smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12 | {
"ESOL (logS)": -11.988952400000002,
"LogP": 2.789900000000001,
"Molecular Weight": 469.56700000000023,
"QED": 0.3392327212996509
} | C23H27N5O4S | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1c(=O)c2sccc2n2c([14*])nnc12', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c(=O)c2sccc2n2c([14*])nnc12', ['8', '9']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2sccc2n2c([14*])nnc12', ['8', '14']], ['[4*]... |
CC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O | {
"ESOL (logS)": -11.468990000000003,
"LogP": 4.638600000000004,
"Molecular Weight": 436.5600000000002,
"QED": 0.4487094800363413
} | C24H32N6O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[15*]C1CCCCC1', '[8*]CC(=O)O'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]CC(=O)O', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16'... |
Cl.Cl.N=C(Nc1ccc(Oc2ccc(Oc3ccc(NC(=N)C4CCCCC4)cc3)cc2)cc1)C1CCCCC1 | {
"ESOL (logS)": -15.184200999999996,
"LogP": 10.053739999999994,
"Molecular Weight": 583.604,
"QED": 0.15690738476795657
} | C32H40Cl2N4O2 | ['Cl', 'Cl', '[5*]NC(=N)C1CCCCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)C1CCCCC1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=N)C1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=N)C1CCCCC1', '[16*]c1ccc([16*])cc1', ['5... |
CC(C)CC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O | {
"ESOL (logS)": -10.249671000000003,
"LogP": 4.939100000000004,
"Molecular Weight": 535.4900000000002,
"QED": 0.48277195603663814
} | C27H31BrN6O | ['[8*]CC(C)C', '[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[16*]c1ccc(Br)cc1'] | [['[5*]N1CCN([5*])CC1', '[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC(C)C', '[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', ['8', '13']], ['[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC1(c2ccccn2)ON=C(c2ccc3c(c2)OCO3)O1 | {
"ESOL (logS)": -4.1931882,
"LogP": 2.3916000000000004,
"Molecular Weight": 284.271,
"QED": 0.8469841955301757
} | C15H12N2O4 | ['[13*]C1(C)ON=C(c2ccc3c(c2)OCO3)O1', '[14*]c1ccccn1'] | [['[13*]C1(C)ON=C(c2ccc3c(c2)OCO3)O1', '[14*]c1ccccn1', ['13', '14']]] |
CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1 | {
"ESOL (logS)": -7.473374800000005,
"LogP": 4.3628000000000045,
"Molecular Weight": 483.03400000000045,
"QED": 0.6477595534160857
} | C22H31ClN4O4S | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[10*]N1C(=O)Nc2ccc(Cl)cc2S1(=O)=O', '[15*]C1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCCCCC1', ['5', '15']], ['[8*]C[8*]', '[10*]N1C(=O)Nc2ccc(Cl)cc2S1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1cccc(C(=O)Nc2ccc(C)cc2-c2cncnc2)c1 | {
"ESOL (logS)": -6.789196400000001,
"LogP": 3.712920000000002,
"Molecular Weight": 319.364,
"QED": 0.7959233670631747
} | C19H17N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[16*]c1cncnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1ccc(C)cc1[16*]', '[16*]c1cncnc1', ['16', '16']]] |
CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2nc(CC)c(C)s2)C1 | {
"ESOL (logS)": -6.4394724,
"LogP": 0.8104199999999997,
"Molecular Weight": 340.4690000000001,
"QED": 0.7519299314250879
} | C16H26N3O3S+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*][NH+]1CCC[C@@H]([15*])C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[5*][NH+]1CCC[C@@H]([15*])C1', ['6', '15']], ['[8*]CC', ... |
COc1ccc(NC(=O)CCc2c(C)n[nH]c2C)cc1F | {
"ESOL (logS)": -6.7459114,
"LogP": 2.74554,
"Molecular Weight": 291.32599999999996,
"QED": 0.889790229714341
} | C15H18FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
N#Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1 | {
"ESOL (logS)": -4.581571799999999,
"LogP": 1.9412799999999997,
"Molecular Weight": 273.31699999999995,
"QED": 0.8351438143989436
} | C13H11N3O2S | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1 | {
"ESOL (logS)": -6.143583000000001,
"LogP": 3.4876400000000016,
"Molecular Weight": 357.47900000000016,
"QED": 0.8237834757770003
} | C19H23N3O2S | ['[16*]c1cc(C)ccc1C', '[5*]NC(=S)N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC(=S)N1CCC([15*])CC1', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[5*]N[5*]', '[5*]NC(=S)N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -9.117286400000001,
"LogP": 3.5860400000000014,
"Molecular Weight": 511.6260000000002,
"QED": 0.31498284506199387
} | C30H33N5O3 | ['[16*]c1c(C)cc(O)cc1C', '[1*]C(=O)[C@@H](N)C[8*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[14*]c1nc2ccccc2[nH]1'] | [['[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]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['6', '13']], ['[4*][C@@H]([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[1*]C(=O)[C@@H](N)C[8*]', '[1... |
CC(C)CCOC(=O)[C@H](C)S[C@H]1N=NC(=O)NC1=O | {
"ESOL (logS)": -6.6865792,
"LogP": 1.7254999999999998,
"Molecular Weight": 287.341,
"QED": 0.7501316649578353
} | C11H17N3O4S | ['[4*]CCC(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[13*][C@H]1N=NC(=O)NC1=O'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[13*][C@H]1N=NC(=O)NC1=O', ['11', '13']]] |
Cc1[nH+]cn(C[C@@H](C)[NH2+][C@@H](c2ccccc2)c2ccc(F)cc2)c1C | {
"ESOL (logS)": -8.016412800000001,
"LogP": 2.799640000000002,
"Molecular Weight": 339.4580000000001,
"QED": 0.7168924607456281
} | C21H26FN3+2 | ['[9*]n1c[nH+]c(C)c1C', '[4*][C@H](C)C[8*]', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[4*][C@H](C)C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[9*]n1c[nH+]c(C)c1C', ['8', '9']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(NCCCN1CCOCC1)c1ccc2c(C(=O)O)ccc(O)c2n1 | {
"ESOL (logS)": -6.6013094,
"LogP": 1.0907,
"Molecular Weight": 359.38200000000006,
"QED": 0.6619860818679166
} | C18H21N3O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[14*]c1ccc2c([16*])ccc(O)c2n1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2c([16*])ccc(O)c2n1', ['6', '14']], ['[6*]C(=O)O', '[14*]c1ccc2c([16*])ccc(O)c2n1', ['6', '16']]] |
O=C(CCOCCc1cccc(Cl)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCN1CCCCC1 | {
"ESOL (logS)": -16.394183,
"LogP": 4.044600000000003,
"Molecular Weight": 575.175,
"QED": 0.23701528109197245
} | C29H39ClN4O4S | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1cccc(Cl)c1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)c2[nH]c(=O)sc12', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4... |
CC(=O)N1CCCC1C(=O)N(Cc1ccccc1)c1ccc(C)cc1 | {
"ESOL (logS)": -6.9835426000000025,
"LogP": 3.5391200000000023,
"Molecular Weight": 336.4350000000001,
"QED": 0.8567187744656324
} | C21H24N2O2 | ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
[N-]=[N+]=N[C@@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO | {
"ESOL (logS)": -3.4091915999999998,
"LogP": 0.14870000000000005,
"Molecular Weight": 287.663,
"QED": 0.4646766028791663
} | C9H10ClN5O4 | ['[13*][C@H]1C[C@@H](N=[N+]=[N-])[C@@H]([13*])O1', '[9*]n1cc(Cl)c(=O)[nH]c1=O', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1C[C@@H](N=[N+]=[N-])[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(Cl)c(=O)[nH]c1=O', '[13*][C@H]1C[C@@H](N=[N+]=[N-])[C@@H]([13*])O1', ['9', '13']]] |
Cc1c(SC2CCCCC2)n(COCSc2ccncc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.0668044,
"LogP": 3.388720000000001,
"Molecular Weight": 393.53400000000005,
"QED": 0.33626448737340725
} | C18H23N3O3S2 | ['[9*]n1c([14*])c(C)c(=O)[nH]c1=O', '[11*]S[11*]', '[15*]C1CCCCC1', '[8*]COCS[11*]', '[16*]c1ccncc1'] | [['[8*]COCS[11*]', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']], ['[8*]COCS[11*]', '[16*]c1ccncc1', ['11', '16']]] |
Cc1nn(C)c2c1N(C(=O)COCCOc1ccccc1)CCS2 | {
"ESOL (logS)": -7.4637046,
"LogP": 2.2628200000000005,
"Molecular Weight": 347.44000000000005,
"QED": 0.7504611515399434
} | C17H21N3O3S | ['[5*]N1CCSc2c1c(C)nn2C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCSc2c1c(C)nn2C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
Cc1nn(C)c(C)c1CNC(=O)CNC(=O)c1cc2occc2n1C | {
"ESOL (logS)": -5.8767385999999995,
"LogP": 1.1678399999999998,
"Molecular Weight": 343.38700000000006,
"QED": 0.7269746929933247
} | C17H21N5O3 | ['[16*]c1c(C)nn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2occc2n1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2occc2n1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COC(=O)CCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl | {
"ESOL (logS)": -6.7396272,
"LogP": 2.2002000000000006,
"Molecular Weight": 345.726,
"QED": 0.8303606327989062
} | C11H11ClF3NO4S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['8', '16']]] |
CC(C)COc1nc(N(C)C2CCCC2)ccc1N | {
"ESOL (logS)": -6.7817490000000005,
"LogP": 3.077400000000001,
"Molecular Weight": 263.385,
"QED": 0.8866690805454309
} | C15H25N3O | ['[4*]CC(C)C', '[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', '[5*]N([5*])C', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', ['3', '14']], ['[5*]N([5*])C', '[14*]c1ccc(N)c([14*])n1', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CCCC1', ['5', '15']]] |
COCCOc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2cc1NC(=O)/C=C/CN(C)C | {
"ESOL (logS)": -11.643284600000003,
"LogP": 3.4656800000000016,
"Molecular Weight": 464.50100000000026,
"QED": 0.3465326891696408
} | C24H25FN6O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CC=[7*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1... |
CCOC(=O)c1c(CC)c2ccc(OCCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)cc2oc1=O | {
"ESOL (logS)": -12.958531600000006,
"LogP": 5.525600000000006,
"Molecular Weight": 586.6780000000003,
"QED": 0.16100093742423657
} | C32H42O10 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1', '[8*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2... |
COC(=O)c1cc2c3ccccc3n(Cc3cc(OC)c(OC)c(OC)c3)c2c2cn(-c3ccc(Cl)cc3)c[n+]12.[Cl-] | {
"ESOL (logS)": -10.021829800000003,
"LogP": 2.8420000000000023,
"Molecular Weight": 592.4790000000002,
"QED": 0.21090484337104048
} | C31H27Cl2N3O5 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc2c3c(cc([14*])[n+]2c1)c1ccccc1n3[9*]', '[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[16*]c1ccc(Cl)cc1', '[Cl-]'] | [['[1*]C([6*])=O', '[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']], ['[1*]C([6*])=O', '[9*]n1cc2c3c(cc([14*])[n+]2c1)c1ccccc1n3[9*]', ['6', '14']], ['[8*]C[8... |
CC(NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccccc1 | {
"ESOL (logS)": -5.1879564,
"LogP": 0.3826799999999999,
"Molecular Weight": 280.14,
"QED": 0.6143957344591167
} | C15H17BN4O | ['[6*]C(=O)NNC([8*])C', '[16*]c1cc[n+]([BH2-]C#N)cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)NNC([8*])C', '[16*]c1cc[n+]([BH2-]C#N)cc1', ['6', '16']], ['[6*]C(=O)NNC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1N1C(=O)CCC1(C)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.1992964000000015,
"LogP": 2.897100000000001,
"Molecular Weight": 338.40700000000004,
"QED": 0.9118499033084839
} | C20H22N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1([13*])C', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)CCC1([13*])C', '[16*]c1ccccc1[16*]', ['10', '16']]] |
O=c1c2cc([N+](=O)[O-])ccc2sn1CCc1ccccc1 | {
"ESOL (logS)": -6.356858800000001,
"LogP": 3.2139000000000015,
"Molecular Weight": 300.339,
"QED": 0.5486722920325076
} | C15H12N2O3S | ['[9*]n1sc2ccc([N+](=O)[O-])cc2c1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1sc2ccc([N+](=O)[O-])cc2c1=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1CN(c2cc(Sc3ccc(F)cc3)nc(N)n2)CC1(C)O | {
"ESOL (logS)": -5.215810000000001,
"LogP": 2.556200000000001,
"Molecular Weight": 334.4200000000001,
"QED": 0.8404218086722312
} | C16H19FN4OS | ['[5*]N1CC(C)C(C)(O)C1', '[14*]c1cc([14*])nc(N)n1', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[5*]N1CC(C)C(C)(O)C1', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1cc([14*])nc(N)n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
CCN(CC)CCNCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O | {
"ESOL (logS)": -11.179054,
"LogP": 2.5965,
"Molecular Weight": 477.9450000000002,
"QED": 0.23272496286228717
} | C23H28ClN3O6 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], [... |
Cc1sc(C(N)=O)cc1S(=O)(=O)NCc1cccs1 | {
"ESOL (logS)": -6.1079744,
"LogP": 1.69542,
"Molecular Weight": 316.429,
"QED": 0.879470879131696
} | C11H12N2O3S3 | ['[12*]S(=O)(=O)c1cc([14*])sc1C', '[6*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([14*])sc1C', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cc([14*])sc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CNC(=O)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C | {
"ESOL (logS)": -7.017251400000002,
"LogP": 2.639000000000001,
"Molecular Weight": 388.49700000000024,
"QED": 0.763691693866878
} | C18H24N6O2S | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1cccnc1', '[15*][C@H]1CCCC[C@H]1C'] | [['[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']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[15*][C@H]1CCCC[C@H]1C', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*]... |
COc1ccc(-c2cc3c(C)nc(N)nc3n(CCN)c2=O)cn1 | {
"ESOL (logS)": -4.6116266,
"LogP": 0.7114199999999999,
"Molecular Weight": 326.36,
"QED": 0.7236779592392042
} | C16H18N6O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', '[8*]CCN'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[8*]CCN', '[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', ['8', '9']], ['[14*]c1ccc([16*])cn1', '[9*]n1c(=O)c([16*])cc2c(C)nc(N)nc21', ['16', '16']]] |
CC(C)(C)OC(=O)NCCC(=O)NC1CCCC1 | {
"ESOL (logS)": -5.294145199999999,
"LogP": 1.9599999999999995,
"Molecular Weight": 256.34599999999995,
"QED": 0.8076516881137525
} | C13H24N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
N#C[C@@H]1CCC[C@H](C#N)N1 | {
"ESOL (logS)": -0.7569378,
"LogP": 0.54426,
"Molecular Weight": 135.17000000000002,
"QED": 0.5271296027348702
} | C7H9N3 | ['N#C[C@@H]1CCC[C@H](C#N)N1'] | [] |
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.384893400000002,
"LogP": 4.031600000000003,
"Molecular Weight": 372.4170000000001,
"QED": 0.8794895125490501
} | C20H17FO4S | ['[7*]=C1C(C)=C(CC(=O)O)c2cc(F)ccc21', '[7*]=Cc1ccc(S(C)(=O)=O)cc1'] | [['[7*]=C1C(C)=C(CC(=O)O)c2cc(F)ccc21', '[7*]=Cc1ccc(S(C)(=O)=O)cc1', ['7', '7']]] |
COc1ccc(-n2cc(C(=O)Nc3cc(C)ccc3OC)nn2)cc1 | {
"ESOL (logS)": -6.968364000000001,
"LogP": 2.845220000000001,
"Molecular Weight": 338.3670000000001,
"QED": 0.7738085547237598
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(NC(=S)Nc1ccccc1)c1ccccc1F | {
"ESOL (logS)": -4.616859000000002,
"LogP": 2.9525000000000015,
"Molecular Weight": 274.32000000000005,
"QED": 0.8272573006318761
} | C14H11FN2OS | ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
O=C(c1cc(=O)nc2cccnn12)N1CCc2ccccc2C1 | {
"ESOL (logS)": -2.960655,
"LogP": 1.2879999999999998,
"Molecular Weight": 306.32500000000005,
"QED": 0.6791973987388394
} | C17H14N4O2 | ['[1*]C([6*])=O', '[14*]c1cc(=O)nc2cccnn12', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)nc2cccnn12', ['6', '14']]] |
CC(C)n1ccc(C(=O)Nc2cccc(OC(F)F)c2)n1 | {
"ESOL (logS)": -7.1309428000000015,
"LogP": 3.317700000000001,
"Molecular Weight": 295.289,
"QED": 0.9202740274512615
} | C14H15F2N3O2 | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']]] |
COc1ccc(C(N[C@H](C(=O)O)C(C)C)c2nnnn2C2CCCCC2)cc1 | {
"ESOL (logS)": -9.442713800000002,
"LogP": 2.975100000000001,
"Molecular Weight": 387.4840000000002,
"QED": 0.7176964041950675
} | C20H29N5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[4*][C@H](C(=O)O)C(C)C', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
CC(=O)C(C)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -7.7784738,
"LogP": 2.8781000000000017,
"Molecular Weight": 346.334,
"QED": 0.7493034397802613
} | C13H13F3N4O2S | ['[4*]CC(C)C(C)=O', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CSCc1nnc(SCC(=O)Nc2ccc(C)cc2Br)n1-c1ccc(C)cc1 | {
"ESOL (logS)": -10.819685800000004,
"LogP": 5.240440000000004,
"Molecular Weight": 477.45300000000015,
"QED": 0.4719223902201846
} | C20H21BrN4OS2 | ['[11*]SC', '[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1Br', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]SC', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*... |
Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ncccn3)CC2)cc1 | {
"ESOL (logS)": -8.127026000000004,
"LogP": 3.6514000000000024,
"Molecular Weight": 464.62000000000023,
"QED": 0.4370789674929419
} | C23H24N6OS2 | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN(C(=S)S[11*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '11']], ['[5*]N1CCN(C(=S)S[11*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(C)c(CCn2nc(C)c(N)c2C)cc1Cl | {
"ESOL (logS)": -6.367561400000001,
"LogP": 3.2952600000000016,
"Molecular Weight": 293.798,
"QED": 0.9408658788988006
} | C15H20ClN3O | ['[3*]OC', '[16*]c1cc(Cl)c([16*])cc1C', '[8*]CC[8*]', '[9*]n1nc(C)c(N)c1C'] | [['[3*]OC', '[16*]c1cc(Cl)c([16*])cc1C', ['3', '16']], ['[8*]CC[8*]', '[9*]n1nc(C)c(N)c1C', ['8', '9']], ['[8*]CC[8*]', '[16*]c1cc(Cl)c([16*])cc1C', ['8', '16']]] |
FC(F)(F)c1cccc2c1C(c1ccoc1)NCC2 | {
"ESOL (logS)": -4.265055000000001,
"LogP": 3.533500000000002,
"Molecular Weight": 267.25,
"QED": 0.8546259712228838
} | C14H12F3NO | ['[8*]C(F)(F)F', '[16*]c1cccc2c1C(c1ccoc1)NCC2'] | [['[8*]C(F)(F)F', '[16*]c1cccc2c1C(c1ccoc1)NCC2', ['8', '16']]] |
Cc1ccc(Cl)cc1N(CC(=O)NC(C)C)S(C)(=O)=O | {
"ESOL (logS)": -6.474303800000001,
"LogP": 1.9390199999999997,
"Molecular Weight": 318.8260000000001,
"QED": 0.9018970465519517
} | C13H19ClN2O3S | ['[16*]c1cc(Cl)ccc1C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
CC(C#N)CN(C)c1nc(-c2ccncc2)nc2ccccc12 | {
"ESOL (logS)": -6.422126200000002,
"LogP": 3.2876800000000017,
"Molecular Weight": 303.3690000000001,
"QED": 0.7396515229775311
} | C18H17N5 | ['[4*]CC(C)C#N', '[5*]N([5*])C', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccncc1'] | [['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cccc2[nH]c(-c3c(C)n(CC(N)=O)c4ccccc34)nc12 | {
"ESOL (logS)": -5.7746022,
"LogP": 3.286740000000001,
"Molecular Weight": 318.38000000000005,
"QED": 0.6079011720949822
} | C19H18N4O | ['[14*]c1nc2c(C)cccc2[nH]1', '[9*]n1c(C)c([16*])c2ccccc21', '[8*]CC(N)=O'] | [['[8*]CC(N)=O', '[9*]n1c(C)c([16*])c2ccccc21', ['8', '9']], ['[14*]c1nc2c(C)cccc2[nH]1', '[9*]n1c(C)c([16*])c2ccccc21', ['14', '16']]] |
N#Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)ccc1F | {
"ESOL (logS)": -5.803520400000001,
"LogP": 3.2744800000000014,
"Molecular Weight": 324.29,
"QED": 0.8035559111962163
} | C17H10F2N4O | ['[16*]c1ccc(F)c(C#N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COC(=O)Nc1ccc(OCc2noc(-c3cccs3)n2)cc1 | {
"ESOL (logS)": -7.3062906000000005,
"LogP": 3.5554000000000014,
"Molecular Weight": 331.35299999999995,
"QED": 0.769104036233751
} | C15H13N3O4S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1',... |
COCc1cc(=O)[nH]c2cc(NC(=O)C3CC=CCC3)ccc12 | {
"ESOL (logS)": -6.277346800000002,
"LogP": 2.9693000000000014,
"Molecular Weight": 312.3690000000001,
"QED": 0.8526580564381447
} | C18H20N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['8', '16']]] |
O=C(N1CCCCC1)N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1 | {
"ESOL (logS)": -7.921492000000002,
"LogP": 4.484300000000004,
"Molecular Weight": 412.96500000000015,
"QED": 0.8046381732469262
} | C23H29ClN4O | ['[1*]C([1*])=O', '[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Nc1cc(F)ccc1F)c1cc(=O)c2ccccc2o1 | {
"ESOL (logS)": -5.0175426000000005,
"LogP": 3.323500000000001,
"Molecular Weight": 301.248,
"QED": 0.7895781232775708
} | C16H9F2NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']]] |
CCc1nnc(Oc2cccnc2)c(C#N)c1CC | {
"ESOL (logS)": -5.722656000000001,
"LogP": 2.660380000000001,
"Molecular Weight": 254.29299999999998,
"QED": 0.8382861173052734
} | C14H14N4O | ['[8*]CC', '[14*]c1nnc([14*])c(C#N)c1[16*]', '[3*]O[3*]', '[16*]c1cccnc1', '[8*]CC'] | [['[3*]O[3*]', '[14*]c1nnc([14*])c(C#N)c1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[8*]CC', '[14*]c1nnc([14*])c(C#N)c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1nnc([14*])c(C#N)c1[16*]', ['8', '16']]] |
COc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C2CC2)cc1 | {
"ESOL (logS)": -7.986596200000001,
"LogP": 3.0833000000000013,
"Molecular Weight": 348.4060000000001,
"QED": 0.7431741634009701
} | C20H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[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', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nnc([14*... |
Cc1cc(C)c(OCC2C[C@@H](O)CC(=O)O2)c(C(Cl)C2CCCCC2)c1 | {
"ESOL (logS)": -8.475286600000004,
"LogP": 4.608940000000004,
"Molecular Weight": 380.9120000000002,
"QED": 0.598290094062892
} | C21H29ClO4 | ['[16*]c1cc(C)cc(C)c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1C[C@@H](O)CC(=O)O1', '[8*]C([8*])Cl', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[13*]C1C[C@@H](O)CC(=O)O1', ['8', '13']], ['[8*]C([8*])Cl', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C([8*])Cl', '[16*]c1cc(C)cc(C)c1[16*]', ['8', '16']]] |
COC(=O)c1ccccc1N(C)C(=O)[C@H]1CSc2ncc(C)c(=O)n2C1 | {
"ESOL (logS)": -4.9989194,
"LogP": 1.7232199999999998,
"Molecular Weight": 373.43400000000014,
"QED": 0.601952682926497
} | C18H19N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*][C@H]1CSc2ncc(C)c(=O)n2C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CSc2ncc(C)c(=O)n2C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
C=C(c1ccc(OC)c(OCC(=O)OCC)c1)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -11.619518600000003,
"LogP": 3.724400000000003,
"Molecular Weight": 402.44300000000015,
"QED": 0.5608983248405257
} | C22H26O7 | ['[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(... |
CC(NC(=O)N1CCCC2CCCC21)c1nnnn1-c1ccccc1 | {
"ESOL (logS)": -5.4740342,
"LogP": 2.697400000000001,
"Molecular Weight": 340.43100000000004,
"QED": 0.9319204644098019
} | C18H24N6O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC2CCCC21', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2CCCC21', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(C(=O)O)N1CCCCCC(CS)C1=O | {
"ESOL (logS)": -4.1382357999999995,
"LogP": 1.4081,
"Molecular Weight": 245.34399999999997,
"QED": 0.7391103134080864
} | C11H19NO3S | ['[8*]C(C)C(=O)O', '[10*]N1CCCCCC([15*])C1=O', '[8*]CS'] | [['[8*]C(C)C(=O)O', '[10*]N1CCCCCC([15*])C1=O', ['8', '10']], ['[8*]CS', '[10*]N1CCCCCC([15*])C1=O', ['8', '15']]] |
CCS(=O)(=O)Nc1cccc(-c2cc(NS(=O)(=O)CC)c3nnc(C)n3c2)c1 | {
"ESOL (logS)": -8.4554136,
"LogP": 2.22792,
"Molecular Weight": 423.5200000000002,
"QED": 0.6007403390427021
} | C17H21N5O4S2 | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cc([16*])c2nnc(C)n2c1', '[5*]N[5*]', '[12*]S(=O)(=O)CC'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c2nnc(C)n2c1', ['5', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cc([16*])c2nnc(C)n2c1', ['16', '16']]] |
Cc1cccc(-c2nnc(NC(=O)c3nc4ccccc4s3)o2)c1 | {
"ESOL (logS)": -6.1449538000000015,
"LogP": 3.907020000000002,
"Molecular Weight": 336.3760000000001,
"QED": 0.6133387913500777
} | C17H12N4O2S | ['[16*]c1cccc(C)c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2s1', ['6', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(C)c1', ['14', '16']]] |
COc1ccc(C(=O)N(C)CCOc2ccccc2F)c(OC)c1 | {
"ESOL (logS)": -8.708982800000001,
"LogP": 2.993900000000002,
"Molecular Weight": 333.35900000000004,
"QED": 0.7814629981208722
} | C18H20FNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc... |
CCOC(=O)Cc1csc(N=C(NS(=O)(=O)c2cc(Br)ccc2OCC)c2ccccc2)n1 | {
"ESOL (logS)": -12.145347400000004,
"LogP": 4.466700000000004,
"Molecular Weight": 552.4720000000002,
"QED": 0.23866314336924027
} | C22H22BrN3O5S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]NC(=Nc1nc([14*])cs1)c1ccccc1', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['3', '16']], ['[5*]NC(=Nc1nc([14*])cs1)c1ccccc1', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['5', '12']], ['[1*]C(=O)C[8*]', '[5*]NC(=Nc1nc([14*])cs1)c1ccccc... |
O=C(O)C=C1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1 | {
"ESOL (logS)": -5.839459800000004,
"LogP": 3.9504000000000037,
"Molecular Weight": 359.4690000000001,
"QED": 0.8256232313178353
} | C24H25NO2 | ['[7*]=CC(=O)O', '[5*]N1CC(=[7*])C1', '[15*]C1CCC2(Cc3ccccc3Cc3ccccc32)C1'] | [['[5*]N1CC(=[7*])C1', '[15*]C1CCC2(Cc3ccccc3Cc3ccccc32)C1', ['5', '15']], ['[7*]=CC(=O)O', '[5*]N1CC(=[7*])C1', ['7', '7']]] |
C/C(=N\NC(N)=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 | {
"ESOL (logS)": -5.759833000000001,
"LogP": 3.2756000000000007,
"Molecular Weight": 327.7750000000001,
"QED": 0.5081145197223818
} | C16H14ClN5O | ['[14*]c1nc2cc(/C(C)=N/NC(N)=O)ccc2[nH]1', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1nc2cc(/C(C)=N/NC(N)=O)ccc2[nH]1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1 | {
"ESOL (logS)": -9.707722000000002,
"LogP": 4.160820000000004,
"Molecular Weight": 386.51700000000005,
"QED": 0.7772324976305883
} | C21H26N2O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC... |
Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1 | {
"ESOL (logS)": -5.3510458000000005,
"LogP": 2.9057200000000005,
"Molecular Weight": 288.781,
"QED": 0.944562876094097
} | C10H9ClN2O2S2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']]] |
Cn1cccc1/C=C1/C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O | {
"ESOL (logS)": -5.1133676,
"LogP": 1.9910999999999999,
"Molecular Weight": 343.38300000000004,
"QED": 0.5268023891147686
} | C17H14FN3O2S | ['[7*]=Cc1cccn1C', '[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[7*]=Cc1cccn1C', '[7*]=C1C(=O)NC(=S)N([10*])C1=O', ['7', '7']], ['[8*]C[8*]', '[7*]=C1C(=O)NC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C1NC2(CCc3ccccc31)CCN(C(=O)CCn1cccn1)C2 | {
"ESOL (logS)": -4.8490632,
"LogP": 1.6205,
"Molecular Weight": 338.411,
"QED": 0.9246900368081618
} | C19H22N4O2 | ['[5*]N1CCC2(CCc3ccccc3C(=O)N2)C1', '[1*]C(=O)CC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC2(CCc3ccccc3C(=O)N2)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cn1cccc1C(=O)C(c1ccccc1)N1CCCC1 | {
"ESOL (logS)": -6.184119000000001,
"LogP": 3.044900000000002,
"Molecular Weight": 268.36,
"QED": 0.7963228024490435
} | C17H20N2O | ['[14*]c1cccn1C', '[4*]C([8*])C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[4*]C([8*])C([6*])=O', '[5*]N1CCCC1', ['4', '5']], ['[4*]C([8*])C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C([8*])C([6*])=O', '[16*]c1ccccc1', ['8', '16']]] |
COCCOc1cccc(CNC(=O)C2CC23CC3)c1 | {
"ESOL (logS)": -7.8038606,
"LogP": 2.1281,
"Molecular Weight": 275.34799999999996,
"QED": 0.7754659923103048
} | C16H21NO3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC12CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC12CC2', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCn1c(C)nnc1SC(C)C(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -7.1867290000000015,
"LogP": 3.248120000000002,
"Molecular Weight": 311.35699999999997,
"QED": 0.6280428856071826
} | C14H15F2N3OS | ['[8*]CC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C(C)C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CCOC(=O)c1cc(CCc2ccccc2OC)nn1C | {
"ESOL (logS)": -7.2438294,
"LogP": 2.390600000000001,
"Molecular Weight": 288.347,
"QED": 0.7658820334286538
} | C16H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[8*]CC[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]CC[8*]', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C=CC2=C3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | {
"ESOL (logS)": -10.5846676,
"LogP": 2.9867000000000026,
"Molecular Weight": 806.9429999999996,
"QED": 0.17236231040298802
} | C42H62O15 | ['[15*][C@H]1CC[C@]2(C)[C@H]3C=CC4=C5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[6*]C(=O)O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C=CC4=C5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O... |
CCc1ccc(CNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1 | {
"ESOL (logS)": -7.4607306000000015,
"LogP": 3.226720000000002,
"Molecular Weight": 336.43500000000006,
"QED": 0.9112252312014092
} | C21H24N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | {
"ESOL (logS)": -4.9987786,
"LogP": -2.5159999999999996,
"Molecular Weight": 433.20300000000003,
"QED": 0.19368751053492061
} | C10H17N3O12P2 | ['[9*]n1cc/c(=N/OC)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)O'] | [['[3*]OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cc/c(=N/OC)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CC(=O)N1CCc2cc(NC(=O)NCCC(=O)N3CCCC3)ccc21 | {
"ESOL (logS)": -5.6950210000000006,
"LogP": 1.7295999999999998,
"Molecular Weight": 344.4150000000002,
"QED": 0.8726413162916035
} | C18H24N4O3 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']]] |
C#Cc1cccc(NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1 | {
"ESOL (logS)": -5.741108200000001,
"LogP": 2.977100000000002,
"Molecular Weight": 333.79600000000005,
"QED": 0.87823908431323
} | C16H12ClNO3S | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1Cl', ['6', '16']]] |
Cc1cccc(C)c1NC(=O)C(CCc1ccccc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -11.803690800000004,
"LogP": 6.492940000000005,
"Molecular Weight": 487.6030000000002,
"QED": 0.28525725544625447
} | C32H29N3O2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C([8*])CC[8*]', '[16*]c1ccccc1', '[9*]n1c(=O)c([14*])nc2ccccc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)C([8*])CC[8*]', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '9']], ['[1*]C(=O)C([8*])CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)c([14*])nc2ccccc21', '[16*]c1ccccc1', ['14', '16']]] |
CNCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1 | {
"ESOL (logS)": -6.005636000000001,
"LogP": 2.857400000000001,
"Molecular Weight": 269.27,
"QED": 0.895686663885268
} | C13H14F3N3 | ['[5*]NC', '[4*]CC[8*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]NC', ['4', '5']], ['[4*]CC[8*]', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1c(CO)nnn1Cc1cccc2ccccc12 | {
"ESOL (logS)": -4.7370925999999995,
"LogP": 2.2803199999999997,
"Molecular Weight": 253.30500000000004,
"QED": 0.7787442655483748
} | C15H15N3O | ['[9*]n1nnc([14*])c1C', '[8*]CO', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[8*]C[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1C', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1nnsc1C(=O)NCc1nn(C)c(=O)c2ccccc12 | {
"ESOL (logS)": -4.131974199999999,
"LogP": 1.0234199999999993,
"Molecular Weight": 315.358,
"QED": 0.779259133853621
} | C14H13N5O2S | ['[14*]c1snnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', ['8', '14']]] |
O=C(Cc1c[nH]c2ccccc12)NC1CCCc2ccccc21 | {
"ESOL (logS)": -6.208882600000002,
"LogP": 3.904200000000003,
"Molecular Weight": 304.393,
"QED": 0.7569837658817643
} | C20H20N2O | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cnc(C(C)(C)C)nc1 | {
"ESOL (logS)": -5.781894800000001,
"LogP": 3.1667000000000014,
"Molecular Weight": 342.39900000000006,
"QED": 0.9269925600739717
} | C18H22N4O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccccc1CC1CCCN1C(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -6.2827568,
"LogP": 1.7404,
"Molecular Weight": 329.404,
"QED": 0.9068023556167921
} | C17H23N5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', ... |
O=C(O)C(=O)Nc1ccc(-c2ccccc2)cc1C(=O)O | {
"ESOL (logS)": -4.739768,
"LogP": 2.0748999999999995,
"Molecular Weight": 285.255,
"QED": 0.7488781084618661
} | C15H11NO5 | ['[1*]C(=O)C(=O)O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -2.556835,
"LogP": 1.8660999999999999,
"Molecular Weight": 161.16,
"QED": 0.6702892555412298
} | C9H7NO2 | ['[6*]C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[6*]C(=O)O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
O=C1CCc2cc(C(=O)NCCNc3cnccn3)ccc2N1 | {
"ESOL (logS)": -5.700355,
"LogP": 1.2031999999999996,
"Molecular Weight": 311.345,
"QED": 0.7212036293482004
} | C16H17N5O2 | ['[16*]c1ccc2c(c1)CCC(=O)N2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2', ['6', '16']]] |
Nc1nc(N/N=C/C=C(c2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -7.962872000000001,
"LogP": 1.5495999999999999,
"Molecular Weight": 487.5200000000002,
"QED": 0.19210875747407682
} | C25H25N7O4 | ['[7*]=C/C=N/Nc1nc(N)c2ncn([9*])c2n1', '[7*]=C(c1ccccc1)c1ccccc1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[7*]=C/C=N/Nc1nc(N)c2ncn([9*])c2n1', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[7*]=C/C=N/Nc1nc(N)c2ncn([9*])c2n1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Cc1ncsc1C(=O)Nc1nnc(C(F)(F)F)s1 | {
"ESOL (logS)": -4.3042502,
"LogP": 2.5741199999999997,
"Molecular Weight": 294.28299999999996,
"QED": 0.9240183198585515
} | C8H5F3N4OS2 | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
C=CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 | {
"ESOL (logS)": -8.4612564,
"LogP": 2.6291,
"Molecular Weight": 362.4070000000001,
"QED": 0.7386756612931011
} | C17H18N2O5S | ['[1*]C(=O)C=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=C', '[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*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1... |
CC(C)COc1ccc(C(=O)N2CCN(c3nccs3)CC2)cn1 | {
"ESOL (logS)": -6.889266200000002,
"LogP": 2.5353000000000003,
"Molecular Weight": 346.4560000000001,
"QED": 0.8325864932569349
} | C17H22N4O2S | ['[4*]CC(C)C', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cc1nc(CNC(=O)C2CC=CCC2)c(C)s1 | {
"ESOL (logS)": -5.069712600000001,
"LogP": 2.7324400000000013,
"Molecular Weight": 250.36699999999996,
"QED": 0.8380995988508885
} | C13H18N2OS | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
COc1ccc(CC2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)cc1 | {
"ESOL (logS)": -11.556518400000003,
"LogP": 5.8658000000000055,
"Molecular Weight": 511.46200000000016,
"QED": 0.4034874396736829
} | C26H23F6NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CC(C[8*])(c2cccc([16*])c2)c2ccccc21', '[3*]OC(F)(F)F', '[4*]C[C@@H](O)C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[5*]N1CC(C[8*])(c2cccc([16*])c2)c2ccccc21', ['3', '16']], ['[4*]C[C@@H](O)C(F)(F)F', '[5*]N1CC(C[8*])(c2cccc([16*])c2)c2ccccc21', ['4', '5']], ['[5*]N1CC(C[8*])(c2cccc([16*])c2)c2ccccc21', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -11.078439800000002,
"LogP": 5.4093000000000035,
"Molecular Weight": 491.3840000000001,
"QED": 0.0986129198227697
} | C22H19F6NO5 | ['[1*]C(=O)/C(=C/OC)c1ccccc1[16*]', '[3*]OC', '[4*]C[8*]', '[3*]O/N=C(\\OC)c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)/C(=C/OC)c1ccccc1[16*]', '[3*]OC', ['1', '3']], ['[3*]O/N=C(\\OC)c1cc([16*])cc([16*])c1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[1*]C(=O)/C(=C/OC)c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[3*]O/N=C(\\OC)c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[3*]O/N=C(\\OC)c1cc([16*])cc([16*])c1',... |
Cc1cc(Br)ccc1NC(=O)NCCO | {
"ESOL (logS)": -4.602337599999999,
"LogP": 1.8713199999999994,
"Molecular Weight": 273.13000000000005,
"QED": 0.7869324420757495
} | C10H13BrN2O2 | ['[16*]c1ccc(Br)cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']]] |
CS(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1 | {
"ESOL (logS)": -5.2661938,
"LogP": 2.2566000000000006,
"Molecular Weight": 330.40900000000005,
"QED": 0.9385492740619279
} | C17H18N2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
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