PC-Compounds ::= { { id { id cid 54686376 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 22, 22 }, aid2 { 11, 12, 14, 30, 16, 31, 18, 32, 21, 23, 33, 23, 9, 11, 13, 10, 17, 12, 15, 14, 16, 19, 24, 18, 20, 25, 21, 22, 26, 19, 27, 21, 28, 23, 29 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 9, lbottom 26, right 22, rtop 29, rbottom 23, 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 }, conformers { { x { { 55301, 10, -4 }, { 72785, 10, -4 }, { 37817, 10, -4 }, { 90602, 10, -4 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 55301, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 49932, 10, -4 }, { 87319, 10, -4 }, { 23284, 10, -4 }, { 69331, 10, -4 }, { 78118, 10, -4 }, { 32484, 10, -4 }, { 95984, 10, -4 }, { 72622, 10, -4 } }, y { { -21346, 10, -4 }, { -31692, 10, -4 }, { -31692, 10, -4 }, { -21588, 10, -4 }, { -21588, 10, -4 }, { 28654, 10, -4 }, { 28654, 10, -4 }, { -6346, 10, -4 }, { -1346, 10, -4 }, { -6346, 10, -4 }, { -16346, 10, -4 }, { -16346, 10, -4 }, { -999, 10, -4 }, { -21693, 10, -4 }, { -999, 10, -4 }, { -21693, 10, -4 }, { 8654, 10, -4 }, { -16554, 10, -4 }, { -6138, 10, -4 }, { -6138, 10, -4 }, { -16554, 10, -4 }, { 13654, 10, -4 }, { 23654, 10, -4 }, { 52, 10, -2 }, { 52, 10, -2 }, { 11754, 10, -4 }, { -3017, 10, -4 }, { -3017, 10, -4 }, { 10554, 10, -4 }, { -34854, 10, -4 }, { -34854, 10, -4 }, { -18508, 10, -4 }, { 34854, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 20 }, aid2 { 11, 12, 9, 11, 13, 10, 15, 14, 16, 19, 18, 20, 21, 19, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 683, 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 4 }, { 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 2 }, { 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 '00000371C07838000000000000000000000000000000000000003040 80000000000000810000001A00000800000C04809800300E800006008802A0D208020208002020 000888004688C80D272286301A827823A5C0150BB98780E0BC0E20000108000840004000021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)prop-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 "(E)-3-(3,4,5-trihydroxy-6-oxo-9-xanthenyl)-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)prop-2-en oic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)prop-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 "(E)-3-[3,4,5-tris(oxidanyl)-6-oxidanylidene-xanthen-9-yl]p rop-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 "(E)-3-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)acrylic 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/C16H10O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18) 14(22)16(9)23-15(8)13(10)21/h1-6,17,21-22H,(H,19,20)/b6-3+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HVUVBNCTBKJHHZ-ZZXKWVIFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 7, 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 "314.04265265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H10O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)C=CC(=O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)/C=C/C(=O)O)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 { 124, 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 "314.04265265" } }, 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 } } }