PC-Compounds ::= { { id { id cid 68826259 }, 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 }, 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, 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, 14, 14, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 16, 6, 8, 11, 16, 19, 37, 18, 24, 7, 13, 9, 10, 9, 12, 28, 17, 18, 14, 29, 15, 30, 16, 15, 31, 32, 21, 33, 36, 20, 34, 35, 22, 23, 24, 38, 25, 39, 26, 40, 41, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, 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 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 39639, 10, -4 }, { 42746, 10, -4 }, { 77619, 10, -4 }, { 52531, 10, -4 }, { 36067, 10, -4 }, { 82619, 10, -4 }, { 55637, 10, -4 }, { 39174, 10, -4 }, { 48959, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 35814, 10, -4 }, { 3417, 10, -3 }, { 64519, 10, -4 }, { 52384, 10, -4 }, { 80719, 10, -4 }, { 56671, 10, -4 }, { 3, 10, 0 }, { 88819, 10, -4 }, { 61704, 10, -4 }, { 35033, 10, -4 }, { 50885, 10, -4 } }, y { { 10615, 10, -4 }, { 7296, 10, -4 }, { 2523, 10, -3 }, { -4271, 10, -4 }, { 21569, 10, -4 }, { 22182, 10, -4 }, { 3023, 10, -3 }, { 3523, 10, -3 }, { 38277, 10, -4 }, { 3023, 10, -3 }, { 2023, 10, -3 }, { 4023, 10, -3 }, { 12677, 10, -4 }, { 2523, 10, -3 }, { 3523, 10, -3 }, { 5234, 10, -4 }, { 3889, 10, -3 }, { 21569, 10, -4 }, { -11714, 10, -4 }, { -21219, 10, -4 }, { 3889, 10, -3 }, { -23282, 10, -4 }, { -28662, 10, -4 }, { 3023, 10, -3 }, { -32787, 10, -4 }, { -38168, 10, -4 }, { -4023, 10, -3 }, { 4417, 10, -3 }, { 1403, 10, -3 }, { 4643, 10, -3 }, { 2213, 10, -3 }, { 3833, 10, -3 }, { 44259, 10, -4 }, { -6835, 10, -4 }, { -14634, 10, -4 }, { 162, 10, -2 }, { -555, 10, -3 }, { 44259, 10, -4 }, { -18667, 10, -4 }, { -27384, 10, -4 }, { 3023, 10, -3 }, { -34065, 10, -4 }, { -42782, 10, -4 }, { -46123, 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, 7, 8, 8, 10, 10, 11, 12, 14, 17, 20, 20, 21, 22, 23, 25, 26 }, aid2 { 6, 8, 11, 18, 24, 7, 9, 9, 12, 17, 18, 14, 15, 15, 21, 22, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 532, 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003C58 8000000000005801FC00001E00100000000C0CC19E043CC0B3CC1800A803B57754008280203702 2008D8A1B864D80820FAC0D5B1842108608600C8C9071889C09E80000000000000000000000000 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-benzyl-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-(phenylmethyl)-2-[2-(3-pyridinyl)-3-indolizinyl]ac etamide" }, { 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 "N-benzyl-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acet amide" }, { 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 "N-benzyl-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide" }, { 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-(phenylmethyl)-2-(2-pyridin-3-ylindolizi n-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-benzyl-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/C22H17N3O2/c26-21(22(27)24-14-16-7-2-1-3-8-16)20- 19(17-9-6-11-23-15-17)13-18-10-4-5-12-25(18)20/h1-13,15H,14H2,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZYXKKDJTFLWQDI-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC(=O)C(=O)C2=C(C=C3N2C=CC=C3)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 "2021.05.07" }, 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 "355.132076794" } }, 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 } } }