PC-Compounds ::= { { id { id cid 21083645 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 12, 17, 9, 18, 6, 9, 19, 7, 8, 7, 11, 10, 9, 12, 13, 20, 14, 21, 15, 14, 18, 22, 16, 23, 17, 24, 25, 26 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 82346, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 90437, 10, -4 }, { 97128, 10, -4 }, { 92128, 10, -4 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 91726, 10, -4 }, { 103294, 10, -4 }, { 9465, 10, -3 }, { 28703, 10, -4 } }, y { { 17033, 10, -4 }, { -12912, 10, -4 }, { 2363, 10, -4 }, { -12912, 10, -4 }, { 7088, 10, -4 }, { -7912, 10, -4 }, { 2088, 10, -4 }, { 2088, 10, -4 }, { -7912, 10, -4 }, { 7434, 10, -4 }, { -13259, 10, -4 }, { 7088, 10, -4 }, { 2296, 10, -4 }, { -812, 10, -3 }, { 302, 10, -3 }, { 10452, 10, -4 }, { 19112, 10, -4 }, { 7329, 10, -4 }, { -19112, 10, -4 }, { 13634, 10, -4 }, { -19458, 10, -4 }, { -11241, 10, -4 }, { -3044, 10, -4 }, { 9804, 10, -4 }, { 24776, 10, -4 }, { 13529, 10, -4 } }, style { annotation { 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, 10, 11, 12, 13, 15, 16 }, aid2 { 12, 17, 6, 9, 7, 8, 7, 11, 10, 9, 13, 14, 15, 14, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 397, 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 2 }, { 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 '00000371C07330004000000000000000000000000001200000003040 0000000000000081C000001E04100000000C08A5D802B0C182C00008AC032D72D400830080250A 104888192074D80860B2E09591942108609400E8C9871C89009E08000040000000201000008000 000040000000000000'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-oxo-3-(2-thienyl)-1H-quinoxaline-6-carbaldehyde" }, { 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-oxo-3-thiophen-2-yl-1H-quinoxaline-6-carboxaldehyde" }, { 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-oxo-3-thiophen-2-yl-1H-quinoxaline-6-carbaldehyde" }, { 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-oxo-3-thiophen-2-yl-1H-quinoxaline-6-carbaldehyde" }, { 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-oxidanylidene-3-thiophen-2-yl-1H-quinoxaline-6-carbaldeh yde" }, { 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 "2-keto-3-(2-thienyl)-1H-quinoxaline-6-carbaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H8N2O2S/c16-7-8-3-4-9-10(6-8)14-12(13(17)15-9) 11-2-1-5-18-11/h1-7H,(H,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XGPQSLYLKCFSEX-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 { 18, 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 "256.03064868" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H8N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "256.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CSC(=C1)C2=NC3=C(C=CC(=C3)C=O)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CSC(=C1)C2=NC3=C(C=CC(=C3)C=O)NC2=O" }, { 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 { 868, 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 "256.03064868" } }, count { heavy-atom 18, 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 } } }