PC-Compounds ::= { { id { id cid 70702444 }, 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 }, element { cl, o, o, o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 15, 16, 17, 23, 15, 22, 7, 9, 11, 8, 24, 25, 12, 26, 27, 10, 28, 13, 15, 14, 29, 30, 31, 32, 14, 33, 34, 17, 18, 19, 21, 35, 20, 36, 21, 22, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 7404, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 28796, 10, -4 }, { 2481, 10, -3 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 1713, 10, -3 }, { 866, 10, -3 }, { 1093, 10, -3 }, { 5404, 10, -3 }, { 5404, 10, -3 }, { 4538, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 25981, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 47685, 10, -4 }, { 45, 10, -1 }, { 35, 10, -1 }, { 45, 10, -1 }, { 0, 10, 0 }, { 75, 10, -1 }, { 8, 10, 0 }, { 9, 10, 0 }, { 65, 10, -1 }, { 6, 10, 0 }, { 8, 10, 0 }, { 95, 10, -1 }, { 65, 10, -1 }, { 75, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 3, 10, 0 }, { 81077, 10, -4 }, { 74174, 10, -4 }, { 88923, 10, -4 }, { 95826, 10, -4 }, { 619, 10, -2 }, { 862, 10, -2 }, { 100369, 10, -4 }, { 981, 10, -2 }, { 89631, 10, -4 }, { 619, 10, -2 }, { 781, 10, -2 }, { 331, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { 35369, 10, -4 }, { 269, 10, -2 }, { 24631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 10, 11, 13, 16, 16, 17, 18, 19, 20 }, aid2 { 9, 11, 10, 13, 14, 14, 17, 18, 19, 21, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 374, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A38000400000000000000000000000000000000003C40 0000000000000001C000001E00000000000C04E19A063E8E930C1400A80238F7CC008288203522 2008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C79ADD12CE20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-formyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-propyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-formyl-2-methoxyphenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-formyl-2-methoxyphenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-methanoyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-propylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H18NO4.ClH/c1-3-8-18-9-4-5-14(11-18)17(20)22-1 5-7-6-13(12-19)10-16(15)21-2;/h4-7,9-12H,3,8H2,1-2H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GIPYTTDVNQEWKF-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.0924357" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18ClNO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 565, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.0924357" } }, count { heavy-atom 23, 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 } } }