PC-Compounds ::= { { id { id cid 6505747 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { s, o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 16, 21, 24, 19, 9, 16, 18, 18, 19, 36, 8, 12, 13, 25, 10, 11, 14, 15, 14, 26, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 17, 19, 20, 21, 37, 22, 23, 38, 24, 39, 40 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 17, ltop 16, lbottom 19, right 20, rtop 37, rbottom 21, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 62731, 10, -4 }, { 2809, 10, -3 }, { 3618, 10, -3 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 40041, 10, -4 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 50971, 10, -4 }, { 5944, 10, -3 }, { 57171, 10, -4 }, { 3365, 10, -3 }, { 31381, 10, -4 }, { 3985, 10, -3 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 5944, 10, -3 }, { 22721, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 36734, 10, -4 } }, y { { -194, 10, -4 }, { -194, 10, -4 }, { 35684, 10, -4 }, { 29806, 10, -4 }, { -194, 10, -4 }, { 14806, 10, -4 }, { -40194, 10, -4 }, { -30194, 10, -4 }, { -10194, 10, -4 }, { -25194, 10, -4 }, { -25194, 10, -4 }, { -45194, 10, -4 }, { -45194, 10, -4 }, { -15194, 10, -4 }, { -15194, 10, -4 }, { 4806, 10, -4 }, { 14806, 10, -4 }, { 4806, 10, -4 }, { 19806, 10, -4 }, { 19806, 10, -4 }, { 29806, 10, -4 }, { 35684, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { -37094, 10, -4 }, { -28294, 10, -4 }, { -28294, 10, -4 }, { -50564, 10, -4 }, { -48294, 10, -4 }, { -39825, 10, -4 }, { -39825, 10, -4 }, { -48294, 10, -4 }, { -50564, 10, -4 }, { -12094, 10, -4 }, { -12094, 10, -4 }, { 17906, 10, -4 }, { 16706, 10, -4 }, { 33768, 10, -4 }, { 5021, 10, -3 }, { 5021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 9, 9, 10, 11, 21, 22, 23 }, aid2 { 21, 24, 10, 11, 14, 15, 14, 15, 22, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 565, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001200000003C40 0000000000000001C000001E04100000000D0CA1980233C483C004408C02AD52D0008208002522 09088801066CC88C263ACCF59B863928ECC513C8E9A79880C00E88000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5E)-5-(2-furylmethylene)-1-(4-isopropylphenyl)-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 "2021.10.14" }, value sval "(5E)-5-(2-furanylmethylidene)-1-(4-propan-2-ylphenyl)-2-su lfanylidene-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 "2021.10.14" }, value sval "(5E)-5-(furan-2-ylmethylidene)-1-(4-propan-2-ylphen yl)-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 "2021.10.14" }, value sval "(5E)-5-(furan-2-ylmethylidene)-1-(4-propan-2-ylphenyl)-2-s ulfanylidene-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 "2021.10.14" }, value sval "(5E)-5-(furan-2-ylmethylidene)-1-(4-propan-2-ylphenyl)-2-s ulfanylidene-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 "2021.10.14" }, value sval "(5E)-5-(2-furfurylidene)-1-p-cumenyl-2-thioxo-hexahydropyr imidine-4,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H16N2O3S/c1-11(2)12-5-7-13(8-6-12)20-17(22)15( 16(21)19-18(20)24)10-14-4-3-9-23-14/h3-11H,1-2H3,(H,19,21,24)/b15-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KUEJADYSPIXLLC-XNTDXEJSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.08816355" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H16N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)NC2=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CO3)/C(=O)NC2=S" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 946, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.08816355" } }, count { heavy-atom 24, 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 } } }