PC-Compounds ::= { { id { id cid 70504679 }, 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 }, element { f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 20, 20, 20, 8, 10, 11, 21, 24, 37, 24, 12, 13, 14, 15, 20, 16, 17, 16, 18, 14, 25, 15, 26, 28, 29, 27, 19, 30, 19, 31, 32, 22, 33, 34, 23, 35, 24, 36 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 22, ltop 21, lbottom 35, right 23, rtop 36, rbottom 24, parity opposite, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 113312, 10, -4 }, { 103312, 10, -4 }, { 93312, 10, -4 }, { 103312, 10, -4 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 117341, 10, -4 }, { 89282, 10, -4 }, { 85991, 10, -4 }, { 117341, 10, -4 }, { 89282, 10, -4 }, { 100021, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { 25, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -31, 10, -2 }, { -31, 10, -2 }, { -88, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { -331, 10, -2 }, { -331, 10, -2 }, { -412, 10, -2 }, { -2475, 10, -3 }, { -2475, 10, -3 }, { -88, 10, -2 }, { -262, 10, -2 }, { -169, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 17, 18 }, aid2 { 12, 13, 14, 15, 16, 17, 16, 18, 14, 15, 19, 19 } } } } } }, 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 { 428, 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 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 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 6 }, { 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 '00000371C07839800000000000000000000000000000000000003060 00000000000000014000001B00000800000C04A09812300E80000600880220D208000208002020 000888000608C80C272284311A823820A5C01508B98780E00C0E20000008000000004000001000 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 "(E)-4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic 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 "(E)-4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]-2-butenoic 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 "(E)-4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]but-2- enoic 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 "(E)-4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic 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 "(E)-4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic 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 "(E)-4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic 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/C17H13F3O4/c18-17(19,20)12-6-8-13(9-7-12)24-15-4- 1-3-14(11-15)23-10-2-5-16(21)22/h1-9,11H,10H2,(H,21,22)/b5-2+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JZVNPHIVIHTCDS-GORDUTHDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 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 "338.07659338" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13F3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "338.28" }, { 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(=CC(=C1)OC2=CC=C(C=C2)C(F)(F)F)OCC=CC(=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(=CC(=C1)OC2=CC=C(C=C2)C(F)(F)F)OC/C=C/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 { 558, 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 "338.07659338" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }