PC-Compounds ::= { { id { id cid 70587453 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 7, 11, 14, 19, 17, 21, 18, 22, 41, 22, 8, 12, 13, 9, 24, 25, 10, 26, 27, 11, 14, 16, 28, 29, 30, 31, 32, 33, 15, 17, 18, 17, 34, 20, 20, 22, 35, 23, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 87098, 10, -4 }, { 51738, 10, -4 }, { 69338, 10, -4 }, { 51854, 10, -4 }, { 25357, 10, -4 }, { 34075, 10, -4 }, { 87179, 10, -4 }, { 78158, 10, -4 }, { 69178, 10, -4 }, { 69338, 10, -4 }, { 77998, 10, -4 }, { 92212, 10, -4 }, { 97179, 10, -4 }, { 60678, 10, -4 }, { 60678, 10, -4 }, { 77998, 10, -4 }, { 69338, 10, -4 }, { 51738, 10, -4 }, { 42678, 10, -4 }, { 42678, 10, -4 }, { 77998, 10, -4 }, { 34037, 10, -4 }, { 77998, 10, -4 }, { 82131, 10, -4 }, { 74148, 10, -4 }, { 66997, 10, -4 }, { 63086, 10, -4 }, { 97569, 10, -4 }, { 95333, 10, -4 }, { 86855, 10, -4 }, { 97155, 10, -4 }, { 103379, 10, -4 }, { 97202, 10, -4 }, { 83368, 10, -4 }, { 3732, 10, -3 }, { 84104, 10, -4 }, { 80119, 10, -4 }, { 71798, 10, -4 }, { 77998, 10, -4 }, { 84198, 10, -4 }, { 2, 10, 0 } }, y { { 13006, 10, -4 }, { 13284, 10, -4 }, { -17063, 10, -4 }, { -17409, 10, -4 }, { 8212, 10, -4 }, { 23179, 10, -4 }, { 23422, 10, -4 }, { 2863, 10, -3 }, { 23352, 10, -4 }, { 12937, 10, -4 }, { 7937, 10, -4 }, { 32063, 10, -4 }, { 23383, 10, -4 }, { 7937, 10, -4 }, { -2063, 10, -4 }, { -2063, 10, -4 }, { -7063, 10, -4 }, { -7409, 10, -4 }, { 8145, 10, -4 }, { -2271, 10, -4 }, { -22063, 10, -4 }, { 13179, 10, -4 }, { -32063, 10, -4 }, { 3339, 10, -3 }, { 33359, 10, -4 }, { 29156, 10, -4 }, { 22197, 10, -4 }, { 28942, 10, -4 }, { 3742, 10, -3 }, { 35183, 10, -4 }, { 17183, 10, -4 }, { 23359, 10, -4 }, { 29583, 10, -4 }, { -5163, 10, -4 }, { -5392, 10, -4 }, { -23139, 10, -4 }, { -16237, 10, -4 }, { -32063, 10, -4 }, { -38263, 10, -4 }, { -32063, 10, -4 }, { 11333, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 14, 15, 15, 16, 18, 19 }, aid2 { 14, 19, 11, 14, 16, 15, 17, 18, 17, 20, 20 } } } } } }, 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 { 537, 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 6 }, { 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 1 }, { 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 80000000000000910000001A00000800000C44A09802320E800006008802A0D208020208002420 000088014608C80D273684341E823960A5E0150BB98788ECFCCE20000208000800004000041000 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 "5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h]chrom ene-2-carboxylic acid" }, { 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 "5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h][1]be nzopyran-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h]chrom ene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-ethoxy-8,8-dimethyl-4-oxo-9,10-dihydropyrano[2,3-h]chrom ene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-ethoxy-8,8-dimethyl-4-oxidanylidene-9,10-dihydropyrano[2 ,3-h]chromene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-ethoxy-4-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chro mene-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H18O6/c1-4-21-12-8-11-9(5-6-17(2,3)23-11)15-14 (12)10(18)7-13(22-15)16(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DYNUGAOAGQNOED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "318.11033829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C2C(=O)C=C(OC2=C3CCC(OC3=C1)(C)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C2C(=O)C=C(OC2=C3CCC(OC3=C1)(C)C)C(=O)O" }, { 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 { 821, 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 "318.11033829" } }, 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 1, tautomers -1 } } }