smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(CC(=O)N2CCCC2)cc(OC)c1OC | {
"ESOL (logS)": -6.1905822,
"LogP": 1.8772999999999997,
"Molecular Weight": 279.33599999999996,
"QED": 0.8254093851519116
} | C15H21NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[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(=O)C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']]] |
COC(=O)c1cccc2c1CN(C(C)C(=O)OC)CC2 | {
"ESOL (logS)": -4.326848,
"LogP": 1.3928,
"Molecular Weight": 277.32000000000005,
"QED": 0.7815352483095577
} | C15H19NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCc2cccc([16*])c2C1', '[1*]C(=O)C([4*])C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N1CCc2cccc([16*])c2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cccc([16*])c2C1', ['6', '16']]] |
COc1cc(-c2noc(-c3ccc(-c4ccccc4)[nH]c3=O)n2)ccn1 | {
"ESOL (logS)": -6.477720200000001,
"LogP": 3.1625000000000014,
"Molecular Weight": 346.34600000000006,
"QED": 0.6098815314512733
} | C19H14N4O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[14*]c1noc([14*])n1', '[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc([16*])ccn1', ['14', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])c(=O)[nH]1', ['14', '16']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)C1(c2ccc(Cl)cc2)CCC(O)(CCc2cccc(O)c2)CC1 | {
"ESOL (logS)": -8.514780800000004,
"LogP": 4.740400000000005,
"Molecular Weight": 373.9240000000001,
"QED": 0.7950308145377506
} | C22H28ClNO2 | ['[5*]N(C)C', '[15*]C1([15*])CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', '[8*]CC[8*]', '[16*]c1cccc(O)c1'] | [['[15*]C1([15*])CCC([15*])(O)CC1', '[5*]N(C)C', ['4', '5']], ['[8*]CC[8*]', '[15*]C1([15*])CCC([15*])(O)CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[15*]C1([15*])CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1C | {
"ESOL (logS)": -7.5691154,
"LogP": 2.6705200000000007,
"Molecular Weight": 312.369,
"QED": 0.6587883478983375
} | C18H20N2O3 | ['[5*]NC', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[8*]', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', ['8', '16']]] |
CCCCNS(=O)(=O)c1cccc(C(=O)NCC)c1 | {
"ESOL (logS)": -7.4074232,
"LogP": 1.5147000000000002,
"Molecular Weight": 284.38100000000003,
"QED": 0.7453232619820563
} | C13H20N2O3S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCOc1cccc(CNC(=O)Cn2cc(Cl)c(=O)[nH]c2=O)c1 | {
"ESOL (logS)": -6.482343599999999,
"LogP": 0.9050999999999998,
"Molecular Weight": 337.76300000000003,
"QED": 0.8188505719838574
} | C15H16ClN3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)Nc2ccc(C(C)C(=O)O)cc2)cc1 | {
"ESOL (logS)": -7.070038000000001,
"LogP": 2.9839200000000012,
"Molecular Weight": 319.382,
"QED": 0.8871750245598633
} | C16H17NO4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C(=O)O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc2c(c1)[C@H]([NH3+])[C@@H](n1ncc3ccccc31)C2 | {
"ESOL (logS)": -4.133115200000001,
"LogP": 2.1252999999999993,
"Molecular Weight": 280.35100000000006,
"QED": 0.7815086095100267
} | C17H18N3O+ | ['[3*]OC', '[15*][C@H]1Cc2ccc([16*])cc2[C@@H]1[NH3+]', '[9*]n1ncc2ccccc21'] | [['[3*]OC', '[15*][C@H]1Cc2ccc([16*])cc2[C@@H]1[NH3+]', ['3', '16']], ['[9*]n1ncc2ccccc21', '[15*][C@H]1Cc2ccc([16*])cc2[C@@H]1[NH3+]', ['9', '15']]] |
Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CCN1CCOCC1 | {
"ESOL (logS)": -8.441698600000002,
"LogP": 3.1847400000000015,
"Molecular Weight": 411.5020000000003,
"QED": 0.7273175254935326
} | C23H29N3O4 | ['[16*]c1c(C)noc1C', '[4*]CCN1C(=O)[C@@H]([13*])Oc2cc([16*])ccc21', '[8*]C[8*]', '[15*]C1CC1', '[5*]N1CCOCC1'] | [['[4*]CCN1C(=O)[C@@H]([13*])Oc2cc([16*])ccc21', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C[8*]', '[4*]CCN1C(=O)[C@@H]([13*])Oc2cc([16*])ccc21', ['8', '13']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[16*]c1c(C)noc1C', '[4*]CCN1C(=O)[C@@H]([13*])Oc2cc([16*])ccc21', ['16', '16']]] |
CCOc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1 | {
"ESOL (logS)": -6.557510200000001,
"LogP": 3.4440000000000017,
"Molecular Weight": 309.321,
"QED": 0.8012483754727718
} | C18H15NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']]] |
Cc1sc(-c2ccoc2)nc1-c1ccc2c(c1)NC(=O)CO2 | {
"ESOL (logS)": -5.197504600000002,
"LogP": 3.7094200000000024,
"Molecular Weight": 312.3500000000001,
"QED": 0.783211387963888
} | C16H12N2O3S | ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccoc1', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[14*]c1nc([14*])c(C)s1', '[16*]c1ccoc1', ['14', '16']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccc2c(c1)NC(=O)CO2', ['14', '16']]] |
O=C(O)c1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1 | {
"ESOL (logS)": -9.024625400000005,
"LogP": 5.038100000000005,
"Molecular Weight": 436.5520000000004,
"QED": 0.6873697836973609
} | C26H32N2O4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c2c(cc([16*])c1=O)CCCCCC2', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1c2c(cc([16*])c1=O)CCCCCC2', ['6', '16']], ['[8*]C[8*]', '[9*]n1c2c(cc([16*])c1=O)CCCCCC2', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15'... |
O=C(O)Cc1cc(F)ccc1Nc1c(Cl)cc(F)cc1Cl | {
"ESOL (logS)": -7.519873600000001,
"LogP": 4.642300000000001,
"Molecular Weight": 332.13300000000004,
"QED": 0.857323893695423
} | C14H9Cl2F2NO2 | ['[8*]CC(=O)O', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[16*]c1c(Cl)cc(F)cc1Cl'] | [['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(Cl)cc(F)cc1Cl', ['5', '16']], ['[8*]CC(=O)O', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
COc1ccc(-c2c(CO)nnn2-c2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -6.307530000000002,
"LogP": 3.0886000000000013,
"Molecular Weight": 315.76000000000005,
"QED": 0.803452885203348
} | C16H14ClN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(Cl)c1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
OCCNCc1nccs1 | {
"ESOL (logS)": -3.5267511999999996,
"LogP": 0.22499999999999992,
"Molecular Weight": 158.226,
"QED": 0.6162937135694344
} | C6H10N2OS | ['[4*]CCO', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 | {
"ESOL (logS)": -4.836972599999999,
"LogP": 1.9788999999999997,
"Molecular Weight": 310.688,
"QED": 0.8798093694688013
} | C9H6ClF3N4OS | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc2c(Cl)cc([16*])cn12', '[8*]C(F)(F)F'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1nnc2c(Cl)cc([16*])cn12', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2c(Cl)cc([16*])cn12', ['11', '14']]] |
Cn1ncc2c(N3CCN(c4ccc(C#N)cn4)CC3)ncnc21 | {
"ESOL (logS)": -3.3808774,
"LogP": 0.9565799999999998,
"Molecular Weight": 320.36000000000007,
"QED": 0.6946601748420573
} | C16H16N8 | ['[14*]c1ncnc2c1cnn2C', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(C#N)cn1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(C#N)cn1', ['5', '14']]] |
Nc1ccc(Cl)c(C(=O)Nc2ccc(F)cc2F)c1 | {
"ESOL (logS)": -4.9837984,
"LogP": 3.452700000000001,
"Molecular Weight": 282.677,
"QED": 0.8289984409526157
} | C13H9ClF2N2O | ['[16*]c1cc(N)ccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(N)ccc1Cl', ['6', '16']]] |
O=C(CCc1nc(-c2ccc(F)cc2)no1)NC1CCCCNC1=O | {
"ESOL (logS)": -6.229160400000001,
"LogP": 1.5931999999999997,
"Molecular Weight": 346.3620000000002,
"QED": 0.8568861714603875
} | C17H19FN4O3 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCCNC(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC | {
"ESOL (logS)": -9.273794400000002,
"LogP": 2.852100000000001,
"Molecular Weight": 351.4470000000001,
"QED": 0.753450221633338
} | C18H29N3O4 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]O[3*]', '[4*]CC', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4'... |
CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.131674200000001,
"LogP": 2.890500000000001,
"Molecular Weight": 338.81600000000003,
"QED": 0.8797868833736245
} | C15H15ClN2O3S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CCc1ccc(CNC(=O)NCc2ncn(C)n2)s1 | {
"ESOL (logS)": -5.7162798,
"LogP": 1.4384,
"Molecular Weight": 279.36899999999997,
"QED": 0.8696077582765526
} | C12H17N5OS | ['[8*]CC', '[14*]c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
Cc1cc2ccccc2n1CCNC(=O)c1ccc(C(=O)N(C)C)cc1 | {
"ESOL (logS)": -7.3838484000000015,
"LogP": 3.081520000000001,
"Molecular Weight": 349.434,
"QED": 0.7695333363203618
} | C21H23N3O2 | ['[9*]n1c(C)cc2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']]] |
Cc1ccc(-c2c3c(nc(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(Cc2ccccc2)C3)cc1 | {
"ESOL (logS)": -10.487992600000005,
"LogP": 5.864540000000006,
"Molecular Weight": 458.60200000000026,
"QED": 0.5009008562696725
} | C29H34N2O3 | ['[16*]c1ccc(C)cc1', '[5*]N1CCc2nc(C)c([16*])c([16*])c2C1', '[4*][C@@H]([8*])C(=O)O', '[3*]O[3*]', '[4*]C(C)(C)C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCc2nc(C)c([16*])c([16*])c2C1', ['4', '5']], ['[4*][C@@H]([8*])C(=O)O', '[5*]N1CCc2nc(C)c([16*])c([16*])c2C1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccc(C)cc1', '[5*]N1CCc2... |
Oc1c(Br)cc2oc3c(c2c1CNCc1ccccc1)CCCC3 | {
"ESOL (logS)": -8.058776800000004,
"LogP": 5.069500000000004,
"Molecular Weight": 386.28900000000016,
"QED": 0.6582405759451212
} | C20H20BrNO2 | ['[16*]c1c(O)c(Br)cc2oc3c(c12)CCCC3', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(O)c(Br)cc2oc3c(c12)CCCC3', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(F)cc2)c1C | {
"ESOL (logS)": -9.457480800000003,
"LogP": 4.182940000000003,
"Molecular Weight": 484.55300000000017,
"QED": 0.5179343698932795
} | C24H25FN4O4S | ['[16*]c1cccnc1C', '[3*]O[3*]', '[14*]c1ncnc([14*])c1C', '[3*]O[3*]', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1C', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1C', ['3', '14']], ['[3*]O[3*]', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1C', ['3', '16']], ['[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
Cc1cc(C)n(C2CN(c3ncnc4c3nnn4-c3ccccc3)C2)n1 | {
"ESOL (logS)": -4.9933058,
"LogP": 2.08514,
"Molecular Weight": 346.3980000000001,
"QED": 0.5651791528442994
} | C18H18N8 | ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', '[9*]n1nnc2c([14*])ncnc21', '[16*]c1ccccc1'] | [['[5*]N1CC([15*])C1', '[9*]n1nnc2c([14*])ncnc21', ['5', '14']], ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', ['9', '15']], ['[9*]n1nnc2c([14*])ncnc21', '[16*]c1ccccc1', ['9', '16']]] |
NC(=O)C1CCCN1C(=O)c1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -3.657939399999999,
"LogP": 0.3571999999999993,
"Molecular Weight": 285.307,
"QED": 0.8804393705122145
} | C14H15N5O2 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
CCN1C(=O)C(C)(C(=O)Nc2cccnc2)Oc2ccccc21 | {
"ESOL (logS)": -5.0616232,
"LogP": 2.2242999999999995,
"Molecular Weight": 311.341,
"QED": 0.8823759200868512
} | C17H17N3O3 | ['[13*]C1(C)Oc2ccccc2N(CC)C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Oc2ccccc2N(CC)C1=O', ['6', '13']]] |
CCCCOc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 | {
"ESOL (logS)": -6.456072,
"LogP": 0.12469999999999981,
"Molecular Weight": 325.40500000000003,
"QED": 0.5324383532095256
} | C17H27NO5 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3[N+](=O)[O-])nn2)O1 | {
"ESOL (logS)": -10.371225600000002,
"LogP": 3.5893000000000024,
"Molecular Weight": 453.5430000000002,
"QED": 0.3437429717518814
} | C24H31N5O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)[C@@H]([8*])C', '[13*][C@@H]1CC[C@H]([13*])O1', '[8*]C[C@H]([8*])C', '[9*]n1cc(C#Cc2ccccc2[N+](=O)[O-])nn1'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[C@H]([8*])C', '[9*]n1cc(C#Cc2ccccc2[N+](=O)[O-])nn1', ['8', '9']], ['[1*]C(=O)[C@@H]([8*])C', '[13*][C@@H]1CC[C@H]([13*])O1', ['8', '13']], ['[8*]C[C@H]([8*])C', '[13... |
CC(C)CNC(=O)C(C)Sc1nnnn1C1CCCCC1 | {
"ESOL (logS)": -7.280614000000001,
"LogP": 2.4311,
"Molecular Weight": 311.45500000000015,
"QED": 0.8168974564321926
} | C14H25N5OS | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | {
"ESOL (logS)": -14.248211200000004,
"LogP": 0.10770000000000379,
"Molecular Weight": 541.6710000000004,
"QED": 0.09051672710942725
} | C24H39N5O7S | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1O[C@@H]1[13*]', '[6*]C(=O)O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[13*][C@@H]1SC[C@@H]2NC(=O)N[C@@H]21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][... |
Cc1cc(C(=O)N(C)C2(C#N)CCC2)c(C)n1Cc1ccccc1 | {
"ESOL (logS)": -6.907886400000002,
"LogP": 3.671520000000003,
"Molecular Weight": 321.424,
"QED": 0.8624035346978474
} | C20H23N3O | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[15*]C1(C#N)CCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1 | {
"ESOL (logS)": -6.876029600000002,
"LogP": 3.2563000000000013,
"Molecular Weight": 390.41300000000007,
"QED": 0.7410828087004621
} | C19H21F3N6 | ['[8*]CC', '[14*]c1ncncc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncncc1[16*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '14']], ['[8*]CC', '[14*]c1ncncc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']]] |
COCC[C@H](C)NC(=O)N(C)[C@H]1CCC[NH+](Cc2ccccc2)C1 | {
"ESOL (logS)": -7.648989800000001,
"LogP": 1.300300000000001,
"Molecular Weight": 334.48400000000004,
"QED": 0.7895088476110197
} | C19H32N3O2+ | ['[3*]OC', '[4*]CC[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[5*][NH+]1CCC[C@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC[C@@H]([4*])C', ['3', '4']], ['[4*]CC[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*][NH+]1CCC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]... |
O=C(Nc1ccc(N2CCOCC2)cc1)c1scnc1CCc1cnoc1 | {
"ESOL (logS)": -8.0289342,
"LogP": 3.005200000000001,
"Molecular Weight": 384.4610000000001,
"QED": 0.7036862948497845
} | C19H20N4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1', '[14*]c1ncsc1[14*]', '[8*]CC[8*]', '[16*]c1cnoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[8*]CC[8*]', '[14*]c1ncsc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cnoc1', ['8', '16']]] |
CN(CC(=O)Nc1cc(C2CC2)n[nH]1)c1ccccc1 | {
"ESOL (logS)": -6.3741432,
"LogP": 2.361999999999999,
"Molecular Weight": 270.336,
"QED": 0.8764636883184074
} | C15H18N4O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N(CC)CC)CC3)c21 | {
"ESOL (logS)": -9.019744800000002,
"LogP": 3.0173000000000014,
"Molecular Weight": 500.4590000000004,
"QED": 0.601946183382674
} | C21H30BrN3O4S | ['[1*]C(=O)CC', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)CC', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*]... |
C[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1 | {
"ESOL (logS)": -7.078355000000002,
"LogP": 2.5596000000000005,
"Molecular Weight": 374.4850000000002,
"QED": 0.8274870942931936
} | C20H30N4O3 | ['[15*][C@H]1CCCC[C@@H]1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[4*]C[8*]', '[15*][C@H]... |
CCOC(=O)NC(Nc1nccs1)(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -6.395779000000001,
"LogP": 3.1220000000000008,
"Molecular Weight": 337.245,
"QED": 0.6545371763646658
} | C9H9F6N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([4*])(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C([4*])(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(N)=O | {
"ESOL (logS)": -27.097007400000003,
"LogP": 0.05480000000000601,
"Molecular Weight": 946.2069999999997,
"QED": 0.044571541029502046
} | C44H67N9O10S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[... | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5... |
COCCc1noc(CN2CCOC(Cn3nc(C)cc3C)C2)n1 | {
"ESOL (logS)": -7.1844187999999995,
"LogP": 0.9728399999999995,
"Molecular Weight": 335.4080000000001,
"QED": 0.7458821860760197
} | C16H25N5O3 | ['[3*]OC', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[9*]n1nc(C)cc1C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1ncc(Br)c(-c2c(F)cccc2F)n1 | {
"ESOL (logS)": -4.4159778,
"LogP": 3.492720000000001,
"Molecular Weight": 285.091,
"QED": 0.801129170975067
} | C11H7BrF2N2 | ['[14*]c1nc(C)ncc1Br', '[16*]c1c(F)cccc1F'] | [['[14*]c1nc(C)ncc1Br', '[16*]c1c(F)cccc1F', ['14', '16']]] |
COc1ccc(Cc2noc(-c3cccc(-n4cccn4)n3)n2)cc1 | {
"ESOL (logS)": -6.9822972000000005,
"LogP": 2.9167000000000005,
"Molecular Weight": 333.35100000000006,
"QED": 0.5586102081324458
} | C18H15N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccc([14*])n1', ['14', '14']]] |
CCC(C)(C)C(=O)C(=O)N1C2CCC[C@H]1C(=O)N1CCc3cc(OC)cc(OC)c3[C@]21C | {
"ESOL (logS)": -7.889396200000003,
"LogP": 3.072300000000001,
"Molecular Weight": 442.55600000000027,
"QED": 0.6553441040757655
} | C25H34N2O5 | ['[1*]C(=O)C(=O)C(C)(C)CC', '[5*]N1C2CCC[C@H]1C(=O)N1CCc3cc([16*])cc([16*])c3[C@]21C', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C(=O)C(C)(C)CC', '[5*]N1C2CCC[C@H]1C(=O)N1CCc3cc([16*])cc([16*])c3[C@]21C', ['1', '5']], ['[3*]OC', '[5*]N1C2CCC[C@H]1C(=O)N1CCc3cc([16*])cc([16*])c3[C@]21C', ['3', '16']], ['[3*]OC', '[5*]N1C2CCC[C@H]1C(=O)N1CCc3cc([16*])cc([16*])c3[C@]21C', ['3', '16']]] |
CCC(O)CN1CCN(C(=O)c2cccc(C)n2)CC1 | {
"ESOL (logS)": -4.7684752,
"LogP": 0.9187199999999998,
"Molecular Weight": 277.3680000000001,
"QED": 0.8889013523156909
} | C15H23N3O2 | ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']]] |
Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@@H]2c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -8.021395400000003,
"LogP": 4.702920000000003,
"Molecular Weight": 417.50900000000007,
"QED": 0.5387266051085354
} | C24H20FN3OS | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1[13*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CC1CCC(NC(=O)C2CCCN(C(=O)C3CC3)C2)CC1 | {
"ESOL (logS)": -5.1428596,
"LogP": 2.3299000000000003,
"Molecular Weight": 292.42300000000006,
"QED": 0.8676764081718163
} | C17H28N2O2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CNS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.192000800000001,
"LogP": 2.7521000000000004,
"Molecular Weight": 331.319,
"QED": 0.9036350604788529
} | C13H12F3N3O2S | ['[5*]NC', '[12*]S(=O)(=O)c1cccnc1[14*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]NC', '[12*]S(=O)(=O)c1cccnc1[14*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=CCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 | {
"ESOL (logS)": -7.089335000000002,
"LogP": 2.603700000000001,
"Molecular Weight": 382.42000000000024,
"QED": 0.803683400212763
} | C20H22N4O4 | ['[1*]C(=O)CC=C', '[5*]N1CCC([15*])CC1', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC=C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
O=C(c1ccc[nH]c1=O)N1CCC(OCc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.0555278,
"LogP": 2.335400000000001,
"Molecular Weight": 330.35900000000004,
"QED": 0.9358042013586013
} | C18H19FN2O3 | ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCC(C)NC(=O)c1ccc(NC(=O)c2cnn(C)c2)cc1 | {
"ESOL (logS)": -6.3926854,
"LogP": 2.2007000000000003,
"Molecular Weight": 300.362,
"QED": 0.8884992989798852
} | C16H20N4O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
COc1cc(/C=C/C(=O)OCCc2ccccc2)cc(Br)c1O | {
"ESOL (logS)": -8.785162800000002,
"LogP": 3.9624000000000037,
"Molecular Weight": 377.23400000000004,
"QED": 0.6116955073533383
} | C18H17BrO4 | ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(Br)c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(Br)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c(O)c(Br)c1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cc(C2CN(C(=O)Cc3cccc(OCC#N)c3)CCO2)cn1 | {
"ESOL (logS)": -6.1773750000000005,
"LogP": 1.46508,
"Molecular Weight": 340.3830000000001,
"QED": 0.8231863853662049
} | C18H20N4O3 | ['[16*]c1cnn(C)c1', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c1', ['13', '16']]] |
Cc1ccccc1OCCC(=O)NNC(=O)COc1cccc(F)c1 | {
"ESOL (logS)": -8.1129542,
"LogP": 2.1294199999999996,
"Molecular Weight": 346.358,
"QED": 0.7532339190483521
} | C18H19FN2O4 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CCC(=O)NNC(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CCC(=O)NNC(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(=O)NNC(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)... | {
"ESOL (logS)": -64.81566250000003,
"LogP": -4.483129999999948,
"Molecular Weight": 2415.811999999999,
"QED": 0.007395895644540833
} | C115H163N29O27S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[n... | [['[1*]C(C)=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*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', ... |
Cc1ccc(N=C=S)cc1 | {
"ESOL (logS)": -3.0926232000000002,
"LogP": 2.7293200000000004,
"Molecular Weight": 149.21800000000002,
"QED": 0.44148799771547537
} | C8H7NS | ['Cc1ccc(N=C=S)cc1'] | [] |
CCOc1ccc2c(c1)c1nnc(SCC(N)=O)nc1n2C | {
"ESOL (logS)": -5.920056799999999,
"LogP": 1.4925999999999995,
"Molecular Weight": 317.374,
"QED": 0.7162961743053261
} | C14H15N5O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nnc2c3cc([16*])ccc3n(C)c2n1', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc2c3cc([16*])ccc3n(C)c2n1', ['3', '16']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c3cc([16*])ccc3n(C)c2n1', ['11', '14']]] |
CC1Oc2cc(O)ccc2N(CC(=O)N2CCCC2)C1=O | {
"ESOL (logS)": -3.5009327999999997,
"LogP": 1.1285,
"Molecular Weight": 290.31899999999996,
"QED": 0.8861119173561729
} | C15H18N2O4 | ['[1*]C(=O)CN1C(=O)C(C)Oc2cc(O)ccc21', '[5*]N1CCCC1'] | [['[1*]C(=O)CN1C(=O)C(C)Oc2cc(O)ccc21', '[5*]N1CCCC1', ['1', '5']]] |
Cc1ccc(CNC(=O)c2cc(S(N)(=O)=O)oc2C)cc1F | {
"ESOL (logS)": -5.443516,
"LogP": 1.61294,
"Molecular Weight": 326.34900000000005,
"QED": 0.8907191618274296
} | C14H15FN2O4S | ['[16*]c1ccc(C)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)oc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)oc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CC(=O)c1cccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c1 | {
"ESOL (logS)": -5.3857116000000005,
"LogP": 1.6457199999999998,
"Molecular Weight": 324.34000000000003,
"QED": 0.7394403148540264
} | C17H16N4O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)n2cccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2cccc2c1=O', ['8', '9']]] |
Cc1[nH]ncc1CCCNC(=O)Cc1ccccc1Cl | {
"ESOL (logS)": -7.502751,
"LogP": 2.6630200000000004,
"Molecular Weight": 291.78200000000004,
"QED": 0.8040358840865663
} | C15H18ClN3O | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC1(C)Oc2[nH]c(=O)[nH]c(=O)c2C2c3ccccc3OCC21 | {
"ESOL (logS)": -2.1720078000000003,
"LogP": 1.3747,
"Molecular Weight": 300.3140000000001,
"QED": 0.7694859751683596
} | C16H16N2O4 | ['CC1(C)Oc2[nH]c(=O)[nH]c(=O)c2C2c3ccccc3OCC21'] | [] |
CCNC(=O)CN1CCN(C(=O)CCC2CCCC2)CC1 | {
"ESOL (logS)": -6.627020399999999,
"LogP": 1.2370999999999996,
"Molecular Weight": 295.427,
"QED": 0.8018873684151682
} | C16H29N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCC(C)NC(=O)COC(=O)c1oc2ccc(OC)cc2c1C | {
"ESOL (logS)": -7.641445000000001,
"LogP": 2.821320000000001,
"Molecular Weight": 319.3570000000001,
"QED": 0.8284285311831286
} | C17H21NO5 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1oc2ccc([16*])cc2c1C', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1C', ['6', '14']]] |
COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1 | {
"ESOL (logS)": -7.713479200000002,
"LogP": 2.7660800000000005,
"Molecular Weight": 498.5240000000002,
"QED": 0.3919437601078068
} | C25H18N6O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2c(C#N)nn([9*])c2c1=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnc2c(C#N)nn([9*])c2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cnc2c(C#N)nn([9*])c2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', ['16', '16']]] |
CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4csc(N(C)C)n4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1 | {
"ESOL (logS)": -13.586332400000003,
"LogP": 5.9561000000000055,
"Molecular Weight": 654.8370000000001,
"QED": 0.1907760650612934
} | C36H42N6O4S | ['[15*]C1([15*])CCN(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', '[15*]C1CCCC1', '[14*]c1csc([14*])n1', '[5*]N(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCN(C)CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCN(C)CC1', ['6', '15']], ['[1*]C([6*])=... |
Cc1ccccc1C1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 | {
"ESOL (logS)": -5.3838442,
"LogP": 2.374320000000001,
"Molecular Weight": 337.42300000000006,
"QED": 0.9354877798824021
} | C20H23N3O2 | ['[16*]c1ccccc1C', '[5*]N1CCNC(=O)C1[13*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1C', ['13', '16']]] |
NC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -5.6158104,
"LogP": 2.4811000000000005,
"Molecular Weight": 255.27700000000002,
"QED": 0.650034869178773
} | C14H13N3O2 | ['[16*]c1ccc(/C=N/NC(N)=O)cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc(/C=N/NC(N)=O)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
Cc1ccccc1N1CCN(S(=O)(=O)c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1 | {
"ESOL (logS)": -10.073228400000005,
"LogP": 5.816520000000006,
"Molecular Weight": 526.5840000000001,
"QED": 0.3552933219892621
} | C27H25F3N4O2S | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', '[8*]C(F)(F)F'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c([16*])ccnc2c1', ['8', '16']]] |
NC1CCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)n2)CC1 | {
"ESOL (logS)": -5.9300706000000005,
"LogP": 3.1485000000000003,
"Molecular Weight": 389.4380000000001,
"QED": 0.5587366763583885
} | C21H20FN7 | ['[5*]N1CCC(N)CC1', '[14*]c1cncc([14*])n1', '[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1ccccc1F'] | [['[5*]N1CCC(N)CC1', '[14*]c1cncc([14*])n1', ['5', '14']], ['[14*]c1cncc([14*])n1', '[14*]c1cc2c([14*])n[nH]c2cn1', ['14', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1ccccc1F', ['14', '16']]] |
COC(=O)c1nn(-c2ccccc2)c(=O)cc1Sc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.124495600000001,
"LogP": 3.8237000000000023,
"Molecular Weight": 372.8330000000001,
"QED": 0.6513104019769778
} | C18H13ClN2O3S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccccc1', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])cc1=O', ['6', '14']], ['[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nc([14*])c([16*])cc1=O', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
COC(=O)c1cc(C(C)(C)C)sc1NC(=O)N(C)CCC(C)O | {
"ESOL (logS)": -7.133342200000002,
"LogP": 3.066800000000002,
"Molecular Weight": 342.4610000000001,
"QED": 0.8061733354891436
} | C16H26N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CCC(C)O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(C)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[8*]C(C)(C)C', '[14*... |
Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CC1 | {
"ESOL (logS)": -6.856952200000002,
"LogP": 2.701500000000001,
"Molecular Weight": 324.3560000000001,
"QED": 0.8592459103938653
} | C14H14F2N4OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[15*]C1CC1'] | [['[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(F)cc1F', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
CC(C)=CCc1c(C)cc(O)cc1O | {
"ESOL (logS)": -4.084399200000001,
"LogP": 2.9149200000000017,
"Molecular Weight": 192.258,
"QED": 0.7071671324684589
} | C12H16O2 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[16*]c1c(C)cc(O)cc1O'] | [['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1c(C)cc(O)cc1O', ['8', '16']]] |
Cc1c(CC(N)=O)c2cc(NCCCC(=O)O)ccc2n1Cc1ccccc1 | {
"ESOL (logS)": -10.4712396,
"LogP": 3.302520000000002,
"Molecular Weight": 379.4600000000001,
"QED": 0.49697825569002385
} | C22H25N3O3 | ['[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[8*]CC(N)=O', '[5*]N[5*]', '[4*]CCCC(=O)O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['8', '9']], ['[8*]CC(N)=O', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)c(CNC(=O)c2ccc(F)nc2)c(C)c1 | {
"ESOL (logS)": -5.4882574,
"LogP": 3.075960000000001,
"Molecular Weight": 272.32300000000004,
"QED": 0.8724299400129978
} | C16H17FN2O | ['[16*]c1c(C)cc(C)cc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)cc1C', ['8', '16']]] |
Cc1ccn2c(CN(C)C(C(N)=O)c3cccc(F)c3)cnc2c1 | {
"ESOL (logS)": -6.7708636,
"LogP": 2.44022,
"Molecular Weight": 326.37500000000006,
"QED": 0.7831220208221381
} | C18H19FN4O | ['[14*]c1cnc2cc(C)ccn12', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C(N)=O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2cc(C)ccn12', ['8', '14']], ['[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc(OC)c(CN(C(=O)Nc2nc(C)cs2)C2CC2)c1 | {
"ESOL (logS)": -8.347216600000001,
"LogP": 3.6652200000000024,
"Molecular Weight": 347.44000000000005,
"QED": 0.8659420323793544
} | C17H21N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)cs1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N([5*])[5*]', ... |
CCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -7.034625600000001,
"LogP": 1.5458199999999997,
"Molecular Weight": 340.44500000000016,
"QED": 0.7973119212543733
} | C16H24N2O4S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']]] |
Cc1csc(C2CCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3C)CC2)n1 | {
"ESOL (logS)": -6.662923600000002,
"LogP": 4.269640000000003,
"Molecular Weight": 340.49200000000013,
"QED": 0.8358370766379944
} | C20H24N2OS | ['[14*]c1nc(C)cs1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[14*]c1nc(C)cs1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
O=C(N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O)C1CCCN1C(=O)OCc1ccccc1 | {
"ESOL (logS)": -10.689803000000001,
"LogP": 2.381500000000001,
"Molecular Weight": 529.5900000000004,
"QED": 0.44068510426493673
} | C27H35N3O8 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[C@@H]([4*])C(=O)O', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[C@@H]21', '[6*]C(=O)O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C(=O)O', '[5*]N1[C@H]([13*])C[C@@H]2CCCC[C@@H]21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[C@@H]([4*])C(=O)O', '[5*]N[5*]', ['4'... |
CC(=O)Oc1cc2c(c3ccccc13)CCC2=O | {
"ESOL (logS)": -3.6948196000000006,
"LogP": 2.894000000000001,
"Molecular Weight": 240.25799999999998,
"QED": 0.5682920825752077
} | C15H12O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cc2c(c3ccccc13)CCC2=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc2c(c3ccccc13)CCC2=O', ['3', '16']]] |
O=C(/C=C/c1ccc(O)cc1)C(C(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -10.539252200000002,
"LogP": 4.217500000000002,
"Molecular Weight": 427.45600000000013,
"QED": 0.3689335406241129
} | C26H21NO5 | ['[1*]C(=O)C(C(=O)C=[7*])C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[7*]=Cc1ccc(O)cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C(=O)C=[7*])C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C(C(=O)C=[7*])C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[1*]C(=O)C(C(=O)C=[7*])C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']]] |
O=C(O)CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O | {
"ESOL (logS)": -4.2827456,
"LogP": 1.5131,
"Molecular Weight": 279.273,
"QED": 0.8143386483899729
} | C12H9NO5S | ['[8*]CC(=O)O', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1'] | [['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[8*]CC(=O)O', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']]] |
CC1Oc2ccc(C3NCCN(C)C3=O)cc2N(C)C1=O | {
"ESOL (logS)": -2.3796669999999995,
"LogP": 0.5329999999999997,
"Molecular Weight": 289.335,
"QED": 0.8191790884528988
} | C15H19N3O3 | ['[16*]c1ccc2c(c1)N(C)C(=O)C(C)O2', '[13*]C1NCCN(C)C1=O'] | [['[13*]C1NCCN(C)C1=O', '[16*]c1ccc2c(c1)N(C)C(=O)C(C)O2', ['13', '16']]] |
O=C([C@H]1CN(c2ccc3nc(-c4cccc(C(F)F)n4)[nH]c3n2)CCO1)N1CCCC1 | {
"ESOL (logS)": -6.748959600000003,
"LogP": 2.785100000000001,
"Molecular Weight": 428.44300000000027,
"QED": 0.6877642588376582
} | C21H22F2N6O2 | ['[1*]C([6*])=O', '[5*]N1CCO[C@@H]([13*])C1', '[14*]c1ccc2nc([14*])[nH]c2n1', '[14*]c1cccc([14*])n1', '[8*]C(F)F', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCO[C@@H]([13*])C1', '[14*]c1ccc2nc([14*])[nH]c2n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCO[C@@H]([13*])C1', ['6', '13']], ['[8*]C(F)F', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1ccc2nc([14*])[nH]c2n1', '[14*]c1cccc([14*])n1', ['14', '14']]] |
CCOC(=O)c1cccc2ncn(-c3ccccc3F)c12 | {
"ESOL (logS)": -5.663617000000001,
"LogP": 3.341300000000002,
"Molecular Weight": 284.29,
"QED": 0.6927922620922577
} | C16H13FN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cnc2cccc([16*])c21', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cnc2cccc([16*])c21', ['6', '16']], ['[9*]n1cnc2cccc([16*])c21', '[16*]c1ccccc1F', ['9', '16']]] |
Cc1nc(Cn2cnnc2S(C)=O)oc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.1809754,
"LogP": 2.680620000000001,
"Molecular Weight": 336.804,
"QED": 0.7319482613382848
} | C14H13ClN4O2S | ['[14*]c1nc(C)c([14*])o1', '[8*]C[8*]', '[9*]n1cnnc1S(C)=O', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1cnnc1S(C)=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc(C)c([14*])o1', ['8', '14']], ['[14*]c1nc(C)c([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(O)CC(C#N)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.218563200000001,
"LogP": 3.2671800000000015,
"Molecular Weight": 251.32900000000004,
"QED": 0.9059585539591559
} | C17H17NO | ['[8*]C([8*])(C#N)CC(C)O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C([8*])(C#N)CC(C)O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])(C#N)CC(C)O', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1)C(C)C | {
"ESOL (logS)": -18.424178400000002,
"LogP": 4.098900000000004,
"Molecular Weight": 700.9470000000002,
"QED": 0.15208383652316956
} | C36H56N6O6S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@]1(C)CCCN1C', '[5*]N([5*])C', '[4*][C@H](C[C@H]([8*])O)C(C)C', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C[C@H](C)C(=O)O', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[C@H]([8*])O)C(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*][C@@H](C[8*])C[C@H](C)C(=O)O', '[... |
C#CCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1C | {
"ESOL (logS)": -6.8453598,
"LogP": 1.42952,
"Molecular Weight": 332.38100000000003,
"QED": 0.7833880554098629
} | C16H16N2O4S | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)CNS(=O)(=O)c1ccc2c(c1)CCN2 | {
"ESOL (logS)": -5.048007999999999,
"LogP": 1.5889,
"Molecular Weight": 254.35499999999996,
"QED": 0.857564500359739
} | C12H18N2O2S | ['[4*]CC(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCN2'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCN2', ['5', '12']]] |
CCCC(=O)NCC1CCCN(C(=O)c2cc(C)sc2C)C1 | {
"ESOL (logS)": -7.249406000000002,
"LogP": 3.133440000000002,
"Molecular Weight": 322.47400000000005,
"QED": 0.9052045127996972
} | C17H26N2O2S | ['[1*]C(=O)CCC', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cc(C)sc1C'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
c1ccc(-n2cc(CNCc3ccc(OC4CCCC4)nc3)cn2)cc1 | {
"ESOL (logS)": -9.227845000000002,
"LogP": 3.8785000000000025,
"Molecular Weight": 348.45,
"QED": 0.703944722669041
} | C21H24N4O | ['[16*]c1ccccc1', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', [... |
CC(C)(C)OC(=O)C1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1 | {
"ESOL (logS)": -8.747687800000001,
"LogP": 3.866480000000002,
"Molecular Weight": 423.5170000000001,
"QED": 0.6800601361974513
} | C23H29N5O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])([15*])CC1', '[8*]CC#N', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])([15*])CC1', ['6', '15']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC#... |
O=C(O)c1cc(Br)c(Br)s1 | {
"ESOL (logS)": -4.0267718,
"LogP": 2.9713000000000003,
"Molecular Weight": 285.94399999999996,
"QED": 0.8613235928475603
} | C5H2Br2O2S | ['[6*]C(=O)O', '[14*]c1cc(Br)c(Br)s1'] | [['[6*]C(=O)O', '[14*]c1cc(Br)c(Br)s1', ['6', '14']]] |
O=C(CCCNC(=O)c1c(Cl)ccc(Cl)c1Cl)NC1CC1 | {
"ESOL (logS)": -8.348101000000002,
"LogP": 3.4354000000000022,
"Molecular Weight": 349.6450000000001,
"QED": 0.610387193184082
} | C14H15Cl3N2O2 | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl', ['6', '16']]] |
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