PC-Compounds ::= { { id { id cid 646343 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 13, 17, 4, 5, 9, 11, 10, 12, 7, 8, 18, 19, 9, 20, 21, 10, 22, 23, 10, 12, 13, 14, 15, 24, 25, 26, 16, 27, 17, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, 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, 27, 28, 29 }, conformers { { x { { 34782, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 77106, 10, -4 }, { 7127, 10, -3 }, { 7127, 10, -3 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 81714, 10, -4 }, { 81714, 10, -4 }, { 76644, 10, -4 }, { 68759, 10, -4 }, { 68759, 10, -4 }, { 76644, 10, -4 }, { 32727, 10, -4 }, { 30457, 10, -4 }, { 38927, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 18933, 10, -4 }, { 18988, 10, -4 }, { -21012, 10, -4 }, { 8988, 10, -4 }, { -11012, 10, -4 }, { -1012, 10, -4 }, { 7035, 10, -4 }, { -9059, 10, -4 }, { 3988, 10, -4 }, { -6012, 10, -4 }, { 3988, 10, -4 }, { -6012, 10, -4 }, { 8988, 10, -4 }, { -11012, 10, -4 }, { 492, 10, -3 }, { 12352, 10, -4 }, { 21012, 10, -4 }, { -5159, 10, -4 }, { 3135, 10, -4 }, { 10127, 10, -4 }, { 12704, 10, -4 }, { -14729, 10, -4 }, { -12152, 10, -4 }, { -5643, 10, -4 }, { -14112, 10, -4 }, { -16382, 10, -4 }, { -1144, 10, -4 }, { 11704, 10, -4 }, { 26676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 9, 11, 13, 15, 16 }, aid2 { 13, 17, 9, 11, 10, 12, 10, 12, 15, 16, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 442, 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 0 }, { 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 1 }, { 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 '00000371C07330004000000000000000000000000001220000002000 00000000000040018000001C04040000000808855000B201821000088500244242008300802008 10688818000488082022A09111840008608000A888061000000000000000000000000000000000 000000000000000000'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-methyl-1-oxido-3-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b ]pyrazin-4-ium 4-oxide" }, { 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-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta [b]pyrazin-4-ium 4-oxide" }, { 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-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5H-cyc lopenta[b]pyrazin-4-ium 4-oxide" }, { 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-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta [b]pyrazin-4-ium 4-oxide" }, { 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-methyl-1-oxidanidyl-3-thiophen-2-yl-6,7-dihydro-5H-cyclo penta[b]pyrazin-4-ium 4-oxide" }, { 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-methyl-1-oxido-3-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b ]pyrazin-4-ium 4-oxide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H12N2O2S/c1-8-12(11-6-3-7-17-11)14(16)10-5-2-4 -9(10)13(8)15/h3,6-7H,2,4-5H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KQVCPEMIEXGLFR-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 { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.06194880" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H12N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C([N+](=O)C2=C(N1[O-])CCC2)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C([N+](=O)C2=C(N1[O-])CCC2)C3=CC=CS3" }, { 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 { 746, 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 "248.06194880" } }, count { heavy-atom 17, 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 } } }