PC-Compounds ::= { { id { id cid 69044551 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21 }, aid2 { 14, 20, 5, 7, 11, 20, 34, 35, 8, 9, 7, 8, 10, 14, 22, 12, 23, 15, 16, 13, 24, 13, 17, 25, 20, 18, 26, 19, 27, 28, 29, 30, 21, 31, 21, 32, 33 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 68335, 10, -4 }, { 42086, 10, -4 }, { 45981, 10, -4 }, { 54978, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 51871, 10, -4 }, { 91279, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 97479, 10, -4 }, { 50837, 10, -4 }, { 61044, 10, -4 } }, y { { -5057, 10, -4 }, { -8376, 10, -4 }, { 9558, 10, -4 }, { -19943, 10, -4 }, { 19558, 10, -4 }, { 14558, 10, -4 }, { 651, 10, -3 }, { 22605, 10, -4 }, { 24558, 10, -4 }, { 14558, 10, -4 }, { 4558, 10, -4 }, { 19558, 10, -4 }, { 9558, 10, -4 }, { -2995, 10, -4 }, { 5897, 10, -4 }, { 23218, 10, -4 }, { 24558, 10, -4 }, { 5897, 10, -4 }, { 23218, 10, -4 }, { -10438, 10, -4 }, { 14558, 10, -4 }, { 28498, 10, -4 }, { 30758, 10, -4 }, { -1642, 10, -4 }, { 6458, 10, -4 }, { 528, 10, -4 }, { 28587, 10, -4 }, { 29927, 10, -4 }, { 27658, 10, -4 }, { 19188, 10, -4 }, { 528, 10, -4 }, { 28587, 10, -4 }, { 14558, 10, -4 }, { -24558, 10, -4 }, { -21222, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 6, 6, 9, 10, 10, 11, 12, 15, 16, 18, 19 }, aid2 { 5, 7, 11, 8, 9, 7, 8, 12, 15, 16, 13, 13, 18, 19, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 417, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371C07B30000000000000000000000000000001600000003C40 0000000000005801F000001E00100000000C0CC19E043EC0B34C1800A803B57754008280203702 2008D821B864D80820FAC0D5B1842108608000C8C9071889C09E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(7-methyl-2-phenyl-indolizin-3-yl)-2-oxo-acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(7-methyl-2-phenyl-3-indolizinyl)-2-oxoacetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(7-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(7-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(7-methyl-2-phenyl-indolizin-3-yl)-2-oxidanylidene-ethan amide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-keto-2-(7-methyl-2-phenyl-indolizin-3-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14N2O2/c1-11-7-8-19-13(9-11)10-14(12-5-3-2-4- 6-12)15(19)16(20)17(18)21/h2-10H,1H3,(H2,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GPOQUJHPUXWYIT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.105527694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=CC(=C(N2C=C1)C(=O)C(=O)N)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=CC(=C(N2C=C1)C(=O)C(=O)N)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 646, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.105527694" } }, count { heavy-atom 21, 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 } } }