PC-Compounds ::= { { id { id cid 11630874 }, 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 }, element { s, f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18 }, aid2 { 16, 21, 20, 8, 10, 14, 29, 19, 21, 19, 21, 28, 9, 11, 14, 15, 12, 13, 12, 22, 23, 16, 24, 17, 18, 25, 19, 20, 26, 20, 27 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 24, right 16, rtop 1, rbottom 19, parity same, 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 }, conformers { { x { { 45661, 10, -4 }, { 4269, 10, -3 }, { 346, 10, -2 }, { 25369, 10, -4 }, { 20934, 10, -4 }, { 55366, 10, -4 }, { 37571, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3769, 10, -3 }, { 5078, 10, -3 }, { 4769, 10, -3 }, { 31812, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 35879, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 30879, 10, -4 }, { 4269, 10, -3 }, { 46706, 10, -4 }, { 56677, 10, -4 }, { 51334, 10, -4 }, { 25646, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 36282, 10, -4 }, { 2, 10, 0 } }, y { { 27308, 10, -4 }, { -47385, 10, -4 }, { -1507, 10, -4 }, { -17385, 10, -4 }, { 34934, 10, -4 }, { 42253, 10, -4 }, { 41321, 10, -4 }, { -7385, 10, -4 }, { -17385, 10, -4 }, { 8003, 10, -4 }, { -1507, 10, -4 }, { 8003, 10, -4 }, { 16094, 10, -4 }, { -22385, 10, -4 }, { -22385, 10, -4 }, { 25229, 10, -4 }, { -32385, 10, -4 }, { -32385, 10, -4 }, { 33889, 10, -4 }, { -37385, 10, -4 }, { 37253, 10, -4 }, { -3423, 10, -4 }, { 13019, 10, -4 }, { 15445, 10, -4 }, { -19285, 10, -4 }, { -35485, 10, -4 }, { -35485, 10, -4 }, { 47385, 10, -4 }, { -20485, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 9, 9, 10, 11, 14, 15, 17, 18 }, aid2 { 8, 10, 11, 14, 15, 12, 12, 17, 18, 20, 20 } } } } } }, 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 { 484, 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 6 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371C07239004000000000000000000000000001624000003000 0000000000000001C000001F04100800000C0481D808300682C006488802A15210008208006420 100888010608C80C273686351A827960A5E43108B98788C8F08E00000000000800000000000000 100000000000000000'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 "(5Z)-5-[[5-(4-fluoro-2-hydroxy-phenyl)-2-furyl]methylene]t hiazolidine-2,4-dione" }, { 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 "(5Z)-5-[[5-(4-fluoro-2-hydroxyphenyl)-2-furanyl]methyliden e]thiazolidine-2,4-dione" }, { 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 "(5Z)-5-[[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]met hylidene]-1,3-thiazolidine-2,4-dione" }, { 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 "(5Z)-5-[[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]methyliden e]-1,3-thiazolidine-2,4-dione" }, { 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 "(5Z)-5-[[5-(4-fluoranyl-2-oxidanyl-phenyl)furan-2-yl]methy lidene]-1,3-thiazolidine-2,4-dione" }, { 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 "(5Z)-5-[[5-(4-fluoro-2-hydroxy-phenyl)-2-furyl]methylene]t hiazolidine-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H8FNO4S/c15-7-1-3-9(10(17)5-7)11-4-2-8(20-11)6 -12-13(18)16-14(19)21-12/h1-6,17H,(H,16,18,19)/b12-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OYYVWNDMOQPMGE-SDQBBNPISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 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 "305.01580707" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H8FNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.28" }, { 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(=C(C=C1F)O)C2=CC=C(O2)C=C3C(=O)NC(=O)S3" }, { 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=C1F)O)C2=CC=C(O2)/C=C\3/C(=O)NC(=O)S3" }, { 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 { 105, 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 "305.01580707" } }, count { heavy-atom 21, 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 } } }