PC-Compounds ::= { { id { id cid 3032306 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 15, 16, 16, 18, 18 }, aid2 { 17, 12, 13, 12, 17, 30, 13, 17, 31, 7, 10, 12, 13, 8, 11, 19, 9, 20, 21, 14, 22, 23, 16, 24, 25, 15, 26, 15, 27, 28, 29, 18, 32, 33, 34 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 11, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 4, 10, 0 }, { 2268, 10, -3 }, { 5732, 10, -3 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 4, 10, 0 }, { 45, 10, -1 }, { 55, 10, -1 }, { 6, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 55, 10, -1 }, { 45, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 481, 10, -2 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 338, 10, -2 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 419, 10, -2 }, { 2597, 10, -3 }, { 5403, 10, -3 }, { 219, 10, -2 }, { 231, 10, -2 }, { 138, 10, -2 } }, y { { -2799, 10, -3 }, { 201, 10, -3 }, { 201, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { 201, 10, -3 }, { 1067, 10, -3 }, { 1067, 10, -3 }, { 1933, 10, -3 }, { 1067, 10, -3 }, { 1933, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { 2799, 10, -3 }, { 2799, 10, -3 }, { 1067, 10, -3 }, { -1799, 10, -3 }, { 1933, 10, -3 }, { 5301, 10, -4 }, { 4564, 10, -4 }, { 8549, 10, -4 }, { 15345, 10, -4 }, { 23315, 10, -4 }, { 1279, 10, -3 }, { 16776, 10, -4 }, { 1933, 10, -3 }, { 30111, 10, -4 }, { 34096, 10, -4 }, { 3336, 10, -3 }, { -1609, 10, -3 }, { -1609, 10, -3 }, { 5301, 10, -4 }, { 247, 10, -2 }, { 1933, 10, -3 } }, style { annotation { wavy }, aid1 { 7 }, aid2 { 6 } } } } } }, 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 { 422, 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 3 }, { 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 2 }, { 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 '00000371E07330004000000000000000000000000000000000002C40 00000000000000000000001E04100000000F00818000010002C000008C00215210000000002000 0908080100000880001A08C1000400000881020800031888C08F80000000000000000000000000 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 "5-allyl-5-cyclohex-2-en-1-yl-2-thioxo-hexahydropyrimidine- 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 "5-(1-cyclohex-2-enyl)-5-prop-2-enyl-2-sulfanylidene-1,3-di azinane-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 "5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-dia zinane-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 "5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-dia zinane-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 "5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-dia zinane-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 "5-allyl-5-cyclohex-2-en-1-yl-2-thioxo-hexahydropyrimidine- 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/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(1 8)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PXLVRFQEBVNJOH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 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 "264.09324893" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H16N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCC1(C(=O)NC(=S)NC1=O)C2CCCC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCC1(C(=O)NC(=S)NC1=O)C2CCCC=C2" }, { 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 { 903, 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 "264.09324893" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }