PC-Compounds ::= { { id { id cid 117176 }, 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 }, element { 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, 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, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30 }, aid2 { 14, 18, 19, 62, 18, 29, 63, 29, 31, 64, 32, 65, 31, 32, 12, 15, 16, 13, 17, 18, 33, 14, 34, 35, 20, 36, 37, 38, 39, 21, 40, 41, 22, 42, 43, 23, 24, 25, 26, 29, 44, 45, 46, 47, 48, 49, 50, 51, 52, 27, 57, 28, 58, 31, 53, 54, 32, 55, 56, 30, 59, 30, 60, 61 }, order { single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 17, bottom 18, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { 889, 10, -2 }, { 2769, 10, -3 }, { 9756, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 269, 10, -3 }, { 2269, 10, -3 }, { 269, 10, -3 }, { 106221, 10, -4 }, { 8024, 10, -3 }, { 9756, 10, -3 }, { 7158, 10, -3 }, { 9756, 10, -3 }, { 106221, 10, -4 }, { 114881, 10, -4 }, { 8024, 10, -3 }, { 889, 10, -2 }, { 2269, 10, -3 }, { 7158, 10, -3 }, { 114881, 10, -4 }, { 123541, 10, -4 }, { 889, 10, -2 }, { 7158, 10, -3 }, { 1403, 10, -3 }, { 1769, 10, -3 }, { 889, 10, -2 }, { 7158, 10, -3 }, { 3135, 10, -3 }, { 8024, 10, -3 }, { 1403, 10, -3 }, { 769, 10, -3 }, { 8024, 10, -3 }, { 9544, 10, -3 }, { 91455, 10, -4 }, { 65474, 10, -4 }, { 69459, 10, -4 }, { 99681, 10, -4 }, { 103666, 10, -4 }, { 1041, 10, -2 }, { 100115, 10, -4 }, { 110896, 10, -4 }, { 118866, 10, -4 }, { 7778, 10, -3 }, { 7158, 10, -3 }, { 6538, 10, -3 }, { 117981, 10, -4 }, { 12025, 10, -3 }, { 111781, 10, -4 }, { 126641, 10, -4 }, { 128911, 10, -4 }, { 120441, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 23516, 10, -4 }, { 16613, 10, -4 }, { 9427, 10, -3 }, { 6621, 10, -3 }, { 9427, 10, -3 }, { 6621, 10, -3 }, { 8024, 10, -3 }, { 2459, 10, -3 }, { 4538, 10, -3 }, { 0, 10, 0 }, { 579, 10, -3 } }, y { { 512, 10, -2 }, { 3578, 10, -3 }, { 362, 10, -2 }, { 4444, 10, -3 }, { 5944, 10, -3 }, { 2444, 10, -3 }, { 6176, 10, -3 }, { 2444, 10, -3 }, { 4444, 10, -3 }, { 712, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 4444, 10, -3 }, { 512, 10, -2 }, { 862, 10, -2 }, { 712, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 3944, 10, -3 }, { 531, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 4944, 10, -3 }, { 62, 10, -2 }, { 2944, 10, -3 }, { 531, 10, -2 }, { 424, 10, -2 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 6145, 10, -3 }, { 6145, 10, -3 }, { 512, 10, -2 }, { 574, 10, -2 }, { 512, 10, -2 }, { 80831, 10, -4 }, { 893, 10, -2 }, { 91569, 10, -4 }, { 65831, 10, -4 }, { 743, 10, -2 }, { 76569, 10, -4 }, { 45266, 10, -4 }, { 38363, 10, -4 }, { 5522, 10, -3 }, { 59206, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 3041, 10, -3 }, { 4754, 10, -3 }, { 2754, 10, -3 }, { 6713, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 17, 17, 23, 24, 27, 28 }, aid2 { 13, 23, 24, 27, 28, 30, 30 } } } } } }, 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 { 473, 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 10 }, { 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 14 }, { 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 '00000371F07A3C000000000000000000000000000000000000003000 00000000000000010000001E00000800000D44E19806320883000600880220D208020200002000 000888014800880B203680151083600025E001998807CBEEE08E80000000000000000000000000 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-(diethylamino)ethyl 2-phenylbutanoate" }, { 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;2-phenylbutanoic acid 2-(diethylamino)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-(diethylamino)ethyl 2-phenylbutanoate;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-(diethylamino)ethyl 2-phenylbutanoate;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-(diethylamino)ethyl 2-phenylbutanoate;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;2-phenylbutyric acid 2-(diethylamino)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/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18) 19-13-12-17(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3; 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 "VVNURWKSPYZZCI-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 "455.21553163" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H33NO9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.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 "CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.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 { 162, 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 "455.21553163" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }