PC-Compound ::= { id { id cid 8256844 }, 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 }, 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, c, c, h, h, 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, 6, 7, 8, 8, 9, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 20, 10, 12, 8, 10, 29, 7, 9, 7, 11, 12, 10, 9, 15, 16, 13, 28, 14, 17, 22, 23, 18, 30, 19, 31, 21, 32, 19, 33, 34, 21, 24, 35, 25, 36, 26, 37, 38, 39, 40, 27, 41, 27, 42, 43 }, order { single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 12, right 11, rtop 13, rbottom 28, parity same, type planar } }, 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 }, conformers { { x { { 72437, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 64347, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89073, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 71962, 10, -4 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 59739, 10, -4 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 7665, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 88425, 10, -4 }, { 95239, 10, -4 }, { 89721, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 1052, 10, -3 }, { -20412, 10, -4 }, { -15412, 10, -4 }, { -20412, 10, -4 }, { -412, 10, -4 }, { -412, 10, -4 }, { -5412, 10, -4 }, { -15412, 10, -4 }, { -5412, 10, -4 }, { -15412, 10, -4 }, { 9588, 10, -4 }, { -5412, 10, -4 }, { 14588, 10, -4 }, { -412, 10, -4 }, { -20759, 10, -4 }, { -66, 10, -4 }, { 24533, 10, -4 }, { -1562, 10, -3 }, { -5204, 10, -4 }, { 17952, 10, -4 }, { 26612, 10, -4 }, { 9588, 10, -4 }, { -5412, 10, -4 }, { 16907, 10, -4 }, { 14588, 10, -4 }, { -412, 10, -4 }, { 9588, 10, -4 }, { 12688, 10, -4 }, { -26612, 10, -4 }, { -26958, 10, -4 }, { 6134, 10, -4 }, { 28682, 10, -4 }, { -18741, 10, -4 }, { -2083, 10, -4 }, { 32276, 10, -4 }, { 12688, 10, -4 }, { -11612, 10, -4 }, { 10741, 10, -4 }, { 16259, 10, -4 }, { 23073, 10, -4 }, { 20788, 10, -4 }, { -3512, 10, -4 }, { 12688, 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, 7, 8, 8, 9, 13, 14, 14, 15, 16, 17, 18, 20, 22, 23, 25, 26 }, aid2 { 13, 20, 8, 10, 7, 9, 10, 9, 15, 16, 17, 22, 23, 18, 19, 21, 19, 21, 25, 26, 27, 27 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 651, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3000400000000000000000000000000120000000306080 00000000000081D000001E04100000000C0C81D80032C182C00008AC03A5725400830080250A10 4888192074D8086032E09591942108609400E8C9871D88808E0000000000000020000000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[(E)-1-benzoyl-2-(5-methyl-2-thienyl)vinyl]-1H-quinoxalin- 2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[(E)-1-(5-methyl-2-thiophenyl)-3-oxo-3-phenylprop-1-en-2-y l]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[(E)-1-(5-methylthiophen-2-yl)-3-oxo-3-phenylprop-1-en-2-y l]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[(E)-1-(5-methylthiophen-2-yl)-3-oxidanylidene-3-phenyl-pr op-1-en-2-yl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[(E)-1-benzoyl-2-(5-methyl-2-thienyl)vinyl]-1H-quinoxalin- 2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C22H16N2O2S/c1-14-11-12-16(27-14)13-17(21(25)15-7-3 -2-4-8-15)20-22(26)24-19-10-6-5-9-18(19)23-20/h2-13H,1H3,(H,24,26)/b17-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "RJSVKCHTUZHISD-GHRIWEEISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 372093249, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H16N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 37243964, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=C(S1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=C(S1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 868, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 372093249, 10, -6 } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }