PC-Compounds ::= { { id { id cid 68828416 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 11, 15, 6, 8, 12, 13, 15, 28, 21, 23, 7, 11, 9, 10, 9, 14, 24, 20, 21, 15, 16, 25, 18, 19, 26, 17, 27, 17, 29, 30, 31, 32, 33, 34, 35, 36, 22, 37, 38, 23, 39, 40 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 59674, 10, -4 }, { 33426, 10, -4 }, { 3732, 10, -3 }, { 46318, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 39639, 10, -4 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 42746, 10, -4 }, { 29854, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 37713, 10, -4 }, { 2866, 10, -3 }, { 52384, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 36852, 10, -4 }, { 44672, 10, -4 }, { 48639, 10, -4 }, { 31133, 10, -4 }, { 23787, 10, -4 }, { 28575, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 } }, y { { 111, 10, -3 }, { -2209, 10, -4 }, { 15724, 10, -4 }, { -13776, 10, -4 }, { 12064, 10, -4 }, { 12677, 10, -4 }, { 20724, 10, -4 }, { 25724, 10, -4 }, { 28772, 10, -4 }, { 20724, 10, -4 }, { 3172, 10, -4 }, { 10724, 10, -4 }, { -21219, 10, -4 }, { 30724, 10, -4 }, { -4271, 10, -4 }, { 15724, 10, -4 }, { 25724, 10, -4 }, { -30724, 10, -4 }, { -19157, 10, -4 }, { 29385, 10, -4 }, { 12064, 10, -4 }, { 29385, 10, -4 }, { 20724, 10, -4 }, { 34665, 10, -4 }, { 4524, 10, -4 }, { -15326, 10, -4 }, { 36924, 10, -4 }, { -15055, 10, -4 }, { 12624, 10, -4 }, { 28824, 10, -4 }, { -32651, 10, -4 }, { -36618, 10, -4 }, { -28798, 10, -4 }, { -1309, 10, -3 }, { -17878, 10, -4 }, { -25224, 10, -4 }, { 34754, 10, -4 }, { 6695, 10, -4 }, { 34754, 10, -4 }, { 20724, 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, 7, 8, 8, 10, 10, 12, 14, 16, 20, 22 }, aid2 { 6, 8, 12, 21, 23, 7, 9, 9, 14, 20, 21, 16, 17, 17, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 452, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000002C58 0000000000005801F800001E00100000000C2CC19E043EC0B3CC1800A803B57754008280203702 2008D8A1B864D80820FAC0D5B1842108609600C8C9071889C09E80000000000000000000000000 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 "N-isopropyl-2-oxo-2-[2-(3-pyridyl)indolizin-3-yl]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-oxo-N-propan-2-yl-2-[2-(3-pyridinyl)-3-indolizinyl]aceta mide" }, { 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-oxo-N-propan-2-yl-2-(2-pyridin-3-ylindolizin-3-yl )acetamide" }, { 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-oxo-N-propan-2-yl-2-(2-pyridin-3-ylindolizin-3-yl)acetam ide" }, { 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-oxidanylidene-N-propan-2-yl-2-(2-pyridin-3-ylindolizin-3 -yl)ethanamide" }, { 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 "N-isopropyl-2-keto-2-[2-(3-pyridyl)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/C18H17N3O2/c1-12(2)20-18(23)17(22)16-15(13-6-5-8- 19-11-13)10-14-7-3-4-9-21(14)16/h3-12H,1-2H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VJENVRZGISXDRO-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 { 33, 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 "307.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC(=O)C(=O)C1=C(C=C2N1C=CC=C2)C3=CN=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 "CC(C)NC(=O)C(=O)C1=C(C=C2N1C=CC=C2)C3=CN=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 { 635, 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 "307.132076794" } }, count { heavy-atom 23, 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 } } }