PC-Compound ::= { id { id cid 54493848 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 13, 24, 28, 21, 30, 21, 6, 8, 11, 7, 13, 9, 10, 9, 12, 37, 17, 18, 15, 38, 14, 39, 16, 15, 21, 40, 19, 20, 22, 41, 23, 42, 24, 43, 26, 44, 25, 45, 25, 46, 27, 47, 27, 48, 49, 29, 50, 51, 31, 32, 33, 52, 53, 34, 54, 35, 55, 56, 57, 58, 36, 59, 36, 60, 61 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 76995, 10, -4 }, { 60066, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 63638, 10, -4 }, { 50746, 10, -4 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 5696, 10, -3 }, { 99939, 10, -4 }, { 44068, 10, -4 }, { 47175, 10, -4 }, { 53388, 10, -4 }, { 56494, 10, -4 }, { 2, 10, 0 }, { 6628, 10, -3 }, { 49816, 10, -4 }, { 2, 10, 0 }, { 69386, 10, -4 }, { 52923, 10, -4 }, { 62708, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 69705, 10, -4 }, { 4882, 10, -3 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 106139, 10, -4 }, { 38001, 10, -4 }, { 43034, 10, -4 }, { 47918, 10, -4 }, { 49562, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 7042, 10, -3 }, { 43749, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 75453, 10, -4 }, { 48782, 10, -4 }, { 64634, 10, -4 } }, y { { -6589, 10, -4 }, { 25245, 10, -4 }, { -46204, 10, -4 }, { -31204, 10, -4 }, { -21204, 10, -4 }, { -18156, 10, -4 }, { -26204, 10, -4 }, { -31204, 10, -4 }, { -34251, 10, -4 }, { -26204, 10, -4 }, { -16204, 10, -4 }, { -36204, 10, -4 }, { -8651, 10, -4 }, { -31204, 10, -4 }, { -21204, 10, -4 }, { -1208, 10, -4 }, { -17544, 10, -4 }, { -34864, 10, -4 }, { 8297, 10, -4 }, { -327, 10, -3 }, { -36204, 10, -4 }, { -17544, 10, -4 }, { -34864, 10, -4 }, { 1574, 10, -3 }, { -26204, 10, -4 }, { 4173, 10, -4 }, { 13678, 10, -4 }, { 32688, 10, -4 }, { 42193, 10, -4 }, { -51204, 10, -4 }, { 44256, 10, -4 }, { 49636, 10, -4 }, { -61204, 10, -4 }, { 53761, 10, -4 }, { 59142, 10, -4 }, { 61204, 10, -4 }, { -40144, 10, -4 }, { -10004, 10, -4 }, { -42404, 10, -4 }, { -18104, 10, -4 }, { -12174, 10, -4 }, { -40233, 10, -4 }, { 9576, 10, -4 }, { -9164, 10, -4 }, { -12174, 10, -4 }, { -40233, 10, -4 }, { -26204, 10, -4 }, { 2894, 10, -4 }, { 18292, 10, -4 }, { 35608, 10, -4 }, { 27809, 10, -4 }, { -45378, 10, -4 }, { -5228, 10, -3 }, { 39641, 10, -4 }, { 48358, 10, -4 }, { -61204, 10, -4 }, { -67404, 10, -4 }, { -61204, 10, -4 }, { 55039, 10, -4 }, { 63756, 10, -4 }, { 67097, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 7, 8, 8, 10, 10, 11, 12, 14, 16, 16, 17, 18, 19, 20, 22, 23, 24, 26, 29, 29, 31, 32, 34, 35 }, aid2 { 6, 8, 11, 7, 9, 9, 12, 17, 18, 15, 14, 15, 19, 20, 22, 23, 24, 26, 25, 25, 27, 27, 31, 32, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 728, 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 4 }, { 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 9 }, { 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 '00000371E07A38000000000000000000000000000001600000003C60C1 00000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C00828820372220 08D821BE6CD80C26F2C4B5BB863928E4C011C8E987BED9F39E8000010000000000000002000000 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 "ethyl 3-(3-benzyloxybenzoyl)-2-phenyl-indolizine-7-carboxylate" }, { 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 "3-[oxo-(3-phenylmethoxyphenyl)methyl]-2-phenyl-7-indolizinec arboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "ethyl 2-phenyl-3-(3-phenylmethoxybenzoyl)indolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "ethyl 2-phenyl-3-(3-phenylmethoxyphenyl)carbonyl-indolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(3-benzoxybenzoyl)-2-phenyl-indolizine-7-carboxylic acid ethyl 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/C31H25NO4/c1-2-35-31(34)25-16-17-32-26(18-25)20-28( 23-12-7-4-8-13-23)29(32)30(33)24-14-9-15-27(19-24)36-21-22-10-5-3-6-11-22/h3-2 0H,2,21H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XXRJDVGOPOFNQK-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 { 75, 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 { 475178358, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C31H25NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4755345, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC(=CC=C3)OCC4=CC=CC=C4) C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC(=CC=C3)OCC4=CC=CC=C4) C5=CC=CC=C5" }, { 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 { 57, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 475178358, 10, -6 } } }, count { heavy-atom 36, 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 } }