PC-Compounds ::= { { id { id cid 5956650 }, 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 }, element { s, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 14, 14, 14, 15, 15, 16, 16, 16, 17 }, aid2 { 8, 17, 13, 9, 12, 9, 13, 14, 12, 13, 19, 9, 10, 12, 10, 11, 18, 15, 16, 20, 21, 22, 17, 23, 24, 25, 26, 27 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 12, right 10, rtop 18, rbottom 8, parity opposite, 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 }, conformers { { x { { 45691, 10, -4 }, { 72242, 10, -4 }, { 37601, 10, -4 }, { 54921, 10, -4 }, { 54921, 10, -4 }, { 63582, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 29511, 10, -4 }, { 54921, 10, -4 }, { 63582, 10, -4 }, { 54921, 10, -4 }, { 32601, 10, -4 }, { 2, 10, 0 }, { 42601, 10, -4 }, { 32231, 10, -4 }, { 68951, 10, -4 }, { 48721, 10, -4 }, { 54921, 10, -4 }, { 61121, 10, -4 }, { 28956, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 46245, 10, -4 } }, y { { 18184, 10, -4 }, { -17694, 10, -4 }, { -17694, 10, -4 }, { 12306, 10, -4 }, { -17694, 10, -4 }, { -2694, 10, -4 }, { -2694, 10, -4 }, { 12306, 10, -4 }, { -12694, 10, -4 }, { 2306, 10, -4 }, { 18184, 10, -4 }, { 2306, 10, -4 }, { -12694, 10, -4 }, { -27694, 10, -4 }, { 27694, 10, -4 }, { 15094, 10, -4 }, { 27694, 10, -4 }, { -794, 10, -4 }, { 406, 10, -4 }, { -27694, 10, -4 }, { -33894, 10, -4 }, { -27694, 10, -4 }, { 3271, 10, -3 }, { 2099, 10, -3 }, { 13178, 10, -4 }, { 9197, 10, -4 }, { 3271, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 11, 15 }, aid2 { 8, 17, 11, 15, 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 { 42, 10, 1 } }, { 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 1 }, { 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 '00000371C07330006000000000000000000000000001200000002C00 00000000000000018000001E04100000000C0085D804B30183C000088C02215210008300802008 194888190800C888202AA851108400002883022889860000000A00000000000000000000000000 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 "(5E)-1-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-h exahydropyrimidine-4,6-dione" }, { 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 "(5E)-1-methyl-5-[(3-methyl-2-thiophenyl)methylidene]-2-sul fanylidene-1,3-diazinane-4,6-dione" }, { 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 "(5E)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene ]-2-sulfanylidene-1,3-diazinane-4,6-dione" }, { 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 "(5E)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sul fanylidene-1,3-diazinane-4,6-dione" }, { 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 "(5E)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sul fanylidene-1,3-diazinane-4,6-dione" }, { 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 "(5E)-1-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-h exahydropyrimidine-4,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H10N2O2S2/c1-6-3-4-17-8(6)5-7-9(14)12-11(16)13 (2)10(7)15/h3-5H,1-2H3,(H,12,14,16)/b7-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JGVPOYPATDMBCN-FNORWQNLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "266.01836991" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H10N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.3" }, { 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(SC=C1)C=C2C(=O)NC(=S)N(C2=O)C" }, { 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(SC=C1)/C=C/2\C(=O)NC(=S)N(C2=O)C" }, { 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 { 11, 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 "266.01836991" } }, count { heavy-atom 17, 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 -1 } } }