PC-Compounds ::= { { id { id cid 70681518 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 9, 13, 19, 11, 32, 10, 17, 39, 7, 10, 11, 12, 9, 10, 15, 16, 14, 13, 24, 14, 25, 18, 26, 17, 27, 18, 28, 20, 29, 30, 21, 31, 22, 23, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 60682, 10, -4 }, { 95984, 10, -4 }, { 78167, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 78282, 10, -4 }, { 78282, 10, -4 }, { 87343, 10, -4 }, { 87343, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 104663, 10, -4 }, { 113304, 10, -4 }, { 121984, 10, -4 }, { 130625, 10, -4 }, { 122022, 10, -4 }, { 7821, 10, -3 }, { 927, 10, -2 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 108667, 10, -4 }, { 100696, 10, -4 }, { 11328, 10, -3 }, { 835, 10, -2 }, { 127504, 10, -4 }, { 135982, 10, -4 }, { 133745, 10, -4 }, { 128222, 10, -4 }, { 122046, 10, -4 }, { 115822, 10, -4 }, { 2, 10, 0 } }, y { { -16566, 10, -4 }, { -16808, 10, -4 }, { 1378, 10, -3 }, { 13434, 10, -4 }, { -16808, 10, -4 }, { -1566, 10, -4 }, { -11566, 10, -4 }, { -1566, 10, -4 }, { -11566, 10, -4 }, { 3434, 10, -4 }, { 378, 10, -3 }, { -16913, 10, -4 }, { -11775, 10, -4 }, { -1358, 10, -4 }, { 378, 10, -3 }, { -16913, 10, -4 }, { -11775, 10, -4 }, { -1358, 10, -4 }, { -11841, 10, -4 }, { -16875, 10, -4 }, { -11908, 10, -4 }, { -16941, 10, -4 }, { -1908, 10, -4 }, { -23113, 10, -4 }, { 1762, 10, -4 }, { 998, 10, -3 }, { -23113, 10, -4 }, { 1762, 10, -4 }, { -7107, 10, -4 }, { -7077, 10, -4 }, { -23075, 10, -4 }, { 16941, 10, -4 }, { -22299, 10, -4 }, { -20062, 10, -4 }, { -11584, 10, -4 }, { -1932, 10, -4 }, { 4292, 10, -4 }, { -1884, 10, -4 }, { -13729, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 8, 8, 8, 9, 11, 12, 13, 15, 16, 17 }, aid2 { 7, 9, 7, 10, 11, 12, 9, 10, 15, 16, 14, 13, 14, 18, 17, 18 } } } } } }, 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 { 47, 10, 1 } }, { 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 2 }, { 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 '00000371E07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000C04A098023206800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B98788ECECCE20000008000800004000001000 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 "1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthen-9-one" }, { 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 "1,6-dihydroxy-3-(3-methylbut-2-enoxy)-9-xanthenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthen-9-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthen-9-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-methylbut-2-enoxy)-1,6-bis(oxidanyl)xanthen-9-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,6-dihydroxy-3-(3-methylbut-2-enoxy)xanthone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H16O5/c1-10(2)5-6-22-12-8-14(20)17-16(9-12)23- 15-7-11(19)3-4-13(15)18(17)21/h3-5,7-9,19-20H,6H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZKSQDPWNDFBSBM-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 { 43, 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 "312.09977361" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H16O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCOC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3)O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCOC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3)O)O)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 { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.09977361" } }, 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 } } }