PC-Compounds ::= { { id { id cid 479 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18 }, aid2 { 18, 40, 9, 31, 10, 34, 13, 16, 13, 14, 28, 16, 17, 35, 9, 10, 11, 12, 13, 19, 20, 21, 22, 23, 24, 25, 26, 27, 15, 29, 30, 16, 32, 33, 18, 36, 37, 38, 39 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 8, bottom 13, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 129292, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 5672, 10, -3 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 43059, 10, -4 }, { 3459, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 5079, 10, -3 }, { 53059, 10, -4 }, { 68671, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 5672, 10, -3 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 2, 10, 0 }, { 103312, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 124617, 10, -4 }, { 116647, 10, -4 }, { 134662, 10, -4 } }, y { { -405, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { 461, 10, -3 }, { -1271, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 405, 10, -3 }, { -138, 10, -2 }, { -138, 10, -2 }, { 771, 10, -3 }, { 998, 10, -3 }, { 151, 10, -3 }, { -1581, 10, -3 }, { -1808, 10, -3 }, { -961, 10, -3 }, { 715, 10, -3 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 1405, 10, -3 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -715, 10, -3 }, { 715, 10, -3 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -95, 10, -3 } }, style { annotation { wavy }, aid1 { 9 }, aid2 { 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 284, 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 5 }, { 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 5 }, { 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 8 }, { 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 '00000371E07338004000000000000000000000000000000000000000 00000000000000000000001E04100800000E14E5C006820002C002040800011010020000000000 0000008148000002101800C0000440000516009000002200000900000000000000000000000000 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 "2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamin o)propyl]butanamide" }, { 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 "2,4-dihydroxy-N-[3-(2-mercaptoethylamino)-3-oxopropyl]-3,3 -dimethylbutanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylet hylamino)propyl]butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamin o)propyl]butanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(2-sul fanylethylamino)propyl]butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dihydroxy-N-[3-keto-3-(2-mercaptoethylamino)propyl]-3, 3-dimethyl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)1 2-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZNXZGRMVNNHPCA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.13002836" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H22N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O" }, { 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 { 997, 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 "278.13002836" } }, 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 } } }