PC-Compound ::= { id { id cid 314969 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 24, 17, 25, 15, 16, 17, 7, 10, 13, 8, 11, 9, 16, 10, 17, 26, 12, 27, 14, 15, 14, 28, 29, 18, 19, 20, 21, 30, 22, 31, 23, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 94315, 10, -4 }, { 10226, 10, -3 }, { 45981, 10, -4 }, { 77852, 10, -4 }, { 10226, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 8453, 10, -3 }, { 9726, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97422, 10, -4 }, { 11226, 10, -3 }, { 8335, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 91529, 10, -4 }, { 99348, 10, -4 }, { 103315, 10, -4 }, { 11226, 10, -3 }, { 11846, 10, -3 }, { 11226, 10, -3 } }, y { { -10055, 10, -4 }, { 1822, 10, -3 }, { -1044, 10, -3 }, { -15436, 10, -4 }, { 9, 10, -2 }, { 1456, 10, -3 }, { 456, 10, -3 }, { 1513, 10, -4 }, { 956, 10, -3 }, { 17607, 10, -4 }, { -44, 10, -3 }, { 456, 10, -3 }, { 1956, 10, -3 }, { 1456, 10, -3 }, { -44, 10, -3 }, { -7993, 10, -4 }, { 956, 10, -3 }, { 456, 10, -3 }, { 1456, 10, -3 }, { -44, 10, -3 }, { 1956, 10, -3 }, { 456, 10, -3 }, { 1456, 10, -3 }, { -1956, 10, -3 }, { 1822, 10, -3 }, { 235, 10, -2 }, { -664, 10, -3 }, { 2576, 10, -3 }, { 1766, 10, -3 }, { 1766, 10, -3 }, { -664, 10, -3 }, { 2576, 10, -3 }, { 146, 10, -3 }, { 1766, 10, -3 }, { -21486, 10, -4 }, { -25453, 10, -4 }, { -17634, 10, -4 }, { 1202, 10, -3 }, { 1822, 10, -3 }, { 2442, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 6, 7, 7, 8, 9, 11, 12, 13, 18, 18, 19, 20, 21, 22 }, aid2 { 7, 10, 13, 8, 11, 9, 10, 12, 14, 14, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 528, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C07A38000000000000000000000000000001600000003C4000 00000000005801F000001E00000000000C0CC19E063EC8B30C1C00A803B4F74C00828020350220 08D821386CD808267AC0B59984318866C001C8E9C7FFC8F08E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "dimethyl 7-benzoylindolizine-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-benzoylindolizine-1,2-dicarboxylic acid dimethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "dimethyl 7-benzoylindolizine-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "dimethyl 7-(phenylcarbonyl)indolizine-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-benzoylindolizine-1,2-dicarboxylic acid dimethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H15NO5/c1-24-18(22)14-11-20-9-8-13(10-15(20)16(1 4)19(23)25-2)17(21)12-6-4-3-5-7-12/h3-11H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ANBZZGSVBGAPDT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 337095023, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H15NO5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3373261, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)C1=CN2C=CC(=CC2=C1C(=O)OC)C(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)C1=CN2C=CC(=CC2=C1C(=O)OC)C(=O)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 741, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 337095023, 10, -6 } } }, 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 } }