PC-Compound ::= { id { id cid 67206316 }, 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 }, element { s, o, o, 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, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 12, 12, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 17, 25, 11, 16, 6, 16, 31, 7, 14, 7, 12, 9, 9, 11, 13, 26, 11, 15, 27, 28, 13, 29, 30, 16, 17, 18, 19, 20, 21, 32, 22, 33, 24, 34, 23, 35, 23, 36, 37, 25, 38, 39 }, order { single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 34782, 10, -4 }, { 8841, 10, -3 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 79808, 10, -4 }, { 70747, 10, -4 }, { 97128, 10, -4 }, { 88448, 10, -4 }, { 70747, 10, -4 }, { 79808, 10, -4 }, { 44487, 10, -4 }, { 105769, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 10573, 10, -3 }, { 114448, 10, -4 }, { 26691, 10, -4 }, { 114371, 10, -4 }, { 123089, 10, -4 }, { 123051, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 70675, 10, -4 }, { 93161, 10, -4 }, { 101132, 10, -4 }, { 70675, 10, -4 }, { 85165, 10, -4 }, { 53147, 10, -4 }, { 100349, 10, -4 }, { 114472, 10, -4 }, { 25402, 10, -4 }, { 114347, 10, -4 }, { 128471, 10, -4 }, { 128408, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 15374, 10, -4 }, { 15671, 10, -4 }, { -14571, 10, -4 }, { -14571, 10, -4 }, { 5429, 10, -4 }, { -9571, 10, -4 }, { 429, 10, -4 }, { 637, 10, -4 }, { 5776, 10, -4 }, { 704, 10, -4 }, { 5671, 10, -4 }, { -14917, 10, -4 }, { -9779, 10, -4 }, { 429, 10, -4 }, { 5738, 10, -4 }, { -9571, 10, -4 }, { 5429, 10, -4 }, { 15737, 10, -4 }, { 771, 10, -4 }, { 1362, 10, -4 }, { 20771, 10, -4 }, { 5804, 10, -4 }, { 15804, 10, -4 }, { 8793, 10, -4 }, { 17454, 10, -4 }, { 11975, 10, -4 }, { -4061, 10, -4 }, { -403, 10, -3 }, { -21117, 10, -4 }, { -129, 10, -2 }, { -20771, 10, -4 }, { 18817, 10, -4 }, { -5429, 10, -4 }, { -4703, 10, -4 }, { 26971, 10, -4 }, { 2725, 10, -4 }, { 18925, 10, -4 }, { 8145, 10, -4 }, { 23118, 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 { 1, 1, 4, 4, 5, 5, 6, 6, 7, 8, 8, 12, 14, 15, 15, 17, 18, 19, 20, 21, 22, 24 }, aid2 { 17, 25, 6, 16, 7, 14, 7, 12, 9, 9, 13, 13, 16, 18, 19, 20, 21, 22, 24, 23, 23, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 556, 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 1 }, { 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 4 }, { 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 '00000371C07B3000400000000000000000000000000120000000306080 00000000000081D000001E04100000000C0C85D800B0C182C00008AC03A5725400830080250A10 4888192074D80860B2E09591942108609400E8C9871C89C09E0800004000000020100000800000 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 "6-(2-phenylacetyl)-3-(2-thienyl)-1H-quinoxalin-2-one" }, { 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 "6-(1-oxo-2-phenylethyl)-3-thiophen-2-yl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-(2-phenylacetyl)-3-thiophen-2-yl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-(2-phenylethanoyl)-3-thiophen-2-yl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-(2-phenylacetyl)-3-(2-thienyl)-1H-quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H14N2O2S/c23-17(11-13-5-2-1-3-6-13)14-8-9-15-16( 12-14)21-19(20(24)22-15)18-7-4-10-25-18/h1-10,12H,11H2,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HQSKDVJMJRGHNC-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 { 36, 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 { 346077599, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H14N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34640236, 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)CC(=O)C2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4" }, { 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)CC(=O)C2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4" }, { 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 { 868, 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 { 346077599, 10, -6 } } }, count { heavy-atom 25, 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 } }