PC-Compounds ::= { { id { id cid 68828159 }, 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, 48 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 15, 19, 29, 8, 10, 13, 19, 21, 38, 20, 26, 25, 29, 45, 9, 15, 11, 12, 11, 14, 31, 18, 20, 16, 32, 17, 33, 19, 17, 34, 35, 22, 36, 37, 23, 24, 26, 39, 27, 40, 28, 41, 27, 28, 42, 43, 44, 30, 46, 47, 48 }, order { double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, 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, 48 }, conformers { { x { { 66137, 10, -4 }, { 39889, 10, -4 }, { 38958, 10, -4 }, { 43784, 10, -4 }, { 5278, 10, -3 }, { 84082, 10, -4 }, { 26067, 10, -4 }, { 53246, 10, -4 }, { 59082, 10, -4 }, { 43784, 10, -4 }, { 53246, 10, -4 }, { 69082, 10, -4 }, { 35123, 10, -4 }, { 35123, 10, -4 }, { 56352, 10, -4 }, { 26463, 10, -4 }, { 26463, 10, -4 }, { 74082, 10, -4 }, { 49674, 10, -4 }, { 74082, 10, -4 }, { 46102, 10, -4 }, { 84082, 10, -4 }, { 36317, 10, -4 }, { 49209, 10, -4 }, { 32745, 10, -4 }, { 89082, 10, -4 }, { 29639, 10, -4 }, { 4253, 10, -3 }, { 29173, 10, -4 }, { 22495, 10, -4 }, { 55172, 10, -4 }, { 35123, 10, -4 }, { 35123, 10, -4 }, { 21094, 10, -4 }, { 21094, 10, -4 }, { 70982, 10, -4 }, { 70982, 10, -4 }, { 58847, 10, -4 }, { 87182, 10, -4 }, { 34391, 10, -4 }, { 55275, 10, -4 }, { 95282, 10, -4 }, { 23572, 10, -4 }, { 44456, 10, -4 }, { 2, 10, 0 }, { 1788, 10, -3 }, { 18354, 10, -4 }, { 2711, 10, -3 } }, y { { 15996, 10, -4 }, { 12677, 10, -4 }, { -4023, 10, -3 }, { 3061, 10, -3 }, { 111, 10, -3 }, { 2695, 10, -3 }, { -28662, 10, -4 }, { 27563, 10, -4 }, { 3561, 10, -3 }, { 4061, 10, -3 }, { 43658, 10, -4 }, { 3561, 10, -3 }, { 2561, 10, -3 }, { 4561, 10, -3 }, { 18058, 10, -4 }, { 3061, 10, -3 }, { 4061, 10, -3 }, { 44271, 10, -4 }, { 10615, 10, -4 }, { 2695, 10, -3 }, { -6333, 10, -4 }, { 44271, 10, -4 }, { -4271, 10, -4 }, { -15838, 10, -4 }, { -21219, 10, -4 }, { 3561, 10, -3 }, { -11714, 10, -4 }, { -23282, 10, -4 }, { -38168, 10, -4 }, { -4561, 10, -3 }, { 49551, 10, -4 }, { 1941, 10, -3 }, { 5181, 10, -3 }, { 27511, 10, -4 }, { 4371, 10, -3 }, { 4964, 10, -3 }, { 21581, 10, -4 }, { -169, 10, -4 }, { 4964, 10, -3 }, { 1622, 10, -4 }, { -17117, 10, -4 }, { 3561, 10, -3 }, { -10436, 10, -4 }, { -29175, 10, -4 }, { -27384, 10, -4 }, { -4147, 10, -3 }, { -50225, 10, -4 }, { -49751, 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, 6, 6, 8, 9, 10, 10, 12, 12, 13, 14, 16, 18, 21, 21, 22, 23, 24, 25, 25 }, aid2 { 8, 10, 13, 20, 26, 9, 11, 11, 14, 18, 20, 16, 17, 17, 22, 23, 24, 26, 27, 28, 27, 28 } } } } } }, 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 { 646, 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 4 }, { 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 2 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C58 8000000000005801FC00001E00100000000C0CC19E043EC0B3CC1800A803B57754008280203702 2008D821B864D80820FAC0D5B1842108609400C8C9071889C09E80008000000000000001000000 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 "N-(4-acetamidophenyl)-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 "2021.10.14" }, value sval "N-(4-acetamidophenyl)-2-oxo-2-[2-(3-pyridinyl)-3-indolizin yl]acetamide" }, { 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-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindoli zin-3-yl)acetamide" }, { 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-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-y l)acetamide" }, { 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-acetamidophenyl)-2-oxidanylidene-2-(2-pyridin-3-ylind olizin-3-yl)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 "N-(4-acetamidophenyl)-2-keto-2-[2-(3-pyridyl)indolizin-3-y l]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/C23H18N4O3/c1-15(28)25-17-7-9-18(10-8-17)26-23(30 )22(29)21-20(16-5-4-11-24-14-16)13-19-6-2-3-12-27(19)21/h2-14H,1H3,(H,25,28)(H ,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XAKHIWGPPSPIKB-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 { 33, 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 "398.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.4" }, { 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)NC1=CC=C(C=C1)NC(=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 "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)NC(=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 "2021.10.14" }, value fval { 926, 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 "398.13789045" } }, count { heavy-atom 30, 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 } } }