PC-Compounds ::= { { id { id cid 5281697 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 8, 9, 11, 28, 15, 29, 16, 30, 10, 21, 31, 8, 10, 11, 14, 12, 13, 13, 15, 17, 18, 22, 16, 23, 16, 19, 24, 20, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 6029, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 60174, 10, -4 }, { 103914, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6935, 10, -3 }, { 6029, 10, -3 }, { 4269, 10, -3 }, { 77991, 10, -4 }, { 6935, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 77953, 10, -4 }, { 86671, 10, -4 }, { 86594, 10, -4 }, { 95312, 10, -4 }, { 95273, 10, -4 }, { 74708, 10, -4 }, { 4269, 10, -3 }, { 72571, 10, -4 }, { 86694, 10, -4 }, { 8657, 10, -3 }, { 100693, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 109295, 10, -4 } }, y { { -9226, 10, -4 }, { 21121, 10, -4 }, { 11121, 10, -4 }, { -8879, 10, -4 }, { 21467, 10, -4 }, { -24221, 10, -4 }, { 6121, 10, -4 }, { -3879, 10, -4 }, { -4087, 10, -4 }, { 11467, 10, -4 }, { 11121, 10, -4 }, { -9121, 10, -4 }, { 6329, 10, -4 }, { -8879, 10, -4 }, { 6121, 10, -4 }, { -3879, 10, -4 }, { -19121, 10, -4 }, { -4154, 10, -4 }, { -24154, 10, -4 }, { -9188, 10, -4 }, { -19187, 10, -4 }, { 945, 10, -3 }, { -15079, 10, -4 }, { -222, 10, -2 }, { 2046, 10, -4 }, { -30354, 10, -4 }, { -6108, 10, -4 }, { 24221, 10, -4 }, { 8021, 10, -4 }, { -15079, 10, -4 }, { -21142, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 9, 10, 11, 12, 12, 14, 15, 17, 18, 19, 20 }, aid2 { 8, 9, 8, 10, 11, 14, 13, 13, 15, 17, 18, 16, 16, 19, 20, 21, 21 } } } } } }, 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 { 439, 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 "2021.10.14" }, value ival 6 }, { 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 4 }, { 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 '00000371C07038000000000000000000000000000000000000003060 80000000000000814000001A00000800000C048098003006800006008802A05200000208002420 000888010688C80D273686351A827961A5E01509B907CAECBCCE21000108000840004200021000 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 "5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one" }, { 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 "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one" }, { 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 "5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one" }, { 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 "5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one" }, { 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-(4-hydroxyphenyl)-5,6,7-tris(oxidanyl)chromen-4-one" }, { 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 "5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11) 6-10(18)14(19)15(13)20/h1-6,16,18-20H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JVXZRQGOGOXCEC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 14, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.04773803" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H10O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O" }, { 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 { 107, 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 "286.04773803" } }, count { heavy-atom 21, 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 1, tautomers -1 } } }