PC-Compound ::= { id { id cid 8256713 }, 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 { 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, 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, 7, 8, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 16, 26, 10, 11, 8, 10, 27, 6, 9, 7, 10, 11, 12, 9, 14, 15, 13, 16, 28, 19, 20, 17, 29, 18, 30, 21, 18, 31, 32, 22, 33, 23, 34, 25, 35, 24, 36, 24, 37, 38, 26, 39, 40 }, order { single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 6, lbottom 11, right 12, rtop 16, 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 }, conformers { { x { { 72437, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 63301, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 64347, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 71962, 10, -4 }, { 49272, 10, -4 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 59739, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 7665, 10, -3 }, { 85294, 10, -4 } }, y { { 1052, 10, -3 }, { -20412, 10, -4 }, { -15412, 10, -4 }, { -20412, 10, -4 }, { -412, 10, -4 }, { -5412, 10, -4 }, { -412, 10, -4 }, { -15412, 10, -4 }, { -5412, 10, -4 }, { -15412, 10, -4 }, { -5412, 10, -4 }, { 9588, 10, -4 }, { -412, 10, -4 }, { -20759, 10, -4 }, { -66, 10, -4 }, { 14588, 10, -4 }, { -1562, 10, -3 }, { -5204, 10, -4 }, { 9588, 10, -4 }, { -5412, 10, -4 }, { 24533, 10, -4 }, { 14588, 10, -4 }, { -412, 10, -4 }, { 9588, 10, -4 }, { 26612, 10, -4 }, { 17952, 10, -4 }, { -26612, 10, -4 }, { 12688, 10, -4 }, { -26958, 10, -4 }, { 6134, 10, -4 }, { -18741, 10, -4 }, { -2083, 10, -4 }, { 12688, 10, -4 }, { -11612, 10, -4 }, { 28682, 10, -4 }, { 20788, 10, -4 }, { -3512, 10, -4 }, { 12688, 10, -4 }, { 32276, 10, -4 }, { 17304, 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, 8, 8, 9, 13, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 25 }, aid2 { 16, 26, 8, 10, 6, 9, 10, 9, 14, 15, 19, 20, 17, 18, 21, 18, 22, 23, 25, 24, 24, 26 } } } } } }, 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 { 622, 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 '00000371C07B3000400000000000000000000000000120000000306080 00000000000081D000001E04100000000C0C85D800B0C182C00008AC03A5725400830080250A10 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-(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)-3-oxo-3-phenyl-1-thiophen-2-ylprop-1-en-2-yl]-1H-quin oxalin-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)-3-oxo-3-phenyl-1-thiophen-2-ylprop-1-en-2-yl]-1H-quin oxalin-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)-3-oxidanylidene-3-phenyl-1-thiophen-2-yl-prop-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-(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/C21H14N2O2S/c24-20(14-7-2-1-3-8-14)16(13-15-9-6-12- 26-15)19-21(25)23-18-11-5-4-10-17(18)22-19/h1-13H,(H,23,25)/b16-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "PJHSEGLVXWYKHX-DTQAZKPQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 358077599, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H14N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 35841306, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)C(=O)C(=CC2=CC=CS2)C3=NC4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)C(=O)/C(=C/C2=CC=CS2)/C3=NC4=CC=CC=C4NC3=O" }, { 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 { 358077599, 10, -6 } } }, count { heavy-atom 26, 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 } }