PC-Compounds ::= { { id { id cid 2572725 }, 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 { br, s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17 }, aid2 { 18, 9, 18, 8, 15, 7, 12, 10, 15, 11, 10, 19, 20, 10, 14, 13, 15, 13, 17, 21, 16, 22, 18, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, 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 { { 2, 10, 0 }, { 37601, 10, -4 }, { 72144, 10, -4 }, { 102176, 10, -4 }, { 57281, 10, -4 }, { 77496, 10, -4 }, { 92176, 10, -4 }, { 62633, 10, -4 }, { 45691, 10, -4 }, { 55202, 10, -4 }, { 89086, 10, -4 }, { 105266, 10, -4 }, { 97176, 10, -4 }, { 42601, 10, -4 }, { 79575, 10, -4 }, { 32601, 10, -4 }, { 114776, 10, -4 }, { 29511, 10, -4 }, { 65544, 10, -4 }, { 57747, 10, -4 }, { 97176, 10, -4 }, { 46245, 10, -4 }, { 28956, 10, -4 }, { 116692, 10, -4 }, { 120673, 10, -4 }, { 11286, 10, -3 } }, y { { -5146, 10, -4 }, { -7934, 10, -4 }, { -1545, 10, -4 }, { -7455, 10, -4 }, { -14928, 10, -4 }, { 14928, 10, -4 }, { -7455, 10, -4 }, { 1545, 10, -4 }, { -2056, 10, -4 }, { -5146, 10, -4 }, { 2056, 10, -4 }, { 2056, 10, -4 }, { 7934, 10, -4 }, { 7455, 10, -4 }, { 5146, 10, -4 }, { 7455, 10, -4 }, { 5146, 10, -4 }, { -2056, 10, -4 }, { 7019, 10, -4 }, { 5362, 10, -4 }, { 14134, 10, -4 }, { 1247, 10, -3 }, { 1247, 10, -3 }, { -75, 10, -3 }, { 7062, 10, -4 }, { 11043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 7, 9, 11, 12, 14, 16 }, aid2 { 9, 18, 7, 12, 11, 14, 13, 13, 16, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 341, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07238004010000000000000000000000001624000000000 0000000000000001E000001E0444000001280CA1D602328D90100408AD01A4F24A06830080262A 14689839F66CFA0A263AA0B59E83118066C01928EBD7CB40000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(5-bromo-2-thienyl)-2-oxo-ethyl] 5-methylisoxazole-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-3-isoxazolecarboxylic acid [2-(5-bromo-2-thiophenyl)-2-oxoethyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(5-bromanylthiophen-2-yl)-2-oxidanylidene-ethyl] 5-methyl-1,2-oxazole-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methylisoxazole-3-carboxylic acid [2-(5-bromo-2-thienyl)-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H8BrNO4S/c1-6-4-7(13-17-6)11(15)16-5-8(14)9-2- 3-10(12)18-9/h2-4H,5H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QTYRXDNEKDYHIG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "328.93574" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H8BrNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NO1)C(=O)OCC(=O)C2=CC=C(S2)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NO1)C(=O)OCC(=O)C2=CC=C(S2)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 976, 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 "328.93574" } }, 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 } } }