PC-Compounds ::= { { id { id cid 70697070 }, 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 }, element { mg, o, o, o, o, o, c, c, 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, h, h }, charge { { aid 1, value 2 }, { aid 3, value -1 }, { aid 5, value -1 } } }, bonds { aid1 { 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 9, 12, 18, 25, 26, 26, 8, 11, 13, 14, 27, 28, 10, 15, 11, 18, 29, 16, 17, 30, 15, 31, 19, 20, 32, 33, 34, 35, 36, 37, 38, 24, 21, 39, 22, 40, 23, 41, 23, 42, 43, 25, 44, 26 }, order { single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 3, lbottom 10, right 24, rtop 25, rbottom 44, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 36828, 10, -4 }, { 60916, 10, -4 }, { 46577, 10, -4 }, { 34603, 10, -4 }, { 2901, 10, -3 }, { 2, 10, 0 }, { 75916, 10, -4 }, { 80916, 10, -4 }, { 65916, 10, -4 }, { 60916, 10, -4 }, { 65916, 10, -4 }, { 65916, 10, -4 }, { 80916, 10, -4 }, { 90916, 10, -4 }, { 75916, 10, -4 }, { 60916, 10, -4 }, { 75916, 10, -4 }, { 50916, 10, -4 }, { 95916, 10, -4 }, { 95916, 10, -4 }, { 105916, 10, -4 }, { 105916, 10, -4 }, { 110916, 10, -4 }, { 46577, 10, -4 }, { 36828, 10, -4 }, { 2901, 10, -3 }, { 81993, 10, -4 }, { 7509, 10, -3 }, { 62816, 10, -4 }, { 59716, 10, -4 }, { 87116, 10, -4 }, { 79016, 10, -4 }, { 55547, 10, -4 }, { 57816, 10, -4 }, { 66286, 10, -4 }, { 75916, 10, -4 }, { 82116, 10, -4 }, { 75916, 10, -4 }, { 92816, 10, -4 }, { 92816, 10, -4 }, { 109016, 10, -4 }, { 109016, 10, -4 }, { 117116, 10, -4 }, { 50443, 10, -4 } }, y { { -6905, 10, -4 }, { -1299, 10, -3 }, { -468, 10, -3 }, { 25314, 10, -4 }, { -67, 10, -3 }, { 13669, 10, -4 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { -433, 10, -3 }, { -30311, 10, -4 }, { -21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 30311, 10, -4 }, { 1299, 10, -3 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { 1334, 10, -3 }, { 15565, 10, -4 }, { 933, 10, -3 }, { 27756, 10, -4 }, { 23771, 10, -4 }, { 1836, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { -9699, 10, -4 }, { -27211, 10, -4 }, { -3568, 10, -3 }, { -33411, 10, -4 }, { -27851, 10, -4 }, { -21651, 10, -4 }, { -15451, 10, -4 }, { 7621, 10, -4 }, { 3568, 10, -3 }, { 7621, 10, -4 }, { 3568, 10, -3 }, { 21651, 10, -4 }, { 18187, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 10, 13, 14, 14, 19, 20, 21, 22 }, aid2 { 11, 13, 10, 15, 11, 15, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 485, 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 6 }, { 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 '00000371E07838000000200000000000000000000000000000003060 00000000000000014000001A00000000000C14A09802320E800004008802A0D208020208002020 000888014608C80C272284311A823820A5C01108A90780C0E00E20000200000800004000040000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(Z)-4-(5-benzyl-2-isopropoxy-phenyl)-4-oxido-2-o xo-but-3-enoate" }, { 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 "magnesium;(Z)-4-oxido-2-oxo-4-[5-(phenylmethyl)-2-propan-2 -yloxyphenyl]-3-butenoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(Z)-4-(5-benzyl-2-propan-2-yloxyphenyl)-4 -oxido-2-oxobut-3-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(Z)-4-(5-benzyl-2-propan-2-yloxyphenyl)-4-oxido- 2-oxobut-3-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(Z)-4-oxidanidyl-2-oxidanylidene-4-[5-(phenylmet hyl)-2-propan-2-yloxy-phenyl]but-3-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(Z)-4-(5-benzyl-2-isopropoxy-phenyl)-2-keto-4-ox ido-but-3-enoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20O5.Mg/c1-13(2)25-19-9-8-15(10-14-6-4-3-5-7- 14)11-16(19)17(21)12-18(22)20(23)24;/h3-9,11-13,21H,10H2,1-2H3,(H,23,24);/q;+2 /p-2/b17-12-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WVQYTJZTDGTFGU-HBPAQXCTSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.1004654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H18MgO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OC1=C(C=C(C=C1)CC2=CC=CC=C2)C(=CC(=O)C(=O)[O-])[O-].[ Mg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)OC1=C(C=C(C=C1)CC2=CC=CC=C2)/C(=C/C(=O)C(=O)[O-])/[O- ].[Mg+2]" }, { 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 { 895, 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 "362.1004654" } }, count { heavy-atom 26, 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 } } }