PC-Compounds ::= { { id { id cid 107647 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 10, 9, 18, 12, 19, 12, 13, 20, 14, 21, 13, 14, 10, 11, 12, 13, 15, 14, 16, 17 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 15, 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 }, conformers { { x { { 5135, 10, -3 }, { 4769, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 26556, 10, -4 }, { 6001, 10, -3 }, { 43614, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3769, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 35953, 10, -4 }, { 5672, 10, -3 }, { 31657, 10, -4 }, { 43516, 10, -4 }, { 4459, 10, -3 }, { 2, 10, 0 }, { 7404, 10, -3 }, { 2548, 10, -3 } }, y { { 8483, 10, -4 }, { -15177, 10, -4 }, { -6517, 10, -4 }, { -21517, 10, -4 }, { -1517, 10, -4 }, { 15411, 10, -4 }, { -16517, 10, -4 }, { 18419, 10, -4 }, { -6517, 10, -4 }, { -1517, 10, -4 }, { 2143, 10, -4 }, { -11517, 10, -4 }, { -6517, 10, -4 }, { 11991, 10, -4 }, { 1583, 10, -4 }, { 3573, 10, -4 }, { 4264, 10, -4 }, { -20547, 10, -4 }, { -9617, 10, -4 }, { -4617, 10, -4 }, { 21517, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 9, 10 }, aid2 { 2, 1 } } } } } }, 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 { 275, 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 8 }, { 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 4 }, { 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 5 }, { 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 '00000371806039000000000000000000000000000000000000000000 00000000000000000000001B00000800000C448080000008000002000800009008020000000000 00000001400000010016000000004000052000010000CB26000A00000000000000000000000000 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 "1-fluoro-2-hydroxy-propane-1,2,3-tricarboxylic acid" }, { 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 "1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid" }, { 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 "1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid" }, { 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 "1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid" }, { 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 "1-fluoranyl-2-oxidanyl-propane-1,2,3-tricarboxylic acid" }, { 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 "1-fluoro-2-hydroxy-propane-1,2,3-tricarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H, 1H2,(H,8,9)(H,10,11)(H,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DGXLYHAWEBCTRU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "210.01758072" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C6H7FO7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "210.11" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C(=O)O)C(C(C(=O)O)F)(C(=O)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 "C(C(=O)O)C(C(C(=O)O)F)(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 "2021.10.14" }, value fval { 132, 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 "210.01758072" } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }