PC-Compound ::= { id { id cid 5468 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 6, 7, 12, 30, 11, 12, 6, 9, 12, 19, 8, 10, 11, 10, 20, 21, 22, 23, 24, 13, 14, 15, 16, 25, 17, 26, 18, 27, 18, 28, 29 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 12, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 46456, 10, -4 }, { 78916, 10, -4 }, { 2, 10, 0 }, { 64903, 10, -4 }, { 63092, 10, -4 }, { 53147, 10, -4 }, { 3732, 10, -3 }, { 48147, 10, -4 }, { 6716, 10, -3 }, { 38366, 10, -4 }, { 2866, 10, -3 }, { 6897, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71546, 10, -4 }, { 50669, 10, -4 }, { 61496, 10, -4 }, { 69682, 10, -4 }, { 72824, 10, -4 }, { 33758, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 8256, 10, -3 } }, y { { 366, 10, -3 }, { 17092, 10, -4 }, { 7728, 10, -4 }, { 27272, 10, -4 }, { 10047, 10, -4 }, { 11092, 10, -4 }, { 7728, 10, -4 }, { 19752, 10, -4 }, { 911, 10, -4 }, { 17673, 10, -4 }, { 2728, 10, -4 }, { 18137, 10, -4 }, { -7272, 10, -4 }, { -12272, 10, -4 }, { -12272, 10, -4 }, { -22272, 10, -4 }, { -22272, 10, -4 }, { -27272, 10, -4 }, { 9158, 10, -4 }, { 25416, 10, -4 }, { -1611, 10, -4 }, { -4753, 10, -4 }, { 3433, 10, -4 }, { 21822, 10, -4 }, { -9172, 10, -4 }, { -9172, 10, -4 }, { -25372, 10, -4 }, { -25372, 10, -4 }, { -33472, 10, -4 }, { 22107, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 6, 7, 8, 13, 13, 14, 15, 16, 17 }, aid2 { 6, 7, 19, 8, 10, 10, 14, 15, 16, 17, 18, 18 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 323, 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 '00000371C0703000400000000000000000000000000120000000300000 00000000000001C000001A04000800000D0480D8003209800002088C02A0D20800030080240810 4888190000C8082032A0151080610024C00128898788C8E08E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(5-benzoyl-2-thienyl)propanoic acid" }, { 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 "2-(5-benzoyl-2-thiophenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(5-benzoylthiophen-2-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[5-(phenylcarbonyl)thiophen-2-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(5-benzoyl-2-thienyl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5- 3-2-4-6-10/h2-9H,1H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "GUHPRPJDBZHYCJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 33, 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 { 260050715, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C14H12O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 26030828, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)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 { 826, 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 { 260050715, 10, -6 } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }