
"Molecular Weight": 287.402,
"QED": 0.8672166937579208
} | C18H24FN2+ | ['[4*]CCC', '[5*][NH2+][5*]', '[4*][C@@H]([8*])[C@H]([8*])C', '[16*]c1ccc(F)c(C)c1', '[16*]c1ccncc1'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])[C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])[C@H]([8*])C', '[16*]c1ccc(F)c(C)c1', ['8', '16']], ['[4*][C@@H]([8*])[C@H]([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCCc1ccccc1 | {
"ESOL (logS)": -8.9796996,
"LogP": 1.6923999999999997,
"Molecular Weight": 432.4980000000001,
"QED": 0.6140702356722909
} | C21H24N2O6S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', '[5*]N1CCCC1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]CC[8... |
COc1cc(C)ccc1OCCOc1cccc(C(C)O)c1 | {
"ESOL (logS)": -8.778967600000001,
"LogP": 3.5147200000000023,
"Molecular Weight": 302.37,
"QED": 0.7950856414994004
} | C18H22O4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(C)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C(C)O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1 | {
"ESOL (logS)": -10.753114800000004,
"LogP": 5.399000000000005,
"Molecular Weight": 450.6040000000001,
"QED": 0.39586862449752935
} | C26H30N2O3S | ['[3*]OC', '[14*]c1cc2ccc([16*])cc2s1', '[5*]N1CC[C@@H]([15*])C[C@@H]1C', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2[nH]ccc12'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cc2ccc([16*])cc2s1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2[nH]ccc12', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CC[C@@H]([15*])C[C@@H]1C', ['4', '5']], ['[14*]c1cc2ccc([16*])cc2s1', '[5*]N1CC[C@@H]([15*])C[C@@H]1C', ['14', '15']]] |
CC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1 | {
"ESOL (logS)": -15.360429400000005,
"LogP": 8.342300000000005,
"Molecular Weight": 504.64200000000034,
"QED": 0.30142461329443293
} | C32H37FO4 | ['[8*][C@H](CC)CC(=O)O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(F)c([16*])c1', '[3*]OC', '[15*][C@@H]1CCCC1(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[8*][C@H](CC)CC(=O)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[15*][C@@H]1CCCC1(C)C', '[16*]c1ccc([16*])c([16*])c... |
O=C(OCC(=O)c1ccc2ccccc2n1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.374969000000002,
"LogP": 3.0032000000000014,
"Molecular Weight": 335.3150000000001,
"QED": 0.5388633071654009
} | C19H13NO5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1ccc2ccccc2n1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
COc1cc(NC(C)=O)c2ncccc2c1NC(C)=O | {
"ESOL (logS)": -4.7193363999999995,
"LogP": 2.1601999999999997,
"Molecular Weight": 273.29200000000003,
"QED": 0.8976248507552184
} | C14H15N3O3 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1[16*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1[16*]', ['5', '16']]] |
Cc1c(O)nc2nnc(SCC(=O)N3CC(C)OC(C)C3)n2c1C | {
"ESOL (logS)": -4.384901600000001,
"LogP": 1.1746399999999997,
"Molecular Weight": 351.43200000000013,
"QED": 0.8299281326264846
} | C15H21N5O3S | ['[14*]c1nnc2nc(O)c(C)c(C)n12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2nc(O)c(C)c(C)n12', ['11', '14']]] |
Cc1cn([C@H]2C[C@H](O)[C@@H](CS)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -1.9640823999999997,
"LogP": -0.5767800000000003,
"Molecular Weight": 258.299,
"QED": 0.6198688782890813
} | C10H14N2O4S | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[8*]CS'] | [['[8*]CS', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
O=C1C(=O)N(Cc2ccccc2Cl)c2cc(F)ccc21 | {
"ESOL (logS)": -5.005514600000001,
"LogP": 3.2086000000000015,
"Molecular Weight": 289.693,
"QED": 0.7962325596387494
} | C15H9ClFNO2 | ['[8*]CN1C(=O)C(=O)c2ccc(F)cc21', '[16*]c1ccccc1Cl'] | [['[8*]CN1C(=O)C(=O)c2ccc(F)cc21', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C)cn1)CC2 | {
"ESOL (logS)": -6.826528600000001,
"LogP": 2.370920000000001,
"Molecular Weight": 342.3950000000001,
"QED": 0.8347862982835372
} | C19H22N2O4 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ccc(C)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(C)cn1', ['3', '14']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']]] |
CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O | {
"ESOL (logS)": -25.919726000000004,
"LogP": 6.180000000000007,
"Molecular Weight": 549.7300000000002,
"QED": 0.04180144170315337
} | C28H56NO7P | ['[7*]=CCCCCCCCC', '[4*]CCCCCCCCC=[7*]', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]... |
CCC[C@H](c1ccc(C(=O)NCC(F)(F)C(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(Br)cc(C)cc12 | {
"ESOL (logS)": -16.3852196,
"LogP": 8.791120000000001,
"Molecular Weight": 634.9699999999999,
"QED": 0.18326882480072904
} | C30H27BrClF2NO3S | ['[8*]C([8*])[C@@H]([8*])CCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)C(=O)O', '[16*]c1ccc(Cl)cc1', '[16*]c1csc2c(Br)cc(C)cc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])[C@@H]([8*])CCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])[C@@H]([8*])CCC', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C([8*])[C@@H]([8*])CCC', '[16... |
Fc1ccc(/C=C/c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-] | {
"ESOL (logS)": -7.377932400000001,
"LogP": 2.4769000000000014,
"Molecular Weight": 409.91700000000003,
"QED": 0.5129543375463083
} | C22H17ClFN3S | ['[7*]=Cc1ccc(F)cc1', '[7*]=Cc1sc([14*])n[n+]1-c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1', '[Cl-]'] | [['[5*]N[5*]', '[7*]=Cc1sc([14*])n[n+]1-c1ccccc1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[7*]=Cc1ccc(F)cc1', '[7*]=Cc1sc([14*])n[n+]1-c1ccccc1', ['7', '7']]] |
CC(C)NC(=O)NNC(=O)c1ccccc1Sc1ccccc1C#N | {
"ESOL (logS)": -6.464481400000001,
"LogP": 3.0618800000000013,
"Molecular Weight": 354.4350000000001,
"QED": 0.7356492764004467
} | C18H18N4O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)NNC([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)NNC([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1C#N', ['11', '16']]] |
Cc1cnn(C2CCCN(C(=O)c3csc(-c4nc[nH]n4)n3)C2)c1 | {
"ESOL (logS)": -4.864743799999999,
"LogP": 1.91042,
"Molecular Weight": 343.41600000000005,
"QED": 0.784031988375386
} | C15H17N7OS | ['[9*]n1cc(C)cn1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[9*]n1cc(C)cn1', '[5*]N1CCCC([15*])C1', ['9', '15']], ['[14*]c1csc([14*])n1', '[14*]c1nc[nH]n1', ['14', '14']]] |
O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O | {
"ESOL (logS)": -20.69783000000001,
"LogP": 6.5753000000000075,
"Molecular Weight": 632.8050000000005,
"QED": 0.09508117932134222
} | C39H44N4O4 | ['[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[4*]CCC[8*]', '[5*]N[5*]', '[4*]CCCCCCCCC[4*]', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', ['8', '10']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', ['8', '10']]] |
Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1Cl | {
"ESOL (logS)": -5.3338134,
"LogP": 3.905420000000002,
"Molecular Weight": 303.774,
"QED": 0.78075399599619
} | C14H10ClN3OS | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2snnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2snnc2c1', ['6', '16']]] |
CCOC(=O)Cc1c2c3c(cc(O)c(O)c3oc1=O)C(=O)OC2C(=O)OCC | {
"ESOL (logS)": -5.863531200000001,
"LogP": 1.0843999999999998,
"Molecular Weight": 392.3160000000002,
"QED": 0.3274227885997969
} | C18H16O10 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[1*]C(=O)C1OC(=O)c2cc(O)c(O)c3oc(=O)c([16*])c1c23', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1OC(=O)c2cc(O)c(O)c3oc(=O)c([16*])c1c23', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[1*]C(=O)C1OC(=O)c2cc(O)c(O)c3oc(=O)c([16*])c1c23', ['8', '16']]] |
CCOCC(=O)Nc1cc(-c2cn3nc(OC)ccc3n2)ccc1F | {
"ESOL (logS)": -7.5399152,
"LogP": 2.519,
"Molecular Weight": 344.34600000000006,
"QED": 0.7433780580445253
} | C17H17FN4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[14*]c1cn2nc([14*])ccc2n1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cn2nc([14*])ccc2n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[14*]c1cn2nc([14*])ccc2n1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccccn2)CC1 | {
"ESOL (logS)": -7.550260600000004,
"LogP": 4.912600000000006,
"Molecular Weight": 428.92300000000023,
"QED": 0.46476613370922754
} | C25H21ClN4O | ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccc(Cl)c1', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(C)CNC(=O)C(C)Nc1ccc(NC(=O)C2CC2)cc1 | {
"ESOL (logS)": -8.147968200000001,
"LogP": 2.6077000000000004,
"Molecular Weight": 303.40600000000006,
"QED": 0.7249237128092638
} | C17H25N3O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['... |
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)Oc2c(NC(=O)Nc3cncc4ccccc34)cccc2C1=O | {
"ESOL (logS)": -11.797940800000003,
"LogP": 4.190800000000002,
"Molecular Weight": 675.7640000000002,
"QED": 0.24896288643073292
} | C34H37N5O8S | ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cncc2ccccc12'] | [['[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*])C', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncc2ccccc12', ['5',... |
[O-][n+]1onc(/C=N/O)c1CO | {
"ESOL (logS)": -0.9017182,
"LogP": -1.3915999999999997,
"Molecular Weight": 159.10099999999997,
"QED": 0.23890977592526857
} | C4H5N3O4 | ['[14*]c1c(/C=N/O)no[n+]1[O-]', '[8*]CO'] | [['[8*]CO', '[14*]c1c(/C=N/O)no[n+]1[O-]', ['8', '14']]] |
COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1nc2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -15.482347400000002,
"LogP": 2.121600000000003,
"Molecular Weight": 666.087,
"QED": 0.10164826555513296
} | C32H32ClN5O9 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nc2cc(Cl)ccc2[nH]1'] | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5... |
Cn1ccnc1Sc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1 | {
"ESOL (logS)": -5.9440592,
"LogP": 2.5119000000000007,
"Molecular Weight": 326.38100000000003,
"QED": 0.7718878088312683
} | C16H14N4O2S | ['[14*]c1nccn1C', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC(C)c1cc(C(=O)N(C)Cc2ncnn2C)c2cnn(C(C)C)c2n1 | {
"ESOL (logS)": -6.879634200000001,
"LogP": 2.5363000000000007,
"Molecular Weight": 355.4460000000001,
"QED": 0.7023271833560388
} | C18H25N7O | ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ncnn1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncnn1C', ['8', ... |
COC(=O)c1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1 | {
"ESOL (logS)": -5.3063588,
"LogP": 2.5601200000000004,
"Molecular Weight": 327.336,
"QED": 0.8771704131501467
} | C18H17NO5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
O=C(Nc1ccc(O)cc1C(=O)O)c1cccc(Br)c1 | {
"ESOL (logS)": -5.7043502,
"LogP": 3.105200000000001,
"Molecular Weight": 336.14099999999996,
"QED": 0.7519301712969247
} | C14H10BrNO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1[16*]', '[6*]C(=O)O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)cc1[16*]', ['6', '16']]] |
NC(=O)CC1CCN(C(=O)NC2CCCCc3ccccc32)CC1 | {
"ESOL (logS)": -5.5717457999999995,
"LogP": 2.7511,
"Molecular Weight": 329.4440000000001,
"QED": 0.8367455309717005
} | C19H27N3O2 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]NC1CCCCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCCCc2ccccc21', ['1', '5']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O | {
"ESOL (logS)": -6.2599434000000045,
"LogP": 0.0038000000000026346,
"Molecular Weight": 608.6370000000004,
"QED": 0.2148773181314931
} | C30H40O13 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1C(=O)O[C@@H]2C[C@H]3[C@H](C)CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4([15*])OC[C@]32[C@@H]14', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[4*]C(C)(C)C(=[7*])C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C(=[7*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1C(=O)O[C@@H]2C[C@H]3[C@H](C)CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4([15*])OC[C@]32[C@@H]14', ['3', '1... |
CSc1ccc(CN(C)C(=O)c2ccc(C)c(NC(C)=O)c2)cc1 | {
"ESOL (logS)": -7.886214400000002,
"LogP": 3.9475200000000026,
"Molecular Weight": 342.46400000000006,
"QED": 0.8372295466223542
} | C19H22N2O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1cc... |
CCc1ccnc(-c2nccn2Cc2nnc(-c3ccccc3OC(C)=O)o2)c1 | {
"ESOL (logS)": -8.390966,
"LogP": 3.531100000000002,
"Molecular Weight": 389.41500000000013,
"QED": 0.36754261023721696
} | C21H19N5O3 | ['[8*]CC', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1cc([16*])ccn1', '[9*]n1ccnc1[14*]', ['14', '14']], ['[14*]c1nnc([14*])o1... |
Cn1nncc1CNC1CCCC1c1ccccc1C(F)(F)F | {
"ESOL (logS)": -6.534644000000001,
"LogP": 3.259800000000002,
"Molecular Weight": 324.34999999999997,
"QED": 0.9385779287570083
} | C16H19F3N4 | ['[14*]c1cnnn1C', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCCC1[15*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnnn1C', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[15*]C1CCCC1[15*]', '[16*]c1ccccc1[16*]', ['15', '16']]] |
Cc1c(C(=O)Nc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12 | {
"ESOL (logS)": -8.675612200000003,
"LogP": 5.313520000000005,
"Molecular Weight": 460.9830000000003,
"QED": 0.571460005789366
} | C23H25ClN2O4S | ['[12*]S(=O)(=O)c1ccc2oc([14*])c(C)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC(C)CC(C)C1', '[12*]S(=O)(=O)c1ccc2oc([14*])c(C)c2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2oc([14*])c(C)c2c1', ['6', '14']]] |
O=C(N[C@H]1CCN(CCc2ccc(O[C@H]3CCNC3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.385126200000004,
"LogP": 5.067600000000004,
"Molecular Weight": 596.8610000000003,
"QED": 0.41377561524234735
} | C25H27Cl3F3N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', '[4*]CC[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[15*][C@H]1CCNC1', '[16*]c1ccc(Cl)c(Cl)c1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CCNC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CC[C@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']], ['[4*]... |
COc1ccccc1OS(=O)(=O)c1cccc(C)c1 | {
"ESOL (logS)": -6.007571400000001,
"LogP": 2.771320000000001,
"Molecular Weight": 278.329,
"QED": 0.8069325649957222
} | C14H14O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)c1cccc(C)c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1cccc(C)c1', '[16*]c1ccccc1[16*]', ['3', '16']]] |
CCOC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1 | {
"ESOL (logS)": -14.610863200000008,
"LogP": 6.489040000000007,
"Molecular Weight": 484.6400000000003,
"QED": 0.1680318302201345
} | C31H36N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[16*]c1cc(C)cc(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '16']], ['[4*]CCCC[8*]', '[... |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -39.598044599999994,
"LogP": -2.7747000000000193,
"Molecular Weight": 1693.8880000000006,
"QED": 0.0171706023232955
} | C80H96N18O20S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', [... |
CC(C)(Br)C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.204191200000002,
"LogP": 3.696200000000003,
"Molecular Weight": 261.546,
"QED": 0.5859692174249075
} | C10H10BrClO | ['[6*]C(=O)C(C)(C)Br', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)C(C)(C)Br', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cn1cc(N2CCN(C(=O)c3ccc(OC(C)(C)C)cc3)CC2)cn1 | {
"ESOL (logS)": -5.465820600000001,
"LogP": 2.559800000000001,
"Molecular Weight": 342.4430000000001,
"QED": 0.8601545203523632
} | C19H26N4O2 | ['[16*]c1cnn(C)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C(CN)c1ccccc1 | {
"ESOL (logS)": -10.270848600000004,
"LogP": 4.3118000000000025,
"Molecular Weight": 504.5830000000003,
"QED": 0.5096612677485413
} | C29H32N2O6 | ['[3*]OC', '[5*]N1CCc2cc3c(c([16*])c2[C@@H]1[C@H]1OCc2c1ccc([16*])c2[16*])OCO3', '[3*]OC', '[3*]OC', '[4*]C([8*])CN', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]N1CCc2cc3c(c([16*])c2[C@@H]1[C@H]1OCc2c1ccc([16*])c2[16*])OCO3', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc3c(c([16*])c2[C@@H]1[C@H]1OCc2c1ccc([16*])c2[16*])OCO3', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc3c(c([16*])c2[C@@H]1[C@H]1OCc2c1ccc([16*])c2[16*])OCO3', ['3', '16']], ['[4*]C([8*])CN', '[5*]N1CCc2cc3c(... |
N#CCCC(C#N)CN1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.476668800000001,
"LogP": 1.04216,
"Molecular Weight": 270.34000000000003,
"QED": 0.7950681542299901
} | C14H18N6 | ['[4*]CC(C#N)CCC#N', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[4*]CC(C#N)CCC#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCC(NS(C)(=O)=O)CC1 | {
"ESOL (logS)": -6.330374200000003,
"LogP": -0.7311999999999952,
"Molecular Weight": 349.52100000000013,
"QED": 0.5666096236934298
} | C15H33N4O3S+ | ['[4*]C[C@@H]([4*])CC(C)C', '[5*][NH+](C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*][NH+](C)C', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COC(=O)c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CCNC3 | {
"ESOL (logS)": -4.029441000000001,
"LogP": 2.8132,
"Molecular Weight": 334.37500000000017,
"QED": 0.6953433715537984
} | C20H18N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CCNC3'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CCNC3', ['6', '16']]] |
CC1(COc2cccc(-c3ccc(F)nc3F)n2)CCn2cc([N+](=O)[O-])nc2O1 | {
"ESOL (logS)": -7.495160000000002,
"LogP": 3.146700000000001,
"Molecular Weight": 403.3450000000002,
"QED": 0.3660152432465393
} | C18H15F2N5O4 | ['[13*]C1(C)CCn2cc([N+](=O)[O-])nc2O1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cccc([14*])n1', '[16*]c1ccc(F)nc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[13*]C1(C)CCn2cc([N+](=O)[O-])nc2O1', ['8', '13']], ['[14*]c1cccc([14*])n1', '[16*]c1ccc(F)nc1F', ['14', '16']]] |
COc1ccc(C2=NNC(=O)C(C)C2C)cc1OC | {
"ESOL (logS)": -4.4965528,
"LogP": 1.8098999999999998,
"Molecular Weight": 262.309,
"QED": 0.9033664670181106
} | C14H18N2O3 | ['[3*]OC', '[16*]c1ccc(C2=NNC(=O)C(C)C2C)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(C2=NNC(=O)C(C)C2C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2=NNC(=O)C(C)C2C)cc1[16*]', ['3', '16']]] |
COc1ccc2c(c1)OCC(C(=O)Nc1ccc(C(C)=O)c(C)c1)C2 | {
"ESOL (logS)": -6.713716800000002,
"LogP": 3.396020000000002,
"Molecular Weight": 339.39100000000013,
"QED": 0.867317795057067
} | C20H21NO4 | ['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1COc2cc([16*])ccc2C1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCOCC(=O)Nc1cc(NC(C)=O)ccc1OC | {
"ESOL (logS)": -6.5610593999999995,
"LogP": 1.6285999999999998,
"Molecular Weight": 266.297,
"QED": 0.8200849687958407
} | C13H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([1... |
Cc1nc(C)c(C(=O)N(Cc2ccc(O)cc2)CC2CC2)o1 | {
"ESOL (logS)": -6.993366800000001,
"LogP": 3.0494400000000015,
"Molecular Weight": 300.35800000000006,
"QED": 0.9213031733712715
} | C17H20N2O3 | ['[14*]c1oc(C)nc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc(C)nc1C', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO | {
"ESOL (logS)": -11.759039200000004,
"LogP": 4.747200000000006,
"Molecular Weight": 278.436,
"QED": 0.5856021544983142
} | C18H30O2 | ['[7*]=CCCC(C)=O', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=C(C)CO'] | [['[7*]=CCCC(C)=O', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)CO', ['7', '7']]] |
CC(C)CN(NC(=O)c1cc(-c2ccccc2)no1)c1nc(C#N)ncc1Br | {
"ESOL (logS)": -8.739095200000001,
"LogP": 3.5731800000000025,
"Molecular Weight": 441.28900000000016,
"QED": 0.5829054159089349
} | C19H17BrN6O2 | ['[6*]C(=O)NN(CC(C)C)c1nc(C#N)ncc1Br', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[6*]C(=O)NN(CC(C)C)c1nc(C#N)ncc1Br', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCCc1ccccn1)Nc1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -5.8254096,
"LogP": 1.4214999999999998,
"Molecular Weight": 309.333,
"QED": 0.7425982482168191
} | C15H15N7O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cccc2c1OC[C@H](Cc1cc(NC3CC3)nc(N)[nH+]1)C2 | {
"ESOL (logS)": -6.2763276,
"LogP": 1.8545999999999996,
"Molecular Weight": 327.4080000000001,
"QED": 0.8755372556231309
} | C18H23N4O2+ | ['[3*]OC', '[15*][C@H]1COc2c([16*])cccc2C1', '[8*]C[8*]', '[14*]c1cc([14*])[nH+]c(N)n1', '[5*]N[5*]', '[15*]C1CC1'] | [['[3*]OC', '[15*][C@H]1COc2c([16*])cccc2C1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH+]c(N)n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C[8*]', '[14*]c1cc([14*])[nH+]c(N)n1', ['8', '14']], ['[8*]C[8*]', '[15*][C@H]1COc2c([16*])cccc2C1', ['8', '15']]] |
NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 | {
"ESOL (logS)": -7.612270600000002,
"LogP": 3.475900000000002,
"Molecular Weight": 399.4280000000001,
"QED": 0.4879928158568188
} | C19H17N3O5S | ['[16*]c1cc(S(N)(=O)=O)ccc1O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(S(N)(=O)=O)ccc1O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CN(C)C(CNCc1ccc(-n2cncn2)cc1)c1ccccc1 | {
"ESOL (logS)": -8.2925276,
"LogP": 2.6598000000000006,
"Molecular Weight": 321.42800000000005,
"QED": 0.7265961861914778
} | C19H23N5 | ['[5*]N(C)C', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1', '[16*]c1ccccc1'] | [['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOc1ncc(C(=O)N(C)Cc2nc(CC)no2)cc1Cl | {
"ESOL (logS)": -7.3788806,
"LogP": 2.3513,
"Molecular Weight": 324.76800000000003,
"QED": 0.810936607620035
} | C14H17ClN4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])... |
Cc1ccc(CCNC(=O)c2c(C)nc3ncccn23)o1 | {
"ESOL (logS)": -5.371111,
"LogP": 1.9116399999999998,
"Molecular Weight": 284.319,
"QED": 0.7940283042909567
} | C15H16N4O2 | ['[14*]c1ccc(C)o1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(C)nc2ncccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ncccn12', ['6', '14']], ['[4*]CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
NC(C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 | {
"ESOL (logS)": -6.509886000000002,
"LogP": 3.1677000000000017,
"Molecular Weight": 308.425,
"QED": 0.9427667878287102
} | C20H24N2O | ['[1*]C(=O)C([8*])N', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])N', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CC(C)(C)C)CC1 | {
"ESOL (logS)": -6.456093600000003,
"LogP": 2.8223400000000014,
"Molecular Weight": 345.4870000000002,
"QED": 0.9128568410603357
} | C20H31N3O2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
O=C(Cn1ccc2ccccc21)NCCNC(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -7.1024028,
"LogP": 1.8931,
"Molecular Weight": 337.379,
"QED": 0.6007881513753988
} | C19H19N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
C[C@H]1CCCN(C(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)C1 | {
"ESOL (logS)": -5.011459200000001,
"LogP": 2.543,
"Molecular Weight": 400.8660000000001,
"QED": 0.7174175452147638
} | C20H21ClN4O3 | ['[5*]N1CCC[C@H](C)C1', '[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2c([16*])cn(C)c2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2c([16*])cn(C)c2c1=O', ['6', '16']], ['[9*]n1c(=O)[nH]c2c([16*])cn(C)c2c1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COc1ccc(C2(C#N)CCN(C3(C(=O)O)CC3)CC2)cc1OC1CCCC1 | {
"ESOL (logS)": -8.467068600000001,
"LogP": 3.490980000000003,
"Molecular Weight": 384.4760000000002,
"QED": 0.8083434614082491
} | C22H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCC([15*])(C#N)CC1', '[15*]C1([15*])CC1', '[6*]C(=O)O', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[15*]C1([15*])CC1', '[5*]N1CCC([15*])(C#N)CC1', ['4', '5']], ['[6*]C(=O)O', '[15*]C1([15*])CC1', ['6', '15']], ['[5*]N1CCC([15*])(C#N)CC1', '[16*]c1ccc([16*])... |
CCCOC(=O)c1cc(-c2ccc(O)cc2)nn1C | {
"ESOL (logS)": -5.5043016,
"LogP": 2.3594999999999997,
"Molecular Weight": 260.293,
"QED": 0.8570001081698603
} | C14H16N2O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCS(=O)(=O)N(C)C1CCN(C(=O)C2CC=CC2)CC1 | {
"ESOL (logS)": -5.2364418,
"LogP": 1.2250999999999999,
"Molecular Weight": 300.4240000000001,
"QED": 0.7337059940395021
} | C14H24N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']]] |
Cc1cc(C#N)cc(C(=O)NC(C)(C)CS(C)(=O)=NC#N)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl | {
"ESOL (logS)": -10.772899800000001,
"LogP": 4.202880000000003,
"Molecular Weight": 617.917,
"QED": 0.3747999593134559
} | C24H22BrClN8O3S | ['[16*]c1cc(C#N)cc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)CS(C)(=O)=NC#N', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(Br)cc1[14*]', '[14*]c1ncccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CS(C)(=O)=NC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)cc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(Br)cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C#N)cc(C)c1[16*]', ['6', '16']],... |
NNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2 | {
"ESOL (logS)": -3.4584458,
"LogP": 1.2168999999999996,
"Molecular Weight": 295.77400000000006,
"QED": 0.48783795514583755
} | C13H18ClN5O | ['[6*]C(=O)NN', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', '[9*]n1cnc(Cl)n1'] | [['[6*]C(=O)NN', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', ['6', '15']], ['[9*]n1cnc(Cl)n1', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', ['9', '15']]] |
COc1cc(C(C)Nc2ncccc2C#N)ccc1OCCO | {
"ESOL (logS)": -8.0136438,
"LogP": 2.506080000000001,
"Molecular Weight": 313.3570000000001,
"QED": 0.8164098350462503
} | C17H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ncccc1C#N', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1C | {
"ESOL (logS)": -5.1577704,
"LogP": 2.1632,
"Molecular Weight": 322.4120000000001,
"QED": 0.8700293092919994
} | C19H22N4O | ['[14*]c1ccc(C)n1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[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)n1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cnn(Cc2cccc3ccccc23)c1 | {
"ESOL (logS)": -6.395905800000001,
"LogP": 3.7642000000000024,
"Molecular Weight": 359.4290000000001,
"QED": 0.6691676659396935
} | C22H21N3O2 | ['[10*]N1C(=O)[C@H]2CCCC[C@H]2C1=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']], ['[10*]N1C(=O)[C@H]2CCCC[C@H]2C1=O', '[9*]n1cc([16*])cn1', ['10', '16']]] |
CCc1cccc(C)c1NC(=O)CSc1nc(C2CCCO2)n[nH]1 | {
"ESOL (logS)": -8.0184538,
"LogP": 3.2578200000000006,
"Molecular Weight": 346.4560000000001,
"QED": 0.7849302290884282
} | C17H22N4O2S | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[13*]C1CCCO1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
CC(NCC1(c2cccc(F)c2)CCOCC1)c1nc(C2CC2)no1 | {
"ESOL (logS)": -8.2212046,
"LogP": 3.4851000000000028,
"Molecular Weight": 345.41800000000006,
"QED": 0.8683788426626156
} | C19H24FN3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1', ['15', '16']]] |
CC(C)c1ccc(NC(=O)CNS(=O)(=O)c2cnn(C)c2)cc1 | {
"ESOL (logS)": -6.823900399999999,
"LogP": 1.4605,
"Molecular Weight": 336.41700000000003,
"QED": 0.8350358062279234
} | C15H20N4O3S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#CC1CCCC1N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -4.2808174,
"LogP": 2.5008800000000004,
"Molecular Weight": 255.365,
"QED": 0.8131287416984132
} | C16H21N3 | ['[15*]C1CCCC1C#N', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCC1C#N', ['5', '15']]] |
COc1cc(OC)c(NC(=O)C(NC(C)=O)C(C)C)cc1Cl | {
"ESOL (logS)": -7.4700672,
"LogP": 2.4564000000000004,
"Molecular Weight": 328.79600000000005,
"QED": 0.8406509797964002
} | C15H21ClN2O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']... |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -10.2967638,
"LogP": 1.1742,
"Molecular Weight": 469.5190000000001,
"QED": 0.34929204611354514
} | C23H23N3O6S | ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12'] | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCc1nnc(NC(=O)Cn2c(=O)[nH]c3ccccc32)s1 | {
"ESOL (logS)": -8.2417286,
"LogP": 2.5525,
"Molecular Weight": 345.42800000000005,
"QED": 0.6436925895494886
} | C16H19N5O2S | ['[8*]CCCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', ['8', '9']], ['[8*]CCCCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1c(F)cccc1NC(=O)C(C)Sc1ccccn1 | {
"ESOL (logS)": -6.634755200000001,
"LogP": 3.6484200000000016,
"Molecular Weight": 290.363,
"QED": 0.8739681015478097
} | C15H15FN2OS | ['[16*]c1cccc(F)c1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[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*]c1cccc(F)c1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
O=C(OCC(CC1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 | {
"ESOL (logS)": -15.413523600000003,
"LogP": 7.491900000000008,
"Molecular Weight": 652.843,
"QED": 0.15464627717838228
} | C41H44N6O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([8*])C[8*]', '[15*]C1CCNCC1', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([8*])C[8*]', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC([8*])C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', [... |
Cc1ccc(Cl)c(Oc2ncnc3c2cnn3C)c1 | {
"ESOL (logS)": -4.657182800000001,
"LogP": 3.117420000000002,
"Molecular Weight": 274.71100000000007,
"QED": 0.7203922763895954
} | C13H11ClN4O | ['[16*]c1cc(C)ccc1Cl', '[3*]O[3*]', '[14*]c1ncnc2c1cnn2C'] | [['[3*]O[3*]', '[14*]c1ncnc2c1cnn2C', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1Cl', ['3', '16']]] |
O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -10.204503000000003,
"LogP": 5.277000000000002,
"Molecular Weight": 504.51500000000016,
"QED": 0.37228367674114304
} | C22H15F3N4O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16... |
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC(=O)N(C)C | {
"ESOL (logS)": -6.000602400000001,
"LogP": 2.2605199999999996,
"Molecular Weight": 339.75400000000013,
"QED": 0.9267228033747892
} | C15H15ClFN3O3 | ['[14*]c1noc(C)c1[16*]', '[16*]c1c(F)cccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(F)cccc1Cl', ['14', '16']]] |
C/[NH+]=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1ccoc1C | {
"ESOL (logS)": -6.191659000000001,
"LogP": 1.4972400000000001,
"Molecular Weight": 339.41900000000015,
"QED": 0.48500826378594164
} | C19H23N4O2+ | ['[5*]NC(N[5*])=[NH+]C', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(C)cc1', '[4*]C[8*]', '[16*]c1ccoc1C'] | [['[4*]C[8*]', '[5*]NC(N[5*])=[NH+]C', ['4', '5']], ['[4*]C[8*]', '[5*]NC(N[5*])=[NH+]C', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1cccc2c1OCO2 | {
"ESOL (logS)": -4.747833,
"LogP": 2.742940000000001,
"Molecular Weight": 327.38400000000007,
"QED": 0.8509198968289665
} | C18H21N3O3 | ['[16*]c1c(C)nn(C)c1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCO2', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']]] |
NC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1 | {
"ESOL (logS)": -8.2511638,
"LogP": 2.5097999999999994,
"Molecular Weight": 502.57900000000035,
"QED": 0.4690474401813006
} | C26H30N8O3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*... |
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O | {
"ESOL (logS)": -24.0447392,
"LogP": -1.5316599999999987,
"Molecular Weight": 973.1749999999997,
"QED": 0.02240191907162156
} | C46H64N14O8S | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1cccs1', '[5... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]',... |
Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ccsc3n2)cc1 | {
"ESOL (logS)": -13.599802400000003,
"LogP": 7.393420000000006,
"Molecular Weight": 619.6690000000001,
"QED": 0.18724759629958196
} | C32H28F3N5O3S | ['[16*]c1ccc(C)c([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2ccsc2n1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccsc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*]... |
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