smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN(C(=O)CNc1ccccc1OC(F)(F)F)C1CC1 | {
"ESOL (logS)": -7.785275200000001,
"LogP": 3.008000000000002,
"Molecular Weight": 302.29600000000005,
"QED": 0.8780462345076584
} | C14H17F3N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(CC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC | {
"ESOL (logS)": -12.382264000000006,
"LogP": 5.802100000000006,
"Molecular Weight": 553.0550000000003,
"QED": 0.3795757731608623
} | C30H33ClN2O6 | ['[3*]OC', '[1*]C(=O)CC[C@H]1O[C@H](c2cccc([16*])c2[16*])c2cc(Cl)ccc2-n2cccc21', '[5*]N1CCC([15*])CC1', '[8*]CC(=O)O', '[3*]OC'] | [['[1*]C(=O)CC[C@H]1O[C@H](c2cccc([16*])c2[16*])c2cc(Cl)ccc2-n2cccc21', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[C@H]1O[C@H](c2cccc([16*])c2[16*])c2cc(Cl)ccc2-n2cccc21', ['3', '16']], ['[3*]OC', '[1*]C(=O)CC[C@H]1O[C@H](c2cccc([16*])c2[16*])c2cc(Cl)ccc2-n2cccc21', ['3', '16']], ['[8*]CC(=O)O', '[5*]N... |
CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CNC(=O)OC | {
"ESOL (logS)": -6.9546426000000015,
"LogP": 2.6979000000000006,
"Molecular Weight": 319.18800000000005,
"QED": 0.9076533888609296
} | C13H16Cl2N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16'... |
Cn1cc(Cl)cc1C(=O)N1CCN(C(=O)C2CCCC2)CC1 | {
"ESOL (logS)": -4.486161800000001,
"LogP": 2.1531000000000002,
"Molecular Weight": 323.8240000000002,
"QED": 0.8369087278029849
} | C16H22ClN3O2 | ['[14*]c1cc(Cl)cn1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)cn1C', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
CCOCCCNC(=O)NCC1COc2ccccc2O1 | {
"ESOL (logS)": -7.4268621999999995,
"LogP": 1.5521999999999996,
"Molecular Weight": 294.35100000000006,
"QED": 0.7487467532478164
} | C15H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
CNC(=O)C1(C)CN(Cc2ccc(F)c(F)c2)CCO1 | {
"ESOL (logS)": -4.3787682,
"LogP": 1.3016999999999992,
"Molecular Weight": 284.30600000000004,
"QED": 0.9094865918408273
} | C14H18F2N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])(C)C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CC(C)c1ccccc1N1C(=O)c2ccc(O)cc2C1=O | {
"ESOL (logS)": -4.8893342,
"LogP": 3.316200000000001,
"Molecular Weight": 281.311,
"QED": 0.859037335766777
} | C17H15NO3 | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)c2ccc(O)cc2C1=O'] | [['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1C(=O)c2ccc(O)cc2C1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
C[C@@H]1COC[C@@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1 | {
"ESOL (logS)": -5.3749644000000005,
"LogP": 1.9848,
"Molecular Weight": 439.4420000000002,
"QED": 0.7690239842980778
} | C19H24F3N7O2 | ['[5*]N1[C@H](C)COC[C@H]1C', '[14*]c1nc([14*])nc([14*])n1', '[16*]c1cnc(N)cc1[16*]', '[8*]C(F)(F)F', '[5*]N1CCOCC1'] | [['[5*]N1[C@H](C)COC[C@H]1C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cnc(N)cc1[16*]', ['8', '16']], ['[14*]c1nc([14*])nc([14*])n1', '[16*]c1cnc(N)cc1[16*]', ['14', '16']]] |
O=c1[nH]ccn(-c2ccc(OCc3ccccc3)cc2)c1=O | {
"ESOL (logS)": -5.6207460000000005,
"LogP": 2.1048,
"Molecular Weight": 294.31000000000006,
"QED": 0.7494977056246295
} | C17H14N2O3 | ['[9*]n1cc[nH]c(=O)c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc[nH]c(=O)c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1 | {
"ESOL (logS)": -8.4242156,
"LogP": 3.031180000000001,
"Molecular Weight": 434.93100000000015,
"QED": 0.6421390001165833
} | C23H23ClN6O | ['[5*]N1CCC[C@H]1C#N', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N1CCC[C@H]1C#N', ['1', '5']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Nc1cccc(Nc2nc3ccccc3nc2C(=O)O)c1 | {
"ESOL (logS)": -4.941673400000001,
"LogP": 2.6538000000000004,
"Molecular Weight": 280.28700000000003,
"QED": 0.6374700062610271
} | C15H12N4O2 | ['[16*]c1cccc(N)c1', '[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1nc2ccccc2nc1[14*]', ['6', '14']]] |
OCC1Cc2ccc(Cl)c(Cl)c2CN1 | {
"ESOL (logS)": -3.0150819999999996,
"LogP": 1.9999999999999998,
"Molecular Weight": 232.10999999999999,
"QED": 0.7756506644500398
} | C10H11Cl2NO | ['[8*]CO', '[13*]C1Cc2ccc(Cl)c(Cl)c2CN1'] | [['[8*]CO', '[13*]C1Cc2ccc(Cl)c(Cl)c2CN1', ['8', '13']]] |
NCCCCN1c2ccccc2Sc2ccccc21 | {
"ESOL (logS)": -6.750252200000002,
"LogP": 4.0282000000000036,
"Molecular Weight": 270.401,
"QED": 0.8505594247268329
} | C16H18N2S | ['[4*]CCCCN', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[4*]CCCCN', '[5*]N1c2ccccc2Sc2ccccc21', ['4', '5']]] |
Cn1cc(OCc2ccccc2Cl)c(=O)cc1C(=O)NC1CC1 | {
"ESOL (logS)": -6.854516400000001,
"LogP": 2.509900000000001,
"Molecular Weight": 332.7870000000001,
"QED": 0.9148431425279308
} | C17H17ClN2O3 | ['[14*]c1cc(=O)c([16*])cn1C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])cn1C', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])cn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1ccc(SCC(=O)N2CCCC(C(N)=O)C2)cc1 | {
"ESOL (logS)": -6.0741546,
"LogP": 1.5111999999999994,
"Molecular Weight": 308.403,
"QED": 0.8369730596101727
} | C15H20N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1ccc(C)cc1NCC(=O)Nc1ccnn1C(C)C | {
"ESOL (logS)": -7.4766642,
"LogP": 2.831620000000001,
"Molecular Weight": 302.37800000000004,
"QED": 0.8607271761730849
} | C16H22N4O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)Nc1ccc(C#N)c2ccccc12)c1ccc(O)cc1 | {
"ESOL (logS)": -10.620951200000004,
"LogP": 4.274180000000004,
"Molecular Weight": 445.5190000000002,
"QED": 0.4465391209133003
} | C26H27N3O4 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[16*]c1ccc(C#N)c2ccccc12', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c2ccccc12', ['5', '16']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[16*]c1... |
Cc1ccc(NC(=O)NCc2cccs2)c(OCC(=O)N(C)C)c1 | {
"ESOL (logS)": -7.830616600000001,
"LogP": 2.845220000000001,
"Molecular Weight": 347.44000000000017,
"QED": 0.8440239512550664
} | C17H21N3O3S | ['[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16... |
Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)C1CCC1 | {
"ESOL (logS)": -6.544285000000001,
"LogP": 3.4060200000000016,
"Molecular Weight": 300.4020000000001,
"QED": 0.894992354377985
} | C18H24N2O2 | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O | {
"ESOL (logS)": -14.460755600000006,
"LogP": 6.4926000000000075,
"Molecular Weight": 502.64800000000037,
"QED": 0.1543261426989435
} | C29H42O7 | ['[6*]C(=O)CCCCCCC', '[16*]c1c(O)cc(O)c([16*])c1O', '[8*][C@@H](CC(C)C)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O'] | [['[6*]C(=O)CCCCCCC', '[16*]c1c(O)cc(O)c([16*])c1O', ['6', '16']], ['[8*][C@@H](CC(C)C)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O', '[16*]c1c(O)cc(O)c([16*])c1O', ['8', '16']]] |
CCCC(=O)N1CC[NH+](Cc2nnnn2-c2ccc(OCC)cc2)CC1 | {
"ESOL (logS)": -6.842180800000003,
"LogP": 0.08820000000000228,
"Molecular Weight": 359.45400000000024,
"QED": 0.7580573772467797
} | C18H27N6O2+ | ['[1*]C(=O)CCC', '[5*]N1CC[NH+]([5*])CC1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CCC', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cn1cccc1CNC(=O)c1ccc2nnnn2c1 | {
"ESOL (logS)": -3.4343317999999994,
"LogP": 0.39279999999999965,
"Molecular Weight": 256.269,
"QED": 0.7351884555210654
} | C12H12N6O | ['[14*]c1cccn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nnnn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nnnn2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']]] |
CCN(CC(C)(C)O)C(=O)Nc1ccccc1C(=O)N1C[C@H](C)C[C@@H](C)C1 | {
"ESOL (logS)": -7.6987026000000025,
"LogP": 3.429400000000002,
"Molecular Weight": 375.5130000000002,
"QED": 0.828047692810686
} | C21H33N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)(C)O', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1C[C@H](C)C[C@@H](C)C1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H](C)C[C@@H](C)C1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[... |
COC(=O)C1(N(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)CCCCC1 | {
"ESOL (logS)": -6.296064400000002,
"LogP": 2.782040000000001,
"Molecular Weight": 334.4160000000002,
"QED": 0.6781122207078937
} | C18H26N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
CCc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1OC)CC2 | {
"ESOL (logS)": -10.399364200000004,
"LogP": 3.6300000000000026,
"Molecular Weight": 464.5910000000003,
"QED": 0.39107729254660434
} | C25H28N4O3S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[5*]N1CCc2nc([14*])[nH]c(=O)c2C1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2nc([14*])[nH]c(=O)c2C1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*... |
C=C(C)CN(CC)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1 | {
"ESOL (logS)": -7.772796000000002,
"LogP": 3.617300000000003,
"Molecular Weight": 336.43500000000006,
"QED": 0.7826303351303696
} | C21H24N2O2 | ['[4*]CC(=C)C', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(=C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc2ccccc12', ['10', '16']]] |
O=S(=O)(NC1CCc2ccccc21)c1ccccc1 | {
"ESOL (logS)": -5.2278254,
"LogP": 2.652400000000001,
"Molecular Weight": 273.357,
"QED": 0.9341669438572924
} | C15H15NO2S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]NC1CCc2ccccc21'] | [['[5*]NC1CCc2ccccc21', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
COc1ccc2c(cnn2CCC(=O)N2CCC(C)CC2)c1 | {
"ESOL (logS)": -6.101523000000001,
"LogP": 2.693500000000001,
"Molecular Weight": 301.39000000000004,
"QED": 0.872071409700742
} | C17H23N3O2 | ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', '[1*]C(=O)CC[8*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', ['3', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc([16*])ccc21', ['8', '9']]] |
CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1OCC | {
"ESOL (logS)": -11.889533200000002,
"LogP": 3.701500000000002,
"Molecular Weight": 469.6110000000002,
"QED": 0.4876455482409754
} | C24H31N5O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])s1', '[9*]n1cccc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])... |
N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(OC(F)(F)F)c1 | {
"ESOL (logS)": -8.148335800000002,
"LogP": 4.855280000000001,
"Molecular Weight": 454.4370000000001,
"QED": 0.4384353150242585
} | C21H13F3N6OS | ['[16*]c1ccc(C#N)cc1[16*]', '[5*]N1CCc2c([16*])ccnc21', '[9*]n1ccc([14*])n1', '[14*]c1nccs1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[5*]N1CCc2c([16*])ccnc21', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[9*]n1ccc([14*])n1', '[5*]N1CCc2c([16*])ccnc21', ['9', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1nccs1', ['14', '14']]] |
Cc1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -10.913886800000004,
"LogP": 6.518820000000004,
"Molecular Weight": 439.52100000000013,
"QED": 0.4721857091657822
} | C27H28F3NO | ['[16*]c1ccccc1C', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CCNCC1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*]C1([15*])CCNCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[15*]C1([15*])CCNCC1', '[16*]c1ccccc1', ['15', '16']], ['[16*]c1... |
Cc1ccnn2c(C(=O)Nc3cccc(F)c3)nnc12 | {
"ESOL (logS)": -3.7549766,
"LogP": 1.8241199999999997,
"Molecular Weight": 271.25500000000005,
"QED": 0.7713551383292369
} | C13H10FN5O | ['[14*]c1nnc2c(C)ccnn12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc2c(C)ccnn12', ['6', '14']]] |
NC(=O)COc1cccc(CN2CCOCC2)c1 | {
"ESOL (logS)": -5.0030746,
"LogP": 0.3828999999999998,
"Molecular Weight": 250.29799999999992,
"QED": 0.8203832577847864
} | C13H18N2O3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN1C(=O)C(=CNc2cccc3ccccc23)C(=O)N(C)C1=O | {
"ESOL (logS)": -4.284995,
"LogP": 2.186,
"Molecular Weight": 309.32500000000005,
"QED": 0.6817429229228311
} | C17H15N3O3 | ['[5*]NC=C1C(=O)N(C)C(=O)N(C)C1=O', '[16*]c1cccc2ccccc12'] | [['[5*]NC=C1C(=O)N(C)C(=O)N(C)C1=O', '[16*]c1cccc2ccccc12', ['5', '16']]] |
CCCC(O)C#CC#CCO | {
"ESOL (logS)": -2.0918916,
"LogP": 0.14649999999999996,
"Molecular Weight": 152.19299999999998,
"QED": 0.55272828182767
} | C9H12O2 | ['CCCC(O)C#CC#CCO'] | [] |
COc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)nc1 | {
"ESOL (logS)": -7.911742200000001,
"LogP": 2.8397000000000006,
"Molecular Weight": 382.37600000000003,
"QED": 0.47706694265606187
} | C19H18N4O5 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', ['3', '15']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc2nc(SCC(=O)Nc3nnc(C)s3)[nH]c2c1 | {
"ESOL (logS)": -6.576765399999999,
"LogP": 2.4622199999999994,
"Molecular Weight": 335.41400000000004,
"QED": 0.6958658651440793
} | C13H13N5O2S2 | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc(C)s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['11', '14']]] |
COc1ccc(C(=O)N2CC3CN(c4nc5ccc(C)cc5s4)CC3C2)c(OC)c1 | {
"ESOL (logS)": -7.443037200000003,
"LogP": 3.830320000000003,
"Molecular Weight": 423.5380000000002,
"QED": 0.6384205689991519
} | C23H25N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CC2CN([5*])CC2C1', '[14*]c1nc2ccc(C)cc2s1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC2CN([5*])CC2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CC2CN([5*])CC2C1', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(Sc1nnc(-c2ccco2)n1N)C(=O)NCC1CCCO1 | {
"ESOL (logS)": -6.359362,
"LogP": 1.0276999999999994,
"Molecular Weight": 337.4050000000002,
"QED": 0.5983685259200728
} | C14H19N5O3S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[14*]c1ccco1', ['14', '14']]] |
Cc1cccc(NC(=O)c2cnc3ccccn3c2=O)c1C | {
"ESOL (logS)": -4.4237144000000015,
"LogP": 2.5636400000000004,
"Molecular Weight": 293.3260000000001,
"QED": 0.7895150905775122
} | C17H15N3O2 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']]] |
CCC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(CCCC[C@]5(C)C3=CC[C@]12C)OO4 | {
"ESOL (logS)": -9.648460000000007,
"LogP": 7.176900000000008,
"Molecular Weight": 396.6150000000002,
"QED": 0.3700589001309366
} | C27H40O2 | ['[7*]=CC(C)CC', '[7*]=C[C@H]([8*])C', '[15*][C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(CCCC[C@]12C)OO3'] | [['[7*]=CC(C)CC', '[7*]=C[C@H]([8*])C', ['7', '7']], ['[7*]=C[C@H]([8*])C', '[15*][C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(CCCC[C@]12C)OO3', ['8', '15']]] |
CC(=O)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(C)=O | {
"ESOL (logS)": -14.8646644,
"LogP": 3.707600000000002,
"Molecular Weight": 622.7220000000001,
"QED": 0.13354022697984697
} | C36H38N4O6 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@H](O)[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])[C@H](O)[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@H](O)[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ... |
C#CCCN1CCN(c2ccc(Nc3nc(OC4CCN(C(=O)C=C)CC4)c4c(-c5cncc(NC)n5)c[nH]c4n3)cc2)CC1 | {
"ESOL (logS)": -12.601576000000001,
"LogP": 3.9013000000000018,
"Molecular Weight": 606.7350000000001,
"QED": 0.18070218544147046
} | C33H38N10O2 | ['[4*]CCC#C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2c([16*])c[nH]c2n1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C=C', '[14*]c1cncc([14*])n1', '[5*]NC'] | [['[1*]C(=O)C=C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])c2c([16*])c[nH]c2n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]CCC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c([16*])c[nH]c2n1', ['5', '14']], ['[5*]NC', '[14*]c1cncc([14*])n1... |
COC(=O)N1CCN(CCNC(=O)c2cccc3ccccc23)CC1 | {
"ESOL (logS)": -5.817516200000001,
"LogP": 1.9535999999999998,
"Molecular Weight": 341.4110000000001,
"QED": 0.9233484788768561
} | C19H23N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']]] |
CN1C(C)(C)C=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1(C)C | {
"ESOL (logS)": -8.157118600000004,
"LogP": 6.158900000000006,
"Molecular Weight": 389.51800000000014,
"QED": 0.5817217508217349
} | C25H28FN3 | ['[14*]c1[nH]cc(C2=CC(C)(C)N(C)C(C)(C)C2)c1[16*]', '[16*]c1ccc(F)cc1', '[16*]c1ccncc1'] | [['[14*]c1[nH]cc(C2=CC(C)(C)N(C)C(C)(C)C2)c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1[nH]cc(C2=CC(C)(C)N(C)C(C)(C)C2)c1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
CC1CCN(C(=O)C2(Cc3cc(C4CCOC4)no3)CCNCC2)CC1.Cl | {
"ESOL (logS)": -6.617064400000002,
"LogP": 2.771100000000001,
"Molecular Weight": 397.9470000000002,
"QED": 0.8456023319090219
} | C20H32ClN3O3 | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[15*]C1([15*])CCNCC1', '[8*]C[8*]', '[14*]c1cc([14*])on1', '[15*]C1CCOC1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCNCC1', ['6', '15']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[15*]C1([15*])CCNCC1', ['8', '15']], ['[14*]c1cc([14*])on1', '[15*]C1CCOC1', ['14', '15']]] |
COC(=O)CCCC(=O)c1c(O)ccc2ccccc12 | {
"ESOL (logS)": -6.833242000000001,
"LogP": 3.0714000000000015,
"Molecular Weight": 272.30000000000007,
"QED": 0.6707925737665618
} | C16H16O4 | ['[3*]OC', '[1*]C(=O)CCCC([6*])=O', '[16*]c1c(O)ccc2ccccc12'] | [['[1*]C(=O)CCCC([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1c(O)ccc2ccccc12', ['6', '16']]] |
CCCNC(=O)C(C)Oc1ccc(F)cc1Cl | {
"ESOL (logS)": -6.698927600000001,
"LogP": 2.7726000000000015,
"Molecular Weight": 259.70799999999997,
"QED": 0.8830666802076444
} | C12H15ClFNO2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']]] |
Cc1nn(-c2ccccc2)cc1CCCNS(C)(=O)=O | {
"ESOL (logS)": -6.816418,
"LogP": 1.66252,
"Molecular Weight": 293.392,
"QED": 0.8239157441894762
} | C14H19N3O2S | ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1cc([16*])c(C)n1', ['8', '16']], ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccccc1', ['9', '16']]] |
CC1(C)[C@@H]2CC3=N[C@@H](Cc4ccccc4)C(=O)O[C@@]3(C)[C@H]1C2 | {
"ESOL (logS)": -5.120593600000002,
"LogP": 3.420200000000002,
"Molecular Weight": 297.3980000000001,
"QED": 0.7845669687190282
} | C19H23NO2 | ['[13*][C@@H]1N=C2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)OC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[13*][C@@H]1N=C2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)OC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=NC1CCc1ccccc1 | {
"ESOL (logS)": -13.983702800000007,
"LogP": 5.122200000000005,
"Molecular Weight": 543.6640000000004,
"QED": 0.33625489614409076
} | C32H37N3O5 | ['[3*]OC', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', ['4'... |
COc1ccc(C(=O)OC2=CS(=O)(=O)Nc3ccc(Oc4ccccc4Br)cc32)cc1[N+](=O)[O-] | {
"ESOL (logS)": -10.272908800000003,
"LogP": 5.068900000000003,
"Molecular Weight": 547.3390000000002,
"QED": 0.25698365531480855
} | C22H15BrN2O8S | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[3*]OC1=CS(=O)(=O)Nc2ccc([16*])cc21', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[3*]OC1=CS(=O)(=O)Nc2ccc([16*])cc21', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[3*]O[3*]', '[3*]OC1=CS(=O)(=O)Nc2ccc([16*])cc21', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]] |
Cn1c(=O)c2c(SCc3ccccn3)nc(-c3ccccc3)nc2n(C)c1=O | {
"ESOL (logS)": -6.199372200000001,
"LogP": 2.3815,
"Molecular Weight": 391.45600000000013,
"QED": 0.39238080132462305
} | C20H17N5O2S | ['[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', ['11', '14']], ['[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', '[16*]c1ccccc1', ['14', '16']]] |
[O-][S+](Cc1ccccc1)c1c[nH]nn1 | {
"ESOL (logS)": -3.7818745999999996,
"LogP": 1.1125,
"Molecular Weight": 207.258,
"QED": 0.7666980923599886
} | C9H9N3OS | ['[8*]C[S+]([O-])c1c[nH]nn1', '[16*]c1ccccc1'] | [['[8*]C[S+]([O-])c1c[nH]nn1', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cc1cccc(F)c1)N1CCC2CC(c3nccs3)OC2C1 | {
"ESOL (logS)": -5.961989400000001,
"LogP": 3.203400000000002,
"Molecular Weight": 346.427,
"QED": 0.8570408605722334
} | C18H19FN2O2S | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[5*]N1CCC2CC([13*])OC2C1', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2CC([13*])OC2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1CCC2CC([13*])OC2C1', '[14*]c1nccs1', ['13', '14']]] |
CC(C)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1 | {
"ESOL (logS)": -9.023268200000002,
"LogP": 4.571400000000003,
"Molecular Weight": 364.40100000000007,
"QED": 0.671221339972249
} | C21H20N2O4 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', [... |
Cn1cc(S(=O)(=O)NCC(=O)Nc2cccc3cccnc23)cn1 | {
"ESOL (logS)": -5.7111198000000005,
"LogP": 0.8852999999999996,
"Molecular Weight": 345.38400000000007,
"QED": 0.7140796462785878
} | C15H15N5O3S | ['[12*]S(=O)(=O)c1cnn(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']]] |
NC(=O)c1cccc(C#CCNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | {
"ESOL (logS)": -4.399061600000001,
"LogP": -1.2320999999999982,
"Molecular Weight": 423.4330000000001,
"QED": 0.24843839708097
} | C20H21N7O4 | ['[6*]C(N)=O', '[4*]CC#Cc1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)ncnc21'] | [['[4*]CC#Cc1cccc([16*])c1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[4*]CC#Cc1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCN(CC1CCOC1)C(=O)c1cccc(NC(=O)C2CC2)c1 | {
"ESOL (logS)": -7.5739172,
"LogP": 2.5337000000000005,
"Molecular Weight": 316.4010000000001,
"QED": 0.8771752610079296
} | C18H24N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[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*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c... |
CC[NH2+]C1CCN(c2ccc(OC)cc2OC)CC1 | {
"ESOL (logS)": -5.7125544,
"LogP": 1.2559000000000007,
"Molecular Weight": 265.377,
"QED": 0.8707441294676785
} | C15H25N2O2+ | ['[4*]CC', '[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 | {
"ESOL (logS)": -11.436835200000003,
"LogP": 8.334500000000002,
"Molecular Weight": 469.37100000000015,
"QED": 0.15984107009768572
} | C28H18Cl2N2O | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12'] | [['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl', ['7', '7']]] |
Clc1nccnc1C1=CC2CCC(C1)N2 | {
"ESOL (logS)": -2.9742352,
"LogP": 2.0377,
"Molecular Weight": 221.69099999999997,
"QED": 0.7888572343977412
} | C11H12ClN3 | ['Clc1nccnc1C1=CC2CCC(C1)N2'] | [] |
O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)N1CCOCC1 | {
"ESOL (logS)": -3.820675200000001,
"LogP": 1.2521,
"Molecular Weight": 329.3310000000002,
"QED": 0.7110248865984959
} | C17H16FN3O3 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2cccn2c2ccc(F)cc21', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2cccn2c2ccc(F)cc21', ['8', '9']]] |
NC(=O)CCc1c[nH]c2c(F)cccc12 | {
"ESOL (logS)": -4.227250999999999,
"LogP": 1.7248999999999997,
"Molecular Weight": 206.22,
"QED": 0.7888613306588748
} | C11H11FN2O | ['[8*]CCC(N)=O', '[16*]c1c[nH]c2c(F)cccc12'] | [['[8*]CCC(N)=O', '[16*]c1c[nH]c2c(F)cccc12', ['8', '16']]] |
CN(CCCNC(=O)C(Cc1ccccc1)C(=O)NO)c1ccccc1 | {
"ESOL (logS)": -9.4975576,
"LogP": 1.9933999999999992,
"Molecular Weight": 355.43800000000005,
"QED": 0.2780784229885348
} | C20H25N3O3 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C[8*])C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1ccccc1', ['8', '16']]] |
O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)cc2OS(=O)(=O)O)oc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12 | {
"ESOL (logS)": -10.485699600000004,
"LogP": -0.6319999999999986,
"Molecular Weight": 702.5580000000004,
"QED": 0.15515053692842035
} | C15H10O22S5 | ['[14*]c1oc2cc([16*])cc([16*])c2c(=O)c1[16*]', '[3*]OS(=O)(=O)O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[14*]c1oc2cc([16*])cc([16*])c2c(=O)c1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OS(=O)(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OS(=O)(=O)O', '[14*]c1oc2cc([16*])cc([16*])c2c(=O)c1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)O', '[14*]c1o... |
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O | {
"ESOL (logS)": -8.71897,
"LogP": 1.0353,
"Molecular Weight": 478.5050000000002,
"QED": 0.3224345635687193
} | C25H26N4O6 | ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(=O)O'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1cccc(C(=O)N2CCC(Cc3nncn3C)CC2)c1OC | {
"ESOL (logS)": -6.493509000000001,
"LogP": 1.9272,
"Molecular Weight": 344.41500000000013,
"QED": 0.8288402031141405
} | C18H24N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[14*]c1nncn1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[8*]C[8*]', '[14*]c1nncn1C', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCOC(=O)N1CCC(NC(=O)c2ccc(O)c(Cl)c2)CC1 | {
"ESOL (logS)": -5.199705000000001,
"LogP": 2.3963,
"Molecular Weight": 326.7800000000001,
"QED": 0.8936199897971892
} | C15H19ClN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']]] |
CC(=O)CCc1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -5.299354,
"LogP": 2.2582000000000004,
"Molecular Weight": 216.24000000000004,
"QED": 0.7861279460993316
} | C12H12N2O2 | ['[8*]CCC(C)=O', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[8*]CCC(C)=O', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=S(=O)(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)c1ccccc1F | {
"ESOL (logS)": -8.169811400000002,
"LogP": 3.7932000000000023,
"Molecular Weight": 446.4670000000001,
"QED": 0.44069971591260426
} | C22H15FN6O2S | ['[12*]S(=O)(=O)c1ccccc1F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2nnc([14*])n2n1', '[14*]c1ccccn1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccc2nnc([14*])n2n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(C(C)(C)CNC(=O)Cc2ccc[nH]2)cc1 | {
"ESOL (logS)": -7.467198999999999,
"LogP": 2.6598000000000006,
"Molecular Weight": 286.37499999999994,
"QED": 0.8574943117392321
} | C17H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]CC([8*])(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(S(C)(=O)=O)cc2c1NNC(C(N)=O)=C2Nc1cncc(F)c1 | {
"ESOL (logS)": -5.1249798,
"LogP": 1.1287200000000002,
"Molecular Weight": 377.40100000000007,
"QED": 0.6290426984645031
} | C16H16FN5O3S | ['[5*]NC1=C(C(N)=O)NNc2c(C)cc(S(C)(=O)=O)cc21', '[16*]c1cncc(F)c1'] | [['[5*]NC1=C(C(N)=O)NNc2c(C)cc(S(C)(=O)=O)cc21', '[16*]c1cncc(F)c1', ['5', '16']]] |
CC(C)Cc1ccc(CC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1 | {
"ESOL (logS)": -8.343850800000002,
"LogP": 3.469800000000002,
"Molecular Weight": 345.46400000000006,
"QED": 0.8717732543710559
} | C19H23NO3S | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(C)(=O)=O)c1', ['5', '16']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -29.35857699999999,
"LogP": 11.991199999999985,
"Molecular Weight": 611.9550000000003,
"QED": 0.07394850262605394
} | C42H61NO2 | ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', '[7*]=C(CC)c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['3', '16']], ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', '[7*]=C(CC)c1ccccc1', ['7', '7']]] |
CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1O | {
"ESOL (logS)": -10.512843200000002,
"LogP": 4.441000000000003,
"Molecular Weight": 400.48600000000005,
"QED": 0.45431217439326865
} | C23H24N6O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1', '[14*]c1ncccc1O'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncccc1O', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
NC(=O)CC1CC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1 | {
"ESOL (logS)": -6.2488824,
"LogP": 0.3570000000000002,
"Molecular Weight": 355.80200000000013,
"QED": 0.5036133451368896
} | C15H20ClN4O4+ | ['[8*]CC(N)=O', '[5*][NH+]1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c([N+](=O)[O-])c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([N+](=O)[O-])c1', ['5', '16']], ['[8*]CC(N)=O', '[5*][NH+]1CCC([15*])CC1', ['8', '15']]] |
CCOc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 | {
"ESOL (logS)": -6.394246000000001,
"LogP": 2.7112000000000007,
"Molecular Weight": 357.4500000000001,
"QED": 0.8292054364860866
} | C21H27NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c(c1[16*])[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1[16*])[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1[16*])[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3', ['3', '16']]] |
O=C(c1ccc(Cl)o1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1 | {
"ESOL (logS)": -5.539549800000001,
"LogP": 3.694700000000002,
"Molecular Weight": 347.724,
"QED": 0.9007313930440038
} | C14H13ClF3N3O2 | ['[1*]C([6*])=O', '[14*]c1ccc(Cl)o1', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])[nH]n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)o1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(C)(C)OC(=O)N1CCC(COCC(=O)c2ccco2)CC1 | {
"ESOL (logS)": -7.184391800000002,
"LogP": 3.126000000000002,
"Molecular Weight": 323.38900000000007,
"QED": 0.7787333424429086
} | C17H25NO5 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '... |
Cc1c(NC(=O)C(C)NC(=O)Nc2ccccc2)cccc1C(N)=O | {
"ESOL (logS)": -6.6012252,
"LogP": 2.24262,
"Molecular Weight": 340.3830000000001,
"QED": 0.6691198075789898
} | C18H20N4O3 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C... |
O=c1cc(CN2CCCC2CO)[nH]c2c(Cl)cccc12 | {
"ESOL (logS)": -4.892215200000001,
"LogP": 2.1382000000000003,
"Molecular Weight": 292.7660000000001,
"QED": 0.9111551515693281
} | C15H17ClN2O2 | ['[14*]c1cc(=O)c2cccc(Cl)c2[nH]1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cccc(Cl)c2[nH]1', ['8', '14']]] |
C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(C)cc2)n1-c1ccc(F)cc1 | {
"ESOL (logS)": -10.890912800000002,
"LogP": 4.531920000000003,
"Molecular Weight": 430.9360000000001,
"QED": 0.5331388138238116
} | C21H20ClFN4OS | ['[4*]CC(=C)Cl', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=C)Cl', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[... |
CC(=O)c1ccc(OC(=O)c2ccc(C)s2)cc1 | {
"ESOL (logS)": -5.6012884000000005,
"LogP": 3.4783200000000027,
"Molecular Weight": 260.31399999999996,
"QED": 0.48184809373380677
} | C14H12O3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(NCCN1CCNCC1)Nc1ncccc1OCc1ccccc1 | {
"ESOL (logS)": -7.7587394,
"LogP": 1.6872999999999998,
"Molecular Weight": 355.4420000000001,
"QED": 0.7044142447215135
} | C19H25N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCNCC1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[4*]... |
Cc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O | {
"ESOL (logS)": -6.676485200000004,
"LogP": 4.519300000000004,
"Molecular Weight": 468.6010000000002,
"QED": 0.5987880378663166
} | C29H32N4O2 | ['[16*]c1cc2c(cc1C)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C', '[5*]N1CCC([15*])CC1', '[5*]N1CCOCC1'] | [['[5*]N1CCC([15*])CC1', '[16*]c1cc2c(cc1C)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C', ['5', '16']], ['[5*]N1CCOCC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CC(C)NS(=O)(=O)c1cccc(C(=O)OC(C)C#N)c1 | {
"ESOL (logS)": -5.889931000000001,
"LogP": 1.44218,
"Molecular Weight": 296.348,
"QED": 0.8293261427402939
} | C13H16N2O4S | ['[4*]C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C#N', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
Cn1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cn1 | {
"ESOL (logS)": -6.8852036000000005,
"LogP": 2.4565,
"Molecular Weight": 364.4530000000001,
"QED": 0.7551171128893264
} | C20H24N6O | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1csc(NC(=O)CSc2nc(O)c(C)c(O)n2)n1 | {
"ESOL (logS)": -5.0766534,
"LogP": 1.6919399999999996,
"Molecular Weight": 312.37600000000003,
"QED": 0.5820538452445221
} | C11H12N4O3S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(O)c(C)c(O)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(O)c(C)c(O)n1', ['11', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)OC | {
"ESOL (logS)": -19.713321200000003,
"LogP": 1.6550000000000082,
"Molecular Weight": 831.0759999999998,
"QED": 0.04117391388221235
} | C44H66N10O6 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CC1([15*])[15*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1C2C', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=... |
COc1cc(C=c2sc(=CC(=O)C(C)(C)C)n(C)c2=O)ccc1O | {
"ESOL (logS)": -4.6249682000000005,
"LogP": 1.3854999999999997,
"Molecular Weight": 347.4360000000001,
"QED": 0.91091395406193
} | C18H21NO4S | ['[3*]OC', '[16*]c1cc(C=c2sc(=CC(=O)C(C)(C)C)n(C)c2=O)ccc1O'] | [['[3*]OC', '[16*]c1cc(C=c2sc(=CC(=O)C(C)(C)C)n(C)c2=O)ccc1O', ['3', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC... | {
"ESOL (logS)": -122.23611789999968,
"LogP": -21.141730000000365,
"Molecular Weight": 4587.968999999988,
"QED": 0.009561341118237357
} | C198H301N55O69S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '... |
O=C(c1cccn1-c1nnc(N2CCCCC2)s1)N1CCOCC1 | {
"ESOL (logS)": -4.8807978,
"LogP": 1.7915,
"Molecular Weight": 347.44400000000013,
"QED": 0.8470027305145332
} | C16H21N5O2S | ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', '[14*]c1nnc([14*])s1', '[5*]N1CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[9*]n1cccc1[14*]', '[14*]c1nnc([14*])s1', ['9', '14']]] |
CCCn1c(/C=C/C(=O)/C=C/c2sc(C)nc2C(F)(F)F)nc2ccccc21 | {
"ESOL (logS)": -9.944962600000002,
"LogP": 5.525720000000004,
"Molecular Weight": 405.44500000000005,
"QED": 0.5070873273367981
} | C20H18F3N3OS | ['[8*]CCC', '[7*]=Cc1nc2ccccc2n1[9*]', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1sc(C)nc1[14*]', '[8*]C(F)(F)F'] | [['[7*]=Cc1nc2ccccc2n1[9*]', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1sc(C)nc1[14*]', ['7', '7']], ['[8*]CCC', '[7*]=Cc1nc2ccccc2n1[9*]', ['8', '9']], ['[8*]C(F)(F)F', '[7*]=Cc1sc(C)nc1[14*]', ['8', '14']]] |
CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1 | {
"ESOL (logS)": -16.782355200000005,
"LogP": 5.7228000000000065,
"Molecular Weight": 424.67600000000016,
"QED": 0.33992228726659296
} | C22H36N2O2S2 | ['[5*]N(C)C', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[4*]CCCCCC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]... |
CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -9.424000400000002,
"LogP": 3.8450000000000024,
"Molecular Weight": 383.4920000000002,
"QED": 0.7136235260412063
} | C22H29N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cccc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C[8*]',... |
Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccco3)cn2)cc1 | {
"ESOL (logS)": -6.489498000000001,
"LogP": 2.12812,
"Molecular Weight": 323.35200000000003,
"QED": 0.780112402328652
} | C18H17N3O3 | ['[16*]c1ccc(C)cc1', '[9*]n1cnc([14*])cc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cnc([14*])cc1=O', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCC(O)(C(=O)NCCCc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.5107836,
"LogP": 3.0332000000000017,
"Molecular Weight": 297.398,
"QED": 0.7717945100948767
} | C19H23NO2 | ['[1*]C(=O)C([8*])(O)CC', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])(O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])(O)CC', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12.Cl.Cl | {
"ESOL (logS)": -7.0265004000000015,
"LogP": 3.5230000000000024,
"Molecular Weight": 366.2920000000001,
"QED": 0.7189519664198667
} | C18H21Cl2N3O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2nc3ccccc3cc12', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2nc3ccccc3cc12', ['6', '16']]] |
O=C(c1ccccc1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C1CC1 | {
"ESOL (logS)": -10.595268400000002,
"LogP": 4.696800000000004,
"Molecular Weight": 464.5620000000002,
"QED": 0.5095059279636283
} | C26H25FN2O3S | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[4*]C[C@@H]1c2ccsc2CCN1[5*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[4*]C[C@@H]1c2ccsc2CCN1[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]1c2ccsc2CCN1[5*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[... |
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