PC-Compounds ::= { { id { id cid 5328760 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 16, 30, 17, 31, 18, 32, 9, 20, 33, 22, 9, 12, 14, 10, 13, 15, 11, 11, 23, 22, 16, 24, 17, 25, 19, 26, 21, 27, 18, 20, 19, 28, 21, 29 }, order { single, single, single, single, single, single, double, single, single, triple, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 23, right 11, rtop 22, rbottom 9, 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 }, conformers { { x { { 25369, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 5672, 10, -3 }, { 54641, 10, -4 }, { 5672, 10, -3 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 9136, 10, -3 }, { 48059, 10, -4 }, { 85991, 10, -4 } }, y { { -2905, 10, -3 }, { 1595, 10, -3 }, { -3905, 10, -3 }, { 595, 10, -3 }, { 3595, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { 95, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { -1405, 10, -3 }, { 1595, 10, -3 }, { -1405, 10, -3 }, { 3095, 10, -3 }, { -2405, 10, -3 }, { 2095, 10, -3 }, { -2905, 10, -3 }, { -2405, 10, -3 }, { 3095, 10, -3 }, { 3595, 10, -3 }, { 95, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { 975, 10, -3 }, { -1095, 10, -3 }, { 3405, 10, -3 }, { -2715, 10, -3 }, { 4215, 10, -3 }, { -2595, 10, -3 }, { 1905, 10, -3 }, { -4215, 10, -3 }, { 4215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 12, 13, 14, 15, 16, 17, 18, 20 }, aid2 { 12, 14, 13, 15, 16, 17, 19, 21, 18, 20, 19, 21 } } } } } }, 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 { 494, 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 4 }, { 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 3 }, { 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 '00000371C07A38000000000000000000000000000000000000003060 00000000000000014000001E00000800000C048198003006800002009806A05200002200002420 000888010688C809A63282151280710124C01109998F8ACCB0CE20000100000040004000020000 008000000000000000'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)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2 -enenitrile" }, { 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)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)-oxome thyl]-2-propenenitrile" }, { 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)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl )prop-2-enenitrile" }, { 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)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2 -enenitrile" }, { 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)-3-[3,4-bis(oxidanyl)phenyl]-2-[3,4-bis(oxidanyl)phenyl ]carbonyl-prop-2-enenitrile" }, { 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)-3-(3,4-dihydroxyphenyl)-2-protocatechuoyl-acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22) 10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CANOJKGQDCJDOX-VZUCSPMQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 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 "297.06372245" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H11NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "297.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)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 "C1=CC(=C(C=C1/C=C(\C#N)/C(=O)C2=CC(=C(C=C2)O)O)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 { 122, 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 "297.06372245" } }, 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 -1 } } }