PC-Compounds ::= { { id { id cid 5280385 }, 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 }, element { o, o, o, o, o, n, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 12, 12, 18, 21, 19, 22, 20, 40, 7, 8, 9, 10, 11, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 13, 15, 36, 15, 16, 17, 37, 19, 38, 18, 39, 20, 20, 41, 42, 43, 44, 45, 46 }, order { single, 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, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 36, right 15, rtop 37, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 81962, 10, -4 }, { 88162, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 55762, 10, -4 }, { 61962, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 } }, y { { 1405, 10, -3 }, { 1405, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { -4595, 10, -3 }, { 3905, 10, -3 }, { 2905, 10, -3 }, { 4905, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { -3595, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { 23224, 10, -4 }, { 30127, 10, -4 }, { 4905, 10, -3 }, { 5525, 10, -3 }, { 4905, 10, -3 }, { 3285, 10, -3 }, { 3905, 10, -3 }, { 4525, 10, -3 }, { 4525, 10, -3 }, { 3905, 10, -3 }, { 3285, 10, -3 }, { 29876, 10, -4 }, { 22973, 10, -4 }, { -405, 10, -3 }, { -285, 10, -3 }, { -1785, 10, -3 }, { -1785, 10, -3 }, { -4905, 10, -3 }, { -25581, 10, -4 }, { -2785, 10, -3 }, { -36319, 10, -4 }, { -36319, 10, -4 }, { -2785, 10, -3 }, { -25581, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 19 }, aid2 { 16, 17, 19, 18, 20, 20 } } } } } }, charge 1, 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 { 363, 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 5 }, { 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 1 }, { 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 8 }, { 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 '00000371E07A38000000000000000000000000000000000000003000 00000000000000010000001E00000800000C04E19806320E83000600880220D208000208002020 000888000E88C80F272286311A83702325C0151BB98780E01C0E20000108000040004000021000 008000000000000000'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 "2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxye thyl-trimethyl-ammonium" }, { 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-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoprop-2-enoxy ]ethyl-trimethylammonium" }, { 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-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoy l]oxyethyl-trimethylazanium" }, { 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-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyet hyl-trimethylazanium" }, { 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-[(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy ethyl-trimethyl-azanium" }, { 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 "2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxyethyl -trimethyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20- 4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HUJXHFRXWWGYQH-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.16544787" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H24NO5+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC" }, { 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 { 65, 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 "310.16544787" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }