PC-Compounds ::= { { id { id cid 16667716 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, li, h, h, h, h, h, h, h, h, h }, radical { { aid 15, type doublet } } }, 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, 23, 12, 14, 24, 7, 9, 10, 8, 16, 10, 18, 19, 11, 12, 17, 13, 14, 20, 21, 22 }, order { single, single, double, single, single, 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 8, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 11, below 17, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 1, lbottom 9, 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, 24 }, conformers { { x { { 2665, 10, -3 }, { 0, 10, 0 }, { 39522, 10, -4 }, { 23049, 10, -4 }, { 57528, 10, -4 }, { 17139, 10, -4 }, { 17139, 10, -4 }, { 7057, 10, -4 }, { 2665, 10, -3 }, { 7057, 10, -4 }, { 32528, 10, -4 }, { 2974, 10, -3 }, { 42528, 10, -4 }, { 47528, 10, -4 }, { 2781, 10, -3 }, { 15827, 10, -4 }, { 22266, 10, -4 }, { 7074, 10, -4 }, { 857, 10, -4 }, { 45628, 10, -4 }, { 48604, 10, -4 }, { 41702, 10, -4 }, { 41437, 10, -4 }, { 60628, 10, -4 } }, y { { 33667, 10, -4 }, { 13449, 10, -4 }, { 5897, 10, -4 }, { 544, 10, -4 }, { 34237, 10, -4 }, { 20576, 10, -4 }, { 30576, 10, -4 }, { 30618, 10, -4 }, { 17486, 10, -4 }, { 20535, 10, -4 }, { 25576, 10, -4 }, { 7976, 10, -4 }, { 25576, 10, -4 }, { 34237, 10, -4 }, { 60376, 10, -4 }, { 38974, 10, -4 }, { 13102, 10, -4 }, { 36818, 10, -4 }, { 30626, 10, -4 }, { 20207, 10, -4 }, { 40342, 10, -4 }, { 36357, 10, -4 }, { 0, 10, 0 }, { 39606, 10, -4 } }, style { annotation { wedge-down, wedge-down }, aid1 { 7, 9 }, aid2 { 16, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 324, 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 '00000371C87238000000000000000000000000005801600000000000 00000580000000000000001E0000080000082CE18006000803000600880021D218008008002020 0000080188000802140C0001200F50000366009810020000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, 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);/b4-1-;/t6-,7-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NFFXIXWEWBDWBZ-JSYANWSFSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "206.06407582" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C8H9LiNO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "206.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value fval { 871, 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 "206.06407582" } }, 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 } } }