smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
c1coc(C[NH2+]C2CCCC2)c1 | {
"ESOL (logS)": -3.768640799999999,
"LogP": 1.2855999999999996,
"Molecular Weight": 166.244,
"QED": 0.7200081143010423
} | C10H16NO+ | ['[14*]c1ccco1', '[4*]C[8*]', '[5*][NH2+][5*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)c1sccc1NC(=O)c1ncn(-c2ccccc2)n1 | {
"ESOL (logS)": -5.799439600000001,
"LogP": 2.3677,
"Molecular Weight": 328.35300000000007,
"QED": 0.7431205712644765
} | C15H12N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc2ncc(C(=O)OCC(=O)NC3CCCCC3)n2c1 | {
"ESOL (logS)": -5.7758172000000005,
"LogP": 2.2484200000000003,
"Molecular Weight": 315.3730000000001,
"QED": 0.8783761639790072
} | C17H21N3O3 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[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']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
COCCCOC1CN(C(=O)N[C@H](C)c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -8.5764858,
"LogP": 2.847900000000001,
"Molecular Weight": 326.82400000000007,
"QED": 0.7838530714986045
} | C16H23ClN2O3 | ['[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)cc1', ['... |
CCCCc1ccc(Cl)oc1=O | {
"ESOL (logS)": -4.7457096,
"LogP": 2.6358000000000015,
"Molecular Weight": 186.63799999999995,
"QED": 0.7266859899023785
} | C9H11ClO2 | ['[8*]CCCC', '[16*]c1ccc(Cl)oc1=O'] | [['[8*]CCCC', '[16*]c1ccc(Cl)oc1=O', ['8', '16']]] |
CS(=O)(=O)NCCCNC(=O)c1ccc(F)c(C(F)(F)F)c1 | {
"ESOL (logS)": -7.025914799999999,
"LogP": 1.5136,
"Molecular Weight": 342.314,
"QED": 0.607877577567785
} | C12H14F4N2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -10.7658242,
"LogP": 3.572300000000002,
"Molecular Weight": 431.49600000000015,
"QED": 0.30152436410303796
} | C24H25N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1cccnc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14'... |
COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](Nc5ccccn5)CC4)cc3n2)cc1Cl | {
"ESOL (logS)": -11.107898200000005,
"LogP": 5.902100000000005,
"Molecular Weight": 477.9960000000002,
"QED": 0.3448891901299239
} | C26H28ClN5O2 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1cn2ccc([16*])cc2n1', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cn2ccc([16*])cc2n1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C... |
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1Cl | {
"ESOL (logS)": -3.8816534000000007,
"LogP": 0.13280000000000075,
"Molecular Weight": 354.8370000000001,
"QED": 0.7996383982752808
} | C11H15ClN2O5S2 | ['[12*]S(=O)(=O)c1ccc(S(N)(=O)=O)c(Cl)c1', '[5*]N1CCC(O)CC1'] | [['[5*]N1CCC(O)CC1', '[12*]S(=O)(=O)c1ccc(S(N)(=O)=O)c(Cl)c1', ['5', '12']]] |
CCOc1ccccc1N1CC(c2nc(C(C)(C)OC)no2)CC1=O | {
"ESOL (logS)": -7.833762800000001,
"LogP": 2.870300000000001,
"Molecular Weight": 345.3990000000001,
"QED": 0.8010030569650418
} | C18H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[14*]c1noc([14*])n1', '[4*]C([8*])(C)C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]C([8*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16']], ['[14*]c1noc([14*])n1', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
CSc1ccc(C(O)CNC(=O)NCc2cccs2)cc1 | {
"ESOL (logS)": -7.708985,
"LogP": 3.0028000000000015,
"Molecular Weight": 322.455,
"QED": 0.7165574604203634
} | C15H18N2O2S2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16'... |
Cn1c(SCCc2nc3ccccc3c(=O)[nH]2)nnc1C1CC1 | {
"ESOL (logS)": -6.534154600000001,
"LogP": 2.2638,
"Molecular Weight": 327.4130000000001,
"QED": 0.7275144599700066
} | C16H17N5OS | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', '[15*]C1CC1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
CN(C)S(=O)(=O)c1cccc(COc2cccnc2[N+](=O)[O-])c1 | {
"ESOL (logS)": -7.1216463999999995,
"LogP": 1.8191000000000002,
"Molecular Weight": 337.3570000000001,
"QED": 0.5882483350221475
} | C14H15N3O5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccnc1[N+](=O)[O-]'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1[N+](=O)[O-]', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1 | {
"ESOL (logS)": -10.395344600000005,
"LogP": 5.769420000000005,
"Molecular Weight": 506.5500000000003,
"QED": 0.38951337052670876
} | C24H25F3N4O3S | ['[16*]c1cc([16*])cc(C)c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F', '[14*]c1cnc([14*])s1', '[8*]C([8*])(C)O', '[15*][C@H]1CC[C@H]([15*])CC1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(C)c1', ['5', '16']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C([8*])(C)O', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C([8*])(C)O', '[15*][C@H]1CC[C@H]... |
Cc1ccc(C(=O)N2CCC(CN3CC(C)OC(C)C3)CC2)s1 | {
"ESOL (logS)": -5.783595800000002,
"LogP": 3.017920000000002,
"Molecular Weight": 336.50100000000015,
"QED": 0.850494943436956
} | C18H28N2O2S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C(O)c1ccc2c(=O)n3nc(Cl)ccc3nc2c1 | {
"ESOL (logS)": -2.8974452,
"LogP": 1.5942999999999998,
"Molecular Weight": 275.651,
"QED": 0.6818814801353289
} | C12H6ClN3O3 | ['[6*]C(=O)O', '[16*]c1ccc2c(=O)n3nc(Cl)ccc3nc2c1'] | [['[6*]C(=O)O', '[16*]c1ccc2c(=O)n3nc(Cl)ccc3nc2c1', ['6', '16']]] |
CC(C)(C)OC(=O)N1CCCC(NC(=O)Nc2ccncc2)C1 | {
"ESOL (logS)": -4.5500746,
"LogP": 2.6026000000000007,
"Molecular Weight": 320.39300000000003,
"QED": 0.8771105110312084
} | C16H24N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '1... |
O=C1C(Nc2ccc(C(F)(F)F)cc2)=CC(=O)c2ncccc21 | {
"ESOL (logS)": -5.1526768,
"LogP": 3.4754000000000014,
"Molecular Weight": 318.25399999999996,
"QED": 0.9208459608994671
} | C16H9F3N2O2 | ['[5*]NC1=CC(=O)c2ncccc2C1=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[5*]NC1=CC(=O)c2ncccc2C1=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F | {
"ESOL (logS)": -8.637515200000003,
"LogP": 4.142020000000003,
"Molecular Weight": 454.5230000000002,
"QED": 0.6287505866887975
} | C24H23FN2O4S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N1CCc2ccccc2C1', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['6', '16']]] |
COc1cc(CN2CCOC(C)C2C)cc2c1OCO2 | {
"ESOL (logS)": -4.7427362,
"LogP": 2.0331,
"Molecular Weight": 279.33600000000007,
"QED": 0.8464539898834789
} | C15H21NO4 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCO2', '[4*]C[8*]', '[5*]N1CCOC(C)C1C'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCO2', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC(C)C1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c2c(c1)OCO2', ['8', '16']]] |
Cc1cc(C)c(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -9.307504200000004,
"LogP": 5.814620000000005,
"Molecular Weight": 522.6280000000003,
"QED": 0.3651585135902598
} | C31H31FN6O | ['[16*]c1cc([16*])c(C)cc1C', '[14*]c1cc2nc([14*])[nH]c2cn1', '[5*]N1CCCC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])(F)CC1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(F)CC1', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1cc2nc([14*])[nH]c2cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1C', ['6', '16']], ['[14*]c1cc2nc([14*])[nH]c2cn1', '[16*]c1cc([16*])c(C)cc1C', ['14', '16']], ['[5*]N1CCC([15*])(F)CC1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
CCCCCCCCCCCCCCCC[N+](C)(CCCC)CCCC | {
"ESOL (logS)": -23.030161800000002,
"LogP": 8.514500000000005,
"Molecular Weight": 368.7140000000002,
"QED": 0.1405824585687289
} | C25H54N+ | ['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])([5*])C', '[4*]CCCC', '[4*]CCCC'] | [['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCC', '[5*][N+]([5*])([5*])C', ['4', '5']]] |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1 | {
"ESOL (logS)": -36.150482199999985,
"LogP": -0.972800000000021,
"Molecular Weight": 1455.7010000000002,
"QED": 0.020932224345168414
} | C69H91FN14O16S2 | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@]([4*])(C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C(=O)[... | [['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1',... |
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O | {
"ESOL (logS)": -11.228830399999984,
"LogP": -6.84240000000002,
"Molecular Weight": 963.1519999999996,
"QED": 0.07321664753857152
} | C43H74N14O11 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([15*])CCNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CCN', '[8*]CCN', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)[C@@H](C)O', '[8*][C@@H](C)O', '[8*]CCN', '[8*]CCN'] | [['[1*]C(=O)[C@@H](N)[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([15*])CCNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['5', '15']], ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([15*])CCNC(=O)[C@H]([13*])NC(=O)[C@H]([13*... |
CCOC(=O)N(C)CCOc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.708318400000001,
"LogP": 2.807100000000001,
"Molecular Weight": 257.717,
"QED": 0.8142287586737919
} | C12H16ClNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']]] |
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@H]([C@H]4[C@@H](C[C@H]2C)C4(C)C)[C@H]2O[C@@]2(CO)[C@@H](O)[C@]13O | {
"ESOL (logS)": -5.1409530000000006,
"LogP": 1.5434999999999999,
"Molecular Weight": 446.5400000000002,
"QED": 0.2605928369719391
} | C25H34O7 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*][C@H]1C(C)=C[C@@]23C(=O)[C@H]([C@H]4[C@@H](C[C@H]2C)C4(C)C)[C@H]2O[C@@]2([15*])[C@@H](O)[C@]13O', '[8*]CO'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C(C)=C[C@@]23C(=O)[C@H]([C@H]4[C@@H](C[C@H]2C)C4(C)C)[C@H]2O[C@@]2([15*])[C@@H](O)[C@]13O', ['3', '15']], ['[7*]=CC', '[1*]C(=O)C(=[7*])C', ['7', '7']], ['[8*]CO', '[15*][C@H]1C(C)=C[C@@]23C(=O)[C@H]([C@H]4[C@@H](C[C@H]2C)C4(C)C)[C@H]2O[C@@]2([... |
Cc1cnn(CC2CN(Cc3ncc(-c4ccccc4)o3)CCO2)c1 | {
"ESOL (logS)": -6.9730858000000016,
"LogP": 2.7475200000000006,
"Molecular Weight": 338.4110000000002,
"QED": 0.7158824879847946
} | C19H22N4O2 | ['[9*]n1cc(C)cn1', '[8*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCC(C)NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O | {
"ESOL (logS)": -6.868872400000001,
"LogP": 2.4575000000000005,
"Molecular Weight": 340.427,
"QED": 0.9090291866144998
} | C19H24N4O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCCn2nc([14*])cc2C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCCn2nc([14*])cc2C1=O', ['6', '14']], ['[8*]C[8*]', '[10*]N1CCCn2nc([14*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc1 | {
"ESOL (logS)": -5.709647,
"LogP": 3.950980000000002,
"Molecular Weight": 370.408,
"QED": 0.8637930498973756
} | C23H18N2O3 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[15*]C1C(C#N)=C(N)OC2=C1C(=O)c1ccccc1C2=O'] | [['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1C(C#N)=C(N)OC2=C1C(=O)c1ccccc1C2=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
N=C(N)N/N=C1/C(=O)Nc2ccc(Br)cc21 | {
"ESOL (logS)": -2.2376993,
"LogP": 0.5883700000000001,
"Molecular Weight": 282.10100000000006,
"QED": 0.34404604754991247
} | C9H8BrN5O | ['N=C(N)N/N=C1/C(=O)Nc2ccc(Br)cc21'] | [] |
CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -8.389443200000002,
"LogP": 4.165000000000003,
"Molecular Weight": 390.88600000000014,
"QED": 0.8326782264940823
} | C21H24ClFN2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*... |
CC(C)(CN1CCCCC1)C(=O)/C=C/c1c(Cl)cccc1Cl | {
"ESOL (logS)": -8.723136800000002,
"LogP": 5.087800000000005,
"Molecular Weight": 340.294,
"QED": 0.6962048510215882
} | C18H23Cl2NO | ['[4*]CC(C)(C)C(=O)C=[7*]', '[5*]N1CCCCC1', '[7*]=Cc1c(Cl)cccc1Cl'] | [['[4*]CC(C)(C)C(=O)C=[7*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC(C)(C)C(=O)C=[7*]', '[7*]=Cc1c(Cl)cccc1Cl', ['7', '7']]] |
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)N2CCC(O)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 | {
"ESOL (logS)": -6.0593812000000025,
"LogP": 2.478400000000001,
"Molecular Weight": 520.9660000000003,
"QED": 0.31336618642289205
} | C25H29ClN2O8 | ['[3*]O/N=C1\\C=C\\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1', '[1*]C(=O)C[4*]', '[5*]N1CCC(O)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]O/N=C1\\C=C\\C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1', '[1*]C(=O)C[4*]', ['3', '4']]] |
O=C(NCc1nncn1C1CC1)Nc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.774386400000001,
"LogP": 2.423400000000001,
"Molecular Weight": 297.36200000000014,
"QED": 0.9100785422721999
} | C16H19N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
COc1ccc(CCC(=O)NCc2ccc(F)cc2)cc1OC | {
"ESOL (logS)": -8.671529000000001,
"LogP": 3.0919000000000016,
"Molecular Weight": 317.36000000000007,
"QED": 0.8534672767909941
} | C18H20FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[1*]C(=O)CC[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCN(Cc1ccccc1)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C | {
"ESOL (logS)": -10.283612600000005,
"LogP": 5.710980000000006,
"Molecular Weight": 430.5960000000003,
"QED": 0.5028301332195425
} | C27H34N4O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCCn2c1nc(C)c2[14*]', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCn2c1nc(C)c2[14*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCn2c1nc(C)c2[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2onc3ccc(Br)cc23)cc1 | {
"ESOL (logS)": -5.695203600000001,
"LogP": 4.265900000000002,
"Molecular Weight": 304.14300000000003,
"QED": 0.7091119201350604
} | C14H10BrNO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1onc2ccc(Br)cc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1onc2ccc(Br)cc12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(NC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1F | {
"ESOL (logS)": -6.743932200000002,
"LogP": 4.057120000000003,
"Molecular Weight": 396.44300000000015,
"QED": 0.7251664246696855
} | C21H17FN2O3S | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2S(=O)(=O)c2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2S(=O)(=O)c2ccccc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']]] |
N=C(N)NCCC[C@H](NC(=O)CCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -32.9985414,
"LogP": 4.839940000000012,
"Molecular Weight": 1194.4159999999995,
"QED": 0.011328441844842326
} | C64H75N17O7 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[4*]C[8*]', '[14*]c1ccccn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[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*])CCC[4*]', '[5*]N[5*... |
CO[P@@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1 | {
"ESOL (logS)": -2.7561823999999993,
"LogP": 1.6931999999999998,
"Molecular Weight": 232.17199999999994,
"QED": 0.5081989931487367
} | C9H13O5P | ['CO[P@@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1'] | [] |
COC(C)C(=O)Nc1cccc(NCc2ccc(S(C)=O)cc2)c1 | {
"ESOL (logS)": -8.667987400000001,
"LogP": 3.009500000000002,
"Molecular Weight": 346.45200000000006,
"QED": 0.8086425536748109
} | C18H22N2O3S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1', ['8', '16']]] |
CCCC(=O)c1ccc(OC2CCOC2)c(OC)c1 | {
"ESOL (logS)": -7.447581199999999,
"LogP": 2.845700000000001,
"Molecular Weight": 264.3209999999999,
"QED": 0.7410731237569922
} | C15H20O4 | ['[6*]C(=O)CCC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[15*]C1CCOC1', '[3*]OC'] | [['[3*]O[3*]', '[15*]C1CCOC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)CCC', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
COc1csc(C(=O)OC2CCCC2OC)c1 | {
"ESOL (logS)": -5.6222326,
"LogP": 2.4810000000000008,
"Molecular Weight": 256.3229999999999,
"QED": 0.7763089951854757
} | C12H16O4S | ['[3*]OC', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCC1[15*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCC1[15*]', ['3', '15']], ['[3*]OC', '[15*]C1CCCC1[15*]', ['3', '15']], ['[3*]OC', '[14*]c1cc([16*])cs1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']]] |
COc1ccccc1C(=O)Nc1cccc(S(C)=O)c1 | {
"ESOL (logS)": -6.021494200000001,
"LogP": 2.6849000000000007,
"Molecular Weight": 289.35600000000005,
"QED": 0.9411807503732319
} | C15H15NO3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(=C/c1ccccc1)/C=C1\SC(Nc2cccc(Cl)c2)=NC1=O | {
"ESOL (logS)": -7.378425400000002,
"LogP": 5.368700000000003,
"Molecular Weight": 354.8620000000001,
"QED": 0.7532947479992544
} | C19H15ClN2OS | ['[7*]=CC(=[7*])C', '[7*]=Cc1ccccc1', '[5*]NC1=NC(=O)C(=[7*])S1', '[16*]c1cccc(Cl)c1'] | [['[5*]NC1=NC(=O)C(=[7*])S1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[7*]=CC(=[7*])C', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC(=[7*])C', '[5*]NC1=NC(=O)C(=[7*])S1', ['7', '7']]] |
CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3cccnc3)cc2)n1Cc1ccccc1 | {
"ESOL (logS)": -12.317773600000004,
"LogP": 5.464500000000005,
"Molecular Weight": 457.6030000000001,
"QED": 0.33774781832824496
} | C26H27N5OS | ['[8*]CC(C)C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c... |
CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc(C(C)=O)c1 | {
"ESOL (logS)": -9.347041400000002,
"LogP": 2.3553000000000006,
"Molecular Weight": 392.45200000000017,
"QED": 0.6992880923009358
} | C19H21FN2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]... |
COCc1nc(COc2cccc(C)c2C)sc1CO | {
"ESOL (logS)": -7.578918800000002,
"LogP": 2.9776400000000023,
"Molecular Weight": 293.3880000000001,
"QED": 0.8893375826893682
} | C15H19NO3S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(C)c1C', '[8*]CO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]CO', '[14*]c1nc([14*])c([14*])s1', ['8', '14']]] |
CN(Cc1cccc(Cl)c1)C(=O)c1cncn1-c1ccc(F)cc1 | {
"ESOL (logS)": -7.213801800000001,
"LogP": 3.937000000000002,
"Molecular Weight": 343.78900000000004,
"QED": 0.7193830428558886
} | C18H15ClFN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[1*]C([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COCc1c(CO)nnn1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.9592938,
"LogP": 1.5594000000000001,
"Molecular Weight": 253.68900000000002,
"QED": 0.8983956370931057
} | C11H12ClN3O2 | ['[3*]OC', '[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cc3sccc3n12 | {
"ESOL (logS)": -6.679708800000003,
"LogP": 3.386720000000002,
"Molecular Weight": 475.4960000000002,
"QED": 0.4559023851080956
} | C22H20F3N5O2S | ['[9*]n1nc(C)n2c(cc3sccc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3sccc32)c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC(CC)C(=O)NCCNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.5924628,
"LogP": 2.7313,
"Molecular Weight": 341.249,
"QED": 0.7495022553416414
} | C15H21BrN2O2 | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C(CC)CC', '[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', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC(C)NNC(=O)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.5677264,
"LogP": 1.2375999999999998,
"Molecular Weight": 223.232,
"QED": 0.5936968696326369
} | C10H13N3O3 | ['[6*]C(=O)NNC(C)C', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[6*]C(=O)NNC(C)C', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
COc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O | {
"ESOL (logS)": -5.018146400000001,
"LogP": 2.3253199999999996,
"Molecular Weight": 315.3540000000001,
"QED": 0.8048805700894954
} | C15H13N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2scc(C)n2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2scc(C)n2c1=O', ['6', '16']]] |
Cn1c(CN)nc2cc(Cl)ccc21 | {
"ESOL (logS)": -2.5908505999999996,
"LogP": 1.6853999999999998,
"Molecular Weight": 195.653,
"QED": 0.7527670058519497
} | C9H10ClN3 | ['[14*]c1nc2cc(Cl)ccc2n1C', '[8*]CN'] | [['[8*]CN', '[14*]c1nc2cc(Cl)ccc2n1C', ['8', '14']]] |
CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 | {
"ESOL (logS)": -4.0028538000000005,
"LogP": 0.5306999999999997,
"Molecular Weight": 225.24400000000003,
"QED": 0.5131583578304761
} | C11H15NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)c(O)c1'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
CC(C)OC(=O)C1CC(=O)N(c2ccccc2Br)C1 | {
"ESOL (logS)": -5.619146000000001,
"LogP": 2.7536000000000014,
"Molecular Weight": 326.19000000000005,
"QED": 0.8026395733588672
} | C14H16BrNO3 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1Br', ['10', '16']]] |
CC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)C(=O)O | {
"ESOL (logS)": -5.209659800000001,
"LogP": 1.3529000000000002,
"Molecular Weight": 336.34400000000005,
"QED": 0.4377555720542747
} | C16H20N2O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N(C)C', 'O=C(O)C(=O)O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CCC(N)=O)S[C@H]12 | {
"ESOL (logS)": -5.839340600000001,
"LogP": -0.9980999999999984,
"Molecular Weight": 329.378,
"QED": 0.5118072495585274
} | C13H19N3O5S | ['[8*][C@@H](C)O', '[4*]CC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2S1', '[5*]N([5*])C', '[4*]CCC(N)=O'] | [['[4*]CC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2S1', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC(N)=O', '[5*]N([5*])C', ['4', '5']], ['[8*][C@@H](C)O', '[4*]CC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2S1', ['8', '15']]] |
Cc1ccc(CNC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n1C | {
"ESOL (logS)": -7.013669600000002,
"LogP": 2.677220000000001,
"Molecular Weight": 341.4550000000001,
"QED": 0.878148190485783
} | C20H27N3O2 | ['[14*]c1ccc(C)n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)n1C', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ... |
CCn1nc(C)cc1C(=O)Nc1nc2c(s1)COc1ccccc1-2 | {
"ESOL (logS)": -5.900690200000002,
"LogP": 3.4796200000000024,
"Molecular Weight": 340.4080000000001,
"QED": 0.7923960422633851
} | C17H16N4O2S | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)COc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)COc1ccccc1-2', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
Cc1noc(C)c1COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 | {
"ESOL (logS)": -10.120700800000002,
"LogP": 5.668240000000004,
"Molecular Weight": 419.3080000000001,
"QED": 0.5594237770789954
} | C21H20Cl2N2O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*][C@@H]([8*])C', '[16*]c1c... |
COCCNC(=O)[C@@H]1CN(c2cc(OC)ncn2)C[C@H]2OCC[C@H]21 | {
"ESOL (logS)": -5.893763400000001,
"LogP": 0.08910000000000107,
"Molecular Weight": 336.3920000000001,
"QED": 0.7368719041349286
} | C16H24N4O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@@H]2CCO[C@@H]2C1', '[14*]c1cc([14*])ncn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@@H]([15*])[C@@H]2CCO[C@@H]2C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@@H]2CCO[C@@H]2C1', ['6'... |
Cl.Cl.Fc1cc(OCCCCCOc2ccc(C3=NCCN3)c(F)c2)ccc1C1=NCCN1 | {
"ESOL (logS)": -12.426454000000003,
"LogP": 4.136100000000003,
"Molecular Weight": 501.4050000000002,
"QED": 0.4808222249343071
} | C23H28Cl2F2N4O2 | ['Cl', 'Cl', '[16*]c1ccc(C2=NCCN2)c(F)c1', '[3*]O[3*]', '[4*]CCCCC[4*]', '[3*]O[3*]', '[16*]c1ccc(C2=NCCN2)c(F)c1'] | [['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C2=NCCN2)c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C2=NCCN2)c(F)c1', ['3', '16']]] |
O=C(NCC#CCOc1cccnc1)c1cccnc1 | {
"ESOL (logS)": -4.9391296,
"LogP": 1.2888000000000002,
"Molecular Weight": 267.288,
"QED": 0.847756140875746
} | C15H13N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1cccnc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)Cc1ccsc1 | {
"ESOL (logS)": -7.509672000000002,
"LogP": 3.4784000000000015,
"Molecular Weight": 329.40000000000003,
"QED": 0.7789404116240235
} | C17H16FN3OS | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH]ncc1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cn1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1=O | {
"ESOL (logS)": -6.764277800000001,
"LogP": 2.3012000000000006,
"Molecular Weight": 339.4390000000002,
"QED": 0.9093549321055271
} | C20H25N3O2 | ['[16*]c1ccn(C)c(=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O | {
"ESOL (logS)": -8.031458800000003,
"LogP": 3.7270000000000025,
"Molecular Weight": 441.52400000000017,
"QED": 0.672641931641978
} | C25H31NO6 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1[15*]', '[16*]c1ccc(O)c([16*])c1', ['15', '16']]] |
COc1cc(CC2c3cc4c(cc3CCN2CCCl)OS(=O)O4)cc(OC)c1OC.Cl | {
"ESOL (logS)": -10.033335000000003,
"LogP": 3.864800000000003,
"Molecular Weight": 490.40500000000014,
"QED": 0.5464100524034251
} | C21H25Cl2NO6S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N1CCc2cc3c(cc2C1C[8*])OS(=O)O3', '[4*]CCCl', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CCCl', '[5*]N1CCc2cc3c(cc2C1C[8*])OS(=O)O3', ['4', '5']], ['[5*]N1CCc2cc3c(cc2C1C[8*])OS(=O)O3', '[16*]c1cc([16*])c([16*])c(... |
CCCc1cc(-c2cc(Br)ccc2O)no1 | {
"ESOL (logS)": -5.915435400000002,
"LogP": 3.762200000000002,
"Molecular Weight": 282.137,
"QED": 0.931811206836186
} | C12H12BrNO2 | ['[8*]CCC', '[14*]c1cc([14*])on1', '[16*]c1cc(Br)ccc1O'] | [['[8*]CCC', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cc(Br)ccc1O', ['14', '16']]] |
CCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)C)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -7.867446600000002,
"LogP": 3.461500000000002,
"Molecular Weight": 399.46800000000013,
"QED": 0.5681194674546115
} | C21H21NO5S | ['[4*]CC', '[3*]OC1=C(C([6*])=O)N([5*])S(=O)(=O)c2ccccc21', '[16*]c1ccccc1', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[3*]OC1=C(C([6*])=O)N([5*])S(=O)(=O)c2ccccc21', ['1', '3']], ['[4*]CC', '[3*]OC1=C(C([6*])=O)N([5*])S(=O)(=O)c2ccccc21', ['4', '5']], ['[3*]OC1=C(C([6*])=O)N([5*])S(=O)(=O)c2ccccc21', '[16*]c1ccccc1', ['6', '16']]] |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -9.286826400000002,
"LogP": 5.608800000000003,
"Molecular Weight": 420.8520000000002,
"QED": 0.4152396312661013
} | C23H17ClN2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)OCO2', ['7', '7']]] |
CCC[C@H](Nc1ccc(-n2cc(-c3ccccc3)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 | {
"ESOL (logS)": -14.033193800000005,
"LogP": 5.697100000000005,
"Molecular Weight": 482.58400000000023,
"QED": 0.2549375938451776
} | C29H30N4O3 | ['[4*][C@H]([8*])CCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*][C@H]([8*])CCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([16... |
N#Cc1cc(C23CO[C@@H](CF)C[C@H]2CSC(N)=N3)c(F)cc1F | {
"ESOL (logS)": -4.595184,
"LogP": 2.46788,
"Molecular Weight": 341.35799999999995,
"QED": 0.89694993377135
} | C15H14F3N3OS | ['[16*]c1cc(C#N)c(F)cc1F', '[13*][C@H]1C[C@H]2CSC(N)=NC2([15*])CO1', '[8*]CF'] | [['[8*]CF', '[13*][C@H]1C[C@H]2CSC(N)=NC2([15*])CO1', ['8', '13']], ['[13*][C@H]1C[C@H]2CSC(N)=NC2([15*])CO1', '[16*]c1cc(C#N)c(F)cc1F', ['13', '16']]] |
O=Cc1ccc(-c2ccc(-c3cc(=O)cc(N4CCOCC4)s3)cc2)c2ccccc12 | {
"ESOL (logS)": -8.424753000000003,
"LogP": 5.244600000000005,
"Molecular Weight": 427.52500000000015,
"QED": 0.41777475435741285
} | C26H21NO3S | ['[16*]c1ccc(C=O)c2ccccc12', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)cc([14*])s1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1cc(=O)cc([14*])s1', ['5', '14']], ['[14*]c1cc(=O)cc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc(C=O)c2ccccc12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
C=CCSc1nc(-c2ccc(OCC)cc2)n[nH]1 | {
"ESOL (logS)": -7.5539250000000004,
"LogP": 3.148500000000001,
"Molecular Weight": 261.34999999999997,
"QED": 0.6408033646899395
} | C13H15N3OS | ['[4*]CC=C', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC=C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)(COC(=O)[C@@H](N)c1ccccc1)COC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -15.081980200000006,
"LogP": 7.136500000000007,
"Molecular Weight": 603.5460000000003,
"QED": 0.1950873510280673
} | C34H32Cl2N2O4 | ['[4*]CC(C)(C)C[4*]', '[3*]O[3*]', '[1*]C(=O)[C@H]([8*])N', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1[10*]', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)[C@H]([8*])N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1[10*]', ['3', '4']], ['[8*]C[8*]', '[4*]C1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1[10*]', ['8', '10']], ['[1*]C(=O)[C@H]([8*])N', '[... |
COc1ccc(Br)c(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1 | {
"ESOL (logS)": -11.716535200000003,
"LogP": 5.326700000000005,
"Molecular Weight": 483.3410000000002,
"QED": 0.33934424622270987
} | C23H20BrFN4O2 | ['[3*]OC', '[14*]c1ccc(Br)c([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c([14*])n1', '[8*]CCF', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc(Br)c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCF', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc(Br)c([14*])n1', ['8', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16... |
Cc1cc(C)nc(N2C3CC(C#N)C2C(=O)c2ccccc23)n1 | {
"ESOL (logS)": -3.8691862000000006,
"LogP": 2.7495200000000013,
"Molecular Weight": 304.353,
"QED": 0.809911107961284
} | C18H16N4O | ['[14*]c1nc(C)cc(C)n1', '[5*]N1C2CC(C#N)C1C(=O)c1ccccc12'] | [['[5*]N1C2CC(C#N)C1C(=O)c1ccccc12', '[14*]c1nc(C)cc(C)n1', ['5', '14']]] |
COc1ccc(N2C(=O)[C@@H](OC)[C@H]2c2ccccc2[N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.950577800000001,
"LogP": 2.7063000000000006,
"Molecular Weight": 328.32400000000007,
"QED": 0.4786827128504614
} | C17H16N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', '[3*]OC', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[3*]OC', '[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)[C@@H]([15*])[C@H]1[13*]', '[16*]c1ccccc1[N+](=O)[O-]', ['13', '16']]] |
CC(c1c(F)cccc1F)N1CCN(Cc2nccn2C)CC1 | {
"ESOL (logS)": -6.145972400000001,
"LogP": 2.5771000000000006,
"Molecular Weight": 320.38700000000006,
"QED": 0.8652874032226326
} | C17H22F2N4 | ['[4*]C([8*])C', '[16*]c1c(F)cccc1F', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nccn1C'] | [['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])C', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1 | {
"ESOL (logS)": -14.808685000000006,
"LogP": 5.330820000000006,
"Molecular Weight": 644.8820000000002,
"QED": 0.2946645591484865
} | C37H48N4O4S | ['[14*]c1cc2ccc(C)cc2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O'... |
CC1(C)C2CCC1(C)C(NC(=O)NCCc1nnc3n1CCC3)C2 | {
"ESOL (logS)": -5.895980800000001,
"LogP": 2.2808,
"Molecular Weight": 331.46400000000017,
"QED": 0.8889477943954366
} | C18H29N5O | ['[15*]C1CC2CCC1(C)C2(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC2CCC1(C)C2(C)C', ['5', '15']], ['[4*]CC[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNc5ccc6c(c5)OCCOCCOc5ccccc5OCCOCCO6)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | {
"ESOL (logS)": -13.358206600000006,
"LogP": 7.628420000000011,
"Molecular Weight": 1085.2099999999998,
"QED": 0.05750189356104496
} | C58H72N2O18 | ['[3*]OC', '[15*][C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c([16*])c(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H]([15*])[C@H]1C)C4=O', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*][C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c([16*])c(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H]([15*])[C@H]1C)C4=O', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c([16*])c(O)c3c4c... |
CCOC(C)c1noc(CSc2nc(C)nc3ccccc23)n1 | {
"ESOL (logS)": -8.204503200000001,
"LogP": 3.711020000000002,
"Molecular Weight": 330.413,
"QED": 0.503562014705949
} | C16H18N4O2S | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc(C)nc2ccccc12'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)nc2ccccc12', ['11', '14']]] |
O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)sc1NC(=O)N(Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -12.683138000000005,
"LogP": 7.654400000000005,
"Molecular Weight": 511.43000000000023,
"QED": 0.2677611598144435
} | C26H20Cl2N2O3S | ['[6*]C(=O)O', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[4*]C[8*]', '[... |
Cc1cc(O)nc2c1c(C)nn2C1CCCCC1 | {
"ESOL (logS)": -3.824153400000001,
"LogP": 3.2589400000000017,
"Molecular Weight": 245.32599999999994,
"QED": 0.8385787145540519
} | C14H19N3O | ['[9*]n1nc(C)c2c(C)cc(O)nc21', '[15*]C1CCCCC1'] | [['[9*]n1nc(C)c2c(C)cc(O)nc21', '[15*]C1CCCCC1', ['9', '15']]] |
CCOC(=O)[C@]1(C(=O)Nc2ccccc2Cl)C[C@H]1c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -10.534124600000004,
"LogP": 4.041300000000003,
"Molecular Weight": 433.88800000000026,
"QED": 0.4993544672774341
} | C22H24ClNO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@@H]1CC1([15*])[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[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']], ['[5*... |
CCN(CC1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -9.845259400000002,
"LogP": 2.4128999999999996,
"Molecular Weight": 477.60200000000026,
"QED": 0.599151518846192
} | C24H32FN3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CC3CC1CC([15*])(C3)C2', '[6*]C(N)=O', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N[5*]', '[15*]C1C2CC3CC1CC([15*])(C3)C2', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[6*]C(N)... |
O=C(NCc1ccccc1F)c1ccc(-n2cnc3cccnc32)cc1 | {
"ESOL (logS)": -6.815911000000001,
"LogP": 3.489600000000002,
"Molecular Weight": 346.365,
"QED": 0.6152812089968441
} | C20H15FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2cccnc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1cnc2cccnc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOc1ccnc(N2CCN(C(=O)c3ccc(OC)nc3)CC2)n1 | {
"ESOL (logS)": -5.989018400000001,
"LogP": 1.2412999999999998,
"Molecular Weight": 343.3870000000001,
"QED": 0.8077935186403314
} | C17H21N5O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CCN(C(=O)COC(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -8.450470200000002,
"LogP": 0.6712999999999995,
"Molecular Weight": 493.4760000000002,
"QED": 0.3384380556492158
} | C24H23N5O7 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[8*]C[8... |
Oc1nc2c(c3nc(-c4ccccn4)nn13)CN(Cc1ccccc1)CC2 | {
"ESOL (logS)": -5.2977370000000015,
"LogP": 2.4502000000000006,
"Molecular Weight": 358.40500000000014,
"QED": 0.6059703421351093
} | C20H18N6O | ['[5*]N1CCc2nc(O)n3nc([14*])nc3c2C1', '[14*]c1ccccn1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCc2nc(O)n3nc([14*])nc3c2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCc2nc(O)n3nc([14*])nc3c2C1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1 | {
"ESOL (logS)": -8.477171200000004,
"LogP": 5.291020000000005,
"Molecular Weight": 452.5530000000002,
"QED": 0.5842868620171774
} | C25H30F2N6 | ['[9*]n1cnc(C)c1', '[15*]C12CCC([15*])(CC1)CC2', '[5*]N[5*]', '[14*]c1nc2n(n1)CCCC[C@H]2c1ccc(F)c(F)c1'] | [['[5*]N[5*]', '[14*]c1nc2n(n1)CCCC[C@H]2c1ccc(F)c(F)c1', ['5', '14']], ['[5*]N[5*]', '[15*]C12CCC([15*])(CC1)CC2', ['5', '15']], ['[9*]n1cnc(C)c1', '[15*]C12CCC([15*])(CC1)CC2', ['9', '15']]] |
Cn1c(Sc2ccc(Cl)cc2)c(C=O)c2ccccc21 | {
"ESOL (logS)": -6.754249600000001,
"LogP": 4.795400000000003,
"Molecular Weight": 301.798,
"QED": 0.648531587946545
} | C16H12ClNOS | ['[14*]c1c(C=O)c2ccccc2n1C', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[11*]S[11*]', '[14*]c1c(C=O)c2ccccc2n1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1 | {
"ESOL (logS)": -6.398652800000002,
"LogP": 4.079920000000002,
"Molecular Weight": 338.43600000000004,
"QED": 0.6753188675979567
} | C18H18N4OS | ['[11*]SC', '[1*]C(=O)n1nc([14*])nc1[14*]', '[16*]c1ccc(C)cc1', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)n1nc([14*])nc1[14*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[11*]SC', '[1*]C(=O)n1nc([14*])nc1[14*]', ['11', '14']], ['[1*]C(=O)n1nc([14*])nc1[14*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)NC2CCCCC2)n1 | {
"ESOL (logS)": -5.277461200000001,
"LogP": 2.6050200000000006,
"Molecular Weight": 339.40300000000025,
"QED": 0.8932139052710846
} | C17H21N7O | ['[14*]c1nc(C)cc(C)n1', '[9*]n1ncc(C#N)c1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc(C#N)c1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[9*]n1ncc(C#N)c1[14*]', '[14*]c1nc(C)cc(C)n1', ['9', '14']]] |
CC(C)COC(=O)NCCCOC(=O)Nc1ccccc1 | {
"ESOL (logS)": -8.343638200000001,
"LogP": 3.0074000000000014,
"Molecular Weight": 294.35099999999994,
"QED": 0.7578482940899379
} | C15H22N2O4 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16... |
C=CCN(CC=C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | {
"ESOL (logS)": -9.600659,
"LogP": 2.6826000000000008,
"Molecular Weight": 389.4550000000001,
"QED": 0.5574760202278372
} | C23H23N3O3 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[1... |
COCCCCCNC(=O)c1cc(C)nc2c1c(C)nn2C | {
"ESOL (logS)": -7.854176000000001,
"LogP": 2.13164,
"Molecular Weight": 304.39400000000006,
"QED": 0.7956634634217155
} | C16H24N4O2 | ['[3*]OC', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)nc2c1c(C)nn2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCCCC[4*]', ['3', '4']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1c(C)nn2C', ['6', '16']]] |
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