PC-Compounds ::= { { id { id cid 68245 }, 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 }, element { cl, o, o, o, o, o, o, o, 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 }, charge { { aid 1, value -1 }, { aid 2, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22 }, aid2 { 10, 11, 13, 29, 15, 30, 19, 31, 21, 32, 22, 33, 23, 34, 11, 14, 15, 12, 13, 16, 17, 18, 14, 24, 20, 19, 25, 22, 26, 21, 27, 20, 28, 23, 23 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double } }, 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 }, conformers { { x { { 60682, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 43198, 10, -4 }, { 25381, 10, -4 }, { 103984, 10, -4 }, { 86663, 10, -4 }, { 103984, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 60682, 10, -4 }, { 43154, 10, -4 }, { 72634, 10, -4 }, { 86663, 10, -4 }, { 28665, 10, -4 }, { 78003, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 }, { 103984, 10, -4 }, { 81294, 10, -4 }, { 103984, 10, -4 } }, y { { -12704, 10, -4 }, { -2704, 10, -4 }, { 17296, 10, -4 }, { 27642, 10, -4 }, { -2945, 10, -4 }, { 2296, 10, -4 }, { -27704, 10, -4 }, { -17704, 10, -4 }, { 12296, 10, -4 }, { 2296, 10, -4 }, { 2296, 10, -4 }, { -2704, 10, -4 }, { 12296, 10, -4 }, { 17296, 10, -4 }, { 17643, 10, -4 }, { -3051, 10, -4 }, { -12704, 10, -4 }, { 2296, 10, -4 }, { 2088, 10, -4 }, { 12504, 10, -4 }, { -2704, 10, -4 }, { -17704, 10, -4 }, { -12704, 10, -4 }, { 23496, 10, -4 }, { -925, 10, -3 }, { -15804, 10, -4 }, { 8496, 10, -4 }, { 15625, 10, -4 }, { 23496, 10, -4 }, { 30804, 10, -4 }, { 134, 10, -4 }, { 8496, 10, -4 }, { -30804, 10, -4 }, { -23904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 9, 10, 11, 12, 12, 13, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 10, 11, 11, 14, 15, 13, 16, 17, 18, 14, 20, 19, 22, 21, 20, 23, 23 } } } } } }, 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 { 38, 10, 1 } }, { 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 7 }, { 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 6 }, { 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 1 }, { 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 '00000371C07038000400000000000000000000000000000000003460 8000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420 000088014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000 108000000000000000'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 "2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride" }, { 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 "2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chl oride" }, { 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 "2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride" }, { 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 "2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride" }, { 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 "2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3,5,7-triol;chl oride" }, { 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 "2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chl oride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4- 7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FFNDMZIBVDSQFI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "338.0193304" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H11ClO7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "338.69" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]" }, { 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 { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "338.0193304" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }