PC-Compound ::= { id { id cid 69707945 }, 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, 44, 45, 46, 47, 48 }, element { 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 9, 17, 10, 29, 48, 29, 6, 7, 11, 8, 10, 9, 12, 9, 13, 15, 14, 30, 16, 31, 32, 33, 34, 16, 35, 19, 20, 36, 18, 37, 38, 24, 25, 21, 39, 22, 40, 23, 41, 23, 42, 29, 26, 43, 27, 44, 28, 45, 28, 46, 47 }, order { single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 49889, 10, -4 }, { 43211, 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 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 56103, 10, -4 }, { 39639, 10, -4 }, { 59209, 10, -4 }, { 42746, 10, -4 }, { 52531, 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 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 60243, 10, -4 }, { 33572, 10, -4 }, { 65276, 10, -4 }, { 38605, 10, -4 }, { 54457, 10, -4 }, { 98203, 10, -4 } }, y { { -9089, 10, -4 }, { 33459, 10, -4 }, { 4377, 10, -3 }, { 26821, 10, -4 }, { 13463, 10, -4 }, { 1651, 10, -3 }, { 3463, 10, -4 }, { 8463, 10, -4 }, { 416, 10, -4 }, { 26016, 10, -4 }, { 18463, 10, -4 }, { -1537, 10, -4 }, { 8463, 10, -4 }, { 13463, 10, -4 }, { 28078, 10, -4 }, { 3463, 10, -4 }, { -16532, 10, -4 }, { -26038, 10, -4 }, { 37583, 10, -4 }, { 20635, 10, -4 }, { 39645, 10, -4 }, { 22697, 10, -4 }, { 32202, 10, -4 }, { -281, 10, -2 }, { -33481, 10, -4 }, { -37605, 10, -4 }, { -42986, 10, -4 }, { -45048, 10, -4 }, { 34264, 10, -4 }, { 24663, 10, -4 }, { -7737, 10, -4 }, { 2263, 10, -4 }, { 8463, 10, -4 }, { 14663, 10, -4 }, { 16563, 10, -4 }, { 363, 10, -4 }, { -11653, 10, -4 }, { -19453, 10, -4 }, { 42198, 10, -4 }, { 14742, 10, -4 }, { 45538, 10, -4 }, { 18082, 10, -4 }, { -23485, 10, -4 }, { -32202, 10, -4 }, { -38884, 10, -4 }, { -47601, 10, -4 }, { -50941, 10, -4 }, { 45048, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 7, 7, 8, 11, 12, 14, 15, 15, 18, 18, 19, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 6, 7, 11, 8, 9, 12, 9, 14, 16, 16, 19, 20, 24, 25, 21, 22, 23, 23, 26, 27, 28, 28 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 579, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07A38000000000000000000000000000001600000003C6080 00000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C04828820376220 08D821BD6CD80E26F2C4B5BB877928E6C019D8F9879AC9F09E4000000000000000800000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(1-benzyloxy-2-methyl-indolizine-3-carbonyl)benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[(2-methyl-1-phenylmethoxy-3-indolizinyl)-oxomethyl]benzoi c acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(2-methyl-1-phenylmethoxy-indolizin-3-yl)carbonylbenzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(1-benzoxy-2-methyl-indolizine-3-carbonyl)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C24H19NO4/c1-16-21(22(26)18-10-12-19(13-11-18)24(27 )28)25-14-6-5-9-20(25)23(16)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UQQJSMWHAWOUBR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 385131408, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C24H19NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 38541196, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 385131408, 10, -6 } } }, count { heavy-atom 29, 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 } }