PC-Compounds ::= { { id { id cid 6078282 }, 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, 44 }, element { o, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 21, 11, 22, 12, 23, 19, 24, 16, 40, 18, 41, 9, 10, 14, 15, 16, 17, 12, 25, 11, 26, 13, 13, 15, 27, 28, 18, 20, 29, 19, 20, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 27, right 15, rtop 28, rbottom 8, parity opposite, type planar } }, 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, 44 }, conformers { { x { { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 4825, 10, -3 }, { 5672, 10, -3 }, { 5445, 10, -3 } }, y { { 425, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { 475, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { 32869, 10, -4 }, { 244, 10, -2 }, { 22131, 10, -4 }, { -156, 10, -2 }, { -387, 10, -2 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 11, 12, 16, 17, 18, 19 }, aid2 { 9, 10, 16, 17, 12, 11, 13, 13, 18, 20, 19, 20 } } } } } }, 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 6 }, { 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 2 }, { 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 6 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C048098023206800006008002204200000208002020 000888000688880D272286311A80702325C0150BB80780E03C0E20000108000840004000021000 108000000000000000'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 "3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]benzene-1 ,2-diol" }, { 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 "3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene -1,2-diol" }, { 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 "3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl] benzene-1,2-diol" }, { 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 "3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene -1,2-diol" }, { 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 "3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene -1,2-diol" }, { 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 "3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]pyrocatec hol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9- 14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YUSYSJSHVJULID-AATRIKPKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 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 "332.12598835" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=C(C=C1)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)O)O" }, { 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 { 774, 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 "332.12598835" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }