PC-Compounds ::= { { id { id cid 70588576 }, 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 }, element { na, o, o, o, o, o, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 22, 19, 23, 12, 24, 40, 24, 9, 10, 12, 15, 16, 17, 13, 25, 14, 26, 13, 14, 18, 27, 28, 18, 29, 20, 30, 21, 31, 32, 20, 21, 33, 34, 24, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 29, right 18, rtop 32, rbottom 12, 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 }, conformers { { x { { 86822, 10, -4 }, { 1732, 10, -3 }, { 60622, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 51962, 10, -4 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 866, 10, -3 }, { 60622, 10, -4 }, { 866, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 20611, 10, -4 }, { 29272, 10, -4 }, { 43301, 10, -4 }, { 3135, 10, -3 }, { 43301, 10, -4 }, { 57331, 10, -4 }, { 654, 10, -3 }, { 2554, 10, -4 }, { 66822, 10, -4 }, { 60622, 10, -4 }, { 54422, 10, -4 }, { 0, 10, 0 } }, y { { 562, 10, -2 }, { 262, 10, -2 }, { 1012, 10, -2 }, { 712, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 562, 10, -2 }, { 862, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 962, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 212, 10, -2 }, { 1112, 10, -2 }, { 112, 10, -2 }, { 543, 10, -2 }, { 543, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 843, 10, -2 }, { 993, 10, -2 }, { 75, 10, -1 }, { 681, 10, -2 }, { 1074, 10, -2 }, { 831, 10, -2 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 1112, 10, -2 }, { 1174, 10, -2 }, { 1112, 10, -2 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 11, 11, 16, 17, 19, 19 }, aid2 { 9, 10, 16, 17, 13, 14, 13, 14, 20, 21, 20, 21 } } } } } }, 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 { 415, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 7 }, { 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 '00000371E07838200000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E800006008802A0D208020208002420 000888014608C80D263284351E823920A4C0110BA98788CC80CE20000000000000004000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16O5.Na/c1-22-15-7-2-13(3-8-15)4-11-17(19)14- 5-9-16(10-6-14)23-12-18(20)21;/h2-11H,12H2,1H3,(H,20,21);/b11-4+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LGWGLTSMPGQZON-SODSUQDMSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.08954289" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16NaO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.3" }, { 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=CC(=O)C2=CC=C(C=C2)OCC(=O)O.[Na]" }, { 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=C/C(=O)C2=CC=C(C=C2)OCC(=O)O.[Na]" }, { 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 { 728, 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 "335.08954289" } }, count { heavy-atom 24, 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 2, tautomers -1 } } }