PC-Compounds ::= { { id { id cid 68827660 }, 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, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 14, 18, 6, 7, 11, 18, 20, 38, 19, 22, 9, 10, 8, 14, 9, 13, 29, 12, 30, 15, 31, 15, 16, 17, 19, 18, 32, 33, 34, 35, 21, 36, 37, 23, 24, 22, 39, 40, 26, 41, 27, 42, 26, 27, 28, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 { { 68335, 10, -4 }, { 42086, 10, -4 }, { 45981, 10, -4 }, { 54978, 10, -4 }, { 86279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 5855, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 76279, 10, -4 }, { 51871, 10, -4 }, { 76279, 10, -4 }, { 48299, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 51406, 10, -4 }, { 38514, 10, -4 }, { 34942, 10, -4 }, { 44727, 10, -4 }, { 31836, 10, -4 }, { 28264, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 61044, 10, -4 }, { 89379, 10, -4 }, { 97479, 10, -4 }, { 57473, 10, -4 }, { 36588, 10, -4 }, { 46654, 10, -4 }, { 25769, 10, -4 }, { 23649, 10, -4 }, { 24123, 10, -4 }, { 32879, 10, -4 } }, y { { 7522, 10, -4 }, { 4203, 10, -4 }, { 22136, 10, -4 }, { -7364, 10, -4 }, { 35797, 10, -4 }, { 32136, 10, -4 }, { 19089, 10, -4 }, { 27136, 10, -4 }, { 35184, 10, -4 }, { 37136, 10, -4 }, { 17136, 10, -4 }, { 32136, 10, -4 }, { 27136, 10, -4 }, { 9584, 10, -4 }, { 22136, 10, -4 }, { 37136, 10, -4 }, { 18476, 10, -4 }, { 2141, 10, -4 }, { 35797, 10, -4 }, { -14807, 10, -4 }, { 18476, 10, -4 }, { 27136, 10, -4 }, { -24313, 10, -4 }, { -12745, 10, -4 }, { -29693, 10, -4 }, { -31756, 10, -4 }, { -20188, 10, -4 }, { -37136, 10, -4 }, { 41077, 10, -4 }, { 43336, 10, -4 }, { 10936, 10, -4 }, { 19036, 10, -4 }, { 42506, 10, -4 }, { 40236, 10, -4 }, { 31767, 10, -4 }, { 13107, 10, -4 }, { 41166, 10, -4 }, { -8643, 10, -4 }, { 13107, 10, -4 }, { 27136, 10, -4 }, { -25591, 10, -4 }, { -6852, 10, -4 }, { -37649, 10, -4 }, { -1891, 10, -3 }, { -32996, 10, -4 }, { -41751, 10, -4 }, { -41277, 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 { 3, 3, 3, 5, 5, 6, 6, 7, 8, 10, 11, 12, 13, 13, 17, 20, 20, 21, 23, 24, 25, 25 }, aid2 { 6, 7, 11, 19, 22, 9, 10, 8, 9, 12, 15, 15, 17, 19, 21, 23, 24, 22, 26, 27, 26, 27 } } } } } }, 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 { 572, 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 1 }, { 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 4 }, { 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 '00000371E07B30000000000000000000000000000001600000003C58 8000000000005801FC00001E00100000000C0CC19E043EC0B3CC1800A803B57754008280203702 2008D821B864D80820FAC0D5B1842108609400C8C9071889C09E88000000000000001000000000 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 "2-[7-methyl-2-(3-pyridyl)indolizin-3-yl]-2-oxo-N-(p-tolyl) acetamide" }, { 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 "N-(4-methylphenyl)-2-[7-methyl-2-(3-pyridinyl)-3-indolizin yl]-2-oxoacetamide" }, { 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 "N-(4-methylphenyl)-2-(7-methyl-2-pyridin-3-ylindoli zin-3-yl)-2-oxoacetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-methylphenyl)-2-(7-methyl-2-pyridin-3-ylindolizin-3-y l)-2-oxoacetamide" }, { 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 "N-(4-methylphenyl)-2-(7-methyl-2-pyridin-3-yl-indolizin-3- yl)-2-oxidanylidene-ethanamide" }, { 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-keto-2-[7-methyl-2-(3-pyridyl)indolizin-3-yl]-N-(p-tolyl )acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H19N3O2/c1-15-5-7-18(8-6-15)25-23(28)22(27)21- 20(17-4-3-10-24-14-17)13-19-12-16(2)9-11-26(19)21/h3-14H,1-2H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VTQADPCUOJSNGG-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 { 48, 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 "369.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H19N3O2" }, { 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 "CC1=CC=C(C=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC(=C3)C)C4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC(=C3)C)C4=CN=CC=C4" }, { 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 { 635, 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 "369.147726857" } }, 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 } } }