PC-Compounds ::= { { id { id cid 7333766 }, 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, n, n, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19 }, aid2 { 11, 18, 12, 8, 13, 8, 9, 12, 12, 13, 23, 8, 10, 13, 17, 20, 21, 11, 22, 14, 15, 16, 18, 24, 25, 26, 27, 19, 28, 29, 30, 31 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 13, right 10, rtop 22, rbottom 11, 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, 28, 29, 30, 31 }, conformers { { x { { 45691, 10, -4 }, { 72242, 10, -4 }, { 37601, 10, -4 }, { 54921, 10, -4 }, { 54921, 10, -4 }, { 63582, 10, -4 }, { 46261, 10, -4 }, { 46261, 10, -4 }, { 54921, 10, -4 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 63582, 10, -4 }, { 54921, 10, -4 }, { 29511, 10, -4 }, { 32601, 10, -4 }, { 2, 10, 0 }, { 63582, 10, -4 }, { 42601, 10, -4 }, { 63582, 10, -4 }, { 48815, 10, -4 }, { 52801, 10, -4 }, { 32231, 10, -4 }, { 68951, 10, -4 }, { 28956, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 68951, 10, -4 }, { 46245, 10, -4 }, { 58212, 10, -4 }, { 68951, 10, -4 } }, y { { 25684, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { 19806, 10, -4 }, { -10194, 10, -4 }, { 4806, 10, -4 }, { 4806, 10, -4 }, { -5194, 10, -4 }, { -20194, 10, -4 }, { 9806, 10, -4 }, { 19806, 10, -4 }, { -5194, 10, -4 }, { 9806, 10, -4 }, { 25684, 10, -4 }, { 35194, 10, -4 }, { 22594, 10, -4 }, { -25194, 10, -4 }, { 35194, 10, -4 }, { -35194, 10, -4 }, { -19118, 10, -4 }, { -2602, 10, -3 }, { 6706, 10, -4 }, { 7906, 10, -4 }, { 4021, 10, -3 }, { 2849, 10, -3 }, { 20678, 10, -4 }, { 16697, 10, -4 }, { -22094, 10, -4 }, { 4021, 10, -3 }, { -38294, 10, -4 }, { -38294, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 14, 15 }, aid2 { 11, 18, 14, 15, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 473, 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 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 3 }, { 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 00000000000000018000001E04100000000C00C5D804B30183C000088C02215210008300802008 194888190800C888202AA85110840000288702A889860000000A00000000000000000000000000 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-allyl-5-[(3-methyl-2-thienyl)methylene]-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 "(5E)-5-[(3-methyl-2-thiophenyl)methylidene]-1-prop-2-enyl- 2-sulfanylidene-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)-5-[(3-methylthiophen-2-yl)methylidene]-1-prop- 2-enyl-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)-5-[(3-methylthiophen-2-yl)methylidene]-1-prop-2-enyl- 2-sulfanylidene-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)-5-[(3-methylthiophen-2-yl)methylidene]-1-prop-2-enyl- 2-sulfanylidene-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-allyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-he xahydropyrimidine-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/C13H12N2O2S2/c1-3-5-15-12(17)9(11(16)14-13(15)18) 7-10-8(2)4-6-19-10/h3-4,6-7H,1,5H2,2H3,(H,14,16,18)/b9-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LDBCHCVBIBATEK-VQHVLOKHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "292.03401998" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H12N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.4" }, { 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)CC=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)CC=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 "292.03401998" } }, 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 } } }