PC-Compounds ::= { { id { id cid 69201182 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26 }, aid2 { 11, 32, 15, 19, 14, 24, 26, 24, 17, 22, 8, 10, 27, 28, 9, 12, 11, 13, 11, 14, 15, 29, 16, 30, 17, 16, 31, 18, 20, 33, 23, 34, 35, 21, 36, 22, 24, 37, 25, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 8453, 10, -3 }, { 45981, 10, -4 }, { 10226, 10, -3 }, { 12726, 10, -3 }, { 11226, 10, -3 }, { 11226, 10, -3 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 8726, 10, -3 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 9726, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 10226, 10, -3 }, { 9726, 10, -3 }, { 3732, 10, -3 }, { 10226, 10, -3 }, { 11226, 10, -3 }, { 11726, 10, -3 }, { 2866, 10, -3 }, { 11726, 10, -3 }, { 2, 10, 0 }, { 13226, 10, -3 }, { 78913, 10, -4 }, { 86798, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 8039, 10, -3 }, { 9106, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 9916, 10, -3 }, { 12346, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 14631, 10, -4 }, { 12689, 10, -3 }, { 13536, 10, -3 }, { 137629, 10, -4 } }, y { { 2812, 10, -3 }, { 567, 10, -4 }, { 19227, 10, -4 }, { -24074, 10, -4 }, { -32734, 10, -4 }, { 1907, 10, -4 }, { 252, 10, -3 }, { 5567, 10, -4 }, { 15567, 10, -4 }, { 10567, 10, -4 }, { 18614, 10, -4 }, { 567, 10, -4 }, { 20567, 10, -4 }, { 10567, 10, -4 }, { 5567, 10, -4 }, { 15567, 10, -4 }, { 1907, 10, -4 }, { -6753, 10, -4 }, { 5567, 10, -4 }, { -15414, 10, -4 }, { -15414, 10, -4 }, { -6753, 10, -4 }, { 567, 10, -4 }, { -24074, 10, -4 }, { 5567, 10, -4 }, { -32734, 10, -4 }, { -3149, 10, -4 }, { -573, 10, -4 }, { -5633, 10, -4 }, { 26767, 10, -4 }, { 18667, 10, -4 }, { 32734, 10, -4 }, { -6753, 10, -4 }, { 10316, 10, -4 }, { 10316, 10, -4 }, { -20783, 10, -4 }, { -6753, 10, -4 }, { -5633, 10, -4 }, { 11767, 10, -4 }, { 2467, 10, -4 }, { -35834, 10, -4 }, { -38104, 10, -4 }, { -29634, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 12, 13, 15, 17, 18, 20, 21 }, aid2 { 17, 22, 9, 12, 13, 15, 16, 16, 18, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 599, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371E07A38000000000000000000000000000001000000003C40 0000000000004001C000001E00000800000C0CE19E063E8E92081600A803B4F74C008288203722 2008D821BE6CD80C26FAC4B5BB8679A8E6C011C8F9C798F9FF9EA0000100001000004000020000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-(6-allyloxy-3-hydroxy-1H-indene-2-carbonyl)pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(3-hydroxy-6-prop-2-enoxy-1H-inden-2-yl)-oxomethyl]-3-p yridinecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-(3-hydroxy-6-prop-2-enoxy-1H-indene-2-carbonyl)pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-(3-hydroxy-6-prop-2-enoxy-1H-indene-2-carbonyl)pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 6-[(3-oxidanyl-6-prop-2-enoxy-1H-inden-2-yl)carbonyl]pyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-(6-allyloxy-3-hydroxy-1H-indene-2-carbonyl)nicotinic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H17NO5/c1-3-8-26-14-5-6-15-13(9-14)10-16(18(15 )22)19(23)17-7-4-12(11-21-17)20(24)25-2/h3-7,9,11,22H,1,8,10H2,2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ULYZQEYKXNQZTL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "351.11067264" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CN=C(C=C1)C(=O)C2=C(C3=C(C2)C=C(C=C3)OCC=C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CN=C(C=C1)C(=O)C2=C(C3=C(C2)C=C(C=C3)OCC=C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 857, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.11067264" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }