smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccnc(COC(=O)C2CC(=O)Nc3ccccc32)c1 | {
"ESOL (logS)": -5.7638370000000005,
"LogP": 2.2594000000000003,
"Molecular Weight": 312.32500000000005,
"QED": 0.8762607657852195
} | C17H16N2O4 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C1CC(=O)Nc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '14']]] |
CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -8.210670600000002,
"LogP": 4.5779400000000035,
"Molecular Weight": 341.382,
"QED": 0.7379931496753767
} | C20H20FNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1c(C)noc1C', '[8*]C([8*])O', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[8*]C([8*])O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1c(C)noc1C', ['16', '16']]] |
CNC(=O)NCC(=O)Nc1ccc(C)c(OC(F)F)c1 | {
"ESOL (logS)": -5.8473188,
"LogP": 1.4639199999999997,
"Molecular Weight": 287.266,
"QED": 0.7668449900481918
} | C12H15F2N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']]] |
Cc1ccc(C(F)(F)F)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O | {
"ESOL (logS)": -7.134156800000002,
"LogP": 4.181720000000002,
"Molecular Weight": 414.7860000000002,
"QED": 0.5581496301869332
} | C19H15ClF4N2O2 | ['[16*]c1ccc(C)c([16*])c1', '[8*]C(F)(F)F', '[10*]N1CCN([10*])C(=O)C1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1Cl'] | [['[8*]C[8*]', '[10*]N1CCN([10*])C(=O)C1=O', ['8', '10']], ['[8*]C(F)(F)F', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']], ['[10*]N1CCN([10*])C(=O)C1=O', '[16*]c1ccc(C)c([16*])c1', ['10', '16']]] |
Cc1ccc2c(c1)SCC(=O)N2Cc1nc(C)no1 | {
"ESOL (logS)": -4.1620288,
"LogP": 2.3253399999999997,
"Molecular Weight": 275.33299999999997,
"QED": 0.8414972561644947
} | C13H13N3O2S | ['[8*]CN1C(=O)CSc2cc(C)ccc21', '[14*]c1nc(C)no1'] | [['[8*]CN1C(=O)CSc2cc(C)ccc21', '[14*]c1nc(C)no1', ['8', '14']]] |
Cn1ccnc1-c1ccc(F)c(-c2cc(N)[nH]n2)c1 | {
"ESOL (logS)": -3.9041414,
"LogP": 2.1985,
"Molecular Weight": 257.272,
"QED": 0.7388079795809123
} | C13H12FN5 | ['[14*]c1nccn1C', '[16*]c1ccc(F)c([16*])c1', '[14*]c1cc(N)[nH]n1'] | [['[14*]c1nccn1C', '[16*]c1ccc(F)c([16*])c1', ['14', '16']], ['[14*]c1cc(N)[nH]n1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
O=C(NCc1cccc(C(F)(F)F)c1)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -5.987944200000001,
"LogP": 3.511700000000002,
"Molecular Weight": 319.286,
"QED": 0.7759585606381046
} | C16H12F3N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(COc1ccccc1F)N1CCCC1c1ccc[nH]1 | {
"ESOL (logS)": -6.2142654,
"LogP": 2.896300000000001,
"Molecular Weight": 288.3219999999999,
"QED": 0.9399098649409521
} | C16H17FN2O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N1CCCC1[13*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ccc[nH]1', ['13', '14']]] |
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H](O)[C@@H]1O | {
"ESOL (logS)": -7.682669000000001,
"LogP": 1.0295999999999996,
"Molecular Weight": 516.4550000000003,
"QED": 0.15620953074410882
} | C25H24O12 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[3*]O[3*]', '[15*][C@H]1CC([15*])([15*])C[C@H](O)[C@@H]1O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC([15*])([15*])C[C@H](O)[C@@H]1O', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC([15*])([15*])C[C@H](O)[C@@H]1O', ['3', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC([15*])([15*])C[C@H](O)[C@@H]1O', ['6', '15']],... |
CCc1nn2c(=O)c(NC(=O)c3ccc(C)cc3)cnc2s1 | {
"ESOL (logS)": -4.9797896,
"LogP": 2.27412,
"Molecular Weight": 314.37,
"QED": 0.8043824706619621
} | C15H14N4O2S | ['[8*]CC', '[14*]c1nn2c(=O)c([16*])cnc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn2c(=O)c([16*])cnc2s1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]CC', '[14*]c1nn2c(=O)c([16*])cnc2s1', ['8', '14']]] |
COc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)s2)cc1 | {
"ESOL (logS)": -5.5922248,
"LogP": 3.131400000000001,
"Molecular Weight": 315.394,
"QED": 0.8556281290912444
} | C17H17NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C#CC(C)(C)O)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C#CC(C)(C)O)s1', ['6', '14']]] |
c1ccc([C@H]2CCCN3CCCC[C@H]23)cc1 | {
"ESOL (logS)": -4.002763000000002,
"LogP": 3.4185000000000025,
"Molecular Weight": 215.33999999999997,
"QED": 0.6935726312287779
} | C15H21N | ['[16*]c1ccccc1', '[15*][C@H]1CCCN2CCCC[C@H]12'] | [['[15*][C@H]1CCCN2CCCC[C@H]12', '[16*]c1ccccc1', ['15', '16']]] |
CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)[O-])C1OC(CC)(C2CC[C@@](O)(CC)C(C)O2)CC1C.[Na+] | {
"ESOL (logS)": -13.485493600000003,
"LogP": 1.5115200000000033,
"Molecular Weight": 612.7800000000003,
"QED": 0.28548873385137274
} | C34H53NaO8 | ['[8*]CCC(C)C(O)C(C)C(=O)C([8*])CC', '[16*]c1ccc(C)c(O)c1[16*]', '[6*]C(=O)[O-]', '[13*]C1OC([13*])(C2CC[C@]([15*])(O)C(C)O2)CC1C', '[8*]CC', '[8*]CC', '[Na+]'] | [['[6*]C(=O)[O-]', '[16*]c1ccc(C)c(O)c1[16*]', ['6', '16']], ['[8*]CCC(C)C(O)C(C)C(=O)C([8*])CC', '[13*]C1OC([13*])(C2CC[C@]([15*])(O)C(C)O2)CC1C', ['8', '13']], ['[8*]CC', '[13*]C1OC([13*])(C2CC[C@]([15*])(O)C(C)O2)CC1C', ['8', '13']], ['[8*]CC', '[13*]C1OC([13*])(C2CC[C@]([15*])(O)C(C)O2)CC1C', ['8', '15']], ['[8*]CC... |
CCc1n[nH]c(C2CN(C(=O)Cc3noc4ccccc34)CCO2)n1 | {
"ESOL (logS)": -5.4945672000000005,
"LogP": 1.6508999999999998,
"Molecular Weight": 341.3710000000001,
"QED": 0.7748519237333328
} | C17H19N5O3 | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -3.6295356000000005,
"LogP": 1.2761,
"Molecular Weight": 274.7730000000001,
"QED": 0.8156734202406978
} | C11H15ClN2O2S | ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1'] | [['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1', ['5', '12']]] |
CC(=O)NCCCCN1c2ccc(Cl)cc2Sc2cc3ccccc3nc21 | {
"ESOL (logS)": -9.083708200000004,
"LogP": 5.407200000000004,
"Molecular Weight": 397.93100000000015,
"QED": 0.5846565263017807
} | C21H20ClN3OS | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1c2ccc(Cl)cc2Sc2cc3ccccc3nc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1c2ccc(Cl)cc2Sc2cc3ccccc3nc21', ['4', '5']]] |
COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(NCc3ccc4c(c3)OCO4)n2)c1 | {
"ESOL (logS)": -10.338906200000002,
"LogP": 4.017000000000002,
"Molecular Weight": 447.4510000000002,
"QED": 0.41345250386872917
} | C23H21N5O5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[14*]c1n[nH]c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[4... |
CC(NC(=O)c1cccnc1)c1ccc(-c2ccncc2)cc1 | {
"ESOL (logS)": -6.706661000000002,
"LogP": 3.6346000000000025,
"Molecular Weight": 303.365,
"QED": 0.8003819554478097
} | C19H17N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[16*]c1ccc([16*])cc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccncc1', ['16', '16']]] |
CCc1cc(NC(=O)Cn2nc3ccccn3c2=O)[nH]n1 | {
"ESOL (logS)": -4.311755,
"LogP": 0.42019999999999974,
"Molecular Weight": 286.295,
"QED": 0.7260332068367399
} | C13H14N6O2 | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1OCP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O | {
"ESOL (logS)": -18.96724260000001,
"LogP": -4.272699999999989,
"Molecular Weight": 1348.8780000000004,
"QED": 0.026964401604707033
} | C41H52N20O25P4 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1[15*]', '[4*]C[8*]', '[3*]OP(=O)(O)O', '[3*]OCP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', '[9*]n1cnc2c(N)ncnc21', '[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1[15*]', '[9*]n1cnc2c(N)ncnc21... | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OCP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OCP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1[15*]', ['3', '15']], ['[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[... |
COC(=O)c1ccc(C(=O)N2CCC(c3cccs3)CC2)cc1 | {
"ESOL (logS)": -6.077745200000002,
"LogP": 3.5545000000000027,
"Molecular Weight": 329.42100000000005,
"QED": 0.8090841447335958
} | C18H19NO3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cccs1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc(OC)c(NC(=O)C2CC2c2ccccc2)c1 | {
"ESOL (logS)": -7.290574800000002,
"LogP": 3.4460000000000015,
"Molecular Weight": 297.354,
"QED": 0.9192580938925263
} | C18H19NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
c1ccc(CC2CCN(CC3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)CC2)cc1 | {
"ESOL (logS)": -10.454032000000005,
"LogP": 5.869500000000007,
"Molecular Weight": 420.68500000000034,
"QED": 0.5677640004470769
} | C29H44N2 | ['[16*]c1ccccc1', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)OC(=O)CNC(=O)c1ccccc1 | {
"ESOL (logS)": -5.842357600000001,
"LogP": 1.7581,
"Molecular Weight": 235.28300000000002,
"QED": 0.7910615332789117
} | C13H17NO3 | ['[4*][C@@H](C)CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CNc1nc(Nc2cc(C)c(-n3nnnc3C)cc2OC)ncc1C(F)(F)F | {
"ESOL (logS)": -7.074597400000002,
"LogP": 2.8818400000000013,
"Molecular Weight": 394.36100000000005,
"QED": 0.6810767578278671
} | C16H17F3N8O | ['[5*]NC', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', '[9*]n1nnnc1C', '[3*]OC', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]NC', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', ['8', '16']], ['[9*]n1nnnc1C', '[16*]c1... |
N#Cc1cccc(NC(=O)CNC(=O)c2cccs2)c1 | {
"ESOL (logS)": -5.42565,
"LogP": 1.9882799999999998,
"Molecular Weight": 285.328,
"QED": 0.9008828693911637
} | C14H11N3O2S | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[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*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CC[C@H](C)NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(C)c1 | {
"ESOL (logS)": -9.557023200000003,
"LogP": 4.150940000000003,
"Molecular Weight": 384.5050000000001,
"QED": 0.6196007641238358
} | C20H24N4O2S | ['[4*][C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccoc1C', ['14', '16']]] |
O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2 | {
"ESOL (logS)": -8.200689000000004,
"LogP": 4.7644000000000055,
"Molecular Weight": 429.5350000000002,
"QED": 0.6079399328709015
} | C28H28FNO2 | ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', '[15*][C@@H]1Cc2c([16*])cccc2C[C@H]1O', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[15*][C@@H]1Cc2c([16*])cccc2C[C@H]1O', ['5', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C([6*])=O', '[15*][C@@H]1Cc2c([16*])cccc2C[C@H]1O', ['6', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(COc1ccccn1)Nc1ccnn1Cc1ccccc1Cl | {
"ESOL (logS)": -7.897572200000001,
"LogP": 2.997300000000001,
"Molecular Weight": 342.78600000000006,
"QED": 0.7473297773757253
} | C17H15ClN4O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ccccn1', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC1CCc2nc(N)c(C(=O)N3C(C)CCCC3C)cc2C1 | {
"ESOL (logS)": -4.195661800000002,
"LogP": 3.1917000000000018,
"Molecular Weight": 301.4340000000001,
"QED": 0.8663071451368854
} | C18H27N3O | ['[16*]c1cc2c(nc1N)CCC(C)C2', '[1*]C([6*])=O', '[5*]N1C(C)CCCC1C'] | [['[1*]C([6*])=O', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC(C)C2', ['6', '16']]] |
CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)COC3=O)cc1 | {
"ESOL (logS)": -7.7681264000000025,
"LogP": 3.661100000000002,
"Molecular Weight": 384.45700000000016,
"QED": 0.6051929365420363
} | C20H20N2O4S | ['[4*][C@H](C)CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc2c(c1)COC2=O'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@H](C)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc2c(c1)COC2=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C1c2ccccc2CCCC1CN1CCC(Cc2ccccc2)CC1 | {
"ESOL (logS)": -7.8317074000000035,
"LogP": 4.776500000000005,
"Molecular Weight": 347.502,
"QED": 0.7421941580914714
} | C24H29NO | ['[15*]C1CCCc2ccccc2C1=O', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCc2ccccc2C1=O', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -21.200988199999983,
"LogP": -2.049600000000029,
"Molecular Weight": 1421.6510000000003,
"QED": 0.03317010378482875
} | C67H92N18O15S | ['[8*][C@@H](C)CC', '[13*][C@@H]1Cc2cn(nn2)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[4*]CC[8*]', '[11*]SC', '[8*]CCCCN', '[8*]CC(N)=O', '[8*]CC(=O)O', '[8*]CC(C)C', '[6*]C(N)=O'... | [['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[6*]C(N)=O', '[13*][C@@H]1Cc2cn(nn2)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[8*][C@@H](C)CC', '[13*][C@@H]1Cc2cn(nn2)N... |
CCCC1CN(C(=O)c2c(C)[nH]c3ccccc23)CCO1 | {
"ESOL (logS)": -5.601499600000002,
"LogP": 3.117420000000002,
"Molecular Weight": 286.3750000000001,
"QED": 0.9419440364413217
} | C17H22N2O2 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
Cc1ccccc1CN1CCN(c2n[nH]c(N)n2)CC1 | {
"ESOL (logS)": -3.9276448,
"LogP": 1.01752,
"Molecular Weight": 272.35600000000005,
"QED": 0.8722996214978712
} | C14H20N6 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1n[nH]c(N)n1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1n[nH]c(N)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(CCC(=O)N1CCOC(c2cccc(F)c2)C1)c1ccccc1 | {
"ESOL (logS)": -7.593449400000003,
"LogP": 3.3887000000000027,
"Molecular Weight": 341.3820000000001,
"QED": 0.7833704717643533
} | C20H20FNO3 | ['[1*]C(=O)CCC([6*])=O', '[5*]N1CCOC([13*])C1', '[16*]c1cccc(F)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1cccc(F)c1', ['13', '16']]] |
O=C(NCCn1cnc(C2CCCC2)cc1=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.234255000000001,
"LogP": 2.984300000000001,
"Molecular Weight": 345.83000000000004,
"QED": 0.9056327370907152
} | C18H20ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCCC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCCC1', ['14', '15']]] |
C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NC2CC2)C1=O | {
"ESOL (logS)": -8.177748600000001,
"LogP": 2.9865000000000004,
"Molecular Weight": 378.4280000000001,
"QED": 0.7843632488406491
} | C22H22N2O4 | ['[8*]C([8*])C', '[16*]c1ccccc1', '[10*]N1C(=O)OC([13*])([13*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['6', '13']], ['[8*]C([8*])C', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['8', '13']], ['[8*]C([8*])C', '[16*]c1ccccc1', ... |
Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)Cc1ccon1 | {
"ESOL (logS)": -7.387365200000001,
"LogP": 4.484620000000002,
"Molecular Weight": 326.7830000000001,
"QED": 0.7684405503251036
} | C18H15ClN2O2 | ['[16*]c1ccc([16*])c(C)c1', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccon1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccon1', ['8', '14']], ['[16*]c1ccc([16*])c(C)c1', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
CC[C@@H](NC(=O)c1ccc(C(=N)N2CCCC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 | {
"ESOL (logS)": -10.529049900000002,
"LogP": 3.4947700000000017,
"Molecular Weight": 488.6040000000003,
"QED": 0.3828894903866281
} | C26H37FN4O4 | ['[1*]C(=O)C(C)(C)[C@H]([4*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C(=N)N2CCCC2)cc1F', '[5*]N1CCC([15*])CC1', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)[C@H]([4*])CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C(C)(C)[C@H]([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C(=N)N2CCCC2)cc1F', ['6', '16']], ['[8*]CC(=O)O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCC[NH+](CC)[C@@H]1CCC[C@H]([NH2+]C)C1 | {
"ESOL (logS)": -4.527822000000001,
"LogP": -0.19439999999999724,
"Molecular Weight": 200.36999999999995,
"QED": 0.6136004938589086
} | C12H28N2+2 | ['[4*]CCC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*][NH2+]C'] | [['[4*]CCC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*][NH+]([5*])[5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[5*][NH2+]C', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']]] |
Cc1cnc(NC(=O)C2Cc3ccccc3O2)s1 | {
"ESOL (logS)": -4.1120152,
"LogP": 2.39372,
"Molecular Weight": 260.318,
"QED": 0.9016694064746522
} | C13H12N2O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', ['6', '13']]] |
CCOCCSc1nnc2nc(C)cc(C)n12 | {
"ESOL (logS)": -5.8864628,
"LogP": 1.86974,
"Molecular Weight": 252.34300000000002,
"QED": 0.6003839480887755
} | C11H16N4OS | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnc2nc(C)cc(C)n12'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2nc(C)cc(C)n12', ['11', '14']]] |
CCc1cccc(C)c1NC(=O)CSc1nnc2ccccn12 | {
"ESOL (logS)": -7.266314600000001,
"LogP": 3.3309200000000017,
"Molecular Weight": 326.425,
"QED": 0.7307063507274345
} | C17H18N4OS | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2ccccn12'] | [['[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*]c1nnc2ccccn12', ['11', '14']]] |
O=C(NCc1cc[nH]n1)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 | {
"ESOL (logS)": -6.4951418,
"LogP": 0.9194999999999997,
"Molecular Weight": 338.3640000000001,
"QED": 0.7283504938355874
} | C14H15FN4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']]] |
COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)c(C)cc2=O)cc1 | {
"ESOL (logS)": -15.476607600000005,
"LogP": 5.391120000000005,
"Molecular Weight": 669.7100000000005,
"QED": 0.1729073645520061
} | C36H36FN5O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])c(C)cc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[... |
COCCCCCNC(=O)c1ccc2c(c1)CCN2C(C)=O | {
"ESOL (logS)": -7.9927410000000005,
"LogP": 2.1421,
"Molecular Weight": 304.39000000000004,
"QED": 0.7852302739610526
} | C17H24N2O3 | ['[3*]OC', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC', '[4*]CCCCC[4*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
CCOc1cc(CNc2cccc(-n3nnnc3C)c2)ccc1OC | {
"ESOL (logS)": -8.4800494,
"LogP": 2.990120000000001,
"Molecular Weight": 339.3990000000001,
"QED": 0.7131922300471254
} | C18H21N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[9*]n1nnnc1C',... |
O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(F)cccc2c1=O | {
"ESOL (logS)": -7.720057600000002,
"LogP": 4.554100000000003,
"Molecular Weight": 373.38300000000015,
"QED": 0.5707219403395569
} | C23H16FNO3 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cccc(F)c21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cccc(F)c21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2cccc(F)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)(C)CCOC(=O)Cc1cc2ccccc2[nH]c1=O | {
"ESOL (logS)": -6.239125800000001,
"LogP": 3.0500000000000007,
"Molecular Weight": 287.35900000000004,
"QED": 0.879210367084686
} | C17H21NO3 | ['[4*]CCC(C)(C)C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC(C)(C)C', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
Cc1ccccc1C(=O)OC1CCN(C)CC1.Cl | {
"ESOL (logS)": -4.475313,
"LogP": 2.667820000000001,
"Molecular Weight": 269.77199999999993,
"QED": 0.7733904528076715
} | C14H20ClNO2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCN(C)CC1', 'Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCN(C)CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
COc1ccc(CC(=O)n2ccnc2)cc1C(C)C | {
"ESOL (logS)": -5.963330200000001,
"LogP": 2.8980000000000015,
"Molecular Weight": 258.32099999999997,
"QED": 0.846597609736037
} | C15H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)n1ccnc1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(=O)n1ccnc1', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Oc1ccc(Cl)c2c1CCC2 | {
"ESOL (logS)": -2.3500716000000006,
"LogP": 2.534300000000001,
"Molecular Weight": 168.62299999999996,
"QED": 0.6314242271676335
} | C9H9ClO | ['Oc1ccc(Cl)c2c1CCC2'] | [] |
COc1ccc2oc(=O)c(-c3csc(NC(C)=O)n3)cc2c1 | {
"ESOL (logS)": -5.3759006000000005,
"LogP": 2.8835000000000006,
"Molecular Weight": 316.338,
"QED": 0.7513951275529503
} | C15H12N2O4S | ['[3*]OC', '[16*]c1ccc2oc(=O)c([16*])cc2c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['14', '16']]] |
Cc1ccccc1NC(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O | {
"ESOL (logS)": -6.044140200000001,
"LogP": 2.1294200000000005,
"Molecular Weight": 381.38800000000015,
"QED": 0.7911340308739191
} | C20H19N3O5 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
COCCNC(=O)Cn1nc(C(F)(F)F)cc1C1CC1 | {
"ESOL (logS)": -6.7272896,
"LogP": 1.5418999999999998,
"Molecular Weight": 291.273,
"QED": 0.8089330953689655
} | C12H16F3N3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCC#N)nc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -11.178973600000004,
"LogP": 5.363380000000005,
"Molecular Weight": 435.4910000000001,
"QED": 0.35687706171370986
} | C25H21N7O | ['[7*]=Cc1cc(C)c([16*])c(C)c1', '[7*]=CC#N', '[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]CCC#N', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[7*]=Cc1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]CCC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '... |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1 | {
"ESOL (logS)": -9.861308000000003,
"LogP": 4.450000000000003,
"Molecular Weight": 413.8400000000002,
"QED": 0.4822006110064878
} | C20H17ClFN5O2 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccnc1', ['8'... |
CC(=O)c1ccccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C | {
"ESOL (logS)": -6.897261400000001,
"LogP": 2.6373200000000008,
"Molecular Weight": 337.3790000000001,
"QED": 0.8185830991994641
} | C19H19N3O3 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C', ['8', '16']]] |
Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.903467800000001,
"LogP": 2.3119999999999994,
"Molecular Weight": 420.4690000000001,
"QED": 0.4542418792793691
} | C23H24N4O4 | ['[7*]=CC(=[7*])c1nnnn1C', '[7*]=C[C@@H](O)C[C@@H](O)CC(=O)O', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[7*]=CC(=[7*])c1nnnn1C', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[7*]=CC(=[7*])c1nnnn1C', '[7*]=C[C@@H](O)C[C@@H](O)CC(=O)O', ['7', '7']]] |
Cc1nc(CC(=O)NCCS(=O)(=O)c2ccccc2)cs1 | {
"ESOL (logS)": -6.8934429999999995,
"LogP": 1.5841199999999995,
"Molecular Weight": 324.427,
"QED": 0.8751880260589102
} | C14H16N2O3S2 | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
O=C1C[C@H](OCc2cn(-c3ccccc3Cl)nn2)[C@H]2CO[C@@H]1O2 | {
"ESOL (logS)": -5.377357400000001,
"LogP": 1.5201999999999998,
"Molecular Weight": 335.7470000000001,
"QED": 0.842956656698328
} | C15H14ClN3O4 | ['[15*][C@H]1CC(=O)[C@@H]2OC[C@H]1O2', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC(=O)[C@@H]2OC[C@H]1O2', ['3', '15']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1Cl', ['9', '16']]] |
COCCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 | {
"ESOL (logS)": -6.555680000000001,
"LogP": 3.2802000000000016,
"Molecular Weight": 325.67,
"QED": 0.8631517584988692
} | C12H11ClF3NO4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21', ['3', '4']]] |
O=C1c2c(O)cccc2[C@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -0.13567800000000013,
"LogP": -0.6562999999999999,
"Molecular Weight": 210.185,
"QED": 0.45560223571385805
} | C10H10O5 | ['O=C1c2c(O)cccc2[C@H](O)[C@H](O)[C@H]1O'] | [] |
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C | {
"ESOL (logS)": -7.363752600000002,
"LogP": 4.493520000000004,
"Molecular Weight": 311.425,
"QED": 0.7807610801852309
} | C20H25NO2 | ['[8*]CC', '[16*]c1ccc2nc(C)c([16*])cc2c1', '[6*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[3*]OC'] | [['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[6*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc2nc(C)c([16*])cc2c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc2nc(C)c([16*])cc2c1', ['8', '16']]] |
OC(CNCc1cccc(F)c1)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.529073800000001,
"LogP": 3.6677000000000017,
"Molecular Weight": 313.294,
"QED": 0.8256570547921824
} | C16H15F4NO | ['[4*]CC([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN1CC(C(=O)Nc2ccc3c(c2)OCO3)CC1=O | {
"ESOL (logS)": -3.1402659999999996,
"LogP": 0.8320999999999996,
"Molecular Weight": 262.265,
"QED": 0.8569336196955701
} | C13H14N2O4 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
Cc1cnc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cn1 | {
"ESOL (logS)": -7.4785634000000005,
"LogP": 2.3790200000000006,
"Molecular Weight": 327.38400000000007,
"QED": 0.7617686426737375
} | C18H21N3O3 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8'... |
COc1ccc(Cc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 | {
"ESOL (logS)": -9.028169000000002,
"LogP": 3.407000000000002,
"Molecular Weight": 385.4450000000001,
"QED": 0.6711341402882207
} | C19H19N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ... |
COc1ccsc1S(=O)(=O)NCc1cc(Cl)cn1C | {
"ESOL (logS)": -6.5361756,
"LogP": 2.2271,
"Molecular Weight": 320.82300000000004,
"QED": 0.918671642446207
} | C11H13ClN2O3S2 | ['[3*]OC', '[12*]S(=O)(=O)c1sccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Cl)cn1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1sccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1sccc1[16*]', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc(Cl)cn1C', ['8', '14']]] |
COc1ccccc1-n1cc(-c2nc(C3CCOC3)no2)cn1 | {
"ESOL (logS)": -5.8083637999999995,
"LogP": 2.4348,
"Molecular Weight": 312.32899999999995,
"QED": 0.7363077524875286
} | C16H16N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1cc([16*])cn1', '[14*]c1noc([14*])n1', '[15*]C1CCOC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1[16*]', ['9', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CCOC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[9*]n1cc([16*])cn1', ['14', '16']]] |
CCc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -8.283474400000001,
"LogP": 3.577700000000002,
"Molecular Weight": 335.40700000000004,
"QED": 0.7234225659910547
} | C20H21N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[14*]c1[nH]ncc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[16... |
NS(=O)(=O)c1ccc(CCNC(=O)NCCCc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.3696514,
"LogP": 2.4619,
"Molecular Weight": 395.91200000000003,
"QED": 0.5981139325568071
} | C18H22ClN3O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[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']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)Nc1oc(-c2ccccc2)nc1C=Cc1ccccc1 | {
"ESOL (logS)": -8.522585600000003,
"LogP": 5.3323000000000045,
"Molecular Weight": 304.39300000000003,
"QED": 0.6917945718447216
} | C20H20N2O | ['[4*]C(C)C', '[5*]N[5*]', '[7*]=Cc1nc([14*])oc1[14*]', '[16*]c1ccccc1', '[7*]=Cc1ccccc1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc([14*])oc1[14*]', ['5', '14']], ['[7*]=Cc1nc([14*])oc1[14*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=Cc1nc([14*])oc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)CCC(=O)Oc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC)C(=O)c1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -10.889751800000003,
"LogP": 2.5311000000000012,
"Molecular Weight": 578.5740000000004,
"QED": 0.21441150316084817
} | C30H30N2O10 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', '[4*]CCC[8*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5'... |
Cc1cc(Cl)ccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1 | {
"ESOL (logS)": -6.0896024,
"LogP": 3.641160000000001,
"Molecular Weight": 343.81800000000004,
"QED": 0.761896476260099
} | C17H18ClN5O | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1c(C)nn(C)c1C', ['14', '16']]] |
CCCN(CCc1ccncc1)c1ccccc1N | {
"ESOL (logS)": -7.566690000000001,
"LogP": 3.1229000000000013,
"Molecular Weight": 255.36499999999998,
"QED": 0.8063600922686721
} | C16H21N3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccncc1', '[16*]c1ccccc1N'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COCC(C)NC(=O)Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.0517336,
"LogP": 2.8618000000000006,
"Molecular Weight": 276.258,
"QED": 0.8880528068936033
} | C12H15F3N2O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cccc3c2C(C1)NCC3 | {
"ESOL (logS)": -6.684285000000003,
"LogP": 3.495800000000002,
"Molecular Weight": 454.5050000000003,
"QED": 0.49685202687677904
} | C27H23FN4O2 | ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', '[5*]N1Cc2cccc3c2C(C1)NCC3'] | [['[1*]C([6*])=O', '[5*]N1Cc2cccc3c2C(C1)NCC3', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
C=C(CON1C(=O)c2ccccc2C1=O)C(=O)OC | {
"ESOL (logS)": -4.6839866,
"LogP": 0.9434,
"Molecular Weight": 261.233,
"QED": 0.4579867885648727
} | C13H11NO5 | ['[1*]C(=O)C(=C)C[4*]', '[3*]ON1C(=O)c2ccccc2C1=O', '[3*]OC'] | [['[1*]C(=O)C(=C)C[4*]', '[3*]OC', ['1', '3']], ['[3*]ON1C(=O)c2ccccc2C1=O', '[1*]C(=O)C(=C)C[4*]', ['3', '4']]] |
CC(CC1CCCCC1)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1 | {
"ESOL (logS)": -7.2004632000000015,
"LogP": 3.2068000000000003,
"Molecular Weight": 328.41600000000017,
"QED": 0.7852051917273118
} | C18H24N4O2 | ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', '[6*]C(N)=O'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[6*]C(N)=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -6.2132016000000005,
"LogP": 2.5476,
"Molecular Weight": 334.22800000000007,
"QED": 0.8634236465915509
} | C12H13Cl2N3O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', ['5', '12']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(C)n1ccc(C(=O)OCC2CN(Cc3ccccc3)CCO2)n1 | {
"ESOL (logS)": -7.6019814000000006,
"LogP": 2.5218000000000007,
"Molecular Weight": 343.4270000000001,
"QED": 0.7545569827644439
} | C19H25N3O3 | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ... |
Cc1noc(C)c1CCC(=O)NCCc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -7.415489000000001,
"LogP": 2.35414,
"Molecular Weight": 330.3840000000001,
"QED": 0.8799749741414817
} | C18H22N2O4 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O=C(NCCc1ccsc1)NCC1CCOC1 | {
"ESOL (logS)": -5.81157,
"LogP": 1.6263,
"Molecular Weight": 254.35499999999996,
"QED": 0.83875679860536
} | C12H18N2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCCOc1ccccc1-c1cc(C(=O)OCC)nc(N)n1 | {
"ESOL (logS)": -7.381864199999999,
"LogP": 2.6913,
"Molecular Weight": 301.34599999999995,
"QED": 0.825336070925602
} | C16H19N3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1cc([14*])nc(N)n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc(N)n1', ['6', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1nc(N(C)Cc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c2c(-c3ccccc3)csc2n1 | {
"ESOL (logS)": -8.818129200000005,
"LogP": 4.476060000000005,
"Molecular Weight": 481.6470000000002,
"QED": 0.41819438755276306
} | C24H27N5O2S2 | ['[14*]c1nc(C)nc2scc([16*])c12', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[15*]C1CCS(=O)(=O)C1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc(C)nc2scc([16*])c12', ['5', '14']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[15*]C1CCS(=O)(=O)C1', ['9', '15']], ['[14*]c1nc(C)nc2scc([16*])c12', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(NC(=O)CCN2C(=O)CCc3ccccc32)c(Cl)c1 | {
"ESOL (logS)": -7.220065800000002,
"LogP": 3.956420000000003,
"Molecular Weight": 342.826,
"QED": 0.9139654733020547
} | C19H19ClN2O2 | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)CCN1C(=O)CCc2ccccc21'] | [['[1*]C(=O)CCN1C(=O)CCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']]] |
CCCN(C)C(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 | {
"ESOL (logS)": -7.0352916000000025,
"LogP": 3.716300000000002,
"Molecular Weight": 337.42300000000006,
"QED": 0.9243681709861101
} | C20H23N3O2 | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCN(CCO)C(=O)C(C)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -5.2245228,
"LogP": 0.7403999999999997,
"Molecular Weight": 260.334,
"QED": 0.7639153789724572
} | C12H24N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']]] |
O=C(NC1CC1)c1ccc(NC(=O)c2coc(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -7.493961800000001,
"LogP": 3.4861000000000013,
"Molecular Weight": 347.374,
"QED": 0.7398753225137689
} | C20H17N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=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*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1coc([14*])n1', '[... |
COc1cccc(CC(=O)N2CCC(NC(=O)CC(C)(C)C)CC2)c1 | {
"ESOL (logS)": -7.176213200000001,
"LogP": 2.7811000000000012,
"Molecular Weight": 346.4710000000001,
"QED": 0.8917803618949603
} | C20H30N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1noc(C)c1CCC(=O)Nc1cccc(-c2nnnn2C)c1 | {
"ESOL (logS)": -6.3289732,
"LogP": 2.0532399999999997,
"Molecular Weight": 326.36000000000007,
"QED": 0.7702277569282671
} | C16H18N6O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnnn1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccc(NC(=O)CC(C)C#N)cc1Br | {
"ESOL (logS)": -5.6500026000000005,
"LogP": 3.245800000000002,
"Molecular Weight": 281.153,
"QED": 0.9241735540986811
} | C12H13BrN2O | ['[16*]c1ccc(C)c(Br)c1', '[5*]N[5*]', '[1*]C(=O)CC(C)C#N'] | [['[1*]C(=O)CC(C)C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1', ['5', '16']]] |
CN(C)CCCC(=O)Nc1ccc2c(c1)cc1c(=O)n3c(cc4cc(NC(=O)CCCN(C)C)ccc43)c(=O)n12 | {
"ESOL (logS)": -11.971204000000004,
"LogP": 3.217200000000002,
"Molecular Weight": 542.6400000000003,
"QED": 0.28070367735974977
} | C30H34N6O4 | ['[5*]N(C)C', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)cc1c(=O)n3c(cc4cc([16*])ccc43)c(=O)n12', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)cc1c(=O)n3c(cc4cc([16*])ccc43)c(=O)n12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)cc1c(=O)n3c(cc... |
CCN(C)C(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C | {
"ESOL (logS)": -6.910747400000002,
"LogP": 3.7711000000000023,
"Molecular Weight": 322.41200000000003,
"QED": 0.7344610934875243
} | C19H22N4O | ['[4*]CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[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']], ['[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)c(C)nn1-c1ccccc1 | {
"ESOL (logS)": -13.048950800000007,
"LogP": 6.659840000000007,
"Molecular Weight": 594.7180000000003,
"QED": 0.15307540294835767
} | C32H26N4O4S2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[7*]=Cc1c(C)nn([9*])c1[14*]', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]C[C@H]([8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[7*]=Cc1c(C)nn([9*])c1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[7*]=Cc1c(C)nn([9*])c1[14*]', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[8*]C[C@H]([8*])C(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[C@H]([8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[7... |
CC(=O)N1CCCC(C(=O)Nc2cnn(CC(F)(F)F)c2)C1 | {
"ESOL (logS)": -4.7381658,
"LogP": 1.6424,
"Molecular Weight": 318.29900000000004,
"QED": 0.9211686159833264
} | C13H17F3N4O2 | ['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COc1ccc(CN2CCNC(=O)C2c2ccccc2)cc1O | {
"ESOL (logS)": -5.6472448,
"LogP": 2.0739000000000005,
"Molecular Weight": 312.369,
"QED": 0.9071723265399247
} | C18H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1cccc(OCC(C)NC(=O)Cn2cnnn2)c1 | {
"ESOL (logS)": -5.881022999999999,
"LogP": 0.5652199999999996,
"Molecular Weight": 275.312,
"QED": 0.8329185186911956
} | C13H17N5O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']]] |
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