PC-Compounds ::= { { id { id cid 54067947 }, 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 }, 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, 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, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 25, 15, 21, 26, 21, 8, 9, 13, 7, 8, 10, 9, 11, 12, 15, 14, 28, 29, 17, 30, 31, 18, 32, 16, 33, 19, 20, 21, 18, 34, 35, 36, 37, 22, 38, 23, 39, 24, 40, 24, 41, 42, 43, 44, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 2866, 10, -3 }, { 76995, 10, -4 }, { 63638, 10, -4 }, { 50746, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 6721, 10, -3 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 76995, 10, -4 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 84939, 10, -4 }, { 3732, 10, -3 }, { 83673, 10, -4 }, { 80102, 10, -4 }, { 60531, 10, -4 }, { 93458, 10, -4 }, { 89887, 10, -4 }, { 96565, 10, -4 }, { 2, 10, 0 }, { 5696, 10, -3 }, { 60066, 10, -4 }, { 67004, 10, -4 }, { 61072, 10, -4 }, { 85765, 10, -4 }, { 78863, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 7957, 10, -3 }, { 88039, 10, -4 }, { 90309, 10, -4 }, { 31951, 10, -4 }, { 81747, 10, -4 }, { 75961, 10, -4 }, { 97599, 10, -4 }, { 91813, 10, -4 }, { 102632, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 53134, 10, -4 }, { 5149, 10, -3 }, { 54173, 10, -4 }, { 61992, 10, -4 }, { 65959, 10, -4 } }, y { { 133, 10, -4 }, { -9481, 10, -4 }, { -24367, 10, -4 }, { -128, 10, -2 }, { 5133, 10, -4 }, { 18181, 10, -4 }, { 10133, 10, -4 }, { 15133, 10, -4 }, { 2086, 10, -4 }, { 27686, 10, -4 }, { 10133, 10, -4 }, { 20133, 10, -4 }, { 133, 10, -4 }, { 29748, 10, -4 }, { -7419, 10, -4 }, { 5133, 10, -4 }, { 1473, 10, -4 }, { 15133, 10, -4 }, { 22305, 10, -4 }, { 39253, 10, -4 }, { -14862, 10, -4 }, { 24367, 10, -4 }, { 41316, 10, -4 }, { 33872, 10, -4 }, { 5133, 10, -4 }, { -3181, 10, -3 }, { -41316, 10, -4 }, { 33882, 10, -4 }, { 2856, 10, -3 }, { 12254, 10, -4 }, { 16239, 10, -4 }, { 26333, 10, -4 }, { -6067, 10, -4 }, { -1627, 10, -4 }, { -3896, 10, -4 }, { 4573, 10, -4 }, { 18233, 10, -4 }, { 16412, 10, -4 }, { 43868, 10, -4 }, { 19753, 10, -4 }, { 47209, 10, -4 }, { 35151, 10, -4 }, { 10503, 10, -4 }, { 8233, 10, -4 }, { -236, 10, -4 }, { -26931, 10, -4 }, { -3473, 10, -3 }, { -43242, 10, -4 }, { -47209, 10, -4 }, { -39389, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 6, 7, 8, 12, 13, 14, 14, 16, 19, 20, 22, 23 }, aid2 { 8, 9, 13, 7, 8, 9, 12, 18, 16, 19, 20, 18, 22, 23, 24, 24 } } } } } }, 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 { 516, 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 8 }, { 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 '00000371E07A38000000000000000000000000000001600000003C40 0000000000005801F000001E00000000000C0CE19E063ECEB30C1C00A803B4F74C068288203762 2008D821FF6CD80E26FAC4B5BF87312866C011D8E907B8C9F09E80000000000000000000000000 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 2-(1-benzyl-2-ethyl-6-methoxy-indolizin-3-yl)-2-oxo-acetate" }, { 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 "2-[2-ethyl-6-methoxy-1-(phenylmethyl)-3-indolizinyl]-2-oxo acetic 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-(1-benzyl-2-ethyl-6-methoxyindolizin-3-yl)-2-oxoacetate" }, { 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-(1-benzyl-2-ethyl-6-methoxyindolizin-3-yl)-2-oxoacetate" }, { 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-[2-ethyl-6-methoxy-1-(phenylmethyl)indolizin-3-yl]-2-oxidanylidene-ethanoate" }, { 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 "2-(1-benzyl-2-ethyl-6-methoxy-indolizin-3-yl)-2-keto-aceti c 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/C22H23NO4/c1-4-17-18(13-15-9-7-6-8-10-15)19-12-11 -16(26-3)14-23(19)20(17)21(24)22(25)27-5-2/h6-12,14H,4-5,13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MEJKIOMNHPUBMX-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 { 56, 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 "365.16270821" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C=C(C=CC2=C1CC3=CC=CC=C3)OC)C(=O)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C=C(C=CC2=C1CC3=CC=CC=C3)OC)C(=O)C(=O)OCC" }, { 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 "365.16270821" } }, count { heavy-atom 27, 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 } } }