PC-Compound ::= { id { id cid 53347979 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 21, 10, 12, 27, 8, 11, 9, 21, 32, 22, 25, 8, 9, 13, 12, 14, 11, 15, 16, 17, 28, 18, 29, 19, 30, 20, 31, 18, 33, 34, 20, 35, 36, 22, 23, 24, 37, 26, 38, 26, 40, 39 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 5135, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 } }, y { { -294, 10, -2 }, { 206, 10, -2 }, { -294, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { -29747, 10, -4 }, { -9053, 10, -4 }, { -94, 10, -2 }, { 6, 10, -2 }, { -24608, 10, -4 }, { -14192, 10, -4 }, { 156, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { 118, 10, -2 }, { -35946, 10, -4 }, { -2854, 10, -4 }, { 25, 10, -2 }, { -125, 10, -2 }, { 37, 10, -2 }, { -27729, 10, -4 }, { -11071, 10, -4 }, { 337, 10, -2 }, { 418, 10, -2 }, { 337, 10, -2 }, { 175, 10, -2 } }, style { annotation { aromatic, 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, 9, 10, 10, 11, 13, 14, 15, 16, 17, 19, 22, 23, 24, 25 }, aid2 { 10, 12, 8, 11, 22, 25, 9, 13, 12, 14, 11, 15, 16, 17, 18, 19, 20, 18, 20, 23, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 576, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C07BB0000000000000000000000000000000000000003C6081 00000000000081D000001E00100000000C08C19E043CC092C81000A80335775400828020370220 08D821B874D80860F2C095B1942108609400C8C9871C88808E0000000000020020000000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]pyridine-2-c arboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]picolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H14N4O2/c25-19(17-11-5-6-12-21-17)23-14-8-2-1-7- 13(14)18-20(26)24-16-10-4-3-9-15(16)22-18/h1-12H,(H,23,25)(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "QLAGTTKXNSYXDL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 342111676, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H14N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34235076, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CC=N4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 834, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 342111676, 10, -6 } } }, 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 10 } }