PC-Compounds ::= { { id { id cid 443753 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { ca, o, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 8, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 50, 17, 51, 18, 54, 19, 55, 24, 25, 30, 30, 31, 31, 24, 26, 52, 25, 27, 53, 16, 18, 20, 21, 17, 19, 22, 23, 24, 32, 25, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 28, 56, 57, 29, 58, 59, 30, 60, 61, 31, 62, 63 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 2, top 24, bottom 14, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 25, bottom 15, below 33, parity counterclockwise, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 111972, 10, -4 }, { 5135, 10, -3 }, { 172594, 10, -4 }, { 25369, 10, -4 }, { 198574, 10, -4 }, { 6001, 10, -3 }, { 163933, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 68671, 10, -4 }, { 155273, 10, -4 }, { 4269, 10, -3 }, { 181254, 10, -4 }, { 5135, 10, -3 }, { 172594, 10, -4 }, { 3403, 10, -3 }, { 189914, 10, -4 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 186254, 10, -4 }, { 176254, 10, -4 }, { 6001, 10, -3 }, { 163933, 10, -4 }, { 77331, 10, -4 }, { 146613, 10, -4 }, { 85991, 10, -4 }, { 137953, 10, -4 }, { 94651, 10, -4 }, { 129292, 10, -4 }, { 5672, 10, -3 }, { 167224, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 185929, 10, -4 }, { 193899, 10, -4 }, { 43059, 10, -4 }, { 3459, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 5079, 10, -3 }, { 53059, 10, -4 }, { 191623, 10, -4 }, { 189354, 10, -4 }, { 180885, 10, -4 }, { 170885, 10, -4 }, { 173154, 10, -4 }, { 181623, 10, -4 }, { 5672, 10, -3 }, { 177963, 10, -4 }, { 68671, 10, -4 }, { 155273, 10, -4 }, { 2, 10, 0 }, { 203944, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 142628, 10, -4 }, { 150598, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 141938, 10, -4 }, { 133967, 10, -4 } }, y { { -405, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { 461, 10, -3 }, { -1271, 10, -3 }, { 461, 10, -3 }, { -1271, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -138, 10, -2 }, { -138, 10, -2 }, { -138, 10, -2 }, { -138, 10, -2 }, { 771, 10, -3 }, { 998, 10, -3 }, { 151, 10, -3 }, { -1581, 10, -3 }, { -1808, 10, -3 }, { -961, 10, -3 }, { 151, 10, -3 }, { 998, 10, -3 }, { 771, 10, -3 }, { -961, 10, -3 }, { -1808, 10, -3 }, { -1581, 10, -3 }, { 1405, 10, -3 }, { 1405, 10, -3 }, { 715, 10, -3 }, { 715, 10, -3 }, { -715, 10, -3 }, { -715, 10, -3 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 } }, style { annotation { wedge-up, wedge-down }, aid1 { 16, 17 }, aid2 { 2, 3 } } } } } }, 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 { 233, 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 10 }, { 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 6 }, { 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 10 }, { 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 '00000371F07B3C000000080000000000000000000000000000000000 00000000000000000000001E00100800000E14E18006020802C002000800019018020000000000 000000814800000210180080000440000716009000002200000900000000000000000000000000 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 "calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino ]propanoate" }, { 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 "calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]ami no]propanoate" }, { 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 "calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl ]amino]propanoate" }, { 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 "calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino] propanoate" }, { 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 "calcium;3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]am ino]propanoate" }, { 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 "calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino ]propionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12) 13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FAPWYRCQGJNNSJ-UBKPKTQASA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.1682861" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H32CaN2O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O- ])O.[Ca+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCC C(=O)[O-])O.[Ca+2]" }, { 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 { 219, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.1682861" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }