PC-Compounds ::= { { 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 { { 98746, 10, -4 }, { 56034, 10, -4 }, { 50411, 10, -4 }, { 41751, 10, -4 }, { 76392, 10, -4 }, { 85854, 10, -4 }, { 9169, 10, -3 }, { 76392, 10, -4 }, { 85854, 10, -4 }, { 10169, 10, -3 }, { 67732, 10, -4 }, { 67732, 10, -4 }, { 88961, 10, -4 }, { 59071, 10, -4 }, { 59071, 10, -4 }, { 82282, 10, -4 }, { 10669, 10, -3 }, { 10669, 10, -3 }, { 72497, 10, -4 }, { 85389, 10, -4 }, { 50411, 10, -4 }, { 11669, 10, -3 }, { 11669, 10, -3 }, { 65819, 10, -4 }, { 12169, 10, -3 }, { 7871, 10, -3 }, { 68925, 10, -4 }, { 49355, 10, -4 }, { 3957, 10, -3 }, { 41751, 10, -4 }, { 36464, 10, -4 }, { 32892, 10, -4 }, { 41751, 10, -4 }, { 26678, 10, -4 }, { 23107, 10, -4 }, { 2, 10, 0 }, { 8778, 10, -3 }, { 67732, 10, -4 }, { 67732, 10, -4 }, { 53702, 10, -4 }, { 10359, 10, -3 }, { 10359, 10, -3 }, { 70571, 10, -4 }, { 91456, 10, -4 }, { 11979, 10, -3 }, { 11979, 10, -3 }, { 12789, 10, -3 }, { 80637, 10, -4 }, { 64785, 10, -4 }, { 47043, 10, -4 }, { 54619, 10, -4 }, { 35645, 10, -4 }, { 3963, 10, -3 }, { 40604, 10, -4 }, { 34818, 10, -4 }, { 47951, 10, -4 }, { 41751, 10, -4 }, { 35551, 10, -4 }, { 24752, 10, -4 }, { 18966, 10, -4 }, { 13933, 10, -4 } }, y { { -16143, 10, -4 }, { -24842, 10, -4 }, { 23472, 10, -4 }, { 8472, 10, -4 }, { -1528, 10, -4 }, { -4575, 10, -4 }, { 3472, 10, -4 }, { 8472, 10, -4 }, { 11519, 10, -4 }, { 3472, 10, -4 }, { -6528, 10, -4 }, { 13472, 10, -4 }, { -14081, 10, -4 }, { 8472, 10, -4 }, { -1528, 10, -4 }, { -21524, 10, -4 }, { -5188, 10, -4 }, { 12132, 10, -4 }, { -19462, 10, -4 }, { -31029, 10, -4 }, { 13472, 10, -4 }, { -5188, 10, -4 }, { 12132, 10, -4 }, { -26904, 10, -4 }, { 3472, 10, -4 }, { -38472, 10, -4 }, { -3641, 10, -3 }, { -32285, 10, -4 }, { -30223, 10, -4 }, { 28472, 10, -4 }, { -20718, 10, -4 }, { -37666, 10, -4 }, { 38472, 10, -4 }, { -18656, 10, -4 }, { -35604, 10, -4 }, { -26099, 10, -4 }, { 17412, 10, -4 }, { -12728, 10, -4 }, { 19672, 10, -4 }, { -4628, 10, -4 }, { -10558, 10, -4 }, { 17502, 10, -4 }, { -13568, 10, -4 }, { -32307, 10, -4 }, { -10558, 10, -4 }, { 17502, 10, -4 }, { 3472, 10, -4 }, { -44365, 10, -4 }, { -41024, 10, -4 }, { -38038, 10, -4 }, { -35562, 10, -4 }, { 29548, 10, -4 }, { 22646, 10, -4 }, { -16103, 10, -4 }, { -43559, 10, -4 }, { 38472, 10, -4 }, { 44672, 10, -4 }, { 38472, 10, -4 }, { -12763, 10, -4 }, { -40219, 10, -4 }, { -2482, 10, -3 } }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 728, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07A38000000000000000000000000000001600000003C60 C100000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C008288203722 2008D821BE6CD80C26F2C4B5BB863928E4C011C8E987BED9F39E80000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 3-(3-benzyloxybenzoyl)-2-phenyl-indolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[oxo-(3-phenylmethoxyphenyl)methyl]-2-phenyl-7-indolizin ecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 2-phenyl-3-(3-phenylmethoxybenzoyl)indolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 2-phenyl-3-(3-phenylmethoxybenzoyl)indolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 2-phenyl-3-(3-phenylmethoxyphenyl)carbonyl-indolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(3-benzoxybenzoyl)-2-phenyl-indolizine-7-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C31H25NO4/c1-2-35-31(34)25-16-17-32-26(18-25)20-2 8(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 -20H,2,21H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XXRJDVGOPOFNQK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 75, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.17835828" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H25NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC(=CC=C3)OCC4=CC=CC=C 4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC(=CC=C3)OCC4=CC=CC=C 4)C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 57, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.17835828" } }, 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 } } }