PC-Compounds ::= { { id { id cid 3084655 }, 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 }, element { o, o, o, o, o, 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, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18 }, aid2 { 9, 10, 7, 14, 11, 16, 27, 17, 28, 7, 9, 11, 8, 10, 12, 19, 20, 13, 15, 16, 21, 17, 22, 15, 18, 23, 17, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 55301, 10, -4 }, { 55141, 10, -4 }, { 81663, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 73062, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 64121, 10, -4 }, { 73142, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 64082, 10, -4 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 78523, 10, -4 }, { 70282, 10, -4 }, { 64059, 10, -4 }, { 57882, 10, -4 }, { 20024, 10, -4 }, { 20024, 10, -4 } }, y { { -19626, 10, -4 }, { 1079, 10, -3 }, { -4657, 10, -4 }, { 616, 10, -4 }, { -19867, 10, -4 }, { -4626, 10, -4 }, { 374, 10, -4 }, { -4626, 10, -4 }, { -14626, 10, -4 }, { -14626, 10, -4 }, { 443, 10, -4 }, { 721, 10, -4 }, { -19972, 10, -4 }, { 16067, 10, -4 }, { 10859, 10, -4 }, { -4417, 10, -4 }, { -14834, 10, -4 }, { 26067, 10, -4 }, { -20452, 10, -4 }, { -13549, 10, -4 }, { 6921, 10, -4 }, { -26172, 10, -4 }, { 13938, 10, -4 }, { 26091, 10, -4 }, { 32267, 10, -4 }, { 26043, 10, -4 }, { 6816, 10, -4 }, { -26067, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 8, 8, 10, 11, 12, 13, 14, 16 }, aid2 { 7, 14, 7, 11, 10, 12, 13, 15, 16, 17, 15, 17 } } } } } }, 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 { 45, 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 5 }, { 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 2 }, { 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 0 }, { 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 '00000371C07038000000000000000000000000000000000000003040 80000000000000810000001A00000800000C04A098023206800006008802A05200000208002020 000088010688C80D272686311A827821A5E01509B907C0E03C0E21000108000840004200021000 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 "8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]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 "8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c][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 "8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]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 "8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]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-methyl-8,9-bis(oxidanyl)-5H-pyrano[3,2-c]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 "8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H10O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7( 12)13(8)18-6/h2-4,15-16H,5H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QZZUHPUWIRSQPB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.05282342" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H10O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=O)C2=C(O1)C3=CC(=C(C=C3OC2)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 "CC1=CC(=O)C2=C(O1)C3=CC(=C(C=C3OC2)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 { 76, 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 "246.05282342" } }, count { heavy-atom 18, 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 } } }