PC-Compounds ::= { { id { id cid 69331028 }, 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 }, element { br, o, o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 19, 19, 19 }, aid2 { 16, 19, 18, 33, 18, 6, 8, 9, 7, 20, 21, 10, 11, 12, 22, 15, 23, 13, 24, 14, 25, 17, 18, 16, 26, 16, 27, 17, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 86822, 10, -4 }, { 60622, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 1732, 10, -3 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 51962, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 60622, 10, -4 }, { 19875, 10, -4 }, { 2386, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 29272, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 54422, 10, -4 }, { 60622, 10, -4 }, { 66822, 10, -4 }, { 3291, 10, -4 } }, y { { 3715, 10, -3 }, { 162, 10, -2 }, { 762, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 162, 10, -2 }, { 312, 10, -2 }, { 612, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 62, 10, -2 }, { 37277, 10, -4 }, { 30374, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 181, 10, -2 }, { 424, 10, -2 }, { 1, 10, 0 }, { 343, 10, -2 }, { 643, 10, -2 }, { 724, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 793, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, aid2 { 8, 9, 10, 11, 12, 15, 13, 14, 17, 16, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 274, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371C07230000010000000000000000000000000000000003C40 0000000000000001C000001E00000800000C04C19A063E8E930C1600A80230F74C008288203522 2008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D1020E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methoxyphenyl)methyl]-3-pyridin-1-iumcarboxylic acid;bromide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-p-anisylpyridin-1-ium-3-carboxylic acid;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H13NO3.BrH/c1-18-13-6-4-11(5-7-13)9-15-8-2-3-1 2(10-15)14(16)17;/h2-8,10H,9H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XMYGQTXWOFPYDE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.01571" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14BrNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O.[Br-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 504, 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 "323.01571" } }, count { heavy-atom 19, 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 } } }