PC-Compounds ::= { { id { id cid 70359392 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 7, 9, 11, 12, 27, 14, 28, 14, 7, 10, 11, 8, 16, 11, 12, 17, 10, 13, 14, 18, 19, 15, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, 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 } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 10, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 15, below 20, 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 }, conformers { { x { { 6069, 10, -3 }, { 3404, 10, -3 }, { 24375, 10, -4 }, { 73612, 10, -4 }, { 83793, 10, -4 }, { 51179, 10, -4 }, { 51179, 10, -4 }, { 41096, 10, -4 }, { 66567, 10, -4 }, { 6069, 10, -3 }, { 41096, 10, -4 }, { 3404, 10, -3 }, { 74658, 10, -4 }, { 74658, 10, -4 }, { 36648, 10, -4 }, { 49866, 10, -4 }, { 35366, 10, -4 }, { 58168, 10, -4 }, { 66059, 10, -4 }, { 29665, 10, -4 }, { 78302, 10, -4 }, { 79673, 10, -4 }, { 71013, 10, -4 }, { 42633, 10, -4 }, { 38265, 10, -4 }, { 30662, 10, -4 }, { 2, 10, 0 }, { 78628, 10, -4 } }, y { { 6933, 10, -4 }, { -13284, 10, -4 }, { 8402, 10, -4 }, { -1698, 10, -3 }, { -2967, 10, -4 }, { -6157, 10, -4 }, { 3843, 10, -4 }, { 3885, 10, -4 }, { -1157, 10, -4 }, { -9247, 10, -4 }, { -6198, 10, -4 }, { 1097, 10, -3 }, { 4721, 10, -4 }, { -7035, 10, -4 }, { 20624, 10, -4 }, { 12241, 10, -4 }, { 1518, 10, -4 }, { -14911, 10, -4 }, { -12347, 10, -4 }, { 15363, 10, -4 }, { -295, 10, -4 }, { 8365, 10, -4 }, { 9737, 10, -4 }, { 19007, 10, -4 }, { 2661, 10, -3 }, { 22241, 10, -4 }, { 12795, 10, -4 }, { -20624, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, wavy }, aid1 { 7, 8, 9, 12 }, aid2 { 16, 11, 13, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 334, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371C07238004000000000000000000000005801600000000000 00000580000000000000001E04000800000D14E5C0068208030002080800019018000000004000 1000000108000000101C208000044000022600A000000000000800000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo [3.2.0]heptane-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo [3.2.0]heptane-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-aza bicyclo[3.2.0]heptane-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo [3.2.0]heptane-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5R)-6-(1-hydroxyethyl)-3-methyl-7-oxidanylidene-4-thia-1- azabicyclo[3.2.0]heptane-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5R)-6-(1-hydroxyethyl)-7-keto-3-methyl-4-thia-1-azabicycl o[3.2.0]heptane-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C9H13NO4S/c1-4(11)5-6(12)10-3-9(2,8(13)14)15-7(5) 10/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4?,5?,7-,9?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SYJRLIXJMGANEP-QAOKHFIYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "231.05652907" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C9H13NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "231.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1C2N(C1=O)CC(S2)(C)C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1[C@@H]2N(C1=O)CC(S2)(C)C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "231.05652907" } }, count { heavy-atom 15, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }