PC-Compounds ::= { { id { id cid 454895 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 21, 21, 22, 22, 22 }, aid2 { 7, 11, 9, 12, 16, 21, 17, 21, 20, 22, 7, 8, 9, 23, 10, 24, 11, 13, 25, 26, 12, 15, 14, 18, 16, 27, 17, 28, 19, 29, 17, 20, 30, 20, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 10, below 24, parity any, 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 }, conformers { { x { { 62719, 10, -4 }, { 64811, 10, -4 }, { 22123, 10, -4 }, { 28914, 10, -4 }, { 100112, 10, -4 }, { 56151, 10, -4 }, { 64811, 10, -4 }, { 4878, 10, -3 }, { 56151, 10, -4 }, { 73471, 10, -4 }, { 52832, 10, -4 }, { 73471, 10, -4 }, { 38499, 10, -4 }, { 46882, 10, -4 }, { 8241, 10, -3 }, { 32356, 10, -4 }, { 36576, 10, -4 }, { 8241, 10, -3 }, { 91471, 10, -4 }, { 91471, 10, -4 }, { 2, 10, 0 }, { 108792, 10, -4 }, { 50483, 10, -4 }, { 69822, 10, -4 }, { 5403, 10, -3 }, { 50045, 10, -4 }, { 36038, 10, -4 }, { 49474, 10, -4 }, { 82339, 10, -4 }, { 82339, 10, -4 }, { 96828, 10, -4 }, { 14101, 10, -4 }, { 17482, 10, -4 }, { 105712, 10, -4 }, { 114173, 10, -4 }, { 111871, 10, -4 } }, y { { -7339, 10, -4 }, { 22379, 10, -4 }, { -7507, 10, -4 }, { -22725, 10, -4 }, { 2262, 10, -3 }, { 7379, 10, -4 }, { 2379, 10, -4 }, { 708, 10, -4 }, { 17379, 10, -4 }, { 7379, 10, -4 }, { -837, 10, -3 }, { 17379, 10, -4 }, { 194, 10, -3 }, { -16845, 10, -4 }, { 2032, 10, -4 }, { -6395, 10, -4 }, { -15851, 10, -4 }, { 22725, 10, -4 }, { 7171, 10, -4 }, { 17587, 10, -4 }, { -17579, 10, -4 }, { 17654, 10, -4 }, { 9893, 10, -4 }, { -1272, 10, -4 }, { 23205, 10, -4 }, { 16302, 10, -4 }, { 7631, 10, -4 }, { -22477, 10, -4 }, { -4167, 10, -4 }, { 28925, 10, -4 }, { 405, 10, -3 }, { -1567, 10, -3 }, { -23244, 10, -4 }, { 12272, 10, -4 }, { 14574, 10, -4 }, { 23035, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 8, 10, 10, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 9, 1, 11, 13, 12, 15, 14, 18, 16, 17, 19, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 429, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 "2021.05.07" }, value binary '00000371C07838000000000000000000000000000001224000003460 80000000000048914000001A00000000000D14A09803320E800004008002204200000208002020 000888000688881D272284311AA23822A5C0150EA807C0E0FC0EA1000108000840004200021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8. 013,18]icosa-2,4(8),9,13(18),14,16-hexaene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8. 013,18]eicosa-2,4(8),9,13(18),14,16-hexaene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10< /SUP>.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8. 013,18]icosa-2,4(8),9,13(18),14,16-hexaene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8. 013,18]icosa-2,4(8),9,13(18),14,16-hexaene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8. 013,18]eicosa-2,4(8),9,13(18),14,16-hexaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16 (21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YLZYAUCOYZKLMA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "298.08412354" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 462, 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 "298.08412354" } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }