PC-Compounds ::= { { id { id cid 71020546 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 9, 11, 18, 16, 17, 18, 23, 39, 23, 12, 13, 11, 24, 25, 14, 15, 16, 26, 27, 14, 28, 15, 29, 30, 31, 17, 21, 19, 20, 32, 22, 23, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 18, lbottom 32, right 20, rtop 23, rbottom 22, 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 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 4269, 10, -3 } }, y { { 405, 10, -3 }, { -1595, 10, -3 }, { 4905, 10, -3 }, { 4405, 10, -3 }, { -3095, 10, -3 }, { -5595, 10, -3 }, { -4095, 10, -3 }, { 1405, 10, -3 }, { -95, 10, -3 }, { 3405, 10, -3 }, { -1095, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 4405, 10, -3 }, { 4905, 10, -3 }, { -2595, 10, -3 }, { -3095, 10, -3 }, { -4095, 10, -3 }, { 5905, 10, -3 }, { -4595, 10, -3 }, { -4595, 10, -3 }, { 4876, 10, -4 }, { -2027, 10, -4 }, { -16776, 10, -4 }, { -9873, 10, -4 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 3215, 10, -3 }, { 3215, 10, -3 }, { -2785, 10, -3 }, { 5905, 10, -3 }, { 6525, 10, -3 }, { 5905, 10, -3 }, { -40581, 10, -4 }, { -4905, 10, -3 }, { -51319, 10, -4 }, { -5905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 12, 13 }, aid2 { 12, 13, 14, 15, 14, 15 } } } } } }, 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 { 499, 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 7 }, { 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 1 }, { 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 9 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A09802320E800006008802A0D208000208002420 000888010608C80D263284351A827920A4C0110AB98788CCA0CE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-methyl-4-oxo-4-[2-[4-(2-oxopropanoyl)phenoxy]ethoxy] but-2-enoic acid" }, { 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 "(Z)-4-[2-[4-(1,2-dioxopropyl)phenoxy]ethoxy]-2-methyl-4-ox o-2-butenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-methyl-4-oxo-4-[2-[4-(2-oxopropanoyl)phenoxy] ethoxy]but-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-methyl-4-oxo-4-[2-[4-(2-oxopropanoyl)phenoxy]ethoxy] but-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-methyl-4-oxidanylidene-4-[2-[4-(2-oxidanylidenepropa noyl)phenoxy]ethoxy]but-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-4-keto-2-methyl-4-[2-(4-pyruvoylphenoxy)ethoxy]but-2-e noic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H16O7/c1-10(16(20)21)9-14(18)23-8-7-22-13-5-3- 12(4-6-13)15(19)11(2)17/h3-6,9H,7-8H2,1-2H3,(H,20,21)/b10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VYFNZSGXKBZQCG-KTKRTIGZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 13, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.08960285" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H16O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CC(=O)OCCOC1=CC=C(C=C1)C(=O)C(=O)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C/C(=C/C(=O)OCCOC1=CC=C(C=C1)C(=O)C(=O)C)/C(=O)O" }, { 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 { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.08960285" } }, count { heavy-atom 23, 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 } } }