PC-Compounds ::= { { id { id cid 70696711 }, 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, 45, 46, 47, 48, 49 }, element { o, o, o, o, o, o, o, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 23, 11, 24, 13, 25, 16, 26, 21, 27, 18, 40, 17, 10, 11, 12, 13, 17, 18, 14, 15, 19, 28, 20, 16, 29, 16, 30, 19, 22, 31, 21, 32, 22, 33, 34, 35, 36, 37, 38, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 28, right 19, rtop 31, rbottom 17, 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, 45, 46, 47, 48, 49 }, conformers { { x { { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 827, 10, -2 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5755, 10, -3 }, { 5135, 10, -3 }, { 4515, 10, -3 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 2, 10, 0 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 92191, 10, -4 }, { 85991, 10, -4 }, { 79791, 10, -4 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 } }, y { { 35, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { 45, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { 45, 10, -1 }, { -45, 10, -1 }, { 181, 10, -2 }, { 412, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { -5369, 10, -4 }, { -31, 10, -2 }, { 5369, 10, -4 }, { -131, 10, -2 }, { -20369, 10, -4 }, { -181, 10, -2 }, { -9631, 10, -4 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { -39631, 10, -4 }, { -481, 10, -2 }, { -50369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11, 13, 14, 15, 18, 20, 21 }, aid2 { 10, 11, 13, 18, 14, 15, 20, 16, 16, 22, 21, 22 } } } } } }, 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 { 481, 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 7 }, { 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 1 }, { 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 8 }, { 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 00000000000000014000001A00000800000C048098023206800006008802A05200000208002420 000888010608C80C273686351A80716025E01508B98788ECACCE20000008000800004000001000 100000000000000000'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 "(E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(2,4,6-trimethoxy phenyl)prop-2-en-1-one" }, { 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 "(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyp henyl)-2-propen-1-one" }, { 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 "(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trim ethoxyphenyl)prop-2-en-1-one" }, { 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 "(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyp henyl)prop-2-en-1-one" }, { 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 "(E)-1-(2,4-dimethoxy-6-oxidanyl-phenyl)-3-(2,4,6-trimethox yphenyl)prop-2-en-1-one" }, { 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 "(E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(2,4,6-trimethoxy phenyl)prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H22O7/c1-23-12-8-16(22)20(19(11-12)27-5)15(21) 7-6-14-17(25-3)9-13(24-2)10-18(14)26-4/h6-11,22H,1-5H3/b7-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FTUWXGYKWMORJH-VOTSOKGWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 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 "374.13655304" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=C(C=C(C=C2OC)OC)OC)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=CC(=C(C(=C1)OC)C(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)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 { 834, 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 "374.13655304" } }, count { heavy-atom 27, 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 } } }