smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)(C)c1nc(CN2CCN(c3ncccc3C#N)CC2)cs1 | {
"ESOL (logS)": -5.689773200000001,
"LogP": 3.029480000000002,
"Molecular Weight": 341.4840000000001,
"QED": 0.8587601213088236
} | C18H23N5S | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1 | {
"ESOL (logS)": -8.763445800000001,
"LogP": 3.092900000000002,
"Molecular Weight": 353.3740000000001,
"QED": 0.46986046478912374
} | C20H19NO5 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C(=O)C=[7*]', '[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', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[... |
Cc1noc(C)c1C(=O)N1CCN(C)c2ccc(F)cc21 | {
"ESOL (logS)": -3.701820200000001,
"LogP": 2.527140000000001,
"Molecular Weight": 289.31,
"QED": 0.8091882532532142
} | C15H16FN3O2 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N1CCN(C)c2ccc(F)cc21'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)c2ccc(F)cc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']]] |
FC(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nn[nH]n2)cc1 | {
"ESOL (logS)": -8.0110836,
"LogP": 3.0353000000000003,
"Molecular Weight": 357.23300000000006,
"QED": 0.7802976391786021
} | C12H10F7N5 | ['[4*]CC(F)(F)C(F)(F)C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nn[nH]n1'] | [['[4*]CC(F)(F)C(F)(F)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[14*]c1nn[nH]n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CNC(=O)c1ccccc1NC(=O)CCOc1ccccc1Cl | {
"ESOL (logS)": -7.9708154,
"LogP": 3.1072000000000015,
"Molecular Weight": 332.7869999999999,
"QED": 0.853755972295798
} | C17H17ClN2O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1 | {
"ESOL (logS)": -11.612003400000003,
"LogP": 4.526400000000004,
"Molecular Weight": 428.44700000000006,
"QED": 0.4623146943338082
} | C22H27F3O5 | ['[1*]C(=O)C(CCC)CCC', '[3*]O[3*]', '[4*]C[8*]', '[7*]=C1CC([13*])([13*])OC1=O', '[8*]CO', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C(CCC)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[7*]=C1CC([13*])([13*])OC1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[7*]=C1CC([13*])([13*])OC1=O', ['8', '13']], ['[8*]CO', '[7*]=C1CC([13*])([13*])OC1=O', ['8', '13']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ... |
CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1 | {
"ESOL (logS)": -6.240791,
"LogP": 2.661500000000001,
"Molecular Weight": 380.33,
"QED": 0.7205783427713284
} | C16H15F3N6O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cn2cc([16*])ccc2n1', '[14*]c1cnc(N)c([14*])n1', '[3*]O[3*]', '[4*]C(C)C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc(N)c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cn2cc([16*])ccc2n1', ['5', '14']], ['[14*]c1cnc(N)c([14*])n1', '[14*]c1cn2cc([16*])ccc2n1', ['14', '16']]] |
CN(C)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12 | {
"ESOL (logS)": -8.0846336,
"LogP": 1.6664799999999989,
"Molecular Weight": 399.47600000000017,
"QED": 0.6293374698789641
} | C19H21N5O3S | ['[5*]N(C)C', '[1*]C(=O)C([4*])CC[8*]', '[9*]n1cccc1C#N', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2[nH]ccc12'] | [['[1*]C(=O)C([4*])CC[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2[nH]ccc12', ['5', '12']], ['[1*]C(=O)C([4*])CC[8*]', '[9*]n1cccc1C#N', ['8', '9']]] |
CCCC(C)(CO)NC(=O)Nc1cccc(C(C)=O)c1 | {
"ESOL (logS)": -7.223716400000001,
"LogP": 2.5618000000000007,
"Molecular Weight": 278.35200000000003,
"QED": 0.6996996979196585
} | C15H22N2O3 | ['[4*]C(C)(CO)CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CO)CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1 | {
"ESOL (logS)": -6.6059138000000015,
"LogP": 3.425320000000002,
"Molecular Weight": 308.38100000000003,
"QED": 0.8022554665993606
} | C19H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)cc(C)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)cc(C)n2C', ['8', '16']]] |
Cc1ccc(-c2nc(Cn3ncc(N(C)C)cc3=O)no2)cc1 | {
"ESOL (logS)": -5.349431599999999,
"LogP": 1.7160199999999999,
"Molecular Weight": 311.345,
"QED": 0.7298777633007819
} | C16H17N5O2 | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1ncc([16*])cc1=O', '[5*]N(C)C'] | [['[5*]N(C)C', '[9*]n1ncc([16*])cc1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])cc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCOc1nc(CC)nc(NC2CCCC2)c1N | {
"ESOL (logS)": -6.1260172,
"LogP": 2.3744,
"Molecular Weight": 250.34599999999998,
"QED": 0.8389834809938246
} | C13H22N4O | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', '[8*]CC', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c(N)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CC', '[14*]c1nc([14*])c(N)c([14*])n1', ['8', '14']]] |
CC(C)OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.282233800000001,
"LogP": 3.2257000000000016,
"Molecular Weight": 318.394,
"QED": 0.7941975432176719
} | C17H18O4S | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CS(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CS(=O)(=O)c1ccccc1', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1c(C)sc2ncn3nc(Cn4nc(C)cc4C)nc3c12 | {
"ESOL (logS)": -5.5568796,
"LogP": 3.071460000000001,
"Molecular Weight": 326.4290000000001,
"QED": 0.5803442276160231
} | C16H18N6S | ['[8*]CC', '[14*]c1nc2c3c([16*])c(C)sc3ncn2n1', '[8*]C[8*]', '[9*]n1nc(C)cc1C'] | [['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2c3c([16*])c(C)sc3ncn2n1', ['8', '14']], ['[8*]CC', '[14*]c1nc2c3c([16*])c(C)sc3ncn2n1', ['8', '16']]] |
CC(=O)N1CCC(NC(=O)C2(c3cccc(C)c3)CCCC2)CC1 | {
"ESOL (logS)": -5.746796800000002,
"LogP": 2.9339200000000014,
"Molecular Weight": 328.45600000000024,
"QED": 0.9272871997472638
} | C20H28N2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1cccc(C)c1', ['15', '16']]] |
O=C(Nc1ccc(F)c(Cl)c1)Nc1nncs1 | {
"ESOL (logS)": -4.488688400000001,
"LogP": 2.9746000000000006,
"Molecular Weight": 272.692,
"QED": 0.8830988979196834
} | C9H6ClFN4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
Cc1ccccc1NCN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O | {
"ESOL (logS)": -8.226343800000002,
"LogP": 4.705520000000003,
"Molecular Weight": 450.30100000000004,
"QED": 0.5419940231293296
} | C18H15IN2O2S | ['[16*]c1ccccc1C', '[5*]NC[8*]', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(I)cc1'] | [['[5*]NC[8*]', '[16*]c1ccccc1C', ['5', '16']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(I)cc1', ['7', '7']], ['[5*]NC[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']]] |
COc1cc(Cl)c(OC)c2c1CCNC2C(C)C | {
"ESOL (logS)": -5.484586400000001,
"LogP": 3.200000000000001,
"Molecular Weight": 269.772,
"QED": 0.9141127415831748
} | C14H20ClNO2 | ['[3*]OC', '[16*]c1cc(Cl)c([16*])c2c1CCNC2C(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(Cl)c([16*])c2c1CCNC2C(C)C', ['3', '16']], ['[3*]OC', '[16*]c1cc(Cl)c([16*])c2c1CCNC2C(C)C', ['3', '16']]] |
CCN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 | {
"ESOL (logS)": -5.936609800000001,
"LogP": 3.4387000000000016,
"Molecular Weight": 318.42400000000015,
"QED": 0.7403640430675622
} | C20H22N4 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)CN1CC(c2ccccc2)Oc2cccc(N)c21 | {
"ESOL (logS)": -5.0143174,
"LogP": 2.3819,
"Molecular Weight": 298.3420000000001,
"QED": 0.6959826359497021
} | C17H18N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CC([13*])Oc2cccc(N)c21', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC([13*])Oc2cccc(N)c21', ['4', '5']], ['[5*]N1CC([13*])Oc2cccc(N)c21', '[16*]c1ccccc1', ['13', '16']]] |
CCn1nc(C)cc1C(=O)NCc1cccc(NC(C)C)c1 | {
"ESOL (logS)": -7.6124008000000005,
"LogP": 2.9617200000000015,
"Molecular Weight": 300.40600000000006,
"QED": 0.8620274568939953
} | C17H24N4O | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8... |
COc1cc(CNC(=O)Nc2ccnn2C2CCCCC2)ccn1 | {
"ESOL (logS)": -7.081872800000001,
"LogP": 3.1136000000000017,
"Molecular Weight": 329.4040000000001,
"QED": 0.882937997571805
} | C17H23N5O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9'... |
CCOc1cccc(NC(=O)Nc2ccccc2Cn2cncn2)c1 | {
"ESOL (logS)": -8.032307600000001,
"LogP": 3.3691000000000013,
"Molecular Weight": 337.38300000000004,
"QED": 0.7224659032659682
} | C18H19N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cncn1'] | [['[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*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']]... |
CCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1 | {
"ESOL (logS)": -15.228502800000005,
"LogP": 7.166900000000008,
"Molecular Weight": 321.50900000000007,
"QED": 0.2826716499360022
} | C21H38P+ | ['[8*]C[P+](C)(C)CCCCCCCCCC', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[8*]C[P+](C)(C)CCCCCCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -9.404836600000003,
"LogP": 5.238500000000003,
"Molecular Weight": 466.8680000000001,
"QED": 0.5217165518678387
} | C21H14ClF3N2O3S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2cc([16*])cc(Cl)c2)cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2cc([16*])cc(Cl)c2)cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1ccc(S(=O)(=O)c2cc([16*])cc(Cl)c2)cc1', ['8', '16']]] |
C[C@H](NC(=O)CO)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1 | {
"ESOL (logS)": -9.622029600000001,
"LogP": 2.843400000000001,
"Molecular Weight": 408.4980000000002,
"QED": 0.7022922201892207
} | C24H28N2O4 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)CO', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC(=O)c2cc([16*])ccc2C1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)CO', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC(=O)c2cc([16*])ccc2C1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC(=O)c2cc([16*])ccc2C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*][C@H]([8*])C', '[16*]... |
CC(c1nc2ccccc2n1C(F)F)N1CCNC(=O)C1 | {
"ESOL (logS)": -4.7669369999999995,
"LogP": 1.9241999999999997,
"Molecular Weight": 294.305,
"QED": 0.940724591081979
} | C14H16F2N4O | ['[4*]C([8*])C', '[9*]n1c([14*])nc2ccccc21', '[8*]C(F)F', '[5*]N1CCNC(=O)C1'] | [['[4*]C([8*])C', '[5*]N1CCNC(=O)C1', ['4', '5']], ['[8*]C(F)F', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COc1ccc(CN2CC3CN(C(=O)C4CCCO4)CC3C2=O)cc1 | {
"ESOL (logS)": -5.484678199999999,
"LogP": 1.2909999999999997,
"Molecular Weight": 344.41100000000006,
"QED": 0.8258776470056781
} | C19H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[5*]N1CC2CN([10*])C(=O)C2C1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CC2CN([10*])C(=O)C2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[8*]C[8*]', '[5*]N1CC2CN([10*])C(=O)C2C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CNC(=O)NCc1cscn1)NC1CCCCC1 | {
"ESOL (logS)": -5.792111200000001,
"LogP": 1.3911999999999993,
"Molecular Weight": 296.39600000000013,
"QED": 0.7675985291006734
} | C13H20N4O2S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(O)CCC3)CC2)c2ncnn12 | {
"ESOL (logS)": -13.495341000000003,
"LogP": 4.999000000000004,
"Molecular Weight": 628.7049999999999,
"QED": 0.22029774766096286
} | C34H37FN6O5 | ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1[16*]', '[14*]c1nc(=O)o[nH]1', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1(O)CCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[8*]CCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '14']], ['[4*]C[8*]', '[15*]C1(O)CCC1', ['8', '15']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ... |
CC(C)(C)OC(=O)NCCC(=O)Nc1nccs1 | {
"ESOL (logS)": -5.2780524,
"LogP": 1.9963999999999995,
"Molecular Weight": 271.342,
"QED": 0.8773142482829244
} | C11H17N3O3S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
O=C(O)COc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3)N(c3cccc(Cl)c3)C2=O)cc1 | {
"ESOL (logS)": -10.927327000000002,
"LogP": 6.265400000000003,
"Molecular Weight": 499.37500000000017,
"QED": 0.40497988658946776
} | C24H16Cl2N2O4S | ['[4*]CC(=O)O', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1S/C(=N\\c2cccc(Cl)c2)N([10*])C1=O', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1S/C(=N\\c2cccc(Cl)c2)N([10*])C1=O', ['7', '7']], ['[7*]=C1S/C(=N\\c2cccc(Cl)c2)N([10*])C1=O', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
Nc1nnc(SCC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1 | {
"ESOL (logS)": -5.0709652,
"LogP": 0.050199999999999356,
"Molecular Weight": 380.2160000000001,
"QED": 0.4170700665597865
} | C13H13BN4O5S2 | ['[14*]c1nnc(N)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[C@H]1Cc2cccc([16*])c2OB1O', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[C@H]1Cc2cccc([16*])c2OB1O', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[5*]N[C@H]1Cc2cccc([16*])c2OB1O', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc(N)s1', ['11', '14']]] |
COc1cc2c(cc1OC)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])N(C(C)=O)CC2 | {
"ESOL (logS)": -8.367482000000003,
"LogP": 3.1232000000000015,
"Molecular Weight": 416.43000000000023,
"QED": 0.5267291895671937
} | C21H24N2O7 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1cc([16*])c([16*])cc1[N+](=O)[O-]', '[3*]OC', '[3*]OC', '[3*]OC', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1cc([16*])c([16*])cc1[N+](=O)[O-]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1cc([16*])c([16*])cc1[N+](=O)[O-]', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1cc([16*])c([16*])cc1[N+](=O)[O-]', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])... |
CCC[C@H](C#N)NC(=O)[C@@H](c1cccc(Cl)c1)C(C)C | {
"ESOL (logS)": -8.3469124,
"LogP": 3.888080000000003,
"Molecular Weight": 292.81000000000006,
"QED": 0.864618244092816
} | C16H21ClN2O | ['[4*][C@@H](C#N)CCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])C(C)C', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)[C@@H]([8*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C#N)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([8*])C(C)C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(=O)Oc1cccc2c(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cccc12 | {
"ESOL (logS)": -7.920736000000001,
"LogP": 2.2953,
"Molecular Weight": 460.43500000000023,
"QED": 0.3602369280206139
} | C23H24O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cccc2c([16*])cccc12', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3',... |
NC(=O)C(c1ccccc1)N1CCCN(c2nccs2)CC1 | {
"ESOL (logS)": -5.5514,
"LogP": 1.8818,
"Molecular Weight": 316.43000000000006,
"QED": 0.9353717963779403
} | C16H20N4OS | ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', '[5*]N1CCCN([5*])CC1', '[14*]c1nccs1'] | [['[4*]C([8*])C(N)=O', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)n(CC2CCCN2Cc2nnnn2C2CC2)n1 | {
"ESOL (logS)": -5.8828098,
"LogP": 1.4859399999999996,
"Molecular Weight": 301.3980000000001,
"QED": 0.8368594729696673
} | C15H23N7 | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
CCC(NC(=O)Cc1c(F)cccc1F)c1noc(C)n1 | {
"ESOL (logS)": -6.594510400000001,
"LogP": 2.4662200000000007,
"Molecular Weight": 295.28900000000004,
"QED": 0.919748366405329
} | C14H15F2N3O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', '[14*]c1noc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[14*]c1noc(C)n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)c(C(F)(F)F)c2)cn1 | {
"ESOL (logS)": -9.600592600000002,
"LogP": 4.484900000000003,
"Molecular Weight": 508.88800000000015,
"QED": 0.5006741582731896
} | C22H20ClF3N6O3 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*][C@@H](C)O', '[14*]c1ncc([16*])cn1', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*][C@@H](C)O', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1... |
COc1cc(C#N)ccc1OCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.03734,
"LogP": 2.874580000000001,
"Molecular Weight": 283.283,
"QED": 0.8630611046175609
} | C16H13NO4 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Br)cc3)CC2)CC1 | {
"ESOL (logS)": -10.207806200000004,
"LogP": 4.945900000000004,
"Molecular Weight": 485.46600000000024,
"QED": 0.580989582216401
} | C26H33BrN2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21 | {
"ESOL (logS)": -9.323912200000002,
"LogP": 4.959500000000006,
"Molecular Weight": 373.4560000000001,
"QED": 0.3837987704517087
} | C23H23N3O2 | ['[8*]CCCCC', '[9*]n1ccc2cc([16*])cnc21', '[14*]c1cc([16*])cc(=O)n1O', '[16*]c1ccccc1'] | [['[8*]CCCCC', '[9*]n1ccc2cc([16*])cnc21', ['8', '9']], ['[14*]c1cc([16*])cc(=O)n1O', '[9*]n1ccc2cc([16*])cnc21', ['14', '16']], ['[14*]c1cc([16*])cc(=O)n1O', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)NC(c1cccnc1)n1nnc2ccccc21 | {
"ESOL (logS)": -4.2720693999999995,
"LogP": 1.5093,
"Molecular Weight": 267.29200000000003,
"QED": 0.7803451768541831
} | C14H13N5O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1cccnc1', '[9*]n1nnc2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cn1cnc2nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c(=O)c21 | {
"ESOL (logS)": -4.5342184,
"LogP": 1.11658,
"Molecular Weight": 381.4150000000001,
"QED": 0.728696781973661
} | C19H20FN7O | ['[9*]n1c([14*])nc2ncn(C)c2c1=O', '[5*]N1CCC[C@@H](N)C1', '[8*]C[8*]', '[16*]c1cc(F)ccc1C#N'] | [['[5*]N1CCC[C@@H](N)C1', '[9*]n1c([14*])nc2ncn(C)c2c1=O', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ncn(C)c2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1C#N', ['8', '16']]] |
O=C(NCc1ccc(Cl)cc1)c1cc(Cl)ccn1 | {
"ESOL (logS)": -5.695672400000001,
"LogP": 3.3184000000000022,
"Molecular Weight": 281.142,
"QED": 0.9372858487752179
} | C13H10Cl2N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(C)C1CCCN(C(=O)CCCc2cn[nH]c2)CC1 | {
"ESOL (logS)": -6.057393,
"LogP": 1.6750999999999994,
"Molecular Weight": 278.4000000000001,
"QED": 0.8912353831386618
} | C15H26N4O | ['[5*]N(C)C', '[5*]N1CCCC([15*])CC1', '[1*]C(=O)CCC[8*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCCC([15*])CC1', ['1', '5']], ['[5*]N(C)C', '[5*]N1CCCC([15*])CC1', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[16*]c1cn[nH]c1', ['8', '16']]] |
O=C(NC(Cn1ccnc1)c1ccccc1)c1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -7.2591996000000005,
"LogP": 2.0301,
"Molecular Weight": 359.3930000000001,
"QED": 0.5687895584577953
} | C19H17N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[9*]n1ccnc1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCN(CC)C(=O)CCn1ncc2cc(C)ccc21 | {
"ESOL (logS)": -6.5900172,
"LogP": 2.6032200000000003,
"Molecular Weight": 259.353,
"QED": 0.8274901801832186
} | C15H21N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(C)ccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(C)ccc21', ['8', '9']]] |
Cc1c(C(=O)C(=O)NCc2cccs2)c2ccccc2n1C | {
"ESOL (logS)": -6.326654400000002,
"LogP": 3.047320000000002,
"Molecular Weight": 312.39400000000006,
"QED": 0.5944674159352072
} | C17H16N2O2S | ['[16*]c1c(C)n(C)c2ccccc12', '[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c(C)n(C)c2ccccc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(-c2ccc(Nc3ccnc(NCCN4CCOCC4)n3)cc2)cc1 | {
"ESOL (logS)": -9.388942200000002,
"LogP": 3.939720000000002,
"Molecular Weight": 389.5030000000002,
"QED": 0.6382278542945323
} | C23H27N5O | ['[16*]c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCc1ccc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)cc1 | {
"ESOL (logS)": -7.955968400000002,
"LogP": 5.107320000000003,
"Molecular Weight": 365.86400000000003,
"QED": 0.674795633859931
} | C21H20ClN3O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[16*]c1cnc(N)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc(N)c([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnc(N)c([16*])c1', ['16', '16']]] |
CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12 | {
"ESOL (logS)": -8.865196200000003,
"LogP": 5.283600000000005,
"Molecular Weight": 603.311,
"QED": 0.35354329046528066
} | C26H25Br2N3O4 | ['[8*]CC', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', '[16*]c1cccc(Br)c1', '[16*]c1ccc(Br)cc1', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', ['8', '13']], ['[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', '[16*]c1cccc(Br)c1', ['10', ... |
COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1OC | {
"ESOL (logS)": -6.247412200000001,
"LogP": 3.1553000000000013,
"Molecular Weight": 299.28600000000006,
"QED": 0.5900075468788235
} | C15H13N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(=O)NCC1CCN(C(=O)c2ccccc2F)CC1 | {
"ESOL (logS)": -4.730447399999999,
"LogP": 1.8139999999999996,
"Molecular Weight": 278.32700000000006,
"QED": 0.9164799736208509
} | C15H19FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1cccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)c1 | {
"ESOL (logS)": -6.456505200000002,
"LogP": 2.9515400000000014,
"Molecular Weight": 332.4250000000001,
"QED": 0.9358850647315152
} | C17H20N2O3S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
Cc1cc2c(s1)CN(C)CC2c1ccc(C(F)(F)F)cc1.Cl | {
"ESOL (logS)": -5.801449200000003,
"LogP": 5.0744200000000035,
"Molecular Weight": 347.833,
"QED": 0.6954291378438083
} | C16H17ClF3NS | ['[16*]c1ccc(C2CN(C)Cc3sc(C)cc32)cc1', '[8*]C(F)(F)F', 'Cl'] | [['[8*]C(F)(F)F', '[16*]c1ccc(C2CN(C)Cc3sc(C)cc32)cc1', ['8', '16']]] |
C=CCOc1ccc(C(=O)C(C#N)c2nc3ccccc3[nH]2)cc1OC | {
"ESOL (logS)": -9.062338200000003,
"LogP": 3.626380000000002,
"Molecular Weight": 347.3740000000001,
"QED": 0.5207366636558436
} | C20H17N3O3 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2[nH]1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C([8*])C#N', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC(C)(C)OC(=O)N1CCCCc2ccc(N)cc21 | {
"ESOL (logS)": -3.3109466000000007,
"LogP": 3.3466000000000014,
"Molecular Weight": 262.35299999999995,
"QED": 0.7294191684957159
} | C15H22N2O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCCc2ccc(N)cc21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCc2ccc(N)cc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
C[C@@]1(c2cc(-c3cn(-c4ccc(C#N)cn4)nn3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1 | {
"ESOL (logS)": -5.861478400000002,
"LogP": 2.36238,
"Molecular Weight": 479.54500000000036,
"QED": 0.6118780266314399
} | C22H22FN9OS | ['[13*][C@]1(C)C[S@]2(=O)=NCCCCN2C(N)=N1', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cc([14*])nn1', '[14*]c1ccc(C#N)cn1'] | [['[9*]n1cc([14*])nn1', '[14*]c1ccc(C#N)cn1', ['9', '14']], ['[13*][C@]1(C)C[S@]2(=O)=NCCCCN2C(N)=N1', '[16*]c1ccc(F)c([16*])c1', ['13', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
CCCNc1ncnc(Oc2ccccc2OC)c1N | {
"ESOL (logS)": -7.1422168,
"LogP": 2.6816000000000004,
"Molecular Weight": 274.324,
"QED": 0.8423720985187679
} | C14H18N4O2 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)[n+]3[O-])cc2c1 | {
"ESOL (logS)": -5.6001805000000004,
"LogP": 2.9040700000000017,
"Molecular Weight": 350.4220000000001,
"QED": 0.251997405739616
} | C20H22N4O2 | ['[14*]c1cc2cc(C(=N)N)ccc2[nH]1', '[14*]c1cccc([14*])[n+]1[O-]', '[15*]C1(O)CCCCC1'] | [['[14*]c1cc2cc(C(=N)N)ccc2[nH]1', '[14*]c1cccc([14*])[n+]1[O-]', ['14', '14']], ['[14*]c1cccc([14*])[n+]1[O-]', '[15*]C1(O)CCCCC1', ['14', '15']]] |
Cc1ccc2c(c1)N(C(=O)C1CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC1)CCO2 | {
"ESOL (logS)": -9.191893600000004,
"LogP": 4.427240000000004,
"Molecular Weight": 525.6020000000003,
"QED": 0.48950693831195063
} | C27H28FN3O5S | ['[5*]N1CCOc2ccc(C)cc21', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCOc2ccc(C)cc21', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccccc1F', ['7', '7']]] |
O=C(CSc1nncs1)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.8366876,
"LogP": 2.1181,
"Molecular Weight": 338.4330000000001,
"QED": 0.7994351464611231
} | C14H15FN4OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
COc1cc2cc(C(=O)Nc3cc4n(n3)-c3ccccc3C4)[nH]c2c(OC)c1OC | {
"ESOL (logS)": -7.747058200000002,
"LogP": 3.5359000000000016,
"Molecular Weight": 404.4260000000002,
"QED": 0.4676652695454386
} | C22H20N4O4 | ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc2n(n1)-c1ccccc1C2', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])c([16*])c2[nH]1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc2n(n1)-c1ccccc1C2', ['5', '14']], ['[1... |
COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1 | {
"ESOL (logS)": -6.532643400000002,
"LogP": 3.8922000000000025,
"Molecular Weight": 368.4770000000002,
"QED": 0.8236000997236954
} | C22H28N2O3 | ['[3*]OC', '[1*]C(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2[5*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COC(=O)c1ccccc1OC(=O)CCn1c(C)csc1=O | {
"ESOL (logS)": -6.330722399999999,
"LogP": 2.00052,
"Molecular Weight": 321.354,
"QED": 0.6218258625192207
} | C15H15NO5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
CC(OCC1CCCO1)C(=O)Nc1ccc(Cl)c(F)c1 | {
"ESOL (logS)": -7.037890000000001,
"LogP": 3.0017000000000014,
"Molecular Weight": 301.745,
"QED": 0.9092421412072144
} | C14H17ClFNO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
NC(=O)NCCCCC(=O)N1CCC(c2ccccc2)CC1 | {
"ESOL (logS)": -7.302773199999999,
"LogP": 2.2311999999999994,
"Molecular Weight": 303.40600000000006,
"QED": 0.7907505000046574
} | C17H25N3O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccccc3[N+](=O)[O-])OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 | {
"ESOL (logS)": -10.003815400000004,
"LogP": 3.3393000000000015,
"Molecular Weight": 581.6220000000004,
"QED": 0.2835549217849081
} | C30H35N3O9 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@@H]1C/C=C/C(=O)N[C@@H]([13*])C(=O)NCCC(=O)O[C@@H]([13*])C(=O)O1', '[16*]c1ccccc1[N+](=O)[O-]', '[8*]CC(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[13*][C@@H]1C/C=C/C(=O)N[C@@H]([13*])C(=O)NCCC(=O)O[C@@H]([13*])C(=O)O1', ['8', '13']], ['[8*]CC(C)C', '[13*][C@@H]1C/C=C/C(=O)N[C@@H]([13*])C(=O)NCCC(=O)O[C@@H]([13*])C(=O)O1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[13*][C@@... |
CC(NC(=O)c1cccs1)C(=O)OCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.6864052,
"LogP": 2.4861000000000004,
"Molecular Weight": 329.381,
"QED": 0.7044460923640739
} | C16H15N3O3S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COc1cccc(CC(=O)NCC2COc3ccccc3C2)c1 | {
"ESOL (logS)": -6.847838200000002,
"LogP": 2.605200000000001,
"Molecular Weight": 311.38100000000003,
"QED": 0.92313812656303
} | C19H21NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1COc2ccccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1COc2ccccc2C1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n1 | {
"ESOL (logS)": -5.200232800000002,
"LogP": 2.0840000000000005,
"Molecular Weight": 369.24400000000026,
"QED": 0.8681759778845692
} | C13H13BrN4O2S | ['[14*]c1nn(C)cc1Br', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1Br', ['6', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']]] |
CCCn1cc(-c2ccncc2)cc1C(=O)NCc1ccco1 | {
"ESOL (logS)": -8.062440800000001,
"LogP": 3.483100000000002,
"Molecular Weight": 309.36899999999997,
"QED": 0.758042802096037
} | C18H19N3O2 | ['[8*]CCC', '[9*]n1cc([16*])cc1[14*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc1[14*]', ['6', '14']], ['[8*]CCC', '[9*]n1cc([16*])cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cc([16*])cc1[14*]', '[16*]c1ccncc1', ['16', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cccc(C(N)=O)c2C)cc1F | {
"ESOL (logS)": -5.9442494,
"LogP": 2.3422400000000003,
"Molecular Weight": 322.36100000000005,
"QED": 0.905151473629038
} | C15H15FN2O3S | ['[12*]S(=O)(=O)c1ccc(C)c(F)c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[6*]C(N)=O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(F)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 | {
"ESOL (logS)": -8.451919200000003,
"LogP": 3.8007000000000017,
"Molecular Weight": 480.56100000000026,
"QED": 0.6702312739168647
} | C27H32N2O6 | ['O=C(O)CCC(=O)O', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@H]1CN2CCC1CC2', '[5*]N1CCc2ccccc2[C@@H]1c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc2[C@@H]1c1ccccc1', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CN2CCC1CC2', ['3', '15']]] |
Cc1cc([C@@H](C)NC(=O)N(Cc2cccc(F)c2)C2CC2)c(C)o1 | {
"ESOL (logS)": -8.207064800000003,
"LogP": 4.470740000000004,
"Molecular Weight": 330.40300000000013,
"QED": 0.8788821552147661
} | C19H23FN2O2 | ['[16*]c1cc(C)oc1C', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(... |
O=C(NCc1ccccc1)c1cc(-c2ccncc2)on1 | {
"ESOL (logS)": -5.881611800000001,
"LogP": 2.6666000000000007,
"Molecular Weight": 279.29900000000004,
"QED": 0.7968734752808944
} | C16H13N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1cc([14*])on1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccncc1', ['14', '16']]] |
O=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCOC2=O | {
"ESOL (logS)": -4.804184400000002,
"LogP": 2.6873000000000014,
"Molecular Weight": 363.41700000000014,
"QED": 0.5658609365879624
} | C21H21N3O3 | ['[7*]=C1C(=O)Nc2cccc([16*])c21', '[15*]C1CCNCC1', '[7*]=Cc1[nH]cc2c1CCOC2=O'] | [['[7*]=C1C(=O)Nc2cccc([16*])c21', '[7*]=Cc1[nH]cc2c1CCOC2=O', ['7', '7']], ['[15*]C1CCNCC1', '[7*]=C1C(=O)Nc2cccc([16*])c21', ['15', '16']]] |
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@]42OO3)[C@@]1(C)S(C)(=O)=O | {
"ESOL (logS)": -21.676029600000007,
"LogP": 8.166300000000009,
"Molecular Weight": 628.9130000000002,
"QED": 0.08518976452011609
} | C34H60O8S | ['[1*]C(=O)CCCCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]24OO3)[C@@]1(C)S(C)(=O)=O'] | [['[1*]C(=O)CCCCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]24OO3)[C@@]1(C)S(C)(=O)=O', ['3', '13']]] |
CC(C)N1C(=O)c2ccccc2CC1(C)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.683989,
"LogP": 3.168400000000001,
"Molecular Weight": 336.43500000000006,
"QED": 0.9321939512157138
} | C21H24N2O2 | ['[8*]C(C)C', '[10*]N1C(=O)c2ccccc2CC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccccc2CC1([13*])C', ['6', '13']], ['[8*]C(C)C', '[10*]N1C(=O)c2ccccc2CC1([13*])C', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(C(=O)NCC(=O)Nc2ccc(=O)n(CC)c2)cc1 | {
"ESOL (logS)": -7.7172766,
"LogP": 1.6353999999999995,
"Molecular Weight": 343.3830000000001,
"QED": 0.7996203864917479
} | C18H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', [... |
COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C... | {
"ESOL (logS)": -24.00563439999995,
"LogP": -9.778200000000064,
"Molecular Weight": 2162.2419999999984,
"QED": 0.014717406168780622
} | C98H152O52 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@... | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O... |
O=C(NCC1CCC1)C1CC1c1ccc(F)cc1F | {
"ESOL (logS)": -6.193176600000001,
"LogP": 2.9846000000000013,
"Molecular Weight": 265.303,
"QED": 0.8905701667754076
} | C15H17F2NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
Cc1nc(Cc2c(C)nn(-c3ccccc3)c2C)n(CCO)n1 | {
"ESOL (logS)": -6.2510726000000005,
"LogP": 1.9721600000000001,
"Molecular Weight": 311.38900000000007,
"QED": 0.7820028982278076
} | C17H21N5O | ['[9*]n1nc(C)nc1[14*]', '[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[8*]CCO'] | [['[8*]CCO', '[9*]n1nc(C)nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc(C)nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
O=C1CN(c2ccccc2)C(=O)C(Cc2c(C(O)c3ccccc3)[nH]c3ccccc23)N1 | {
"ESOL (logS)": -7.8759566,
"LogP": 3.3237000000000014,
"Molecular Weight": 425.488,
"QED": 0.45857046128048246
} | C26H23N3O3 | ['[10*]N1CC(=O)NC([13*])C1=O', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[8*]C([8*])O', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1CC(=O)NC([13*])C1=O', ['8', '13']], ['[8*]C([8*])O', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CC(=O)NC([13*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
CN(C)c1ccc(C2OC(=O)c3ccccc32)cc1 | {
"ESOL (logS)": -4.590278200000001,
"LogP": 3.0124000000000013,
"Molecular Weight": 253.301,
"QED": 0.7704530730285779
} | C16H15NO2 | ['[5*]N(C)C', '[16*]c1ccc(C2OC(=O)c3ccccc32)cc1'] | [['[5*]N(C)C', '[16*]c1ccc(C2OC(=O)c3ccccc32)cc1', ['5', '16']]] |
C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2C1CCC2C3C[C@@H](O)[C@@]4(O)CC=CC(=O)C4(C)C3C[C@@H](O)C21C | {
"ESOL (logS)": -4.400882000000001,
"LogP": 2.3237000000000005,
"Molecular Weight": 486.60500000000025,
"QED": 0.385081847328364
} | C28H38O7 | ['C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2C1CCC2C3C[C@@H](O)[C@@]4(O)CC=CC(=O)C4(C)C3C[C@@H](O)C21C'] | [] |
CC1(C)Oc2ccc(N)cc2N(CC(=O)N2CCCC2)C1=O | {
"ESOL (logS)": -3.7498204000000004,
"LogP": 1.3951999999999998,
"Molecular Weight": 303.3620000000001,
"QED": 0.8378655124586526
} | C16H21N3O3 | ['[1*]C(=O)CN1C(=O)C(C)(C)Oc2ccc(N)cc21', '[5*]N1CCCC1'] | [['[1*]C(=O)CN1C(=O)C(C)(C)Oc2ccc(N)cc21', '[5*]N1CCCC1', ['1', '5']]] |
C=CCN(CC=C)C(=O)Cn1ccc(=O)n(C)c1=O | {
"ESOL (logS)": -5.4234294,
"LogP": -0.2523999999999995,
"Molecular Weight": 263.29699999999997,
"QED": 0.6646660333092587
} | C13H17N3O3 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O'] | [['[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*]', '[9*]n1ccc(=O)n(C)c1=O', ['8', '9']]] |
CC(OCC1CC1)C(=O)Nc1ccc(O)c(Cl)c1 | {
"ESOL (logS)": -6.645809600000001,
"LogP": 2.799200000000001,
"Molecular Weight": 269.728,
"QED": 0.8083545973391579
} | C13H16ClNO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(O)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC1(C)CN(C(=O)CC2CCC2)C[C@]1(C)O | {
"ESOL (logS)": -3.6505383999999994,
"LogP": 1.7959999999999998,
"Molecular Weight": 225.33199999999994,
"QED": 0.7781520337229376
} | C13H23NO2 | ['[5*]N1CC(C)(C)[C@@](C)(O)C1', '[1*]C(=O)C[8*]', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)(C)[C@@](C)(O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CN(CCOCC1CC1)C(=O)c1cc2cccc(Cl)c2o1 | {
"ESOL (logS)": -8.248641400000002,
"LogP": 3.584800000000003,
"Molecular Weight": 307.77700000000004,
"QED": 0.766026052918684
} | C16H18ClNO3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1cc2cccc(Cl)c2o1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccc(Cl)c2o1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC1CCCC1NC(=O)c1cn(C)nc1C(C)(C)C | {
"ESOL (logS)": -4.349667000000001,
"LogP": 2.636000000000001,
"Molecular Weight": 263.385,
"QED": 0.891322645663966
} | C15H25N3O | ['[15*]C1CCCC1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CNC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12 | {
"ESOL (logS)": -2.8328756000000004,
"LogP": -0.6010999999999995,
"Molecular Weight": 260.25300000000004,
"QED": 0.6849931750652429
} | C12H12N4O3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']]] |
CCCCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O | {
"ESOL (logS)": -20.628413200000004,
"LogP": 4.844600000000007,
"Molecular Weight": 460.6960000000001,
"QED": 0.1828737942713548
} | C26H52O6 | ['[4*]CCCCCCCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@H]1OC(O)[C@H](O)[C@@H]([15*])[C@@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OC(O)[C@H](O)[C@@H]([15*])[C@@H]1O', ['3', '15']], ['[8*]CO', '[13*][C@H]1OC(O)[C@H](O)[C@@H]([15*])[C@@H]1O', ['8', '13']]] |
Cn1nc(CNC(=O)NCc2ccc(Cl)cc2)c2c1CCOC2 | {
"ESOL (logS)": -5.831531400000001,
"LogP": 2.1456,
"Molecular Weight": 334.8070000000002,
"QED": 0.8998452658099061
} | C16H19ClN4O2 | ['[14*]c1nn(C)c2c1COCC2', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[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']], ['[4*]C[8*]', '[14*]c1nn(C)c2c1COCC2', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCOC(=O)C1CC[NH+](CCc2nc(-c3ccccc3)no2)CC1 | {
"ESOL (logS)": -6.6489025999999996,
"LogP": 1.1371000000000004,
"Molecular Weight": 330.4080000000001,
"QED": 0.8044617125777282
} | C18H24N3O3+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*][NH+]1CCC([15*])CC1', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*][NH+]1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1c(S(=O)(=O)c2cccs2)cc2ccccc21 | {
"ESOL (logS)": -4.711432,
"LogP": 3.0726000000000013,
"Molecular Weight": 277.37000000000006,
"QED": 0.7218350845112983
} | C13H11NO2S2 | ['Cn1c(S(=O)(=O)c2cccs2)cc2ccccc21'] | [] |
Cc1ccc(=O)n(CC2(O)CCN(Cc3cnc(N(C)C)nc3)CC2)n1 | {
"ESOL (logS)": -5.442301800000001,
"LogP": 0.4348200000000002,
"Molecular Weight": 358.44600000000014,
"QED": 0.8294221307281203
} | C18H26N6O2 | ['[9*]n1nc(C)ccc1=O', '[8*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[4*]C[8*]', '[14*]c1ncc([16*])cn1', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[5*]N(C)C', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[8*]C[8*]', '[9*]n1nc(C)ccc1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
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