PC-Compound ::= { id { id cid 3264784 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 10, 21, 6, 10, 13, 7, 9, 11, 21, 33, 9, 12, 8, 10, 11, 15, 14, 16, 17, 23, 24, 25, 26, 18, 28, 19, 27, 20, 29, 18, 30, 31, 20, 32, 34, 22, 35, 36, 37 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 72241, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 72169, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 2866, 10, -3 }, { 72169, 10, -4 }, { 2866, 10, -3 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 14631, 10, -4 }, { 5135, 10, -3 }, { 14631, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 } }, y { { -2, 10, 0 }, { 3, 10, 0 }, { -2, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { -20347, 10, -4 }, { -3, 10, 0 }, { 347, 10, -4 }, { -5, 10, -1 }, { 15, 10, -1 }, { -15208, 10, -4 }, { -4792, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { -26546, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { -112, 10, -2 }, { 6546, 10, -4 }, { 212, 10, -2 }, { -18329, 10, -4 }, { -1671, 10, -4 }, { -31, 10, -2 }, { 119, 10, -2 }, { 131, 10, -2 }, { 24631, 10, -4 }, { 331, 10, -2 }, { 35369, 10, -4 } }, style { annotation { 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, 8, 8, 9, 11, 12, 14, 15, 16, 17, 19 }, aid2 { 6, 10, 7, 9, 9, 12, 10, 11, 15, 14, 16, 17, 18, 19, 20, 18, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 488, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C07B3000000000000000000000000000000000000000306080 000000000000814000001E00100000000C0881980432C083C00000A80325725400820000210200 0888012874980860B2C09591942008609600C8C8071C88808E0000000000020020000000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-methyl-3-oxo-quinoxalin-2-yl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-methyl-3-oxo-2-quinoxalinyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-methyl-3-oxoquinoxalin-2-yl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(4-methyl-3-oxidanylidene-quinoxalin-2-yl)phenyl]ethana mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(3-keto-4-methyl-quinoxalin-2-yl)phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C17H15N3O2/c1-11(21)18-13-8-4-3-7-12(13)16-17(22)20 (2)15-10-6-5-9-14(15)19-16/h3-10H,1-2H3,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BLTDXASXGYGFHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 293116427, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H15N3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2933199, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 618, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 293116427, 10, -6 } } }, count { heavy-atom 22, 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 9 } }