PC-Compounds ::= { { id { id cid 23714647 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, li, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 13, 13, 14, 14 }, aid2 { 7, 11, 10, 12, 15, 12, 14, 23, 7, 8, 10, 9, 16, 11, 12, 17, 10, 18, 19, 13, 14, 20, 21, 22 }, order { single, single, double, single, ionic, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 9, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 11, below 17, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 1, lbottom 8, right 13, rtop 14, rbottom 20, parity same, type planar } }, 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 }, conformers { { x { { 4665, 10, -3 }, { 2, 10, 0 }, { 59521, 10, -4 }, { 43049, 10, -4 }, { 77528, 10, -4 }, { 37139, 10, -4 }, { 37139, 10, -4 }, { 4665, 10, -3 }, { 27056, 10, -4 }, { 27056, 10, -4 }, { 52528, 10, -4 }, { 4974, 10, -3 }, { 62528, 10, -4 }, { 67528, 10, -4 }, { 62612, 10, -4 }, { 35827, 10, -4 }, { 42266, 10, -4 }, { 27074, 10, -4 }, { 20856, 10, -4 }, { 65628, 10, -4 }, { 68604, 10, -4 }, { 61702, 10, -4 }, { 80628, 10, -4 } }, y { { 15671, 10, -4 }, { -4547, 10, -4 }, { -12099, 10, -4 }, { -17452, 10, -4 }, { 16241, 10, -4 }, { 258, 10, -3 }, { 1258, 10, -3 }, { -51, 10, -3 }, { 12622, 10, -4 }, { 2539, 10, -4 }, { 758, 10, -3 }, { -1002, 10, -3 }, { 758, 10, -3 }, { 16241, 10, -4 }, { -2161, 10, -3 }, { 20979, 10, -4 }, { -4894, 10, -4 }, { 18822, 10, -4 }, { 1263, 10, -3 }, { 2211, 10, -4 }, { 22346, 10, -4 }, { 18361, 10, -4 }, { 2161, 10, -3 } }, style { annotation { wedge-down, wedge-down }, aid1 { 7, 8 }, aid2 { 16, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 329, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C87238000000000000000000000000005801600000000000 00000580000000000000001E0000080000082CE18006000803000600880021D218008008002020 0000080188000802140C0001200F10000366009810020000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-a zabicyclo[3.2.0]heptane-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-a zabicyclo[3.2.0]heptane-2-carboxylate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethyli dene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-a zabicyclo[3.2.0]heptane-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "lithium;(2R,3Z,5R)-3-(2-oxidanylethylidene)-7-oxidanyliden e-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "lithium;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-keto-4-oxa-1- azabicyclo[3.2.0]heptane-2-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C8H9NO5.Li/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4; /h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JMRXTGCDVQLAFM-JSYANWSFSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "205.05625079" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H8LiNO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "205.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[Li+].C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[Li+].C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=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 "2021.10.14" }, value fval { 899, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "205.05625079" } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }