PC-Compounds ::= { { id { id cid 22668207 }, 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, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 18, 8, 18, 33, 14, 15, 34, 16, 40, 41, 20, 26, 8, 10, 11, 27, 28, 12, 13, 14, 12, 29, 13, 30, 31, 32, 16, 17, 19, 21, 35, 20, 22, 36, 23, 22, 37, 38, 24, 39, 25, 42, 26, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, 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 { { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 9136, 10, -3 } }, y { { -25, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { -5, 10, 0 }, { 4, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { 5, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { 4, 10, 0 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 219, 10, -2 }, { -219, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { -612, 10, -2 }, { 531, 10, -2 }, { -381, 10, -2 }, { -288, 10, -2 }, { 612, 10, -2 }, { 531, 10, -2 }, { 369, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 10, 11, 15, 15, 16, 17, 19, 20, 21, 23, 24, 25 }, aid2 { 20, 26, 10, 11, 12, 13, 12, 13, 16, 17, 19, 21, 22, 23, 22, 24, 25, 26 } } } } } }, 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 { 476, 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 3 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C08C19E043CC092C81000A803357754008280203702 2008D8A1B874D80860F2C095B1942108609600C8C9871888008E40000000000000208000000000 000040000000000000'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-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyridine-2-c arboxamide" }, { 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-[(2-aminoanilino)-oxomethyl]phenyl]methyl]-2-pyridin ecarboxamide" }, { 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-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyrid ine-2-carboxamide" }, { 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-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyridine-2-c arboxamide" }, { 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-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyridine-2-c arboxamide" }, { 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-[(2-aminophenyl)carbamoyl]benzyl]picolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H18N4O2/c21-16-5-1-2-6-17(16)24-19(25)15-10-8- 14(9-11-15)13-23-20(26)18-7-3-4-12-22-18/h1-12H,13,21H2,(H,23,26)(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CALCBQNHJWUHCA-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 { 21, 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 "346.14297583" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H18N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "346.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)C3=CC=CC=N3" }, { 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 { 971, 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 "346.14297583" } }, count { heavy-atom 26, 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 } } }