PC-Compounds ::= { { id { id cid 3032320 }, 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 }, 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 }, 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, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17 }, aid2 { 16, 11, 12, 11, 16, 30, 12, 16, 8, 10, 11, 12, 9, 18, 19, 13, 14, 20, 15, 21, 22, 23, 24, 25, 26, 27, 28, 17, 29, 31, 32 }, 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, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 12, 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 }, conformers { { x { { 4, 10, 0 }, { 65981, 10, -4 }, { 2268, 10, -3 }, { 5732, 10, -3 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 4, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 45, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 4975, 10, -3 }, { 4975, 10, -3 }, { 462, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { 3, 10, 0 }, { 238, 10, -2 }, { 3, 10, 0 }, { 219, 10, -2 }, { 2597, 10, -3 }, { 231, 10, -2 }, { 138, 10, -2 } }, y { { -2799, 10, -3 }, { -299, 10, -3 }, { 201, 10, -3 }, { 201, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { 201, 10, -3 }, { 1067, 10, -3 }, { 1933, 10, -3 }, { 1067, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { 2799, 10, -3 }, { 1933, 10, -3 }, { 1067, 10, -3 }, { -1799, 10, -3 }, { 1933, 10, -3 }, { 6685, 10, -4 }, { 14655, 10, -4 }, { 1933, 10, -3 }, { 1279, 10, -3 }, { 16776, 10, -4 }, { 2489, 10, -3 }, { 3336, 10, -3 }, { 3109, 10, -3 }, { 2553, 10, -3 }, { 1933, 10, -3 }, { 1313, 10, -3 }, { 5301, 10, -4 }, { -1609, 10, -3 }, { 247, 10, -2 }, { 1933, 10, -3 } }, style { annotation { wavy }, aid1 { 7 }, aid2 { 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2007.06.29" }, 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 { 363, 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 '00000371C07330204000000000000000000000000000000000002000 00000000000000000000001E04100000000F00818000030002C00000AC00217214000000002000 0908000120000880001600810004000006A1020000019800000F00000000000000000000000000 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-allyl-5-isobutyl-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-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylid ene-4-pyrimidinolate" }, { 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-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylid enepyrimidin-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-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylid enepyrimidin-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-(2-methylpropyl)-6-oxidanylidene-5-prop-2-enyl-2- sulfanylidene-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-allyl-5-isobutyl-6-keto-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/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13 -9(11)15;/h4,7H,1,5-6H2,2-3H3,(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 "APSWQQYXFMUODF-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 "262.07519318" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H15N2NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "262.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC1(C(=O)NC(=S)N=C1[O-])CC=C.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC1(C(=O)NC(=S)N=C1[O-])CC=C.[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 "262.07519318" } }, count { heavy-atom 17, 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 2, tautomers -1 } } }