PC-Compounds ::= { { id { id cid 17957919 }, 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, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 24, 12, 24, 37, 24, 25, 38, 25, 8, 9, 13, 10, 12, 11, 14, 11, 15, 16, 17, 26, 18, 27, 28, 29, 30, 19, 20, 18, 31, 32, 21, 33, 22, 34, 23, 35, 23, 36, 25 }, order { single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 49889, 10, -4 }, { 43211, 10, -4 }, { 46318, 10, -4 }, { 33426, 10, -4 }, { 92136, 10, -4 }, { 95708, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 43211, 10, -4 }, { 8903, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 5864, 10, -3 }, { 80279, 10, -4 }, { 74492, 10, -4 }, { 42177, 10, -4 }, { 98203, 10, -4 } }, y { { 16287, 10, -4 }, { -26261, 10, -4 }, { 33236, 10, -4 }, { 21668, 10, -4 }, { -36572, 10, -4 }, { -19624, 10, -4 }, { -6265, 10, -4 }, { -9313, 10, -4 }, { 3735, 10, -4 }, { -1265, 10, -4 }, { 6782, 10, -4 }, { -18818, 10, -4 }, { -11265, 10, -4 }, { 8735, 10, -4 }, { -1265, 10, -4 }, { -2088, 10, -3 }, { -6265, 10, -4 }, { 3735, 10, -4 }, { -13437, 10, -4 }, { -30385, 10, -4 }, { -15499, 10, -4 }, { -32447, 10, -4 }, { -25004, 10, -4 }, { 2373, 10, -3 }, { -27066, 10, -4 }, { -17465, 10, -4 }, { 14935, 10, -4 }, { -7465, 10, -4 }, { -1265, 10, -4 }, { 4935, 10, -4 }, { -9365, 10, -4 }, { 6835, 10, -4 }, { -7544, 10, -4 }, { -35, 10, -1 }, { -10884, 10, -4 }, { -3834, 10, -3 }, { 3785, 10, -3 }, { -3785, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 9, 9, 10, 13, 14, 16, 16, 17, 19, 20, 21, 22 }, aid2 { 8, 9, 13, 10, 11, 14, 11, 17, 18, 19, 20, 18, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 542, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371C07A38000000000000000000000000000001600000003C40 0000000000005801F000001E00000800000C0CC19E043ECEB30C1E00A803B4F74C048288203762 2008D821BD6CD81E26F2C4B5BB85732866C019DCF9879AC9F09E40000000000000008000000000 000000000000000000'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 "4-(1-carboxyoxy-2-methyl-indolizine-3-carbonyl)benzoic acid" }, { 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 "4-[(1-carboxyoxy-2-methyl-3-indolizinyl)-oxomethyl]benzoic acid" }, { 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 "4-(1-carboxyoxy-2-methylindolizine-3-carbonyl)benzoic acid" }, { 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 "4-(1-carboxyoxy-2-methylindolizine-3-carbonyl)benzoic acid" }, { 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 "4-(1-carboxyoxy-2-methyl-indolizin-3-yl)carbonylbenzoic acid" }, { 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 "4-(1-carboxyoxy-2-methyl-indolizine-3-carbonyl)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13NO6/c1-10-14(15(20)11-5-7-12(8-6-11)17(21)2 2)19-9-3-2-4-13(19)16(10)25-18(23)24/h2-9H,1H3,(H,21,22)(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WSZMGQXALUEVBO-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 { 39, 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 "339.07428713" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=CC=CC2=C1OC(=O)O)C(=O)C3=CC=C(C=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=CC=CC2=C1OC(=O)O)C(=O)C3=CC=C(C=C3)C(=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 "2021.05.07" }, value fval { 105, 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 "339.07428713" } }, count { heavy-atom 25, 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 } } }