smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc2c(cc1OCCCCNC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O | {
"ESOL (logS)": -10.727490800000002,
"LogP": 4.086000000000002,
"Molecular Weight": 460.53400000000016,
"QED": 0.4951803180207558
} | C26H28N4O4 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6... |
O=C1CSC(c2cc3ccccc3nc2Cl)N1c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.800462000000001,
"LogP": 5.3202000000000025,
"Molecular Weight": 375.2800000000001,
"QED": 0.5686250761539893
} | C18H12Cl2N2OS | ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cc2ccccc2nc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccc(Cl)cc1', ['10', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cc2ccccc2nc1Cl', ['13', '16']]] |
CC1(C)CN(C(=O)c2ccc(Oc3cccnc3)cc2)CCO1 | {
"ESOL (logS)": -5.701374800000002,
"LogP": 3.124900000000002,
"Molecular Weight": 312.3690000000001,
"QED": 0.8735473049662058
} | C18H20N2O3 | ['[5*]N1CCOC(C)(C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCC[NH+]1CCC(N2CC(=O)N3CCCC[C@@H]3C2=O)CC1 | {
"ESOL (logS)": -3.4776078000000012,
"LogP": -0.33299999999999796,
"Molecular Weight": 294.41900000000004,
"QED": 0.7744173842596387
} | C16H28N3O2+ | ['[4*]CCC', '[5*][NH+]1CCC([15*])CC1', '[10*]N1CC(=O)N2CCCC[C@@H]2C1=O'] | [['[4*]CCC', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[10*]N1CC(=O)N2CCCC[C@@H]2C1=O', '[5*][NH+]1CCC([15*])CC1', ['10', '15']]] |
CC(NC(=O)COC(=O)c1c(F)cccc1F)c1ccccc1 | {
"ESOL (logS)": -7.145073400000001,
"LogP": 2.9990000000000014,
"Molecular Weight": 319.30699999999996,
"QED": 0.8620752043703532
} | C17H15F2NO3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[16*]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']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc2c1CC(NCCc1ccccc1)CC2 | {
"ESOL (logS)": -7.219097800000002,
"LogP": 3.384800000000002,
"Molecular Weight": 281.39900000000006,
"QED": 0.9068568802298299
} | C19H23NO | ['[3*]OC', '[15*]C1CCc2cccc([16*])c2C1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[15*]C1CCc2cccc([16*])c2C1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCc2cccc([16*])c2C1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(NC(=O)CS(=O)(=O)c2ccccc2)c1 | {
"ESOL (logS)": -5.846681800000001,
"LogP": 2.40742,
"Molecular Weight": 289.356,
"QED": 0.93976679418364
} | C15H15NO3S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
Cc1ccc(C)n1-c1c(C(=O)N2CCCCCC2)cnn1C | {
"ESOL (logS)": -4.7101364,
"LogP": 2.843840000000001,
"Molecular Weight": 300.40599999999995,
"QED": 0.8556800937521616
} | C17H24N4O | ['[9*]n1c(C)ccc1C', '[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[9*]n1c(C)ccc1C', '[14*]c1c([16*])cnn1C', ['9', '14']]] |
COC(=O)c1ccc(NC(=O)Cn2cc(CO)nn2)cc1 | {
"ESOL (logS)": -4.8690207999999995,
"LogP": 0.19569999999999965,
"Molecular Weight": 290.279,
"QED": 0.7616194780569332
} | C13H14N4O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CO', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CCCCOc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1 | {
"ESOL (logS)": -8.167030800000001,
"LogP": 3.4487000000000014,
"Molecular Weight": 340.37900000000013,
"QED": 0.7898145923461232
} | C19H20N2O4 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(-c2cc3ccc(OC)cc3nc2Nc2ccc(NC(=O)CN(C)C)cc2)cc1 | {
"ESOL (logS)": -11.315086200000003,
"LogP": 5.162700000000004,
"Molecular Weight": 456.5460000000002,
"QED": 0.3813476977561573
} | C27H28N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc([16*])ccc2cc1[16*]', '[3*]OC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*... |
CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)N1CCCC1 | {
"ESOL (logS)": -5.813424000000001,
"LogP": 2.2362,
"Molecular Weight": 301.3900000000001,
"QED": 0.9276688024275737
} | C17H23N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Nc1cccc2nc(-c3cccc(N4CCc5ccccc5C4)c3)[nH]c12 | {
"ESOL (logS)": -5.856790000000002,
"LogP": 4.374800000000003,
"Molecular Weight": 340.43000000000006,
"QED": 0.5326362419316973
} | C22H20N4 | ['[14*]c1nc2cccc(N)c2[nH]1', '[16*]c1cccc([16*])c1', '[5*]N1CCc2ccccc2C1'] | [['[5*]N1CCc2ccccc2C1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nc2cccc(N)c2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC1(C)CC(=O)C2=C(C1)N(c1ccc(I)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 | {
"ESOL (logS)": -8.847105400000006,
"LogP": 6.887000000000007,
"Molecular Weight": 567.4670000000003,
"QED": 0.40206138122528673
} | C29H30INO3 | ['[5*]N1C2=C(C(=O)CC(C)(C)C2)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1ccc(I)cc1', '[16*]c1cccc(O)c1'] | [['[5*]N1C2=C(C(=O)CC(C)(C)C2)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1ccc(I)cc1', ['5', '16']], ['[5*]N1C2=C(C(=O)CC(C)(C)C2)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1cccc(O)c1', ['15', '16']]] |
Cc1ccc(N2CCC3CC(C(=O)N4CCC(C)CC4)OC3C2)nn1 | {
"ESOL (logS)": -4.4028574,
"LogP": 2.0273199999999996,
"Molecular Weight": 344.4590000000001,
"QED": 0.8215159850618872
} | C19H28N4O2 | ['[14*]c1ccc(C)nn1', '[5*]N1CCC2CC([13*])OC2C1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[5*]N1CCC2CC([13*])OC2C1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC2CC([13*])OC2C1', ['6', '13']]] |
CCCCNC(=O)c1cc2cnn(C(C)C)c2nc1N | {
"ESOL (logS)": -6.123516199999999,
"LogP": 2.1243,
"Molecular Weight": 275.356,
"QED": 0.8183729840809988
} | C14H21N5O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(N)nc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(N)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])c(N)nc21', ['8', '9']]] |
S=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1CC1CC1 | {
"ESOL (logS)": -7.187819800000002,
"LogP": 5.099000000000003,
"Molecular Weight": 340.87900000000013,
"QED": 0.7860297729210302
} | C19H17ClN2S | ['[13*][C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S', '[8*]C[8*]', '[15*]C1CC1'] | [['[8*]C[8*]', '[13*][C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S', ['8', '13']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc(CNC(=O)Nc2cccc(N3CCNC3=O)c2)cc1 | {
"ESOL (logS)": -6.858669600000001,
"LogP": 2.5465,
"Molecular Weight": 340.3830000000001,
"QED": 0.7821265447211633
} | C18H20N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCNC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCNC1=O', '[16*]c1cccc([16*])... |
CC(=O)Nc1ccc(CC(=O)OC2CCCC(C)C2)cc1 | {
"ESOL (logS)": -6.415047000000001,
"LogP": 3.309400000000002,
"Molecular Weight": 289.375,
"QED": 0.8651537203887084
} | C17H23NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[15*]C1CCCC(C)C1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC(C)C1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)s2)n1 | {
"ESOL (logS)": -8.333221600000002,
"LogP": 2.6963,
"Molecular Weight": 475.5730000000002,
"QED": 0.32850024808570066
} | C20H17N3O5S3 | ['[11*]SC', '[14*]c1ccnc([14*])n1', '[12*]S(=O)(=O)c1ccc([14*])s1', '[5*]N1Cc2ccccc2CC1[13*]', '[6*]C(=O)C(=O)O'] | [['[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[6*]C(=O)C(=O)O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[11*]SC', '[14*]c1ccnc([14*])n1', ['11', '14']], ['[14*]c1ccnc([14*])n1', '[12*]S(=O)(=O)c1ccc([14*])s1', ['14', '14']]] |
CCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(CC(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | {
"ESOL (logS)": -11.282666400000004,
"LogP": 5.029900000000005,
"Molecular Weight": 778.0370000000003,
"QED": 0.21069773760150246
} | C43H71NO11 | ['[8*]CCC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', '[3*]OC', '[7*]=C[C@@H]1CC[C@@H](O)[C@H](O)C1', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', ['3', '15']], ['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])... |
Cc1cc(C)c2c(c1)OCC[C@H]2[NH2+]Cc1cccc(NC(=O)N(C)C)c1 | {
"ESOL (logS)": -6.613747000000001,
"LogP": 2.984140000000002,
"Molecular Weight": 354.47400000000005,
"QED": 0.8867551216647119
} | C21H28N3O2+ | ['[5*][NH2+][C@@H]1CCOc2cc(C)cc(C)c21', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*][NH2+][C@@H]1CCOc2cc(C)cc(C)c21', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(C(=O)CCN2CCN(Cc3ccccc3)CC2)cc1OC | {
"ESOL (logS)": -9.664029400000002,
"LogP": 3.094400000000002,
"Molecular Weight": 368.47700000000015,
"QED": 0.6700185493724193
} | C22H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '... |
CCC(CCO)NC(=O)Nc1cccc2c1CCCC2 | {
"ESOL (logS)": -6.717733000000001,
"LogP": 2.847900000000001,
"Molecular Weight": 276.38000000000005,
"QED": 0.7741306058129898
} | C16H24N2O2 | ['[4*]C(CC)CCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2c1CCCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CCCC2', ['5', '16']]] |
O=C1CCCN1Cc1cccc(C(=O)N2CCC3CCCCC3C2)c1 | {
"ESOL (logS)": -6.219514400000001,
"LogP": 3.4613000000000023,
"Molecular Weight": 340.4670000000002,
"QED": 0.8453245442690454
} | C21H28N2O2 | ['[10*]N1CCCC1=O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC2CCCCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CCC2CCCCC2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#CC(c1cccnc1)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -8.279830400000002,
"LogP": 3.922380000000003,
"Molecular Weight": 408.5050000000001,
"QED": 0.6005594051499339
} | C26H24N4O | ['[4*]C([8*])C#N', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C=[7*]', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[4*]C([8*])C#N', '[16*]c1cccnc1', ['8', '16']]] |
CC(CCC(=O)O)C1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]12C.CC(CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC1C[C@H]3OC(=O)/C=C/c1ccc(O)c(O)c1 | {
"ESOL (logS)": -30.864374999999974,
"LogP": 14.62859999999996,
"Molecular Weight": 1449.7350000000001,
"QED": 0.016939636799947456
} | C84H104O21 | ['[8*]C(C)CCC(=O)O', '[15*]C1CC[C@H]2[C@@H]3CCC4C[C@H]([15*])CC[C@]4(C)[C@H]3C[C@H]([15*])[C@]12C', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[8*]C(C)CCC(=O)O', '[15*]C1CC[C@H]2[C@@H]3[C@H]([15*])CC4C[C@H]([15*])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C', '[... | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC[C@H]2[C@@H]3CCC4C[C@H]([15*])CC[C@]4(C)[C@H]3C[C@H]([15*])[C@]12C', ['3', '15']], ['[3*]O[3*]', '[15*]C1CC[C@H... |
Cc1cc(-c2cc(C(=O)N(C)C)c3cnn(C(C)C)c3n2)c(C)o1 | {
"ESOL (logS)": -6.015909200000002,
"LogP": 3.5908400000000027,
"Molecular Weight": 326.4000000000001,
"QED": 0.7376063795119504
} | C18H22N4O2 | ['[16*]c1cc(C)oc1C', '[9*]n1ncc2c([16*])cc([14*])nc21', '[1*]C([6*])=O', '[5*]N(C)C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1cc(C)oc1C', ['14', '16']]] |
CSc1nnc(C(=O)NC2CCCCC2)n1C1CC1 | {
"ESOL (logS)": -5.652823400000001,
"LogP": 2.3974,
"Molecular Weight": 280.39700000000005,
"QED": 0.860373809795512
} | C13H20N4OS | ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c([14*])nnc1[14*]', ['6', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CCCCCCNC(=O)C(N)c1cccc(F)c1 | {
"ESOL (logS)": -7.9093246,
"LogP": 2.5220000000000002,
"Molecular Weight": 252.333,
"QED": 0.7325821866453398
} | C14H21FN2O | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC1CC(C)CN(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)C1 | {
"ESOL (logS)": -4.743449400000001,
"LogP": 2.5717000000000008,
"Molecular Weight": 333.43200000000013,
"QED": 0.9044461698489566
} | C18H27N3O3 | ['[5*]N1CC(C)CC(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccoc1 | {
"ESOL (logS)": -8.0134392,
"LogP": 3.160800000000001,
"Molecular Weight": 376.79600000000005,
"QED": 0.6411503786990136
} | C18H17ClN2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1c(O)cc(O)c(Cl)c1[16*]', '[8*]CC[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c(O)cc(O)c(Cl)c1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1c(O)cc(O)c(Cl)c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cn1nccc1C(=O)N1CCC(C#N)(c2ccccc2)CC1 | {
"ESOL (logS)": -4.215158000000001,
"LogP": 2.11768,
"Molecular Weight": 294.35800000000006,
"QED": 0.8520039972841077
} | C17H18N4O | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])(C#N)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(C#N)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']], ['[5*]N1CCC([15*])(C#N)CC1', '[16*]c1ccccc1', ['15', '16']]] |
C[C@H]1CCCCC(CCCCCl)c2c(O)cc(cc2O)[C@H](OC(N)=O)[C@@H](C)CCCCC(CCCC(Cl)Cl)c2c(O)cc(cc2O)[C@@H]1OC(N)=O | {
"ESOL (logS)": -17.692689599999998,
"LogP": 10.438899999999995,
"Molecular Weight": 774.2230000000004,
"QED": 0.10167065634907879
} | C38H55Cl3N2O8 | ['[3*]O[C@H]1c2cc(O)c(c(O)c2)C(CCCC(Cl)Cl)CCCC[C@H](C)[C@@H](O[3*])c2cc(O)c(c(O)c2)C(CCCCCl)CCCC[C@@H]1C', '[1*]C(N)=O', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[C@H]1c2cc(O)c(c(O)c2)C(CCCC(Cl)Cl)CCCC[C@H](C)[C@@H](O[3*])c2cc(O)c(c(O)c2)C(CCCCCl)CCCC[C@@H]1C', ['1', '3']], ['[1*]C(N)=O', '[3*]O[C@H]1c2cc(O)c(c(O)c2)C(CCCC(Cl)Cl)CCCC[C@H](C)[C@@H](O[3*])c2cc(O)c(c(O)c2)C(CCCCCl)CCCC[C@@H]1C', ['1', '3']]] |
O=C(COc1cc(=O)n2ccccc2n1)Nc1ccccc1 | {
"ESOL (logS)": -5.3134076,
"LogP": 1.7119999999999995,
"Molecular Weight": 295.29800000000006,
"QED": 0.7950390864322141
} | C16H13N3O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)n2ccccc2n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)n2ccccc2n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nnc2n1CC(NC(=O)c1cccc(-n3cnnn3)c1)CC2 | {
"ESOL (logS)": -3.6703802000000003,
"LogP": 0.3070199999999994,
"Molecular Weight": 324.3480000000001,
"QED": 0.743361113767592
} | C15H16N8O | ['[15*]C1CCc2nnc(C)n2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2nnc(C)n2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
C[n+]1ccc2c([nH]c3ccccc32)c1-c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1 | {
"ESOL (logS)": -6.693663400000002,
"LogP": 4.711720000000003,
"Molecular Weight": 430.52900000000017,
"QED": 0.32539966818350846
} | C25H22N2O3S | ['[14*]c1c2[nH]c3ccccc3c2cc[n+]1C', '[16*]c1ccccc1', 'Cc1ccc(S(=O)(=O)[O-])cc1'] | [['[14*]c1c2[nH]c3ccccc3c2cc[n+]1C', '[16*]c1ccccc1', ['14', '16']]] |
CCc1ccsc1-c1nnc([S-])[nH]1 | {
"ESOL (logS)": -3.5547854000000005,
"LogP": 2.0014000000000003,
"Molecular Weight": 210.30700000000002,
"QED": 0.7708016685604278
} | C8H8N3S2- | ['[8*]CC', '[14*]c1sccc1[16*]', '[14*]c1nnc([S-])[nH]1'] | [['[8*]CC', '[14*]c1sccc1[16*]', ['8', '16']], ['[14*]c1sccc1[16*]', '[14*]c1nnc([S-])[nH]1', ['14', '14']]] |
CCCC(=O)c1cc(OC)c(OC)cc1Br | {
"ESOL (logS)": -7.295281600000001,
"LogP": 3.4491000000000023,
"Molecular Weight": 287.15299999999996,
"QED": 0.7780393225101355
} | C12H15BrO3 | ['[6*]C(=O)CCC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[6*]C(=O)CCC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['6', '16']]] |
O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(-c2cnc3ccccc3n2)c1 | {
"ESOL (logS)": -8.409040000000001,
"LogP": 4.020800000000001,
"Molecular Weight": 451.28000000000014,
"QED": 0.4779399556523018
} | C21H15BrN4O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cnc2ccccc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']], ['[14*]c1cnc2ccccc2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(c1cccs1)N1CC(C(=O)N2CCC(O)CC2)C1 | {
"ESOL (logS)": -3.3212732000000003,
"LogP": 0.8034000000000001,
"Molecular Weight": 294.3760000000001,
"QED": 0.8776029877225767
} | C14H18N2O3S | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
CCCCCNC(=O)c1cc2cc(CCl)ccc2oc1=O | {
"ESOL (logS)": -8.098851400000001,
"LogP": 3.451800000000002,
"Molecular Weight": 307.7770000000001,
"QED": 0.5049612133663329
} | C16H18ClNO3 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2oc(=O)c([16*])cc2c1', '[8*]CCl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['6', '16']], ['[8*]CCl', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['8', '16']]] |
COC(=O)c1sccc1Nc1ccc(F)cc1N | {
"ESOL (logS)": -5.1387894,
"LogP": 2.9996,
"Molecular Weight": 266.297,
"QED": 0.661819412591105
} | C12H11FN2O2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1N'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']]] |
CN(Cc1ccccc1)C(=S)NC[C@@H]1CCCO1 | {
"ESOL (logS)": -5.6095398,
"LogP": 2.1719,
"Molecular Weight": 264.39399999999995,
"QED": 0.8424857355952492
} | C14H20N2OS | ['[5*]NC(=S)N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[4*]C[8*]', '[5*]NC(=S)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC)c(C(=O)NCCC(=O)N2CCCC2)c1 | {
"ESOL (logS)": -6.7604874,
"LogP": 1.4460999999999995,
"Molecular Weight": 306.3620000000001,
"QED": 0.8634758633205025
} | C16H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC1CCCCN1c1ncnc2ccccc12.Cl | {
"ESOL (logS)": -4.178538400000002,
"LogP": 3.430400000000003,
"Molecular Weight": 263.772,
"QED": 0.7893588627671723
} | C14H18ClN3 | ['[5*]N1CCCCC1C', '[14*]c1ncnc2ccccc12', 'Cl'] | [['[5*]N1CCCCC1C', '[14*]c1ncnc2ccccc12', ['5', '14']]] |
CCc1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -6.938045000000002,
"LogP": 2.9621000000000013,
"Molecular Weight": 300.31000000000006,
"QED": 0.627451731917046
} | C17H16O5 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-n2cnnc2SCC(=O)NC2CC2)cc1 | {
"ESOL (logS)": -6.742483,
"LogP": 1.6465999999999998,
"Molecular Weight": 304.37500000000006,
"QED": 0.8218148824178845
} | C14H16N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CCC(C)C(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 | {
"ESOL (logS)": -9.367577,
"LogP": 3.886400000000002,
"Molecular Weight": 391.4750000000002,
"QED": 0.5659305244035313
} | C22H25N5O2 | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16'... |
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1 | {
"ESOL (logS)": -8.100595000000002,
"LogP": 1.5568999999999997,
"Molecular Weight": 402.5400000000003,
"QED": 0.6575651777597211
} | C21H28N3O3S+ | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*][NH+]1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]... |
COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1 | {
"ESOL (logS)": -9.055858600000004,
"LogP": 4.868400000000005,
"Molecular Weight": 437.5430000000001,
"QED": 0.4469831672795883
} | C28H27N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccc([16*])c1', ['14',... |
CCC(Cc1ccccc1)NC(=O)C1=C(C)C(=O)OC12CCC(C)CC2 | {
"ESOL (logS)": -7.966006600000003,
"LogP": 3.946100000000003,
"Molecular Weight": 355.4780000000002,
"QED": 0.8139341026687203
} | C22H29NO3 | ['[4*]C(C[8*])CC', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C1=C(C)C(=O)OC12CCC(C)CC2'] | [['[1*]C(=O)C1=C(C)C(=O)OC12CCC(C)CC2', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
Cn1ccnc1C(NC(=O)c1ccc2[nH]cnc2c1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.4316748000000015,
"LogP": 2.954900000000001,
"Molecular Weight": 349.3690000000001,
"QED": 0.5947109580768141
} | C19H16FN5O | ['[14*]c1nccn1C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1n[nH]c(-c2ccc(C(=O)NCCOc3ccc(C#N)cc3)cc2)n1 | {
"ESOL (logS)": -7.521921599999999,
"LogP": 2.4606000000000003,
"Molecular Weight": 347.378,
"QED": 0.6667075944143432
} | C19H17N5O2 | ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1n[nH]c2cc(NC(=O)CCN3C(=O)COc4ccccc43)ccc12 | {
"ESOL (logS)": -6.2304212,
"LogP": 2.6255200000000007,
"Molecular Weight": 350.378,
"QED": 0.7571307162755532
} | C19H18N4O3 | ['[16*]c1ccc2c(C)n[nH]c2c1', '[5*]N[5*]', '[1*]C(=O)CCN1C(=O)COc2ccccc21'] | [['[1*]C(=O)CCN1C(=O)COc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(C)n[nH]c2c1', ['5', '16']]] |
CCc1ccc(NC(=O)c2cc3c([nH]c2=O)CC(C)CC3=O)cc1 | {
"ESOL (logS)": -5.6025540000000005,
"LogP": 2.954600000000001,
"Molecular Weight": 324.38000000000005,
"QED": 0.9108004971071259
} | C19H20N2O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CC(C)CC2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CC(C)CC2=O', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 | {
"ESOL (logS)": -6.816111000000004,
"LogP": 3.2685200000000023,
"Molecular Weight": 379.5070000000003,
"QED": 0.8841400352843881
} | C17H21N3O3S2 | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CC(C)CNC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1 | {
"ESOL (logS)": -7.5204606,
"LogP": 2.2678000000000003,
"Molecular Weight": 345.44300000000004,
"QED": 0.8300334820353625
} | C19H27N3O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[10*]N1CC(... |
Cc1ccc(-c2ncco2)cc1NC(=O)N(CC1CCOC1)C1CC1 | {
"ESOL (logS)": -7.646924800000003,
"LogP": 3.682820000000003,
"Molecular Weight": 341.41100000000023,
"QED": 0.9006085097824178
} | C19H23N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[15*]C1CC1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[14*]c1ncco1', '[16*]c1ccc(C)c... |
CCOCCCNC(=O)N1CCC(c2nc(C)no2)CC1 | {
"ESOL (logS)": -6.7884808,
"LogP": 1.6936200000000003,
"Molecular Weight": 296.3710000000001,
"QED": 0.8080260148825729
} | C14H24N4O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc(C)no1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
O[C@@H]1CN(c2noc(C3CC3)n2)CC[C@H]1c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.920173400000001,
"LogP": 3.455000000000002,
"Molecular Weight": 335.40700000000004,
"QED": 0.7941041182951217
} | C20H21N3O2 | ['[5*]N1CC[C@@H]([15*])[C@H](O)C1', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[16*]c1ccc2ccccc2c1'] | [['[5*]N1CC[C@@H]([15*])[C@H](O)C1', '[14*]c1noc([14*])n1', ['5', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[5*]N1CC[C@@H]([15*])[C@H](O)C1', '[16*]c1ccc2ccccc2c1', ['15', '16']]] |
Cc1ccc2oc(C(=O)N(C)c3ccccc3S(C)(=O)=O)cc2c1 | {
"ESOL (logS)": -6.0805364000000015,
"LogP": 3.4213200000000024,
"Molecular Weight": 343.4040000000001,
"QED": 0.7306320963401002
} | C18H17NO4S | ['[14*]c1cc2cc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2o1', ['6', '14']]] |
Nc1cnc(-c2ccc(-c3cccnc3OCCO)cc2F)cn1 | {
"ESOL (logS)": -6.4829922,
"LogP": 2.298,
"Molecular Weight": 326.33099999999996,
"QED": 0.7469675927861162
} | C17H15FN4O2 | ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1', '[14*]c1ncccc1[16*]', ['16', '16']]] |
CCCCCC#Cc1cn(CCC(CO)CO)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.433302599999999,
"LogP": 0.45929999999999993,
"Molecular Weight": 308.378,
"QED": 0.48009430862461544
} | C16H24N2O4 | ['[9*]n1cc(C#CCCCCC)c(=O)[nH]c1=O', '[8*]CCC(CO)CO'] | [['[8*]CCC(CO)CO', '[9*]n1cc(C#CCCCCC)c(=O)[nH]c1=O', ['8', '9']]] |
Cc1nc(N)c(-c2ccccc2Cl)c(C(F)(F)F)n1 | {
"ESOL (logS)": -4.434611,
"LogP": 3.7064200000000014,
"Molecular Weight": 287.67199999999997,
"QED": 0.8697418972804472
} | C12H9ClF3N3 | ['[14*]c1nc(C)nc(N)c1[16*]', '[16*]c1ccccc1Cl', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1nc(C)nc(N)c1[16*]', ['8', '14']], ['[14*]c1nc(C)nc(N)c1[16*]', '[16*]c1ccccc1Cl', ['16', '16']]] |
CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O | {
"ESOL (logS)": -5.614176799999999,
"LogP": -0.06060000000000004,
"Molecular Weight": 317.15400000000005,
"QED": 0.6475493724583855
} | C15H20BN3O4 | ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2ncccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ncccc2c1=O', ['8', '9']]] |
N#Cc1ccccc1CN1CCC(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CC1 | {
"ESOL (logS)": -12.007524600000004,
"LogP": 7.506280000000006,
"Molecular Weight": 547.511,
"QED": 0.27137788016403774
} | C29H24Cl2N4OS | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(Cl)cc1', ['14', '16']... |
COc1cc([C@H]2CC(=O)[C@H]3C(=Nc4ncnn4[C@H]3c3ccc(C)cc3)C2)cc(OC)c1OC | {
"ESOL (logS)": -8.332297000000004,
"LogP": 4.050720000000004,
"Molecular Weight": 446.5070000000003,
"QED": 0.5875898164588826
} | C25H26N4O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[15*][C@H]1CC(=O)[C@H]2C(=Nc3ncnn3[C@H]2c2ccc(C)cc2)C1', '[3*]OC', '[3*]OC'] | [['[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']], ['[15*][C@H]1CC(=O)[C@H]2C(=Nc3ncnn3[C@H]2c2ccc(C)cc2)C1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['15', '16']]] |
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)Cc6cc7cc(Cl)ccc7nc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C | {
"ESOL (logS)": -10.018126800000003,
"LogP": 9.6441,
"Molecular Weight": 574.2490000000004,
"QED": 0.3453686826937968
} | C37H48ClNO2 | ['[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cc6cc(Cl)ccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cc6cc(Cl)ccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
COc1ccc(Oc2cccc3c2S(=O)(=O)N(C2CC2)CC(COCc2ccccc2)O3)cc1 | {
"ESOL (logS)": -11.259326000000005,
"LogP": 4.618400000000003,
"Molecular Weight": 481.57000000000033,
"QED": 0.46754166303094064
} | C26H27NO6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC([13*])Oc2cccc([16*])c2S1(=O)=O', '[15*]C1CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[5*]N1CC([13*])Oc2cccc([16*])c2S1(=O)=O', ['3', '16']], ['[5*]N1CC([13*])Oc2cccc([16*])c2S1(=O)=O', '[15*]C1CC1', ['5', '15... |
COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C | {
"ESOL (logS)": -27.038726800000003,
"LogP": 5.0774800000000075,
"Molecular Weight": 1023.2120000000001,
"QED": 0.03411793967190496
} | C51H83N4O15P | ['[3*]OC', '[1*]C(=O)[C@@H](O)[C@@H](O)[C@@H]([4*])C[4*]', '[5*]N[5*]', '[4*][C@H](C)C[C@@H]([8*])C', '[7*]=Cc1coc([14*])n1', '[7*]=CC[8*]', '[13*][C@@H]1O[C@]2(C[C@@H](O)[C@@H]1C)O[C@H]([13*])[C@H]([15*])C2(C)C', '[4*][C@H]([8*])C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=[7*]', '[7*]=C(C)C(=[7*])C', '[7*]=CC=[7*]', '[7*]=CC(=... | [['[1*]C(=O)[C@@H](O)[C@@H](O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@@H](O)[C@@H](O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]OC', '[4*][C@H]([8*])C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=[7*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[13*][C@@H]1O[C@]2(C[C@@H](O)[C@@H]1C)O[C@H]([13*])[C@H]([15*])C2(C)C'... |
COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(CNS(C)(=O)=O)CC2)n1 | {
"ESOL (logS)": -9.502276600000002,
"LogP": 1.7589,
"Molecular Weight": 552.6080000000003,
"QED": 0.44157631446758794
} | C23H30F2N8O4S | ['[3*]OC', '[9*]n1c([14*])nc2c([16*])cccc21', '[8*]C(F)F', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[9*]n1c([14*])nc2c([16*])cccc21', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)F', '[9*]n1c([14*])nc2c([16*])c... |
O=S(=O)(c1cccc(Cl)c1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21 | {
"ESOL (logS)": -11.124526400000004,
"LogP": 6.2496000000000045,
"Molecular Weight": 543.4320000000001,
"QED": 0.26526283759647545
} | C25H20Cl2N4O4S | ['[12*]S(=O)(=O)c1cccc(Cl)c1', '[5*]N1CCCc2ccc([16*])cc21', '[3*]O[3*]', '[14*]c1cc([16*])cc(Cl)n1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[3*]O[3*]', '[14*]c1cc([16*])cc(Cl)n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCCc2ccc([16*])cc21', ['3', '16']], ['[5*]N1CCCc2ccc([16*])cc21', '[12*]S(=O)(=O)c1cccc(Cl)c1', ['5', '12']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[14*]c1cc([16*])cc(Cl)n1', ['14', '16']]] |
C[C@@H]1CN(C[C@@H]2CCC[NH+]2Cc2ccc(-n3cncn3)cc2)C[C@@H](C)O1 | {
"ESOL (logS)": -5.936256800000002,
"LogP": 0.923800000000002,
"Molecular Weight": 356.4940000000001,
"QED": 0.8656836444574898
} | C20H30N5O+ | ['[5*]N1C[C@@H](C)O[C@H](C)C1', '[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N1C[C@@H](C)O[C@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cc(-c2nc(CNCCCCCCNCc3cc4c5ccccc5n(CCCc5ccccc5)c4c(-c4cc(OC)c(OC)c(OC)c4)n3)cc3c4ccccc4n(CCCc4ccccc4)c23)cc(OC)c1OC | {
"ESOL (logS)": -34.06063759999998,
"LogP": 13.783399999999974,
"Molecular Weight": 1045.3379999999995,
"QED": 0.04825574695194716
} | C66H72N6O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[9*]n1c2ccccc2c2cc([14*])nc([14*])c21', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c2ccccc2c2cc([14*])nc([14*])c21', '[8*]CCC[8*]', '[16*]c1ccccc1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[8*]CCC[8*]', '[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']], ['[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']], ['[3... |
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C | {
"ESOL (logS)": -10.790966800000003,
"LogP": 5.051900000000004,
"Molecular Weight": 491.9790000000002,
"QED": 0.39039455248877647
} | C26H26ClN5O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C... |
O=C1COC(c2cccs2)(c2cccs2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1 | {
"ESOL (logS)": -8.670681600000002,
"LogP": 6.5297000000000045,
"Molecular Weight": 455.96300000000014,
"QED": 0.3811021730346842
} | C23H15ClFNO2S2 | ['[16*]c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2', '[16*]c1ccc(F)c(Cl)c1'] | [['[16*]c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2', '[16*]c1ccc(F)c(Cl)c1', ['16', '16']]] |
CC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCOCC3)c2CO1 | {
"ESOL (logS)": -6.228080200000003,
"LogP": 2.646960000000001,
"Molecular Weight": 358.46700000000027,
"QED": 0.6042486971379345
} | C18H22N4O2S | ['[14*]c1nc([14*])c2c(c1C#N)CC(C)(C)OC2', '[11*]S[11*]', '[4*]CCC#N', '[5*]N1CCOCC1'] | [['[4*]CCC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2c(c1C#N)CC(C)(C)OC2', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c2c(c1C#N)CC(C)(C)OC2', ['11', '14']]] |
CC1CCN(c2c(NCc3ccc(C(=O)N(C)C4CCCCC4)cc3)c(=O)c2=O)CC1 | {
"ESOL (logS)": -8.737544400000004,
"LogP": 3.535700000000002,
"Molecular Weight": 423.55700000000036,
"QED": 0.72002218613936
} | C25H33N3O3 | ['[5*]N1CCC(C)CC1', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*... |
COc1cc2c(cc1NC(=O)COc1ccccc1OC)oc1ccccc12 | {
"ESOL (logS)": -9.134896200000004,
"LogP": 4.620700000000004,
"Molecular Weight": 377.39600000000013,
"QED": 0.5308735761334632
} | C22H19NO5 | ['[3*]OC', '[16*]c1cc2oc3ccccc3c2cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc2oc3ccccc3c2cc1[16*]', ['5', '16']]] |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 | {
"ESOL (logS)": -5.722674000000002,
"LogP": 0.0012999999999993017,
"Molecular Weight": 543.5250000000003,
"QED": 0.23526258168565614
} | C27H29NO11 | ['[3*]OC', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[6*]C(=O)CO', '[13*][C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1'] | [['[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*][C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]OC', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '16']], ['[6*]C(=O)CO', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O... |
O=C(O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -5.940940800000001,
"LogP": 2.4986000000000006,
"Molecular Weight": 295.29400000000004,
"QED": 0.8793618712015379
} | C17H13NO4 | ['[8*]C([8*])CC(=O)O', '[16*]c1ccccc1', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[8*]C([8*])CC(=O)O', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]C([8*])CC(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)n1cnnc1C1CCCN(S(=O)(=O)CCCC#N)C1 | {
"ESOL (logS)": -6.955063000000001,
"LogP": 1.6719800000000002,
"Molecular Weight": 325.4380000000001,
"QED": 0.7418854264116495
} | C14H23N5O2S | ['[8*]C(C)C', '[9*]n1cnnc1[14*]', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CCCC#N'] | [['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CCCC#N', ['5', '12']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[9*]n1cnnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
C#CCN1CCN(C(=O)NCCOc2c(C)cccc2C)CC1 | {
"ESOL (logS)": -6.2664486,
"LogP": 1.6426399999999997,
"Molecular Weight": 315.4170000000001,
"QED": 0.6635888555599678
} | C18H25N3O2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CO[C@@H]1C=C2C3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CCC3C(C)(C)C(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]12 | {
"ESOL (logS)": -11.42233340000001,
"LogP": 0.23720000000000807,
"Molecular Weight": 959.1770000000007,
"QED": 0.10331518496699847
} | C49H82O18 | ['[3*]OC', '[15*]C1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2[C@H]([15*])C=C2C4CC(C)(C)CC[C@]4([15*])[C@@H](O)C[C@]23C)C1(C)C', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)... | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[15*]C1CC[C@@]2(C)C(CC[C... |
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncccn1 | {
"ESOL (logS)": -8.6177764,
"LogP": 2.3906,
"Molecular Weight": 422.53200000000004,
"QED": 0.5398787850069123
} | C18H22N4O4S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]... |
Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1 | {
"ESOL (logS)": -4.9717236,
"LogP": 2.40662,
"Molecular Weight": 278.315,
"QED": 0.590533466285654
} | C16H14N4O | ['[14*]c1c(C)nc2ccccn12', '[6*]C(=O)N/N=C/c1ccccc1'] | [['[6*]C(=O)N/N=C/c1ccccc1', '[14*]c1c(C)nc2ccccn12', ['6', '14']]] |
COCC(C)NC(=O)CN1CCN(c2ccc(C(C)C)cc2)C1=O | {
"ESOL (logS)": -8.2112314,
"LogP": 2.2031,
"Molecular Weight": 333.4320000000001,
"QED": 0.8319945037368891
} | C18H27N3O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1 | {
"ESOL (logS)": -10.088541200000005,
"LogP": 5.971920000000006,
"Molecular Weight": 502.6180000000002,
"QED": 0.29707484959066344
} | C32H30N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1cc([14*])nc1[14*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc2ccccc2c1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nc1[14*]', ['6', '14']], ['[9*]n1cc([14*])nc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1cc([14*])nc1[14*]', '[16... |
O=C(Nc1nncs1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.0156534,
"LogP": 2.4438000000000004,
"Molecular Weight": 239.687,
"QED": 0.8758986073556162
} | C9H6ClN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1cccc(CNC(=O)CCCN2C(=O)CCn3nc(C)cc32)c1 | {
"ESOL (logS)": -7.5305886,
"LogP": 2.33324,
"Molecular Weight": 340.427,
"QED": 0.8775119050105874
} | C19H24N4O2 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCCN1C(=O)CCn2nc(C)cc21'] | [['[1*]C(=O)CCCN1C(=O)CCn2nc(C)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cc1ccsc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 | {
"ESOL (logS)": -8.403736600000002,
"LogP": 4.564720000000003,
"Molecular Weight": 373.8650000000001,
"QED": 0.6571284236725101
} | C18H16ClN3O2S | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N | {
"ESOL (logS)": -5.4328459,
"LogP": 3.0129100000000006,
"Molecular Weight": 312.37300000000005,
"QED": 0.8599251553283509
} | C17H20N4O2 | ['[8*]CCCC', '[13*]C1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N'] | [['[8*]CCCC', '[13*]C1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N', ['8', '13']]] |
C#CCNC(C)(Cc1ccccc1OC)C(=O)OC | {
"ESOL (logS)": -6.447276199999999,
"LogP": 1.3921999999999999,
"Molecular Weight": 261.32099999999997,
"QED": 0.6208059788187895
} | C15H19NO3 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C([4*])(C)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])(C)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCc1cc(C[C@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@H]([C@@H](O)CC(N)=O)NC2=O)ccc1O | {
"ESOL (logS)": -19.111400999999994,
"LogP": -1.5882000000000014,
"Molecular Weight": 1061.2849999999996,
"QED": 0.061788353712834684
} | C52H84N8O15 | ['[8*]CC', '[16*]c1ccc(O)c([16*])c1', '[8*]C[C@@H]([8*])O', '[13*][C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([13*])NC(=O)[C@H]([15*])C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([13*])NC1=O', '[8*][C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)CCCCCCCCC(C)CC(C)CC', '[8*][C@@H](O)CC(N)=O'] | [['[1*]C(=O)CCCCCCCCC(C)CC(C)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([13*])NC(=O)[C@H]([15*])C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([13*])NC1=O', ['5', '15']], ['[8*]C[C@@H]([8*])O', '[13*][C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([13*])NC(=O)[C@H]([15*]... |
CCC(=O)N1CCC(c2nnc(Cc3ccc(OC)cc3)s2)CC1 | {
"ESOL (logS)": -7.401606600000002,
"LogP": 3.2535000000000025,
"Molecular Weight": 345.4680000000001,
"QED": 0.8345763777143516
} | C18H23N3O2S | ['[1*]C(=O)CC', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc(C(C)OC(=O)CCc2c(C)noc2C)cc1F | {
"ESOL (logS)": -8.258325800000001,
"LogP": 3.676140000000003,
"Molecular Weight": 321.348,
"QED": 0.7596136077312785
} | C17H20FNO4 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Nc1cccc(CN2C(=O)COc3ccccc32)c1 | {
"ESOL (logS)": -4.0150638,
"LogP": 2.1944,
"Molecular Weight": 254.28900000000002,
"QED": 0.8357406674950231
} | C15H14N2O2 | ['[16*]c1cccc(N)c1', '[8*]CN1C(=O)COc2ccccc21'] | [['[8*]CN1C(=O)COc2ccccc21', '[16*]c1cccc(N)c1', ['8', '16']]] |
O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 | {
"ESOL (logS)": -7.182893000000003,
"LogP": 4.234100000000002,
"Molecular Weight": 470.55000000000024,
"QED": 0.578055411765475
} | C27H22N2O4S | ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[15*][C@@H]1[C@H]2CSCN2[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[15*][C@@H]1[C@H]2CSCN2[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[15*]', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[15*][C@@H]1[C@H]2CSCN2[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(N)=S | {
"ESOL (logS)": -5.9777384,
"LogP": 2.5311,
"Molecular Weight": 319.21700000000004,
"QED": 0.4525608193668716
} | C11H12Cl2N4OS | ['[1*]C(=O)C/C(C)=N/NC(N)=S', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C/C(C)=N/NC(N)=S', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
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