PC-Compounds ::= { { id { id cid 3000714 }, 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, na, o, o, n, n, 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, h }, charge { { aid 2, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 12, 13, 12, 17, 31, 13, 17, 8, 10, 12, 13, 9, 11, 18, 14, 19, 20, 15, 21, 22, 23, 24, 25, 16, 26, 27, 28, 29, 30, 32, 33, 34 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 11, below 18, 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 { { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 5232, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 4232, 10, -3 }, { 2232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 4542, 10, -3 }, { 32571, 10, -4 }, { 32571, 10, -4 }, { 38147, 10, -4 }, { 31244, 10, -4 }, { 5232, 10, -3 }, { 5852, 10, -3 }, { 5232, 10, -3 }, { 4707, 10, -3 }, { 4707, 10, -3 }, { 2232, 10, -3 }, { 1612, 10, -3 }, { 2232, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 3422, 10, -3 }, { 31951, 10, -4 } }, y { { -3232, 10, -3 }, { -7321, 10, -4 }, { -2321, 10, -4 }, { -2321, 10, -4 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { -2321, 10, -4 }, { 634, 10, -3 }, { 15, 10, -1 }, { 634, 10, -3 }, { 634, 10, -3 }, { -7321, 10, -4 }, { -7321, 10, -4 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 3232, 10, -3 }, { -2232, 10, -3 }, { 11709, 10, -4 }, { 18985, 10, -4 }, { 11015, 10, -4 }, { 846, 10, -3 }, { 12446, 10, -4 }, { 14, 10, -3 }, { 634, 10, -3 }, { 1254, 10, -3 }, { 19675, 10, -4 }, { 27646, 10, -4 }, { 1254, 10, -3 }, { 634, 10, -3 }, { 14, 10, -3 }, { -2042, 10, -3 }, { 3542, 10, -3 }, { 3769, 10, -3 }, { 2922, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 7, 8 }, aid2 { 10, 11 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2008.01.11" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 341, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07330204000000000000000000000000000000000002000 00000000000000000000001E04100000000F00818000030002C000002C00013014000000000000 0900000120000080001600800004000006210200000198C8000F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;5-ethyl-5-(1-methylbutyl)-6-oxo-2-thioxo-pyrimidin- 4-olate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;5-ethyl-6-oxo-5-pentan-2-yl-2-sulfanylidene-4-pyrim idinolate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;5-ethyl-6-oxo-5-pentan-2-yl-2-sulfanylidenepyrimidi n-4-olate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;5-ethyl-6-oxo-5-pentan-2-yl-2-sulfanylidenepyrimidi n-4-olate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;5-ethyl-6-oxidanylidene-5-pentan-2-yl-2-sulfanylide ne-pyrimidin-4-olate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;5-ethyl-6-keto-5-(1-methylbutyl)-2-thioxo-pyrimidin -4-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13 -9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AWLILQARPMWUHA-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.09084324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H17N2NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 966, 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 "264.09084324" } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }