PC-Compounds ::= { { id { id cid 44297317 }, 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 }, element { 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 26, 19, 26, 5, 7, 10, 6, 9, 8, 11, 8, 12, 15, 16, 13, 29, 17, 18, 14, 30, 14, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 27, 24, 36, 24, 37, 25, 38, 25, 39, 40, 41, 28, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 6721, 10, -3 }, { 2866, 10, -3 }, { 50746, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 76995, 10, -4 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 63638, 10, -4 }, { 80102, 10, -4 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 73423, 10, -4 }, { 99939, 10, -4 }, { 60531, 10, -4 }, { 2, 10, 0 }, { 63638, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 54465, 10, -4 }, { 81136, 10, -4 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 59497, 10, -4 }, { 86168, 10, -4 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 75349, 10, -4 }, { 106139, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 69531, 10, -4 }, { 65564, 10, -4 }, { 57745, 10, -4 } }, y { { 18584, 10, -4 }, { -18969, 10, -4 }, { 23965, 10, -4 }, { -3969, 10, -4 }, { -7016, 10, -4 }, { 1031, 10, -4 }, { 6031, 10, -4 }, { 9078, 10, -4 }, { -16521, 10, -4 }, { -8969, 10, -4 }, { 1031, 10, -4 }, { 11031, 10, -4 }, { -3969, 10, -4 }, { 6031, 10, -4 }, { -23965, 10, -4 }, { -18584, 10, -4 }, { -7629, 10, -4 }, { 9691, 10, -4 }, { -8969, 10, -4 }, { -3347, 10, -3 }, { -28089, 10, -4 }, { -7629, 10, -4 }, { 9691, 10, -4 }, { -35532, 10, -4 }, { 1031, 10, -4 }, { 26027, 10, -4 }, { -3969, 10, -4 }, { 35532, 10, -4 }, { -15169, 10, -4 }, { 17231, 10, -4 }, { 9131, 10, -4 }, { -22686, 10, -4 }, { -13969, 10, -4 }, { -12998, 10, -4 }, { 15061, 10, -4 }, { -38084, 10, -4 }, { -29367, 10, -4 }, { -12998, 10, -4 }, { 15061, 10, -4 }, { -41425, 10, -4 }, { 1031, 10, -4 }, { 14, 10, -2 }, { -869, 10, -4 }, { -9338, 10, -4 }, { 33606, 10, -4 }, { 41425, 10, -4 }, { 37458, 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 { 4, 4, 4, 5, 6, 7, 7, 9, 9, 10, 11, 11, 12, 13, 15, 16, 17, 18, 20, 21, 22, 23 }, aid2 { 5, 7, 10, 6, 8, 8, 12, 15, 16, 13, 17, 18, 14, 14, 20, 21, 22, 23, 24, 24, 25, 25 } } } } } }, 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 { 564, 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 3 }, { 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 5 }, { 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 '00000371E07A30000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CC19E043ECEB30C1C00A803B4F74C048288203562 2008D8213D6CD80E26FAC4B59B873BA8E6C019D8E9C798C9F09E80000000000000000000000000 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 "(6-acetyl-2,3-diphenyl-indolizin-1-yl) 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 "acetic acid (6-acetyl-2,3-diphenyl-1-indolizinyl) 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 "(6-acetyl-2,3-diphenylindolizin-1-yl) acetate" }, { 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 "(6-acetyl-2,3-diphenylindolizin-1-yl) acetate" }, { 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 "(6-ethanoyl-2,3-diphenyl-indolizin-1-yl) 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 "acetic acid (6-acetyl-2,3-diphenyl-indolizin-1-yl) 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/C24H19NO3/c1-16(26)20-13-14-21-24(28-17(2)27)22(1 8-9-5-3-6-10-18)23(25(21)15-20)19-11-7-4-8-12-19/h3-15H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AKWTVXBFLXFAJA-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 { 52, 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 "369.13649347" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H19NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CN2C(=C(C(=C2C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C)C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CN2C(=C(C(=C2C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C)C=C1" }, { 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 { 478, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "369.13649347" } }, count { heavy-atom 28, 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 } } }