PC-Compounds ::= { { id { id cid 129677 }, 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 { f, f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 11, 11, 12, 26, 12, 15, 27, 17, 28, 8, 21, 22, 9, 11, 12, 10, 18, 19, 13, 14, 20, 15, 23, 16, 24, 17, 17, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 9, below 12, 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 }, conformers { { x { { 5135, 10, -3 }, { 3635, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5635, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4635, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 4325, 10, -3 }, { 5325, 10, -3 }, { 6255, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 7404, 10, -3 }, { 2, 10, 0 }, { 48059, 10, -4 } }, y { { 3271, 10, -3 }, { 2405, 10, -3 }, { 1539, 10, -3 }, { 3039, 10, -3 }, { -1961, 10, -3 }, { -2961, 10, -3 }, { 6729, 10, -4 }, { 1539, 10, -3 }, { 1039, 10, -3 }, { 39, 10, -3 }, { 2405, 10, -3 }, { 2039, 10, -3 }, { -461, 10, -3 }, { -461, 10, -3 }, { -1461, 10, -3 }, { -1461, 10, -3 }, { -1961, 10, -3 }, { 16216, 10, -4 }, { 9313, 10, -4 }, { 18681, 10, -4 }, { 136, 10, -3 }, { 6729, 10, -4 }, { -151, 10, -3 }, { -151, 10, -3 }, { -1771, 10, -3 }, { 1849, 10, -3 }, { -1651, 10, -3 }, { -3271, 10, -3 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 13, 14, 15, 16 }, aid2 { 7, 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 29, 10, 1 } }, { 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 7 }, { 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 4 }, { 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 '00000371C07239800000000000000000000000000000000000003000 00000000000000010000001F00100800000C8C819810300E80400200880220D208000200002020 000888018688880B263282911380700124D01109980798D8F18E20000100000040004000020000 008000000000000000'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 "(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoro- propanoic 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 "(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluorop ropanoic 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 "(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-di fluoropropanoic 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 "(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluorop ropanoic 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 "(2S)-2-azanyl-2-[[3,4-bis(oxidanyl)phenyl]methyl]-3,3-bis( fluoranyl)propanoic 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 "(2S)-2-amino-3,3-difluoro-2-protocatechuyl-propionic 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/C10H11F2NO4/c11-8(12)10(13,9(16)17)4-5-1-2-6(14)7 (15)3-5/h1-3,8,14-15H,4,13H2,(H,16,17)/t10-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XZVHHLNLLVICFA-SNVBAGLBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -14, 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 "247.06561416" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H11F2NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "247.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1CC(C(F)F)(C(=O)O)N)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 "C1=CC(=C(C=C1C[C@@](C(F)F)(C(=O)O)N)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 { 104, 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 "247.06561416" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }