PC-Compounds ::= { { id { id cid 67946387 }, 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, 49 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 18, 24, 7, 8, 9, 9, 10, 20, 24, 42, 19, 21, 10, 14, 11, 12, 17, 19, 15, 30, 16, 31, 15, 16, 18, 21, 32, 33, 34, 35, 36, 37, 20, 38, 39, 40, 41, 23, 24, 25, 26, 27, 28, 43, 29, 44, 45, 46, 47, 29, 48, 49 }, order { double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 49 }, conformers { { x { { 52531, 10, -4 }, { 88564, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 72101, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 56103, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 62619, 10, -4 }, { 59209, 10, -4 }, { 2866, 10, -3 }, { 68994, 10, -4 }, { 2, 10, 0 }, { 84993, 10, -4 }, { 78314, 10, -4 }, { 81886, 10, -4 }, { 94778, 10, -4 }, { 81421, 10, -4 }, { 68529, 10, -4 }, { 97884, 10, -4 }, { 91206, 10, -4 }, { 63815, 10, -4 }, { 37144, 10, -4 }, { 2866, 10, -3 }, { 68848, 10, -4 }, { 42177, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 14631, 10, -4 }, { 6796, 10, -3 }, { 98918, 10, -4 }, { 7728, 10, -3 }, { 6725, 10, -3 }, { 62462, 10, -4 }, { 69808, 10, -4 }, { 103951, 10, -4 }, { 93132, 10, -4 } }, y { { 14404, 10, -4 }, { 13148, 10, -4 }, { -31059, 10, -4 }, { -47154, 10, -4 }, { 18529, 10, -4 }, { -44107, 10, -4 }, { -34107, 10, -4 }, { -21554, 10, -4 }, { -39107, 10, -4 }, { -44107, 10, -4 }, { -19492, 10, -4 }, { -14111, 10, -4 }, { -2544, 10, -4 }, { -29107, 10, -4 }, { -9987, 10, -4 }, { -4606, 10, -4 }, { -39107, 10, -4 }, { 6961, 10, -4 }, { -49107, 10, -4 }, { 9024, 10, -4 }, { -34107, 10, -4 }, { 30096, 10, -4 }, { 37539, 10, -4 }, { 20591, 10, -4 }, { 32158, 10, -4 }, { 47044, 10, -4 }, { 35477, 10, -4 }, { 41664, 10, -4 }, { 49107, 10, -4 }, { -24107, 10, -4 }, { -1539, 10, -3 }, { -22907, 10, -4 }, { -8708, 10, -4 }, { 9, 10, -4 }, { -45307, 10, -4 }, { -39107, 10, -4 }, { -32907, 10, -4 }, { -55307, 10, -4 }, { 2827, 10, -4 }, { 815, 10, -3 }, { -31007, 10, -4 }, { 23144, 10, -4 }, { 27544, 10, -4 }, { 51659, 10, -4 }, { 41544, 10, -4 }, { 34198, 10, -4 }, { 2941, 10, -3 }, { 42942, 10, -4 }, { 55, 10, -1 } }, 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, 4, 4, 6, 6, 7, 7, 8, 8, 10, 11, 12, 13, 13, 14, 22, 22, 23, 25, 26, 28 }, aid2 { 7, 9, 9, 10, 19, 21, 10, 14, 11, 12, 19, 15, 16, 15, 16, 21, 23, 25, 26, 28, 29, 29 } } } } } }, 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 { 589, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07BB0000000000000000000000000000001600000003C60 8000000000005801FC00001E00100000000C0CC19F043FD0B7CC1000A803B777740082802D3512 A009D8A1B874D88868F2C0DDF1942508688602C8C9A71889809E88000000001000001000000000 200000000000000000'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-methyl-N-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)pheny l]-2-oxo-ethyl]benzamide" }, { 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-methyl-N-[2-[4-(2-methyl-1-imidazo[4,5-c]pyridinyl)pheny l]-2-oxoethyl]benzamide" }, { 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-methyl-N-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-y l)phenyl]-2-oxoethyl]benzamide" }, { 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-methyl-N-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)pheny l]-2-oxoethyl]benzamide" }, { 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-methyl-N-[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)pheny l]-2-oxidanylidene-ethyl]benzamide" }, { 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-[2-keto-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl] ethyl]-2-methyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H20N4O2/c1-15-5-3-4-6-19(15)23(29)25-14-22(28) 17-7-9-18(10-8-17)27-16(2)26-20-13-24-12-11-21(20)27/h3-13H,14H2,1-2H3,(H,25,2 9)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JMOIGNFGZYAYAP-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 { 35, 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 "384.15862589" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C(=O)NCC(=O)C2=CC=C(C=C2)N3C(=NC4=C3C=CN=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C(=O)NCC(=O)C2=CC=C(C=C2)N3C(=NC4=C3C=CN=C4)C" }, { 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 { 769, 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 "384.15862589" } }, count { heavy-atom 29, 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 } } }