PC-Compounds ::= { { id { id cid 5353685 }, 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 { i, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 18, 18, 19, 19, 20, 21, 21, 24, 24, 24 }, aid2 { 17, 12, 24, 16, 31, 20, 35, 15, 22, 36, 23, 10, 11, 13, 15, 18, 19, 12, 25, 14, 26, 16, 17, 27, 15, 23, 17, 20, 28, 21, 29, 22, 22, 30, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, triple, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 26, right 14, rtop 23, rbottom 15, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 94651, 10, -4 }, { 89282, 10, -4 } }, y { { -2905, 10, -3 }, { -2905, 10, -3 }, { -3905, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 3595, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { -2405, 10, -3 }, { -1405, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { -2905, 10, -3 }, { -2405, 10, -3 }, { 1595, 10, -3 }, { 3095, 10, -3 }, { 2095, 10, -3 }, { 3595, 10, -3 }, { 3095, 10, -3 }, { 95, 10, -3 }, { -2405, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { 975, 10, -3 }, { 3405, 10, -3 }, { 4215, 10, -3 }, { -4215, 10, -3 }, { -18681, 10, -4 }, { -2095, 10, -3 }, { -29419, 10, -4 }, { 1905, 10, -3 }, { 4215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 12, 13, 16, 18, 19, 20, 21 }, aid2 { 10, 13, 18, 19, 12, 16, 17, 17, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 542, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07A38000002000000000000000000000000000000003060 00000000000000014000001E00200800000C048398023206800006009806A05200002208002420 000888010688C80DA63286351A80712324C0110BB98F8ACCB0CE20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxy -phenyl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(4-hydroxy-3-iod o-5-methoxyphenyl)-2-propenenitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5- methoxyphenyl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxy phenyl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-[3,4-bis(oxidanyl)phenyl]carbonyl-3-(3-iodanyl-5-met hoxy-4-oxidanyl-phenyl)prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(4-hydroxy-3-iodo-5-methoxy-phenyl)-2-protocatechuoy l-acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-1 9)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3/b11-4+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HSRMHXWCTRFVHK-NYYWCZLTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "436.97602" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H12INO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C(=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)I)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)C2=CC(=C(C=C2)O)O)I)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.97602" } }, 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 } } }