PC-Compounds ::= { { id { id cid 90010 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 23, 18, 25, 26, 32, 73, 35, 74, 35, 36, 75, 37, 76, 36, 37, 27, 28, 29, 13, 14, 17, 18, 15, 38, 39, 16, 40, 41, 16, 42, 43, 44, 45, 19, 20, 21, 46, 22, 47, 24, 48, 24, 49, 25, 50, 51, 52, 53, 54, 27, 55, 56, 57, 58, 30, 59, 60, 31, 61, 62, 63, 64, 65, 66, 67, 68, 33, 34, 35, 36, 69, 70, 37, 71, 72 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 122763, 10, -4 }, { 119162, 10, -4 }, { 10011, 10, -3 }, { 2769, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 269, 10, -3 }, { 2269, 10, -3 }, { 269, 10, -3 }, { 84148, 10, -4 }, { 135635, 10, -4 }, { 145635, 10, -4 }, { 132544, 10, -4 }, { 148725, 10, -4 }, { 140635, 10, -4 }, { 135635, 10, -4 }, { 125853, 10, -4 }, { 144295, 10, -4 }, { 126974, 10, -4 }, { 144295, 10, -4 }, { 126974, 10, -4 }, { 112981, 10, -4 }, { 135635, 10, -4 }, { 109891, 10, -4 }, { 9702, 10, -3 }, { 87238, 10, -4 }, { 74366, 10, -4 }, { 90839, 10, -4 }, { 71276, 10, -4 }, { 87749, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1769, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 769, 10, -3 }, { 144986, 10, -4 }, { 151699, 10, -4 }, { 129444, 10, -4 }, { 12688, 10, -3 }, { 154389, 10, -4 }, { 151825, 10, -4 }, { 144783, 10, -4 }, { 136486, 10, -4 }, { 149664, 10, -4 }, { 121605, 10, -4 }, { 149664, 10, -4 }, { 121605, 10, -4 }, { 106842, 10, -4 }, { 112765, 10, -4 }, { 135635, 10, -4 }, { 116031, 10, -4 }, { 110108, 10, -4 }, { 103159, 10, -4 }, { 97236, 10, -4 }, { 81098, 10, -4 }, { 87022, 10, -4 }, { 68227, 10, -4 }, { 7415, 10, -3 }, { 94656, 10, -4 }, { 96314, 10, -4 }, { 77173, 10, -4 }, { 6936, 10, -3 }, { 6538, 10, -3 }, { 93646, 10, -4 }, { 85833, 10, -4 }, { 81852, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 23516, 10, -4 }, { 16613, 10, -4 }, { 2459, 10, -3 }, { 4538, 10, -3 }, { 0, 10, 0 }, { 579, 10, -3 } }, y { { 4779, 10, -3 }, { 30848, 10, -4 }, { 61458, 10, -4 }, { 42694, 10, -4 }, { 51354, 10, -4 }, { 66354, 10, -4 }, { 31354, 10, -4 }, { 68674, 10, -4 }, { 31354, 10, -4 }, { 51354, 10, -4 }, { 82559, 10, -4 }, { 362, 10, -2 }, { 362, 10, -2 }, { 45711, 10, -4 }, { 45711, 10, -4 }, { 51588, 10, -4 }, { 262, 10, -2 }, { 3828, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 49869, 10, -4 }, { 62, 10, -2 }, { 59379, 10, -4 }, { 70969, 10, -4 }, { 73048, 10, -4 }, { 84638, 10, -4 }, { 8999, 10, -3 }, { 94148, 10, -4 }, { 99501, 10, -4 }, { 51354, 10, -4 }, { 46354, 10, -4 }, { 60014, 10, -4 }, { 56354, 10, -4 }, { 36354, 10, -4 }, { 60014, 10, -4 }, { 30034, 10, -4 }, { 34911, 10, -4 }, { 5108, 10, -3 }, { 43189, 10, -4 }, { 43189, 10, -4 }, { 5108, 10, -3 }, { 56196, 10, -4 }, { 56196, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 49006, 10, -4 }, { 43673, 10, -4 }, { 0, 10, 0 }, { 60242, 10, -4 }, { 65576, 10, -4 }, { 71832, 10, -4 }, { 77165, 10, -4 }, { 72185, 10, -4 }, { 66852, 10, -4 }, { 83775, 10, -4 }, { 78442, 10, -4 }, { 85104, 10, -4 }, { 92901, 10, -4 }, { 96064, 10, -4 }, { 100045, 10, -4 }, { 92232, 10, -4 }, { 101417, 10, -4 }, { 105397, 10, -4 }, { 97585, 10, -4 }, { 5218, 10, -3 }, { 45277, 10, -4 }, { 62134, 10, -4 }, { 6612, 10, -3 }, { 37324, 10, -4 }, { 54454, 10, -4 }, { 34454, 10, -4 }, { 74044, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 19, 20, 21, 22 }, aid2 { 19, 20, 21, 22, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 583, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 16 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07A3C000000000000000000000000000001800000003000 00000000000000010000001E00000800000E44E19806320883000600880220D208020200002000 000888014800880B203680151083600025E0019B8807CBEEE08F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "citric acid;2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroxypropane-1,2,3-tricarboxylic acid;1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-oxidanylpropane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "citric acid;1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19 (22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11 H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AKJDEXBCRLOVTH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.25739644" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H39NO10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O) (C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O) (C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 171, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.25739644" } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }