PC-Compounds ::= { { id { id cid 11823236 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { o, o, o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 6, 12, 7, 16, 13, 22, 16, 22, 7, 10, 11, 8, 24, 9, 25, 26, 12, 13, 27, 28, 29, 30, 31, 32, 14, 15, 17, 33, 17, 19, 18, 34, 20, 21, 35, 23, 36, 37, 38, 39, 40, 41, 42, 23, 43 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 8, below 24, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 54983, 10, -4 }, { 37282, 10, -4 }, { 72422, 10, -4 }, { 46, 10, -1 }, { 81364, 10, -4 }, { 45923, 10, -4 }, { 45923, 10, -4 }, { 54983, 10, -4 }, { 63923, 10, -4 }, { 35923, 10, -4 }, { 40956, 10, -4 }, { 63923, 10, -4 }, { 72583, 10, -4 }, { 72583, 10, -4 }, { 81243, 10, -4 }, { 3732, 10, -3 }, { 81243, 10, -4 }, { 2868, 10, -3 }, { 90343, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 81403, 10, -4 }, { 90424, 10, -4 }, { 40547, 10, -4 }, { 59029, 10, -4 }, { 51047, 10, -4 }, { 35899, 10, -4 }, { 29723, 10, -4 }, { 35947, 10, -4 }, { 35575, 10, -4 }, { 37877, 10, -4 }, { 46337, 10, -4 }, { 72583, 10, -4 }, { 86613, 10, -4 }, { 23322, 10, -4 }, { 95676, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 95805, 10, -4 } }, y { { -21249, 10, -4 }, { -661, 10, -4 }, { 9513, 10, -4 }, { 14306, 10, -4 }, { 2479, 10, -3 }, { -16111, 10, -4 }, { -5694, 10, -4 }, { -556, 10, -4 }, { -5902, 10, -4 }, { -16149, 10, -4 }, { -2479, 10, -3 }, { -15902, 10, -4 }, { -902, 10, -4 }, { -20902, 10, -4 }, { -5902, 10, -4 }, { 9339, 10, -4 }, { -15902, 10, -4 }, { 14372, 10, -4 }, { -834, 10, -4 }, { 24372, 10, -4 }, { 9406, 10, -4 }, { 1479, 10, -3 }, { 9582, 10, -4 }, { -8784, 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 }, { -19002, 10, -4 }, { 17493, 10, -4 }, { -3996, 10, -4 }, { 24348, 10, -4 }, { 30572, 10, -4 }, { 24396, 10, -4 }, { 14787, 10, -4 }, { 6326, 10, -4 }, { 4024, 10, -4 }, { 12661, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 9, 9, 12, 13, 14, 15, 15, 19, 22 }, aid2 { 13, 22, 2, 12, 13, 14, 15, 17, 17, 19, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 522, 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 5 }, { 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 0 }, { 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 3 }, { 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 '00000371E07838000000000000000000000000000000000000003440 80000000000000910000001A00000000000D54A09802320E80000400880220D208000208002020 000888010608C80D272284311A823A20A5C0150AA987C0E0FC0E20000208000800004000041000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen- 9-yl] 2-methylpropanoate" }, { 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 "2-methylpropanoic acid [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]c hromen-9-yl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen- 9-yl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(9R)-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3- h]chromen-9-yl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methylpropionic acid [(9R)-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-9-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4 )7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PKHNHXIOSSYBJU-CQSZACIVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "316.13107373" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H20O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C" }, { 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 { 618, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.13107373" } }, count { heavy-atom 23, 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 } } }