PC-Compounds ::= { { id { id cid 6293081 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 7, 21, 10, 22, 8, 31, 12, 20, 38, 7, 8, 12, 9, 11, 10, 23, 11, 24, 14, 15, 16, 17, 15, 25, 26, 18, 27, 19, 28, 20, 29, 20, 30, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 25, right 15, rtop 26, rbottom 13, 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 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 }, { 85991, 10, -4 } }, y { { -81, 10, -2 }, { -381, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 369, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { -231, 10, -2 }, { 19, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { 319, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { 319, 10, -2 }, { -131, 10, -2 }, { -431, 10, -2 }, { -262, 10, -2 }, { -262, 10, -2 }, { 38, 10, -2 }, { 2, 10, 0 }, { 107, 10, -2 }, { 35, 10, -1 }, { 188, 10, -2 }, { 431, 10, -2 }, { -112, 10, -2 }, { -18469, 10, -4 }, { -162, 10, -2 }, { -7731, 10, -4 }, { -37731, 10, -4 }, { -462, 10, -2 }, { -48469, 10, -4 }, { 431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 9, 10, 13, 13, 16, 17, 18, 19 }, aid2 { 7, 8, 9, 11, 10, 11, 16, 17, 18, 19, 20, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 5 }, { 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-(4-hydroxyphenyl) 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-(4-hydroxyphenyl)- 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-(4-hydroxyp henyl)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-(4-hydroxyphenyl)p rop-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-(4-hydroxyphenyl )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-(4-hydroxyphenyl) 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/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19) 8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UXUFMIJZNYXWDX-VMPITWQZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "300.09977361" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "300.30" }, { 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=CC=C(C=C2)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=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=C(C=C2)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 { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "300.09977361" } }, count { heavy-atom 22, 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 24 } } }