PC-Compounds ::= { { id { id cid 660939 }, 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 }, element { s, f, f, f, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 18, 18, 18, 20, 20, 20 }, aid2 { 11, 12, 17, 17, 17, 10, 12, 15, 16, 19, 20, 16, 19, 11, 14, 16, 13, 17, 19, 15, 21, 18, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 5, right 13, rtop 19, rbottom 17, 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 }, conformers { { x { { 55443, 10, -4 }, { 81279, 10, -4 }, { 84939, 10, -4 }, { 67619, 10, -4 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 86279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 7091, 10, -3 }, { 79379, 10, -4 }, { 81648, 10, -4 } }, y { { -3717, 10, -4 }, { 21651, 10, -4 }, { 799, 10, -3 }, { 1799, 10, -3 }, { 12377, 10, -4 }, { -67, 10, -3 }, { -1299, 10, -3 }, { -1567, 10, -3 }, { -433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1433, 10, -3 }, { 933, 10, -3 }, { -567, 10, -3 }, { 1299, 10, -3 }, { 1433, 10, -3 }, { -433, 10, -3 }, { -21651, 10, -4 }, { 2053, 10, -3 }, { 197, 10, -2 }, { 1743, 10, -3 }, { 8961, 10, -4 }, { -24751, 10, -4 }, { -2702, 10, -3 }, { -18551, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 11, 14 }, aid2 { 15, 16, 11, 14, 16, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 585, 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 9 }, { 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 0 }, { 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 '00000371807039804000000000000000000000000001000000002000 00000000000040000000001B04000000000C0480C012020800000408880220D208000008000020 1000080100004008040000210002100000000000A1000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl (2E)-3,3,3-trifluoro-2-(6-methyl-4-oxo-[1,3]oxathiolo[4,5-c]pyran-2-ylidene)p ropanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2E)-3,3,3-trifluoro-2-(6-methyl-4-oxo-[1,3]oxathiolo[4,5- c]pyran-2-ylidene)propanoic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl (2E)-3,3,3-trifluoro-2-(6-methyl-4-oxo-[1,3]oxathiolo[4,5-c]pyran-2-yl idene)propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl (2E)-3,3,3-trifluoro-2-(6-methyl-4-oxo-[1,3]oxathiolo[4,5-c]pyran-2-ylidene)p ropanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl (2E)-3,3,3-tris(fluoranyl)-2-(6-methyl-4-oxidanylidene-[1,3]oxathiolo[4,5-c]p yran-2-ylidene)propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxathiolo[4,5 -c]pyran-2-ylidene)propionic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15 )17-2)11(12,13)14/h3H,1-2H3/b10-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SLLBSUNKCIFVCJ-UXBLZVDNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.99662898" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H7F3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C(=O)O1)SC(=C(C(=O)OC)C(F)(F)F)O2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C(=O)O1)S/C(=C(\C(=O)OC)/C(F)(F)F)/O2" }, { 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 "307.99662898" } }, count { heavy-atom 20, 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 } } }