PC-Compounds ::= { { id { id cid 60172959 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 20, 21, 14, 15, 12, 28, 13, 29, 16, 31, 19, 9, 15, 17, 18, 17, 18, 19, 32, 33, 13, 14, 22, 15, 23, 16, 24, 25, 26, 27, 30, 19, 34, 35, 36, 37, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, 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 12, above 3, top 13, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 8, bottom 13, below 25, parity clockwise, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 80705, 10, -4 }, { 30298, 10, -4 }, { 1133, 10, -3 }, { 4608, 10, -4 }, { 43031, 10, -4 }, { 43031, 10, -4 }, { 89365, 10, -4 }, { 22208, 10, -4 }, { 30298, 10, -4 }, { 17208, 10, -4 }, { 29019, 10, -4 }, { 17208, 10, -4 }, { 14118, 10, -4 }, { 27208, 10, -4 }, { 22208, 10, -4 }, { 33086, 10, -4 }, { 14118, 10, -4 }, { 27208, 10, -4 }, { 33086, 10, -4 }, { 72045, 10, -4 }, { 80705, 10, -4 }, { 11085, 10, -4 }, { 13148, 10, -4 }, { 33332, 10, -4 }, { 27732, 10, -4 }, { 27514, 10, -4 }, { 34795, 10, -4 }, { 13852, 10, -4 }, { 0, 10, 0 }, { 8222, 10, -4 }, { 46676, 10, -4 }, { 32663, 10, -4 }, { 22853, 10, -4 }, { 75145, 10, -4 }, { 66676, 10, -4 }, { 68945, 10, -4 }, { 74505, 10, -4 }, { 80705, 10, -4 }, { 86905, 10, -4 } }, y { { 4145, 10, -3 }, { 23561, 10, -4 }, { 596, 10, -3 }, { 26651, 10, -4 }, { 7005, 10, -4 }, { 61872, 10, -4 }, { 4645, 10, -3 }, { 39438, 10, -4 }, { 45316, 10, -4 }, { 54827, 10, -4 }, { 72052, 10, -4 }, { 1405, 10, -3 }, { 23561, 10, -4 }, { 1405, 10, -3 }, { 29438, 10, -4 }, { 596, 10, -3 }, { 45316, 10, -4 }, { 54827, 10, -4 }, { 62917, 10, -4 }, { 4645, 10, -3 }, { 3145, 10, -3 }, { 1502, 10, -3 }, { 29684, 10, -4 }, { 1502, 10, -3 }, { 32253, 10, -4 }, { 3242, 10, -4 }, { 0, 10, 0 }, { 296, 10, -4 }, { 22502, 10, -4 }, { 434, 10, -2 }, { 1989, 10, -4 }, { 77068, 10, -4 }, { 727, 10, -2 }, { 51819, 10, -4 }, { 4955, 10, -3 }, { 4108, 10, -3 }, { 3145, 10, -3 }, { 2525, 10, -3 }, { 3145, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 8, 8, 9, 10, 10, 12, 13, 14, 15 }, aid2 { 9, 17, 18, 17, 18, 3, 4, 16, 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 333, 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 9 }, { 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 4 }, { 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 3 }, { 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 '00000371E073B8004000000000000000000000000001624000000000 00000000000000018000001E04180800000814E1830687100648160A2A000331344010800B1280 A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000 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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro furan-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane" }, { 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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany l]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy -5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmeth ane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y l]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan -2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran- 2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H12N4O5.C2H6OS/c9-6(16)7-10-2-12(11-7)8-5(15)4( 14)3(1-13)17-8;1-4(2)3/h2-5,8,13-15H,1H2,(H2,9,16);1-2H3/t3-,4-,5-,8-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PYZPARCHHWCUFX-UHSSARMYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.09470548" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H18N4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CS(=O)C.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CS(=O)C.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O )N" }, { 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 { 18, 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 "322.09470548" } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }