PC-Compounds ::= { { id { id cid 6885082 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 19, 20, 22, 22, 22 }, aid2 { 8, 9, 10, 22, 21, 36, 21, 6, 37, 20, 8, 11, 12, 23, 24, 10, 13, 15, 17, 25, 18, 26, 19, 27, 15, 19, 20, 28, 17, 18, 21, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 20, rtop 14, rbottom 32, parity same, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 63301, 10, -4 }, { 6001, 10, -3 } }, y { { 95, 10, -3 }, { -905, 10, -3 }, { 5095, 10, -3 }, { 5095, 10, -3 }, { -5405, 10, -3 }, { -4405, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { -1405, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { -1405, 10, -3 }, { -2905, 10, -3 }, { -2405, 10, -3 }, { 3595, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { -2405, 10, -3 }, { -3905, 10, -3 }, { 4595, 10, -3 }, { -1405, 10, -3 }, { 124, 10, -4 }, { 7027, 10, -4 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { -1095, 10, -3 }, { -2715, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { -2715, 10, -3 }, { -4215, 10, -3 }, { -8681, 10, -4 }, { -1715, 10, -3 }, { -19419, 10, -4 }, { 5715, 10, -3 }, { -5715, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 10, 11, 12, 13, 14, 14, 16, 16 }, aid2 { 11, 12, 10, 13, 15, 17, 18, 19, 15, 19, 17, 18 } } } } } }, 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 { 379, 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 6 }, { 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 2 }, { 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 6 }, { 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 '00000371C07A38000000000000000000000000000000000000003060 00000000000000014000001E00040800000C04E19806320E80100600A80230F308000208002420 000888012688D80D26B284351A827922A4C0110AB98788C8308E6000010000004000C000020000 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 "4-[[4-[(E)-hydroxyiminomethyl]-2-methoxy-phenoxy]methyl]be nzoic acid" }, { 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 "4-[[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]ben zoic acid" }, { 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 "4-[[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]met hyl]benzoic 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 "4-[[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]ben zoic 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 "4-[[4-[(E)-hydroxyiminomethyl]-2-methoxy-phenoxy]methyl]be nzoic 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 "4-[[4-[(E)-hydroximinomethyl]-2-methoxy-phenoxy]methyl]ben zoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H15NO5/c1-21-15-8-12(9-17-20)4-7-14(15)22-10-1 1-2-5-13(6-3-11)16(18)19/h2-9,20H,10H2,1H3,(H,18,19)/b17-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VUMURMIANPQZCK-RQZCQDPDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 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 "301.09502258" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H15NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)C(=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 "COC1=C(C=CC(=C1)/C=N/O)OCC2=CC=C(C=C2)C(=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 { 884, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.09502258" } }, 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 } } }