PC-Compounds ::= { { id { id cid 1901377 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 13, 17, 10, 8, 11, 8, 9, 10, 10, 11, 22, 8, 11, 12, 14, 19, 20, 13, 21, 15, 18, 23, 16, 24, 17, 25, 26, 27, 28 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 11, right 12, rtop 21, rbottom 13, 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 }, conformers { { x { { 3618, 10, -3 }, { 62731, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 54071, 10, -4 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 54071, 10, -4 }, { 39305, 10, -4 }, { 4329, 10, -3 }, { 22721, 10, -4 }, { 5944, 10, -3 }, { 5944, 10, -3 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 36734, 10, -4 }, { 48702, 10, -4 }, { 5944, 10, -3 } }, 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 }, { -5194, 10, -4 }, { 9806, 10, -4 }, { 9806, 10, -4 }, { 19806, 10, -4 }, { -25194, 10, -4 }, { 25684, 10, -4 }, { 35194, 10, -4 }, { 35194, 10, -4 }, { -35194, 10, -4 }, { -19118, 10, -4 }, { -2602, 10, -3 }, { 6706, 10, -4 }, { 7906, 10, -4 }, { -22094, 10, -4 }, { 23768, 10, -4 }, { 4021, 10, -3 }, { 4021, 10, -3 }, { -38294, 10, -4 }, { -38294, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 13, 15, 16 }, aid2 { 13, 17, 15, 16, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 445, 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 00000000000000018000001E04100000000C00C5D004B10183C000088C02215210008300802008 194888190800C888202AA85110840000288702A889860000000000000000000000000000000000 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-(2-thienylmethylene)-2-thioxo-hexahydropyri midine-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-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethyli dene)-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-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-yl methylidene)-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-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethyli dene)-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-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethyli dene)-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-(2-thenylidene)-2-thioxo-hexahydropyrimidin e-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/C12H10N2O2S2/c1-2-5-14-11(16)9(10(15)13-12(14)17) 7-8-4-3-6-18-8/h2-4,6-7H,1,5H2,(H,13,15,17)/b9-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WABDRTXYPFNUPO-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 { 21, 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 "278.01836991" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H10N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1C(=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 "C=CCN1C(=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 { 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 "278.01836991" } }, count { heavy-atom 18, 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 } } }