smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCC(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C | {
"ESOL (logS)": -6.9366286000000015,
"LogP": 3.811320000000002,
"Molecular Weight": 354.4350000000001,
"QED": 0.6936369570389245
} | C18H18N4O2S | ['[1*]C(=O)CCC', '[5*]NC(=S)N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1nc2ncccc2o1'] | [['[1*]C(=O)CCC', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1nc2ncccc2o1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CCOC(=O)CN(C)C(=O)c1cc(C)ccc1F | {
"ESOL (logS)": -5.2869012,
"LogP": 1.7692199999999998,
"Molecular Weight": 253.273,
"QED": 0.7681910680276636
} | C13H16FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1F', ['6', '16']]] |
COc1ccc(N2CCN(C(=O)c3c(C)oc4nc(C)nc(N5CCCC5)c34)CC2)cc1 | {
"ESOL (logS)": -7.187102800000004,
"LogP": 3.410840000000002,
"Molecular Weight": 435.52800000000036,
"QED": 0.6216329331064767
} | C24H29N5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nc(C)nc2oc(C)c([16*])c12', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC1', '[14*]c1nc(C)nc2oc(C)c([16*])c12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)nc2oc(C)c([16*])c12', ['6', '16']]] |
Cc1cc(Cl)cn2c(N)c(-c3ccncc3)nc12 | {
"ESOL (logS)": -3.706416000000001,
"LogP": 2.94032,
"Molecular Weight": 258.71200000000005,
"QED": 0.7301103527360501
} | C13H11ClN4 | ['[14*]c1nc2c(C)cc(Cl)cn2c1N', '[16*]c1ccncc1'] | [['[14*]c1nc2c(C)cc(Cl)cn2c1N', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cc(=O)oc2cc(OC(=O)N(C)C)ccc12 | {
"ESOL (logS)": -3.2108966,
"LogP": 2.1618199999999996,
"Molecular Weight": 247.24999999999997,
"QED": 0.7244007589677854
} | C13H13NO4 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']]] |
O=C(Oc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -5.3521426000000005,
"LogP": 2.8202000000000007,
"Molecular Weight": 308.29299999999995,
"QED": 0.5497699418835098
} | C17H12N2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(OC)c(-c2cnn(CC(=O)Nc3cn(C)nn3)c2)c1 | {
"ESOL (logS)": -6.6493608,
"LogP": 1.3344999999999998,
"Molecular Weight": 342.35900000000004,
"QED": 0.7259958105317159
} | C16H18N6O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[9*]n1cc([16*])cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cn(C)nn1'] | [['[1*]C(=O)C[8*]', '[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*]', '[14*]c1cn(C)nn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[16*]c1ccc([16*])c([16*])c1', '[9*]n1cc([16*])cn1', ['16', ... |
CCCc1cccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)c1 | {
"ESOL (logS)": -9.103120400000002,
"LogP": 5.5652000000000035,
"Molecular Weight": 374.362,
"QED": 0.635583639607405
} | C20H17F3N2O2 | ['[8*]CCC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[8*]CCC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['... |
COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16 | {
"ESOL (logS)": -3.8992520000000006,
"LogP": 2.1010999999999997,
"Molecular Weight": 364.4450000000001,
"QED": 0.7160243722270274
} | C22H24N2O3 | ['[3*]OC', '[16*]c1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16'] | [['[3*]OC', '[16*]c1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16', ['3', '16']]] |
Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)ccc1Br | {
"ESOL (logS)": -6.568622000000002,
"LogP": 4.060220000000002,
"Molecular Weight": 357.20700000000005,
"QED": 0.5485663210505722
} | C17H13BrN2O2 | ['[16*]c1ccc(Br)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CS(=O)(=O)N1CCCN(c2nccc(-c3cccnc3)n2)CC1 | {
"ESOL (logS)": -4.3676744,
"LogP": 1.0102999999999998,
"Molecular Weight": 333.41700000000014,
"QED": 0.8339749464989925
} | C15H19N5O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCCN([5*])CC1', '[14*]c1ccnc([14*])n1', '[16*]c1cccnc1'] | [['[5*]N1CCCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1ccc(Cl)cc1NC(=O)COc1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -6.873619400000001,
"LogP": 2.6416199999999996,
"Molecular Weight": 343.77400000000006,
"QED": 0.7697455211100546
} | C16H14ClN5O2 | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1cccc(OC)c1 | {
"ESOL (logS)": -8.184412000000002,
"LogP": 4.395300000000004,
"Molecular Weight": 334.4150000000001,
"QED": 0.6005944049695516
} | C22H22O3 | ['[8*]CC', '[15*]C1C2C=CC([15*])(O2)C1[15*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[15*]C1C2C=CC([15*])(O2)C1[15*]', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC', '[15*]C1C2C=CC([15*])(O2)C1[15*]', ['8', '13']], ['[15*]C1C2C=CC([15*])(O2)C1[15*]', '[16*]c1cccc([16*])c1', ['15', '16']]] |
O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccc(S(=O)(=O)O)cc1 | {
"ESOL (logS)": -14.641104799999997,
"LogP": 1.6658999999999993,
"Molecular Weight": 791.869,
"QED": 0.025492490460692723
} | C35H37N9O9S2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO', '[5*]N[5*]', '[4*]CC/N=C(\\S)N[5*]', '[16*]c1ccc(S(=O)(=O)O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC/N=C(\\S)N[5*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC/N=C(\\S)N... |
CCOc1ccccc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1 | {
"ESOL (logS)": -8.0497984,
"LogP": 3.0725000000000016,
"Molecular Weight": 338.40700000000004,
"QED": 0.8804882771741425
} | C20H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1... |
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -6.589978800000001,
"LogP": 2.4486,
"Molecular Weight": 328.28400000000005,
"QED": 0.4400789056562757
} | C15H12N4O5 | ['[1*]C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(N2C(=O)CC(Nc3ccc(C)cc3)C2=O)cc1 | {
"ESOL (logS)": -6.125189200000001,
"LogP": 2.7476200000000013,
"Molecular Weight": 310.35300000000007,
"QED": 0.8822722077269434
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CC([15*])C1=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[10*]N1C(=O)CC([15*])C1=O', ['5', '15']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1cc(C)cc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 | {
"ESOL (logS)": -8.538926400000001,
"LogP": 3.2239400000000016,
"Molecular Weight": 444.49100000000016,
"QED": 0.47392122782236085
} | C25H24N4O4 | ['[16*]c1cc(C)cc(C)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '... |
CC1=C(C(=O)OC(C)C)C(C)N=C1C(=O)NCc1cccnc1 | {
"ESOL (logS)": -6.2389826,
"LogP": 1.8089999999999997,
"Molecular Weight": 315.373,
"QED": 0.8403290324245307
} | C17H21N3O3 | ['[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[3*]O[3*]', '[4*]C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=NC(C)C(C([1*])=O)=C1C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(C(=O)NC2CCN(C(=O)c3ccc(Cl)cn3)CC2)no1 | {
"ESOL (logS)": -5.1280906,
"LogP": 2.06602,
"Molecular Weight": 348.7900000000001,
"QED": 0.9168241859532725
} | C16H17ClN4O3 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']]] |
CCC(C)NS(=O)(=O)c1cc(-c2ccc(=O)[nH]n2)ccc1C | {
"ESOL (logS)": -6.284628,
"LogP": 1.8221199999999997,
"Molecular Weight": 321.40200000000004,
"QED": 0.878444317780545
} | C15H19N3O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[14*]c1ccc(=O)[nH]n1'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[14*]c1ccc(=O)[nH]n1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['14', '16']]] |
Nc1nccn2c(C3CCC3)nc(-c3ccc(OC4CCOC4)cc3)c12 | {
"ESOL (logS)": -6.661247400000002,
"LogP": 3.413700000000002,
"Molecular Weight": 350.42200000000014,
"QED": 0.7803079709134786
} | C20H22N4O2 | ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCOC1'] | [['[3*]O[3*]', '[15*]C1CCOC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(-c2nc(N(C)C)c(C#N)cc2C)cc1F | {
"ESOL (logS)": -5.544708400000001,
"LogP": 3.142400000000002,
"Molecular Weight": 285.322,
"QED": 0.868946032393062
} | C16H16FN3O | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[14*]c1nc([14*])c(C#N)cc1C', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1nc([14*])c(C#N)cc1C', ['5', '14']], ['[14*]c1nc([14*])c(C#N)cc1C', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@H]1Cc1cccnc1 | {
"ESOL (logS)": -8.445369400000004,
"LogP": 4.493500000000004,
"Molecular Weight": 398.4620000000002,
"QED": 0.5364789183868299
} | C25H22N2O3 | ['[15*][C@@H]1COc2ccc([16*])cc2[C@H]1O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2ccc([16*])cc2[C@H]1O', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[8*]C[8*]', '[15*][C@@H]1COc2ccc([16*])cc2[C@H]1O', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2 | {
"ESOL (logS)": -8.518263600000004,
"LogP": 4.832300000000004,
"Molecular Weight": 527.0830000000003,
"QED": 0.39909758275229995
} | C25H35ClN2O6S | ['[13*][C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C\\C=C\\CC/C(C)=C\\C(=O)O2)O1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C\\C=C\\CC/C(C)=C\\C(=O)O2)O1', ['3', '4']], ['[4*]CCCl', '[5*]N[5*]', ['4', '5']]] |
N#Cc1ccc(C(N)c2nnc(-c3ccc[nH]3)o2)cc1 | {
"ESOL (logS)": -4.492933599999999,
"LogP": 1.9844799999999998,
"Molecular Weight": 265.276,
"QED": 0.7529979176858987
} | C14H11N5O | ['[16*]c1ccc(C#N)cc1', '[8*]C([8*])N', '[14*]c1nnc([14*])o1', '[14*]c1ccc[nH]1'] | [['[8*]C([8*])N', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1ccc[nH]1', ['14', '14']]] |
O=C(CCN1CCCCC1)Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -6.562976600000001,
"LogP": 2.982100000000001,
"Molecular Weight": 378.42800000000017,
"QED": 0.681814243003011
} | C22H22N2O4 | ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[16*]c1cc2c(cc1O)C(=O)c1ccccc1C2=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1O)C(=O)c1ccccc1C2=O', ['5', '16']]] |
NC(=O)c1cccc(OCC(=O)Nc2ccc3ccccc3c2)c1 | {
"ESOL (logS)": -7.058563600000001,
"LogP": 2.9562000000000017,
"Molecular Weight": 320.348,
"QED": 0.7580898508181626
} | C19H16N2O3 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CNCCCC1Cc2ccccc2N(c2ccccc2)C1=O | {
"ESOL (logS)": -7.386883600000003,
"LogP": 3.5232000000000028,
"Molecular Weight": 294.3980000000001,
"QED": 0.8557233596802142
} | C19H22N2O | ['[5*]NC', '[4*]CCC[8*]', '[15*]C1Cc2ccccc2N(c2ccccc2)C1=O'] | [['[4*]CCC[8*]', '[5*]NC', ['4', '5']], ['[4*]CCC[8*]', '[15*]C1Cc2ccccc2N(c2ccccc2)C1=O', ['8', '15']]] |
CC(C)(C)n1cc(CNc2ccc(NC(=O)C3CCCO3)cc2)cn1 | {
"ESOL (logS)": -7.322797600000001,
"LogP": 3.367700000000002,
"Molecular Weight": 342.4430000000001,
"QED": 0.8740834735863902
} | C19H26N4O2 | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c... |
CCCn1nc(-c2nc(-c3ccc(C)cc3)no2)ccc1=O | {
"ESOL (logS)": -5.928839600000001,
"LogP": 2.67872,
"Molecular Weight": 296.33000000000004,
"QED": 0.7396886622578586
} | C16H16N4O2 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
NC(=O)COc1ccccc1C(=O)NC1CCCC(C(F)(F)F)C1 | {
"ESOL (logS)": -6.8578726,
"LogP": 2.4016,
"Molecular Weight": 344.33299999999997,
"QED": 0.860534391425816
} | C16H19F3N2O3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
CCOc1ccc(NC(=O)C2CCCN2C(C)=O)cc1 | {
"ESOL (logS)": -5.5311442,
"LogP": 2.0347,
"Molecular Weight": 276.33599999999996,
"QED": 0.9151284596687465
} | C15H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1nn(C)c(-c2ccc3c(c2)nc(C(C)C)n3C)c1N | {
"ESOL (logS)": -4.5632764,
"LogP": 2.98782,
"Molecular Weight": 283.379,
"QED": 0.786143152254324
} | C16H21N5 | ['[14*]c1c(N)c(C)nn1C', '[14*]c1nc2cc([16*])ccc2n1C', '[8*]C(C)C'] | [['[8*]C(C)C', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']], ['[14*]c1c(N)c(C)nn1C', '[14*]c1nc2cc([16*])ccc2n1C', ['14', '16']]] |
COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCCO)c1OC | {
"ESOL (logS)": -10.683788000000002,
"LogP": 2.9521000000000006,
"Molecular Weight": 502.57500000000033,
"QED": 0.3781807176790282
} | C27H30N6O4 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1[16*]', '[8*]C[8*]', '[16*]c1cnc(N)nc1N', '[7*]=CC(=O)N1N=Cc2ccccc2C1CCCO', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1[16*]', ['3', '16']], ['[7*]=Cc1cc([16*])cc([16*])c1[16*]', '[7*]=CC(=O)N1N=Cc2ccccc2C1CCCO', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cc([16*])cc([16*])c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1cnc(N)nc1N', ['8', '16'... |
FC(F)(F)c1ccc(-c2cncnc2-c2ccco2)c(C(F)(F)F)c1 | {
"ESOL (logS)": -6.771050200000001,
"LogP": 5.441200000000003,
"Molecular Weight": 358.24100000000004,
"QED": 0.5726966018416952
} | C16H8F6N2O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ncncc1[16*]', '[14*]c1ccco1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1ncncc1[16*]', '[14*]c1ccco1', ['14', '14']], ['[16*]c1ccc([16*])c([16*])c1', '[14*]c1ncncc1[16*]', ['16', '16']]] |
CC(O)CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.1611725999999996,
"LogP": 0.4575,
"Molecular Weight": 320.798,
"QED": 0.7968707449902277
} | C12H17ClN2O4S | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1 | {
"ESOL (logS)": -4.785628400000002,
"LogP": 4.607200000000002,
"Molecular Weight": 393.40200000000016,
"QED": 0.390964952826924
} | C24H15N3O3 | ['O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1'] | [] |
O=C1NC(=O)C(Cc2cccs2)N1 | {
"ESOL (logS)": -2.5207502,
"LogP": 0.49860000000000004,
"Molecular Weight": 196.23100000000002,
"QED": 0.6765465778571286
} | C8H8N2O2S | ['[13*]C1NC(=O)NC1=O', '[8*]C[8*]', '[14*]c1cccs1'] | [['[8*]C[8*]', '[13*]C1NC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1cc2ncc3c(c2cc1OCc1ccc(F)c(Cl)c1)n(-c1ccc(C#N)cc1F)c(=O)n3C | {
"ESOL (logS)": -9.539771600000003,
"LogP": 5.268280000000003,
"Molecular Weight": 506.8960000000002,
"QED": 0.3242544407488031
} | C26H17ClF2N4O3 | ['[3*]OC', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', '[16*]c1ccc(C#N)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', ['3', '16']], ['[3*]O[3*]', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']], ['[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', '[16*]c1ccc(C#N)cc1F', ['9', ... |
Cc1cc(Br)cc(C)c1NC(=O)c1ccc(F)c(F)c1F | {
"ESOL (logS)": -6.391963600000002,
"LogP": 4.735540000000001,
"Molecular Weight": 358.15700000000004,
"QED": 0.7726705532314456
} | C15H11BrF3NO | ['[16*]c1c(C)cc(Br)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(Br)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1F', ['6', '16']]] |
Cc1ccccc1N1CCN(CCSCc2c(C)noc2C)CC1 | {
"ESOL (logS)": -8.394988200000002,
"LogP": 3.655260000000003,
"Molecular Weight": 345.5120000000001,
"QED": 0.7462915424607078
} | C19H27N3OS | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1cc(CNc2nc(C)cs2)ccc1Cl | {
"ESOL (logS)": -6.483508400000002,
"LogP": 3.725620000000003,
"Molecular Weight": 268.769,
"QED": 0.9175456870146421
} | C12H13ClN2OS | ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
Cn1cc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)c2ccccc21 | {
"ESOL (logS)": -10.001205000000002,
"LogP": 5.667200000000005,
"Molecular Weight": 389.49500000000006,
"QED": 0.5528729816822567
} | C25H27NO3 | ['[16*]c1cn(C)c2ccccc12', '[6*]C(=O)CC([8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[15*]C1CCCCC1'] | [['[6*]C(=O)CC([8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)CC([8*])C(=O)O', '[16*]c1cn(C)c2ccccc12', ['8', '16']], ['[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC(=O)OC1CSc2nc3ccccc3n2C1 | {
"ESOL (logS)": -3.0959344,
"LogP": 2.0736999999999997,
"Molecular Weight": 248.30700000000002,
"QED": 0.7246750158262668
} | C12H12N2O2S | ['[1*]C(C)=O', '[3*]O[3*]', '[15*]C1CSc2nc3ccccc3n2C1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CSc2nc3ccccc3n2C1', ['3', '15']]] |
COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2ccco2)n1 | {
"ESOL (logS)": -13.236636800000003,
"LogP": 3.985100000000002,
"Molecular Weight": 570.6490000000002,
"QED": 0.19703576439675752
} | C26H26N4O7S2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', '[5*]NS(=O)(=O)O', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NS(=O)(=O)O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*][C@H]... |
Cc1cc(Oc2ccc(/C(=N/O)n3ccnc3C)cn2)cc(C(C)C)c1 | {
"ESOL (logS)": -7.342302600000003,
"LogP": 4.494740000000003,
"Molecular Weight": 350.4220000000001,
"QED": 0.3254745858856063
} | C20H22N4O2 | ['[16*]c1cc([16*])cc(C)c1', '[3*]O[3*]', '[14*]c1ccc(/C(=N/O)n2ccnc2C)cn1', '[8*]C(C)C'] | [['[3*]O[3*]', '[14*]c1ccc(/C(=N/O)n2ccnc2C)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(C)c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])cc(C)c1', ['8', '16']]] |
Cc1cccc(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)c1 | {
"ESOL (logS)": -6.391654800000001,
"LogP": 2.803420000000001,
"Molecular Weight": 326.37100000000004,
"QED": 0.8785097419573097
} | C19H19FN2O2 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
CC(C)NC(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 | {
"ESOL (logS)": -5.3891004,
"LogP": 2.3531000000000004,
"Molecular Weight": 340.4270000000001,
"QED": 0.9323873052814032
} | C19H24N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)(NC(=O)Nc1nccs1)c1ccccc1 | {
"ESOL (logS)": -5.366307000000001,
"LogP": 3.1999000000000013,
"Molecular Weight": 261.35,
"QED": 0.8910877285495085
} | C13H15N3OS | ['[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[4*]C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -15.325136000000004,
"LogP": 6.156900000000006,
"Molecular Weight": 503.5950000000002,
"QED": 0.2981931102960272
} | C30H33NO6 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCCCCC(=O)O', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c... |
Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.7296646,
"LogP": 3.5350400000000013,
"Molecular Weight": 327.837,
"QED": 0.9338045620835056
} | C14H18ClN3O2S | ['[9*]n1nc(C)c([16*])c1C', '[8*]C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[8*]C(C)C', '[9*]n1nc(C)c([16*])c1C', ['8', '9']]] |
FC(F)(F)c1ccc2c(c1)N(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1S2 | {
"ESOL (logS)": -13.902117000000004,
"LogP": 8.692300000000005,
"Molecular Weight": 570.6400000000001,
"QED": 0.18018840519936047
} | C34H28F3NPS+ | ['[8*]C(F)(F)F', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', '[4*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[4*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', ['4', '5']], ['[8*]C(F)(F)F', '[5*]N1c2ccccc2Sc2ccc([16*])cc21', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NCC(=O)N(C)CCc2ccccn2)cc1 | {
"ESOL (logS)": -7.706862599999999,
"LogP": 1.3694199999999994,
"Molecular Weight": 347.44,
"QED": 0.8203272625395306
} | C17H21N3O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccccc1CN(C)C(=O)NCc1ncc(C)c(OC)c1C | {
"ESOL (logS)": -8.005308600000001,
"LogP": 3.057240000000002,
"Molecular Weight": 343.42700000000013,
"QED": 0.8754723493178631
} | C19H25N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8... |
Cc1ccc(N(CCC#N)C(=O)c2ccnc(OC3CCC3)c2)cc1C | {
"ESOL (logS)": -8.822329400000001,
"LogP": 4.190220000000004,
"Molecular Weight": 349.4340000000002,
"QED": 0.7841156121458965
} | C21H23N3O2 | ['[16*]c1ccc(C)c(C)c1', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
CC(C)(C)c1csc(C2CN(c3ncccc3C#N)CCO2)n1 | {
"ESOL (logS)": -5.0299976000000015,
"LogP": 3.285180000000002,
"Molecular Weight": 328.44100000000014,
"QED": 0.8463502822378443
} | C17H20N4OS | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[5*]N1CCOC([13*])C1', '[14*]c1ncccc1C#N'] | [['[5*]N1CCOC([13*])C1', '[14*]c1ncccc1C#N', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1csc([14*])n1', ['13', '14']]] |
Cc1ccc(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)s1 | {
"ESOL (logS)": -5.398652200000001,
"LogP": 2.460020000000001,
"Molecular Weight": 320.4580000000001,
"QED": 0.8582195958023627
} | C17H24N2O2S | ['[14*]c1ccc(C)s1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
c1cnc(N2CCC3C2CCN3Cc2ccoc2)nc1 | {
"ESOL (logS)": -4.617447199999999,
"LogP": 1.9228,
"Molecular Weight": 270.33599999999996,
"QED": 0.8523941653706745
} | C15H18N4O | ['[14*]c1ncccn1', '[5*]N1CCC2C1CCN2[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[4*]C[8*]', '[5*]N1CCC2C1CCN2[5*]', ['4', '5']], ['[5*]N1CCC2C1CCN2[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CNCC3)c1 | {
"ESOL (logS)": -5.1430314,
"LogP": 2.4415200000000006,
"Molecular Weight": 302.39900000000006,
"QED": 0.9153541004041018
} | C16H18N2O2S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CNCC2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CNCC2', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.8072552,
"LogP": 3.054000000000001,
"Molecular Weight": 347.296,
"QED": 0.7920016640388556
} | C17H12F3N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C)C(=O)COCc1cncc2c1CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.4825136,
"LogP": 3.511300000000001,
"Molecular Weight": 567.4830000000003,
"QED": 0.5093897431779075
} | C24H27F6N3O6 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2cc(-c3ccc4c(c3)OCCO4)cc(=O)[nH]2)c(OC)c1 | {
"ESOL (logS)": -6.872686000000002,
"LogP": 3.497300000000002,
"Molecular Weight": 365.38500000000005,
"QED": 0.7663308010041627
} | C21H19NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])cc(=O)[nH]1', '[16*]c1ccc2c(c1)OCCO2', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1cc([16*])cc(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1cc([16*])cc(=O)[nH]1', '[16*]c1ccc2c(c1)OCCO2', ['16', '16']]] |
O=C(Nc1cccc(N2CCCC2=O)c1)C1CC=CCC1 | {
"ESOL (logS)": -5.583191800000002,
"LogP": 3.108200000000002,
"Molecular Weight": 284.35900000000004,
"QED": 0.867009633285704
} | C17H20N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
NC(=O)Nc1ccc(NC(=O)c2cnc(C3CCCO3)s2)cc1 | {
"ESOL (logS)": -6.057412000000001,
"LogP": 2.7375000000000007,
"Molecular Weight": 332.38500000000005,
"QED": 0.7999659032140782
} | C15H16N4O3S | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
COc1ccc(CCNCC(O)COC(=O)c2cccc(F)c2)cc1OC | {
"ESOL (logS)": -10.433481400000002,
"LogP": 2.1929,
"Molecular Weight": 377.4120000000001,
"QED": 0.4883061009310424
} | C20H24FNO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F... |
CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O | {
"ESOL (logS)": -28.65213899999999,
"LogP": 1.7658999999999851,
"Molecular Weight": 1423.8100000000002,
"QED": 0.053125687705307886
} | C74H114N14O14 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]... | [['[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([6*])=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(=O)C[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']... |
Cc1ccc(S(=O)(=O)N(C)C(C)CC#N)c(C)c1 | {
"ESOL (logS)": -5.655924799999999,
"LogP": 2.22612,
"Molecular Weight": 266.366,
"QED": 0.8392046292544868
} | C13H18N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']]] |
NNc1nc2c(s1)-c1cccc(c1)Oc1ccc(O)cc1CCc1ccc(O)c(c1)Oc1ccc-2cc1 | {
"ESOL (logS)": -7.267412400000005,
"LogP": 6.857100000000004,
"Molecular Weight": 509.5870000000003,
"QED": 0.14435373591219966
} | C29H23N3O4S | ['NNc1nc2c(s1)-c1cccc(c1)Oc1ccc(O)cc1CCc1ccc(O)c(c1)Oc1ccc-2cc1'] | [] |
Cc1cc(Br)ccc1SCC(=O)NCc1ccco1 | {
"ESOL (logS)": -7.7536830000000005,
"LogP": 3.7590200000000014,
"Molecular Weight": 340.2420000000001,
"QED": 0.8430398160174236
} | C14H14BrNO2S | ['[16*]c1ccc(Br)cc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1C', ['11', '16']]] |
Cc1ccc(S(=O)(=O)Cn2cccc(O)c2=O)cc1 | {
"ESOL (logS)": -4.210808999999999,
"LogP": 1.29372,
"Molecular Weight": 279.317,
"QED": 0.9182608801403491
} | C13H13NO4S | ['[8*]CS(=O)(=O)c1ccc(C)cc1', '[9*]n1cccc(O)c1=O'] | [['[8*]CS(=O)(=O)c1ccc(C)cc1', '[9*]n1cccc(O)c1=O', ['8', '9']]] |
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 | {
"ESOL (logS)": -6.164661600000001,
"LogP": 1.6964199999999996,
"Molecular Weight": 423.5350000000003,
"QED": 0.7356219939445582
} | C20H29N3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1 | {
"ESOL (logS)": -11.606014200000004,
"LogP": 5.1650000000000045,
"Molecular Weight": 492.59100000000024,
"QED": 0.4517791027776946
} | C29H33FN2O4 | ['[3*]OC', '[16*]c1ccc2ncc(F)c([16*])c2c1', '[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[15*]C1CC([15*])C1', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc2ncc(F)c([16*])c2c1', ['3', '16']], ['[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[15*]C1CC([15*])C1', ['5', '15']], ['[6*]C(=O)O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']], ['[8*]CC[C@@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[8*]CC[C@@H]([8*])O', '[16*]c1ccc2n... |
O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1 | {
"ESOL (logS)": -11.152326600000004,
"LogP": 4.407200000000003,
"Molecular Weight": 507.0630000000003,
"QED": 0.3447110770575483
} | C26H27ClN6OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2cc[nH]cc-2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([... |
CC(=O)NCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(C)C | {
"ESOL (logS)": -7.6312208,
"LogP": 2.5150000000000006,
"Molecular Weight": 348.8340000000001,
"QED": 0.7874469349388495
} | C17H21ClN4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1cccc(Cl)c1', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1cc... |
Cc1c(N)cccc1C(=O)NCCc1cscn1 | {
"ESOL (logS)": -5.2882886,
"LogP": 2.00622,
"Molecular Weight": 261.34999999999997,
"QED": 0.8271851799218807
} | C13H15N3OS | ['[16*]c1cccc(N)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1C', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cscn1', ['8', '14']]] |
COc1ccc2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1 | {
"ESOL (logS)": -6.384166000000001,
"LogP": 3.1914000000000016,
"Molecular Weight": 328.32000000000005,
"QED": 0.792282696137802
} | C18H16O6 | ['[3*]OC', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', '[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1oc2cc([16*])ccc2c(=O)c1[16*]', '[16*]c1ccc([16*])c(O)c1', ['14', '16']]] |
C[C@@H](C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O | {
"ESOL (logS)": -6.1784164000000015,
"LogP": 3.040800000000001,
"Molecular Weight": 408.5020000000001,
"QED": 0.7657551389676058
} | C23H28N4O3 | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', '[15*]C1CCCCC1', '[10*]N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)[C@@H]([8*])C', '[10*]N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O', ['8', '10']]] |
COCCOC(=O)C(C)(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -5.7178956,
"LogP": 2.3069000000000006,
"Molecular Weight": 268.1529999999999,
"QED": 0.44564222513375007
} | C8H10F6O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C(C)(C(F)(F)F)C(F)(F)F'] | [['[1*]C(=O)C(C)(C(F)(F)F)C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']]] |
C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | {
"ESOL (logS)": -10.630009200000007,
"LogP": 5.289100000000007,
"Molecular Weight": 603.8510000000003,
"QED": 0.35347332908726914
} | C31H45N3O5S2 | ['[1*]C(=O)CC[C@H]([8*])C', '[5*]N[5*]', '[16*]c1ccc2nc(S(N)(=O)=O)sc2c1', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C'] | [['[1*]C(=O)CC[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(S(N)(=O)=O)sc2c1', ['5', '16']], ['[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C', ['8', '15']]] |
O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)NC1CCCCC1 | {
"ESOL (logS)": -8.500011800000003,
"LogP": 3.2856000000000014,
"Molecular Weight": 431.94900000000024,
"QED": 0.6054886489092028
} | C20H22ClN5O2S | ['[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1nc2ccc([14*])nn2c1=O', ['11', '14']]] |
COc1cccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCOCC2)c1 | {
"ESOL (logS)": -6.903969400000003,
"LogP": 3.2212200000000015,
"Molecular Weight": 398.48400000000026,
"QED": 0.672185644789196
} | C21H22N2O4S | ['[3*]OC', '[16*]c1cccc(S(=O)(=O)c2cnc3ccc(C)cc3c2[16*])c1', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1cccc(S(=O)(=O)c2cnc3ccc(C)cc3c2[16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[16*]c1cccc(S(=O)(=O)c2cnc3ccc(C)cc3c2[16*])c1', ['5', '16']]] |
O=C(Nc1ncco1)c1c(C(Cl)Cl)nc2c(C(F)(F)F)cccc2c1O | {
"ESOL (logS)": -7.061802400000002,
"LogP": 4.675700000000003,
"Molecular Weight": 406.14700000000005,
"QED": 0.6173462241610429
} | C15H8Cl2F3N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncco1', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', '[8*]C(Cl)Cl', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncco1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['6', '16']], ['[8*]C(Cl)Cl', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2c([16*])cccc2c(O)c1[16*]', ['8', '16']]] |
CCOc1cc(C(=O)N2CCC(C)CC2)nn1-c1ccccc1 | {
"ESOL (logS)": -6.459239200000001,
"LogP": 3.1431000000000013,
"Molecular Weight": 313.40099999999995,
"QED": 0.8709636712438998
} | C18H23N3O2 | ['[4*]CC', '[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])cc1[14*]', ['3', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(O)CCCCCCCCCNC(=O)c1ccccc1 | {
"ESOL (logS)": -11.804358200000001,
"LogP": 3.621800000000002,
"Molecular Weight": 291.39099999999996,
"QED": 0.6118644052278128
} | C17H25NO3 | ['[4*]CCCCCCCCCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1nc(C)c(CCC(=O)NC(C)C2CCCCC2)c(=O)[nH]1 | {
"ESOL (logS)": -6.6183506,
"LogP": 2.4043399999999995,
"Molecular Weight": 305.422,
"QED": 0.8769060771553373
} | C17H27N3O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[15*]C1CCCCC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
COc1cccc(-c2cc(C)c(N3CCN(c4ncccn4)CC3)nn2)c1 | {
"ESOL (logS)": -6.208758,
"LogP": 2.5772200000000005,
"Molecular Weight": 362.43700000000007,
"QED": 0.706492102553047
} | C20H22N6O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cc(C)c([14*])nn1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)c([14*])nn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[14*]c1cc(C)c([14*])nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(NCCn1c(=O)c(=O)[nH]c2ccccc21)[C@H]1CCCN(c2ncccn2)C1 | {
"ESOL (logS)": -5.714435000000002,
"LogP": 0.5126000000000002,
"Molecular Weight": 394.43500000000023,
"QED": 0.6100059160725785
} | C20H22N6O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c(=O)c(=O)[nH]c2ccccc21', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', ['6', '15']], ['[4*]CC[8*]', '[9*]n1c(=O)c(=O)[nH]c2ccccc21', ['8', '9']]] |
C=CCCOC(C)C(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C | {
"ESOL (logS)": -7.8262318,
"LogP": 1.8705399999999999,
"Molecular Weight": 326.41800000000006,
"QED": 0.5900586705613649
} | C15H22N2O4S | ['[4*]CCC=C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cc(S(N)(=O)=O)cc(C)c1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(S(N)(=O)=O)cc(C)c1C', ['5', '16']]] |
COc1ccc(CNC(=O)c2cnc3ccc(C)cn3c2=O)cc1 | {
"ESOL (logS)": -5.63194,
"LogP": 1.94152,
"Molecular Weight": 323.35200000000003,
"QED": 0.7962580039404135
} | C18H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cn2c1=O'] | [['[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', '[16*]c1cnc2ccc(C)cn2c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCc1cc(CNC(=O)Cn2ccnc2-c2ccccc2)on1 | {
"ESOL (logS)": -8.4035908,
"LogP": 2.8070000000000013,
"Molecular Weight": 324.384,
"QED": 0.7251222586922403
} | C18H20N4O2 | ['[8*]CCC', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CCC', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Nc1ccc(NC(=O)CSc2ccccn2)c(Br)c1 | {
"ESOL (logS)": -6.489999000000001,
"LogP": 3.1571000000000016,
"Molecular Weight": 338.23,
"QED": 0.6637728586822939
} | C13H12BrN3OS | ['[16*]c1ccc(N)cc1Br', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1Br', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CC(=O)OC[C@@H](O)/C=C1/C=CC(=O)O1 | {
"ESOL (logS)": -2.8342777999999993,
"LogP": -0.09270000000000017,
"Molecular Weight": 198.17399999999998,
"QED": 0.6412543888223978
} | C9H10O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[C@@H](O)C=[7*]', '[7*]=C1C=CC(=O)O1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@@H](O)C=[7*]', ['3', '4']], ['[4*]C[C@@H](O)C=[7*]', '[7*]=C1C=CC(=O)O1', ['7', '7']]] |
O=C(NC(c1ccc(F)cc1)C1CCCC1)c1cnn2cccnc12 | {
"ESOL (logS)": -6.791704200000001,
"LogP": 3.529700000000002,
"Molecular Weight": 338.386,
"QED": 0.7915629567170196
} | C19H19FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[15*]C1CCCC1', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCN(CCO)C(=O)Nc1ccc(C)cc1Br | {
"ESOL (logS)": -7.116351800000001,
"LogP": 2.9937200000000015,
"Molecular Weight": 315.211,
"QED": 0.87748352065914
} | C13H19BrN2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1Br'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']]] |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C(=O)C1 | {
"ESOL (logS)": -9.010299200000002,
"LogP": 3.076600000000001,
"Molecular Weight": 437.4260000000003,
"QED": 0.2763790393003698
} | C18H32NO9P | ['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(OCO[3*])C1CCCN(O)C(=O)C1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(OCO[3*])C1CCCN(O)C(=O)C1', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(OCO[3*])C1CCCN(O)C(=O)C1', ['1', '3']]] |
CCOC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC | {
"ESOL (logS)": -8.191522,
"LogP": 3.5848000000000013,
"Molecular Weight": 351.7900000000002,
"QED": 0.5460818401555223
} | C16H18ClN3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', ['6', '16']], ['[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', '[16*]c1ccc(Cl)cc1', ['14', '1... |
Cc1nnc(CN2CCN(Cc3c(F)cccc3Cl)CC2)o1 | {
"ESOL (logS)": -6.051321000000001,
"LogP": 2.4883200000000008,
"Molecular Weight": 324.7870000000001,
"QED": 0.864344106597931
} | C15H18ClFN4O | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
Cc1cc2c(c(C(O)c3cccc(Cl)c3)c1)NC(=O)C2 | {
"ESOL (logS)": -4.871598800000001,
"LogP": 3.2247200000000005,
"Molecular Weight": 287.7460000000001,
"QED": 0.8908321926083531
} | C16H14ClNO2 | ['[16*]c1cc(C)cc2c1NC(=O)C2', '[8*]C([8*])O', '[16*]c1cccc(Cl)c1'] | [['[8*]C([8*])O', '[16*]c1cc(C)cc2c1NC(=O)C2', ['8', '16']], ['[8*]C([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Clc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 | {
"ESOL (logS)": -9.178757400000002,
"LogP": 6.476100000000003,
"Molecular Weight": 402.7120000000001,
"QED": 0.41642148576885
} | C20H14Cl3N3 | ['[16*]c1ccc(Cl)cc1', '[16*]c1c[nH]cc1[16*]', '[8*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1Cl', '[9*]n1ccnc1'] | [['[8*]C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1c[nH]cc1[16*]', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[16*]c1ccc(Cl)cc1', '[16*]c1c[nH]cc1[16*]', ['16', '16']]] |
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