PC-Compounds ::= { { id { id cid 21380705 }, 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 }, element { s, s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 15, 19, 12, 11, 17, 9, 13, 8, 9, 12, 12, 13, 24, 11, 20, 21, 10, 13, 14, 22, 23, 15, 25, 16, 18, 26, 27, 28, 29, 19, 30, 31 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 9, lbottom 13, right 14, rtop 15, rbottom 25, 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 }, conformers { { x { { 34782, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 79128, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 55702, 10, -4 }, { 59687, 10, -4 }, { 76574, 10, -4 }, { 72588, 10, -4 }, { 75837, 10, -4 }, { 44487, 10, -4 }, { 25402, 10, -4 }, { 76028, 10, -4 }, { 84497, 10, -4 }, { 82228, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 5055, 10, -4 }, { 0, 10, 0 }, { -25, 10, -1 }, { 0, 10, 0 }, { 3, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 19067, 10, -4 }, { -3, 10, 0 }, { 11636, 10, -4 }, { 2976, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { -16077, 10, -4 }, { -9174, 10, -4 }, { 181, 10, -2 }, { 262, 10, -2 }, { 25132, 10, -4 }, { -35369, 10, -4 }, { -331, 10, -2 }, { -24631, 10, -4 }, { 12284, 10, -4 }, { -2688, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 16, 18 }, aid2 { 15, 19, 16, 18, 19 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 437, 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 5 }, { 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 4 }, { 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 00000000000000018000001E04100000000C00E5D006B30183C004088C02215210008300802008 194888190800C88A202AA85110850000288702B889860000000000000000000000000000000000 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 "(5Z)-1-(2-methoxyethyl)-5-(2-thienylmethylene)-2-thioxo-he xahydropyrimidine-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 "(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylme thylidene)-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 "(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen -2-ylmethylidene)-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 "(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylme thylidene)-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 "(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylme thylidene)-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 "(5Z)-1-(2-methoxyethyl)-5-(2-thenylidene)-2-thioxo-hexahyd ropyrimidine-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/C12H12N2O3S2/c1-17-5-4-14-11(16)9(10(15)13-12(14) 18)7-8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,15,18)/b9-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UMINQCCWJFKUMM-CLFYSBASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "296.02893460" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H12N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C(=O)/C(=C\C2=CC=CS2)/C(=O)NC1=S" }, { 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 { 119, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.02893460" } }, count { heavy-atom 19, 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 } } }