smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)c1cc2c(cc1NC(=O)c1ccncc1F)OCO2 | {
"ESOL (logS)": -5.0527272000000005,
"LogP": 2.4043,
"Molecular Weight": 302.2610000000001,
"QED": 0.8809253579644899
} | C15H11FN2O4 | ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCO2', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']]] |
O=C(NCC1(c2ccc(Cl)cc2)CC1)NC1CCCCC1O | {
"ESOL (logS)": -6.345392200000001,
"LogP": 2.9743000000000017,
"Molecular Weight": 322.83600000000007,
"QED": 0.7977775126788779
} | C17H23ClN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[15*]C1CCCCC1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1O', ['5', '15']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
Cc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1 | {
"ESOL (logS)": -10.530961800000002,
"LogP": 3.573520000000002,
"Molecular Weight": 393.49100000000004,
"QED": 0.5125328419458919
} | C22H27N5O2 | ['[14*]c1ncc(C)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N(C)C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '... |
Cc1ncc2c(n1)CCCC2NC(=O)Cn1nccc1C | {
"ESOL (logS)": -4.3679324,
"LogP": 1.4837399999999998,
"Molecular Weight": 285.35100000000006,
"QED": 0.9268849411152401
} | C15H19N5O | ['[5*]NC1CCCc2nc(C)ncc21', '[1*]C(=O)C[8*]', '[9*]n1nccc1C'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCCc2nc(C)ncc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nccc1C', ['8', '9']]] |
COc1cc(C)c(C)cc1C(=O)CNc1ccccc1C#N | {
"ESOL (logS)": -7.226462400000002,
"LogP": 3.4785200000000023,
"Molecular Weight": 294.35400000000004,
"QED": 0.8575613236642212
} | C18H18N2O2 | ['[3*]OC', '[16*]c1cc(C)c(C)cc1[16*]', '[4*]CC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[3*]OC', '[16*]c1cc(C)c(C)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1cc(C)c(C)cc1[16*]', ['6', '16']]] |
CCCOc1cc2c(cc1OCC)CCNC2CC#N | {
"ESOL (logS)": -7.5250422,
"LogP": 2.9745800000000013,
"Molecular Weight": 274.3639999999999,
"QED": 0.8661532067715839
} | C16H22N2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cc2c(cc1[16*])C(CC#N)NCC2', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])C(CC#N)NCC2', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])C(CC#N)NCC2', ['3', '16']]] |
COc1ccc(C(=O)/C=C/C2=C/C(=C\NCCCNc3ccnc4cc(Cl)ccc34)C(=O)C(C)=C2)cc1 | {
"ESOL (logS)": -13.721039000000005,
"LogP": 6.066800000000005,
"Molecular Weight": 514.0250000000002,
"QED": 0.19454002851214713
} | C30H28ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[5*]N/C=C1\\C=C(C=[7*])C=C(C)C1=O', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N/C=C1\\C=C(C=[7*])C=C(C)C1=O', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[5*]N/C=C1\\C=C(C=[7*])C=C(C... |
Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c(F)cccc3Cl)nnc12 | {
"ESOL (logS)": -6.6604822000000015,
"LogP": 3.877620000000003,
"Molecular Weight": 411.868,
"QED": 0.5118139862681748
} | C21H19ClFN5O | ['[14*]c1nnc2c(C)nc3ccc([16*])cc3n12', '[4*]C[8*]', '[5*]N1CCOCC1', '[16*]c1c(F)cccc1Cl'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2c(C)nc3ccc([16*])cc3n12', ['8', '16']], ['[14*]c1nnc2c(C)nc3ccc([16*])cc3n12', '[16*]c1c(F)cccc1Cl', ['14', '16']]] |
CN1CCC[C@H]1COc1cc(F)cc(Nc2ccc(I)cc2F)c1C(N)=O | {
"ESOL (logS)": -9.352672600000002,
"LogP": 3.8849000000000027,
"Molecular Weight": 487.2880000000001,
"QED": 0.6075537481855102
} | C19H20F2IN3O2 | ['[13*][C@@H]1CCCN1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(F)cc([16*])c1[16*]', '[5*]N[5*]', '[16*]c1ccc(I)cc1F', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(F)cc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)cc([16*])c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1F', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cc(F)cc([16*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCN1C', ['8', '13']]] |
CC1(C)[C@@H](OS(=O)(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H](C4(C)CC4(Cl)Cl)CC[C@]3(COS(=O)(=O)O)CC[C@]21C | {
"ESOL (logS)": -12.829088600000006,
"LogP": 7.659200000000009,
"Molecular Weight": 685.7730000000001,
"QED": 0.21564116368670969
} | C31H50Cl2O8S2 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C6(C)CC6(Cl)Cl)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]OS(=O)(=O)O', '[4*]C[8*]', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C6(C)CC6(Cl)Cl)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[4*]C[8*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C6(C)CC6(Cl)Cl)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C... |
CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C | {
"ESOL (logS)": -15.195204000000015,
"LogP": -1.3552999999999833,
"Molecular Weight": 1077.2650000000008,
"QED": 0.04825035496263035
} | C53H88O22 | ['[7*]=C(C)C', '[4*]C[C@]([8*])(O)CCC=[7*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[15*][C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H]([15*])C(C)(C)[C@@H]3CC[C@]12C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1[15*]', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1... | [['[3*]O[3*]', '[4*]C[C@]([8*])(O)CCC=[7*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C... |
O=C(NC1(CO)CCCC1)c1cc(Cl)ccc1F | {
"ESOL (logS)": -5.0644778,
"LogP": 2.5140000000000002,
"Molecular Weight": 271.719,
"QED": 0.8874671420343011
} | C13H15ClFNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[8*]CO', '[16*]c1cc(Cl)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1F', ['6', '16']], ['[8*]CO', '[15*]C1([15*])CCCC1', ['8', '15']]] |
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O | {
"ESOL (logS)": -12.888597,
"LogP": 2.6541000000000006,
"Molecular Weight": 368.4700000000002,
"QED": 0.34028146770145945
} | C20H32O6 | ['[7*]=C[C@@H](O)CCCCC', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', '[8*]CC(=O)CCCCC(=O)O'] | [['[7*]=C[C@@H](O)CCCCC', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', ['7', '7']], ['[8*]CC(=O)CCCCC(=O)O', '[7*]=C[C@H]1[C@H](O)CC(=O)[C@@H]1[15*]', ['8', '15']]] |
CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C | {
"ESOL (logS)": -7.598582600000003,
"LogP": 3.378000000000002,
"Molecular Weight": 526.5230000000003,
"QED": 0.43617735171746685
} | C25H25F3N8O2 | ['[1*]C(C)=O', '[5*]N1CCN([10*])C(=O)C1(C)C', '[16*]c1cccc([16*])c1', '[14*]c1cc([16*])c2c(N)ncnn12', '[9*]n1nccc1[14*]', '[8*]CC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCN([10*])C(=O)C1(C)C', ['1', '5']], ['[8*]CC(F)(F)F', '[9*]n1nccc1[14*]', ['8', '9']], ['[5*]N1CCN([10*])C(=O)C1(C)C', '[16*]c1cccc([16*])c1', ['10', '16']], ['[14*]c1cc([16*])c2c(N)ncnn12', '[16*]c1cccc([16*])c1', ['14', '16']], ['[9*]n1nccc1[14*]', '[14*]c1cc([16*])c2c(N)ncnn12', ['14', '16']]... |
CC(C)(O)C1Cc2c(ccc3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1 | {
"ESOL (logS)": -4.7490998000000015,
"LogP": 2.878700000000001,
"Molecular Weight": 356.37400000000014,
"QED": 0.765663135760306
} | C20H20O6 | ['[8*]C(C)(C)O', '[13*]C1Cc2c(ccc3c2O[C@H]([13*])CC3=O)O1', '[16*]c1ccc(O)cc1O'] | [['[8*]C(C)(C)O', '[13*]C1Cc2c(ccc3c2O[C@H]([13*])CC3=O)O1', ['8', '13']], ['[13*]C1Cc2c(ccc3c2O[C@H]([13*])CC3=O)O1', '[16*]c1ccc(O)cc1O', ['13', '16']]] |
O=C(c1c(F)cccc1F)N1CCCC1c1nc(C2CC2)no1 | {
"ESOL (logS)": -5.7933032,
"LogP": 3.2025000000000015,
"Molecular Weight": 319.31100000000004,
"QED": 0.8714788089927454
} | C16H15F2N3O2 | ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCCCS(=O)(=O)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 | {
"ESOL (logS)": -10.252536600000003,
"LogP": 3.7264000000000026,
"Molecular Weight": 388.53300000000013,
"QED": 0.6914473715443876
} | C21H28N2O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(/C=C/c1ccc2ccccc2c1)c1ccccc1O | {
"ESOL (logS)": -6.360922800000003,
"LogP": 4.441500000000003,
"Molecular Weight": 274.319,
"QED": 0.5659531338536388
} | C19H14O2 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', '[16*]c1ccccc1O'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccccc1O', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', ['7', '7']]] |
O=C(Nc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.6512448,
"LogP": 6.643500000000003,
"Molecular Weight": 409.329,
"QED": 0.4827396497986794
} | C21H13F6NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1'... |
O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)c1csnn1 | {
"ESOL (logS)": -6.647787000000001,
"LogP": 3.5074000000000014,
"Molecular Weight": 349.37500000000006,
"QED": 0.6058192685945373
} | C17H11N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1nncs1)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.453877800000001,
"LogP": 2.8092000000000006,
"Molecular Weight": 273.239,
"QED": 0.9149554327261779
} | C10H6F3N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(NC(=O)N2CCN(Cc3csc(CC)n3)CC2)cc1F | {
"ESOL (logS)": -8.581090000000003,
"LogP": 3.5930000000000026,
"Molecular Weight": 392.50000000000017,
"QED": 0.8162189741232467
} | C19H25FN4O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc(... |
O=C(C1COc2ccc(Cl)cc2C1)N1CCCC(n2cccn2)C1 | {
"ESOL (logS)": -5.059465000000001,
"LogP": 2.9513000000000016,
"Molecular Weight": 345.83,
"QED": 0.8403750616694635
} | C18H20ClN3O2 | ['[1*]C([6*])=O', '[15*]C1COc2ccc(Cl)cc2C1', '[5*]N1CCCC([15*])C1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(Cl)cc2C1', ['6', '15']], ['[9*]n1cccn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)NC(C)c1ccccc1)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -10.842758400000003,
"LogP": 4.222640000000004,
"Molecular Weight": 454.5960000000001,
"QED": 0.5326353793934144
} | C24H30N4O3S | ['[12*]S(=O)(=O)c1c(C)n[nH]c1C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(... |
Cc1nn(C)c(-c2cc(Br)ccc2F)c1N | {
"ESOL (logS)": -3.8915900000000008,
"LogP": 2.87932,
"Molecular Weight": 284.13200000000006,
"QED": 0.8746712192417848
} | C11H11BrFN3 | ['[14*]c1c(N)c(C)nn1C', '[16*]c1cc(Br)ccc1F'] | [['[14*]c1c(N)c(C)nn1C', '[16*]c1cc(Br)ccc1F', ['14', '16']]] |
CC(=O)c1ccc(NC(=O)COc2cccc3ccc(C)nc23)cc1 | {
"ESOL (logS)": -7.654016600000001,
"LogP": 3.763320000000002,
"Molecular Weight": 334.37500000000006,
"QED": 0.721384334020692
} | C20H18N2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOCCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1 | {
"ESOL (logS)": -5.8697066,
"LogP": 0.4386,
"Molecular Weight": 286.35300000000007,
"QED": 0.5837569982524485
} | C12H18N2O4S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(N)cc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)cc(S(C)(=O)=O)c1', ['6', '16']]] |
Cc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1 | {
"ESOL (logS)": -6.334349600000003,
"LogP": 3.788020000000003,
"Molecular Weight": 336.4350000000001,
"QED": 0.9269581589882179
} | C21H24N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COc1ccc(C(=O)N2CCOCC2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O | {
"ESOL (logS)": -12.401998400000004,
"LogP": 7.2854400000000075,
"Molecular Weight": 633.576,
"QED": 0.22309421819154898
} | C34H34Cl2N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[9*]n1c([14*])nc2c1C(c1ccc(Cl)cc1C)N([10*])C2=O', '[8*]C(C)C', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])nc2c1C(c1ccc(Cl)cc1C)N([10*])C2=O', ['8', '9']], ['[9*]n1c([14*])nc2c1C(c1ccc(Cl)cc1C)N([10*])C2=O', '[16*]c1cc(Cl)ccc1C', [... |
Cc1ccc(C(N)=O)cc1NC(=O)Nc1ccc2c(c1)CC(=O)N2 | {
"ESOL (logS)": -5.0153956,
"LogP": 2.23252,
"Molecular Weight": 324.3400000000001,
"QED": 0.6939462947291618
} | C17H16N4O3 | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CN(C(=O)c1cccn2cncc12)c1ccccc1 | {
"ESOL (logS)": -4.324858800000001,
"LogP": 2.610900000000001,
"Molecular Weight": 251.28900000000002,
"QED": 0.7017767852165222
} | C15H13N3O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccn2cncc12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccn2cncc12', ['6', '16']]] |
N#Cc1ccc(N2CCCC(NC(=O)NCC(F)(F)F)C2)c(F)c1 | {
"ESOL (logS)": -5.4571728,
"LogP": 2.52768,
"Molecular Weight": 344.31200000000007,
"QED": 0.8282466071456772
} | C15H16F4N4O | ['[16*]c1ccc(C#N)cc1F', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccc(C#N)cc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
C#Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)OC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cnc1OCC1CCOCC1 | {
"ESOL (logS)": -18.243767600000005,
"LogP": 7.827800000000009,
"Molecular Weight": 868.4279999999999,
"QED": 0.11959774245338699
} | C46H47ClFN5O7S | ['[12*]S(=O)(=O)c1cnc([14*])c(C#C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)OC1', '[3*]O[3*]', '[16*]c1cc2cc[nH]c2cc1F', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cnc([14*])c(C#C)c1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2cc[nH]c2cc1F', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)OC1', '[5*]N1CCN([5*])C... |
Cc1cc(C)c(NC(=O)CNC(=O)c2ccco2)c(C)c1 | {
"ESOL (logS)": -5.866469,
"LogP": 2.573360000000001,
"Molecular Weight": 286.331,
"QED": 0.9070679595825919
} | C16H18N2O3 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(=O)Nc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -5.596232799999999,
"LogP": 3.1755000000000004,
"Molecular Weight": 290.26899999999995,
"QED": 0.9117972154641513
} | C15H12F2N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C#CCN1CCN(C(C)c2nnc(CC(C)C)o2)CC1 | {
"ESOL (logS)": -5.9189178,
"LogP": 1.5798999999999996,
"Molecular Weight": 276.38400000000007,
"QED": 0.7641022193675969
} | C15H24N4O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C', '[14*]c1nnc([14*])o1', '[8*]CC(C)C'] | [['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CC(C)CNC(=O)c1ccccc1NCc1ccc(C#N)cc1 | {
"ESOL (logS)": -8.0962548,
"LogP": 3.556180000000002,
"Molecular Weight": 307.397,
"QED": 0.857378043156515
} | C19H21N3O | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
COC(=O)CC[C@H]1NC(=O)c2cc(OC)c(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2NC1=O | {
"ESOL (logS)": -9.5928736,
"LogP": 3.9888000000000012,
"Molecular Weight": 547.4080000000001,
"QED": 0.37153427512712767
} | C23H19F6N3O6 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[13*][C@H]1NC(=O)c2cc([16*])c([16*])cc2NC1=O', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1NC(=O)c2cc([16*])c([16*])cc2NC1=O', ['3', '16']], ['[5*]N[5*]', '[13*][C@H]1NC(=O)c2cc([16*])c([16*])cc2NC1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', ... |
CC(C)C(CNC(=O)Nc1ccc(CC#N)cc1)N1CCOCC1 | {
"ESOL (logS)": -7.338195800000001,
"LogP": 2.2309800000000006,
"Molecular Weight": 330.4320000000002,
"QED": 0.8383684859260953
} | C18H26N4O2 | ['[4*]CC([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC#N', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1 | {
"ESOL (logS)": -7.0118756000000015,
"LogP": 3.6194000000000015,
"Molecular Weight": 375.42800000000017,
"QED": 0.7535591218086521
} | C22H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[10*]N1Cc2nc3c([16*])cccc3c(N)c2C1=O', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[10*]N1Cc2nc3c([16*])cccc3c(N)c2C1=O', '[15*]C1CC1', ['10', '15']], ['[16*]c1ccc([16*])c([16*])c1', '[10*]N1Cc2nc3c([16*])cccc3c(N)c2C1=O', ['16', '16']]] |
CC(C)CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccnc3)C[C@H]1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.948101000000001,
"LogP": 2.709699999999999,
"Molecular Weight": 531.4500000000003,
"QED": 0.49513425197410355
} | C21H27F6N3O6 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H]2C[C@H]([15*])[C@@H](C1)O2', '[4*]C[8*]', '[16*]c1cccnc1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@H]2C[C@H]([15*])[C@@H](C1)O2', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]2C[C@H]([15*])[C@@H](C1)O2', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cscc1-c1nc2ccc(N)cc2s1 | {
"ESOL (logS)": -4.244146600000001,
"LogP": 3.915420000000001,
"Molecular Weight": 246.36,
"QED": 0.6609776066617241
} | C12H10N2S2 | ['[16*]c1cscc1C', '[14*]c1nc2ccc(N)cc2s1'] | [['[14*]c1nc2ccc(N)cc2s1', '[16*]c1cscc1C', ['14', '16']]] |
O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1ccccc1O | {
"ESOL (logS)": -6.245864600000001,
"LogP": 1.5145000000000004,
"Molecular Weight": 346.4080000000001,
"QED": 0.8592108004035032
} | C17H18N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCc2ccccc21', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2ccccc21', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
Cc1ccccc1Cn1nnc(-c2cccnc2)n1 | {
"ESOL (logS)": -4.6058632,
"LogP": 2.0918200000000002,
"Molecular Weight": 251.29300000000003,
"QED": 0.7148963438215865
} | C14H13N5 | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1nc2ccc(CC(=O)N3CCN(CCO)CC3)cc2[nH]1 | {
"ESOL (logS)": -4.6254452,
"LogP": 0.5503199999999998,
"Molecular Weight": 302.378,
"QED": 0.8650074770562162
} | C16H22N4O2 | ['[16*]c1ccc2nc(C)[nH]c2c1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2nc(C)[nH]c2c1', ['8', '16']]] |
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O | {
"ESOL (logS)": -8.981427000000002,
"LogP": 3.296200000000001,
"Molecular Weight": 410.45500000000015,
"QED": 0.45545132883221845
} | C20H18N4O4S | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccccc1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1O', ['14', '16']]] |
Cc1cc(C(=O)N(CCC(N)=O)Cc2ccccc2)sc1C | {
"ESOL (logS)": -7.793967400000001,
"LogP": 2.882740000000001,
"Molecular Weight": 316.42600000000004,
"QED": 0.8903900910266738
} | C17H20N2O2S | ['[14*]c1cc(C)c(C)s1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC(N)=O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5 | {
"ESOL (logS)": -6.792076800000001,
"LogP": 2.4712000000000005,
"Molecular Weight": 488.58400000000023,
"QED": 0.6124628428442511
} | C29H32N2O5 | ['[10*]N1C(=O)[C@@H]([15*])CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2', '[8*]CCO', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)[C@@H]([15*])CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2', ['8', '10']], ['[8*]CCO', '[10*]N1C(=O)[C@@H]([15*])CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ncccc1C(=O)N1CCCN(C)CC1 | {
"ESOL (logS)": -4.2212542,
"LogP": 1.258,
"Molecular Weight": 263.34099999999995,
"QED": 0.8233386550443684
} | C14H21N3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
Cc1nnc(CN(C)C(=O)N[C@@H](C)CCc2ccc(F)c(F)c2)n1C | {
"ESOL (logS)": -7.7442708,
"LogP": 2.56442,
"Molecular Weight": 351.40100000000007,
"QED": 0.8699743842190744
} | C17H23F2N5O | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](C)CC[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@@H](C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']], ['[4*][C@@H](C)CC[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)c1cccc(OCCN2CC(CO)CC2=O)c1 | {
"ESOL (logS)": -7.0143048,
"LogP": 2.0296000000000003,
"Molecular Weight": 277.3639999999999,
"QED": 0.8652934432514382
} | C16H23NO3 | ['[8*]C(C)C', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CO', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -7.533832000000002,
"LogP": 3.5600000000000023,
"Molecular Weight": 314.36,
"QED": 0.9171191769259476
} | C18H19FN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F... |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(O)CC1 | {
"ESOL (logS)": -6.0234442,
"LogP": 1.5443,
"Molecular Weight": 328.7960000000001,
"QED": 0.629812507662634
} | C15H21ClN2O4 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']]] |
C#CCN1CCN(C(C)C(=O)NCc2cccs2)CC1 | {
"ESOL (logS)": -5.649072000000001,
"LogP": 1.0036000000000005,
"Molecular Weight": 291.4200000000001,
"QED": 0.8223799141040677
} | C15H21N3OS | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCCO2 | {
"ESOL (logS)": -8.894150800000002,
"LogP": 2.905000000000001,
"Molecular Weight": 425.48400000000026,
"QED": 0.5376927887149073
} | C18H19NO7S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1c([16*])cc2c(c1[16*])OCCO2', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[7*]=Cc1c([16*])cc2c(c1[16*])OCCO2', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[7*]=Cc1c([16*])cc2c(c1[16*])OCCO2', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1c([16*])cc2c(c1[16*])OCCO... |
CCN(CC)C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 | {
"ESOL (logS)": -6.627699000000002,
"LogP": 2.2454,
"Molecular Weight": 312.43500000000006,
"QED": 0.906529024973954
} | C15H24N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CN(Cc1nccs1)C(=O)NCc1ccc(C(=O)NC2CC2)cc1 | {
"ESOL (logS)": -7.516975,
"LogP": 2.376900000000001,
"Molecular Weight": 344.44000000000005,
"QED": 0.8447901564026673
} | C17H20N4O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nccs1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[... |
Cn1cc(Cl)nc(N2CCC(Oc3ccccc3Cl)CC2)c1=O | {
"ESOL (logS)": -5.901256400000002,
"LogP": 3.134900000000002,
"Molecular Weight": 354.23700000000014,
"QED": 0.8497905808355717
} | C16H17Cl2N3O2 | ['[14*]c1nc(Cl)cn(C)c1=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(Cl)cn(C)c1=O', ['5', '14']]] |
O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(CCc2ccccc2)CC1 | {
"ESOL (logS)": -7.4925812,
"LogP": 1.6913999999999996,
"Molecular Weight": 399.51600000000013,
"QED": 0.739890015935225
} | C21H25N3O3S | ['[10*]N1C(=O)c2ccccc2S1(=O)=O', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1ccccc1F)c1ccc(N2CCCCC2=O)cc1 | {
"ESOL (logS)": -6.687238200000001,
"LogP": 3.2726000000000024,
"Molecular Weight": 326.3710000000001,
"QED": 0.9372773569254753
} | C19H19FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[10*]N1CCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1ccc(NC(=O)OC(C)(C)C)c(NC(=O)C2CC=CC2)c1 | {
"ESOL (logS)": -6.9514270000000025,
"LogP": 3.946900000000003,
"Molecular Weight": 332.4000000000001,
"QED": 0.818660911409677
} | C18H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['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... |
COc1ccc(-c2noc(C(C)C)n2)cc1 | {
"ESOL (logS)": -4.956405200000001,
"LogP": 2.8686000000000016,
"Molecular Weight": 218.256,
"QED": 0.7943332093011606
} | C12H14N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COCCN1CCN(S(=O)(=O)c2cccc(F)c2F)CC1=O | {
"ESOL (logS)": -5.628715800000001,
"LogP": 0.44410000000000016,
"Molecular Weight": 334.3440000000001,
"QED": 0.7838616672940338
} | C13H16F2N2O4S | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[12*]S(=O)(=O)c1cccc(F)c1F'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CCN([10*])C(=O)C1', '[12*]S(=O)(=O)c1cccc(F)c1F', ['5', '12']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']]] |
CN(C)S(=O)(=O)c1cccc(NC(=O)COc2cccc3ccccc23)c1 | {
"ESOL (logS)": -8.2914214,
"LogP": 3.1076000000000015,
"Molecular Weight": 384.4570000000001,
"QED": 0.7085423529859648
} | C20H20N2O4S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
Cc1ccc(NC(=O)CSc2ncccc2N)cc1 | {
"ESOL (logS)": -5.8017408,
"LogP": 2.7030200000000004,
"Molecular Weight": 273.361,
"QED": 0.8404238448978784
} | C14H15N3OS | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncccc1N', ['11', '14']]] |
COc1cc(C)c2c(-c3cccc(C)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O | {
"ESOL (logS)": -13.582930000000005,
"LogP": 5.010940000000002,
"Molecular Weight": 511.6190000000004,
"QED": 0.27905633452380363
} | C28H37N3O6 | ['[3*]OC', '[14*]c1cc(C)c2c([16*])c([16*])cc([16*])c2n1', '[16*]c1cccc(C)c1', '[3*]OC', '[5*]N[5*]', '[4*]C(C)CCCN', 'O=C(O)CCC(=O)O'] | [['[3*]OC', '[14*]c1cc(C)c2c([16*])c([16*])cc([16*])c2n1', ['3', '14']], ['[3*]OC', '[14*]c1cc(C)c2c([16*])c([16*])cc([16*])c2n1', ['3', '16']], ['[4*]C(C)CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c2c([16*])c([16*])cc([16*])c2n1', ['5', '16']], ['[14*]c1cc(C)c2c([16*])c([16*])cc([16*])c2n1', '[16*]c1c... |
CC(C)CNC(=O)c1ccccc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -6.703175200000002,
"LogP": 2.2470000000000008,
"Molecular Weight": 324.4460000000002,
"QED": 0.9031347047801171
} | C16H24N2O3S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccccc1[16*]', ['6', '16']]] |
O=C(NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1)c1ccncc1 | {
"ESOL (logS)": -6.937036000000003,
"LogP": 4.172400000000003,
"Molecular Weight": 426.5200000000001,
"QED": 0.6158441341608315
} | C26H26N4O2 | ['[6*]C(=O)NNC([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[15*]C12CC3CC(CC(C3)C1)C2', '[16*]c1ccncc1'] | [['[6*]C(=O)NNC([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[15*]C12CC3CC(CC(C3)C1)C2', '[14*]c1cc([16*])c2ccccc2n1', ['15', '16']]] |
Cc1ccc(C)c(CC(=O)Nc2ccc3c(c2)NC(=O)CS3)c1 | {
"ESOL (logS)": -5.976979400000001,
"LogP": 3.5288400000000015,
"Molecular Weight": 326.4210000000001,
"QED": 0.9070084580443014
} | C18H18N2O2S | ['[16*]c1cc(C)ccc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CS2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CS2', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CC1(C)CC(NC(=O)c2ccncc2)CC(C)(C)N1O.Cl | {
"ESOL (logS)": -4.5354598,
"LogP": 2.6440000000000006,
"Molecular Weight": 313.829,
"QED": 0.8806829561165107
} | C15H24ClN3O2 | ['[15*]C1CC(C)(C)N(O)C(C)(C)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC(C)(C)N(O)C(C)(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
CC(=O)Nc1cccc(C(=O)NC2CCCCCC2)c1 | {
"ESOL (logS)": -5.4485448000000005,
"LogP": 3.0976000000000017,
"Molecular Weight": 274.364,
"QED": 0.8320649808220679
} | C16H22N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1 | {
"ESOL (logS)": -8.680330600000001,
"LogP": 4.075700000000002,
"Molecular Weight": 359.4580000000001,
"QED": 0.48569248204329835
} | C20H17N5S | ['[16*]c1ccccc1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccccn1', ['14', '14']]] |
CSc1nc(C(=O)N(C)Cc2ccc(C#N)cc2)c2ccccn12 | {
"ESOL (logS)": -6.571854400000001,
"LogP": 3.2000800000000016,
"Molecular Weight": 336.42,
"QED": 0.6865284328671246
} | C18H16N4OS | ['[11*]SC', '[14*]c1nc([14*])n2ccccc12', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n2ccccc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[11*]SC', '[14*]c1nc([14*])n2ccccc12', ['11', '14']]] |
N#C/C(C(=O)Nc1ccc(N)cc1)=C(/O)C1CC1 | {
"ESOL (logS)": -4.3366266,
"LogP": 1.95298,
"Molecular Weight": 243.26599999999996,
"QED": 0.32677021289721697
} | C13H13N3O2 | ['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[16*]c1ccc(N)cc1', '[7*]=C(O)C1CC1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1', ['5', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=C(O)C1CC1', ['7', '7']]] |
COC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1C | {
"ESOL (logS)": -5.227402000000001,
"LogP": 2.798840000000001,
"Molecular Weight": 290.3440000000001,
"QED": 0.8825480039736046
} | C14H14N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
O=C(c1ccncc1)N1CCCC(c2nc3ccccc3s2)C1 | {
"ESOL (logS)": -5.3992032000000005,
"LogP": 3.7111000000000027,
"Molecular Weight": 323.42100000000005,
"QED": 0.7220249418378812
} | C18H17N3OS | ['[1*]C([6*])=O', '[16*]c1ccncc1', '[5*]N1CCCC([15*])C1', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[14*]c1nc2ccccc2s1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1cc(OC)c(NC(S)=Nc2cc(Cl)cc(Cl)c2)cc1Cl | {
"ESOL (logS)": -8.485425400000002,
"LogP": 5.693400000000003,
"Molecular Weight": 391.7070000000001,
"QED": 0.39933560155653147
} | C15H13Cl3N2O2S | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[5*]NC(S)=Nc1cc(Cl)cc(Cl)c1'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]NC(S)=Nc1cc(Cl)cc(Cl)c1', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']]] |
CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4oc(C)nc4c3)C2)cc1 | {
"ESOL (logS)": -7.678264200000003,
"LogP": 3.600920000000003,
"Molecular Weight": 365.4330000000001,
"QED": 0.748189989114373
} | C21H23N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[16*]c1ccc2oc(C)nc2c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Oc1ccc(CNc2cccc3cccnc23)cc1F | {
"ESOL (logS)": -5.719112200000001,
"LogP": 3.691600000000002,
"Molecular Weight": 268.29100000000005,
"QED": 0.7610926216064217
} | C16H13FN2O | ['[16*]c1ccc(O)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)c(F)c1', ['8', '16']]] |
O=C(Nc1ccc(Br)cn1)c1csc(Cc2c(Cl)cccc2Cl)n1 | {
"ESOL (logS)": -8.651363600000003,
"LogP": 5.450500000000003,
"Molecular Weight": 443.1530000000002,
"QED": 0.5838140857866261
} | C16H10BrCl2N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Br)cn1', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
O=C(NCc1cccc(CN2CCCC2=O)c1)c1cccs1 | {
"ESOL (logS)": -6.989657000000001,
"LogP": 2.8005000000000013,
"Molecular Weight": 314.4099999999999,
"QED": 0.9223695136572215
} | C17H18N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1CCCC1=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2[nH]1.Cl | {
"ESOL (logS)": -9.287652200000002,
"LogP": 5.599300000000003,
"Molecular Weight": 453.886,
"QED": 0.31352301880921557
} | C22H20ClN5O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', 'Cl'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])... |
O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1Cc1cccnc1 | {
"ESOL (logS)": -5.709009600000001,
"LogP": 3.188600000000001,
"Molecular Weight": 328.418,
"QED": 0.6925941837652122
} | C16H12N2O2S2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[8*]C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CN(C)S(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 | {
"ESOL (logS)": -5.640897400000001,
"LogP": 1.7224000000000006,
"Molecular Weight": 336.4170000000001,
"QED": 0.8492339482398329
} | C15H20N4O3S | ['[15*]C1CCN(S(=O)(=O)N(C)C)CC1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[14*]c1noc([14*])n1', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 | {
"ESOL (logS)": -7.069647000000003,
"LogP": 4.2184000000000035,
"Molecular Weight": 464.52500000000026,
"QED": 0.4341698862779937
} | C28H24N4O3 | ['[3*]OC', '[14*]c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1NC2c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1NC2c1ccc([16*])cc1', ['3', '16']], ['[14*]c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1NC2c1ccc([16*])cc1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | {
"ESOL (logS)": -4.780063200000001,
"LogP": 2.7309000000000014,
"Molecular Weight": 344.4510000000001,
"QED": 0.7555012449564708
} | C21H28O4 | ['[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C', '[6*]C(=O)CO'] | [['[6*]C(=O)CO', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C', ['6', '15']]] |
Cc1ccccc1C=C1c2ccccc2C(=O)c2ccccc21 | {
"ESOL (logS)": -5.5823294000000026,
"LogP": 5.128320000000004,
"Molecular Weight": 296.369,
"QED": 0.47577091453847475
} | C22H16O | ['[7*]=Cc1ccccc1C', '[7*]=C1c2ccccc2C(=O)c2ccccc21'] | [['[7*]=Cc1ccccc1C', '[7*]=C1c2ccccc2C(=O)c2ccccc21', ['7', '7']]] |
COc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -7.272934800000001,
"LogP": 1.6703000000000001,
"Molecular Weight": 419.45900000000023,
"QED": 0.4795637030927964
} | C19H21N3O6S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]NC(=S)NNC([6*])=O', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC(=S)NNC([6*])=O', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]NC(=S)NNC([6*])=O', '... |
COCCN(Cc1ccc2c(c1)CC(C)(C)O2)CC(F)F | {
"ESOL (logS)": -8.639606200000001,
"LogP": 3.1136000000000017,
"Molecular Weight": 299.36099999999993,
"QED": 0.7719724267006567
} | C16H23F2NO2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)(C)O2', '[4*]CC(F)F'] | [['[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']], ['[4*]CC(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)(C)O2', ['8', '16']]] |
CCc1ccc(C[NH+](C)C[C@@H]2CCOC2)o1 | {
"ESOL (logS)": -5.295524799999999,
"LogP": 0.8931999999999998,
"Molecular Weight": 224.32399999999993,
"QED": 0.8039949371761379
} | C13H22NO2+ | ['[8*]CC', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*][NH+]([5*])C', '[4*]C[8*]', '[15*][C@@H]1CCOC1'] | [['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[15*][C@@H]1CCOC1', ['8', '15']]] |
COc1ccc(CNc2nc(C#CC3(O)CCCCCC3)nc3c2ncn3C(C)C)cc1 | {
"ESOL (logS)": -8.446808200000003,
"LogP": 4.464700000000004,
"Molecular Weight": 433.55600000000015,
"QED": 0.4563163703840904
} | C25H31N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#CC3(O)CCCCCC3)nc21', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#CC3(O)CCCCCC3)nc21', ['5', '14']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc(C#CC3(O)CCCCCC3)nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1csc(CNC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)n1 | {
"ESOL (logS)": -5.9106674,
"LogP": 2.40974,
"Molecular Weight": 331.37600000000003,
"QED": 0.7966906209638025
} | C15H14FN5OS | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1 | {
"ESOL (logS)": -8.215020600000003,
"LogP": 3.164200000000002,
"Molecular Weight": 496.3830000000002,
"QED": 0.6864360560693982
} | C20H22BrN3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12... |
COC(=O)CN(Cc1ccc(F)c(F)c1)Cc1ccc(C#N)o1 | {
"ESOL (logS)": -7.5767774,
"LogP": 2.604680000000001,
"Molecular Weight": 320.2950000000001,
"QED": 0.7654806774264356
} | C16H14F2N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[4*]C[8*]', '[14*]c1ccc(C#N)o1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C#N)o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
O=c1ccn([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | {
"ESOL (logS)": -1.9863536000000033,
"LogP": -4.388599999999995,
"Molecular Weight": 376.31800000000004,
"QED": 0.29323827211855014
} | C14H20N2O10 | ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['3', '13']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C... |
COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1 | {
"ESOL (logS)": -11.801599600000003,
"LogP": 1.95754,
"Molecular Weight": 502.6370000000003,
"QED": 0.47172380000253883
} | C25H34N4O5S | ['[3*]OC', '[12*]S(=O)(=O)c1c(C)cc([16*])cc1C', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C2=NCCN2)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1c(C)cc([16*])cc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(... |
CC(Oc1ccccc1C#N)C(=O)N(C)Cc1ccccc1 | {
"ESOL (logS)": -7.0470282000000015,
"LogP": 2.984180000000002,
"Molecular Weight": 294.3539999999999,
"QED": 0.8515394262064231
} | C18H18N2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1C#N', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCn1ncc(C)c1NC(=O)C1COc2ccccc2O1 | {
"ESOL (logS)": -6.844488200000002,
"LogP": 2.7701200000000012,
"Molecular Weight": 315.37300000000005,
"QED": 0.9211850340335932
} | C17H21N3O3 | ['[8*]CCCC', '[9*]n1ncc(C)c1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc(C)c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[8*]CCCC', '[9*]n1ncc(C)c1[14*]', ['8', '9']]] |
Cn1c(N)c(C(=O)COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O | {
"ESOL (logS)": -5.815533400000001,
"LogP": -1.130399999999999,
"Molecular Weight": 500.91700000000026,
"QED": 0.3674379997399476
} | C19H21ClN4O8S | ['[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[5*]N1CC(O)CC1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', ['6', '13']], ['[4*]CC([6*])=O', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['6', '16']]] |
COC(=O)N1CCCC(C(=O)N(CCc2cccc(F)c2)C2CC2)C1 | {
"ESOL (logS)": -7.289879600000001,
"LogP": 2.837600000000001,
"Molecular Weight": 348.4180000000001,
"QED": 0.822109162578762
} | C19H25FN2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1c... |
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