PC-Compounds ::= { { id { id cid 759302 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18 }, aid2 { 5, 9, 6, 29, 12, 17, 17, 6, 10, 11, 7, 19, 8, 20, 21, 9, 12, 13, 22, 23, 24, 25, 26, 27, 14, 15, 28, 15, 16, 30, 18, 31, 18, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 7, below 19, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 39061, 10, -4 }, { 21359, 10, -4 }, { 565, 10, -2 }, { 65442, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 39061, 10, -4 }, { 48, 10, -1 }, { 48, 10, -1 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 5666, 10, -3 }, { 5666, 10, -3 }, { 6532, 10, -3 }, { 6532, 10, -3 }, { 7442, 10, -3 }, { 6548, 10, -3 }, { 74501, 10, -4 }, { 30036, 10, -4 }, { 43107, 10, -4 }, { 35124, 10, -4 }, { 19976, 10, -4 }, { 138, 10, -2 }, { 20024, 10, -4 }, { 19652, 10, -4 }, { 21954, 10, -4 }, { 30415, 10, -4 }, { 5666, 10, -3 }, { 21383, 10, -4 }, { 7069, 10, -3 }, { 79754, 10, -4 }, { 79882, 10, -4 } }, y { { -21249, 10, -4 }, { -661, 10, -4 }, { 9513, 10, -4 }, { 2479, 10, -3 }, { -16111, 10, -4 }, { -5694, 10, -4 }, { -556, 10, -4 }, { -5902, 10, -4 }, { -15902, 10, -4 }, { -16149, 10, -4 }, { -2479, 10, -3 }, { -902, 10, -4 }, { -20902, 10, -4 }, { -5902, 10, -4 }, { -15902, 10, -4 }, { -834, 10, -4 }, { 1479, 10, -3 }, { 9582, 10, -4 }, { 506, 10, -4 }, { 4142, 10, -4 }, { 4234, 10, -4 }, { -9949, 10, -4 }, { -16173, 10, -4 }, { -22349, 10, -4 }, { -21711, 10, -4 }, { -30171, 10, -4 }, { -27869, 10, -4 }, { -27102, 10, -4 }, { 5539, 10, -4 }, { -19002, 10, -4 }, { -3996, 10, -4 }, { 12661, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 8, 8, 9, 12, 13, 14, 14, 16, 17 }, aid2 { 12, 17, 2, 9, 12, 13, 14, 15, 15, 16, 18, 18 } } } } } }, 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 { 387, 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 4 }, { 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 1 }, { 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 '00000371C07038000000000000000000000000000000000000003440 80000000000000910000001A00000800000C54A09802320E80000600880220D208000208002020 000888000608C80D372284311A827A20A5C0150BA987C0E0FC0E20000208000800004000041000 100000000000000000'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 "(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chrom en-2-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 "(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h][1]be nzopyran-2-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 "(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3- h]chromen-2-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 "(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chrom en-2-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 "(9R)-8,8-dimethyl-9-oxidanyl-9,10-dihydropyrano[2,3-h]chro men-2-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 "(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chrom en-2-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/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12( 16)17-13(8)9/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UJSHBYQGQRPVNO-LLVKDONJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 19, 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 "246.08920892" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H14O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1([C@@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C" }, { 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 { 558, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.08920892" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }