PC-Compounds ::= { { id { id cid 67694121 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, f, f, f, o, o, o, o, o, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 21, 31, 32, 32, 32, 15, 20, 19, 25, 18, 21, 31, 14, 15, 18, 12, 31, 42, 13, 21, 33, 16, 34, 35, 19, 36, 37, 38, 39, 23, 24, 18, 20, 22, 40, 41, 27, 26, 43, 28, 44, 29, 45, 28, 29, 30, 32, 30, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 13, bottom 21, below 33, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 152741, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 6358, 10, -3 }, { 98602, 10, -4 }, { 63465, 10, -4 }, { 135511, 10, -4 }, { 167724, 10, -4 }, { 72641, 10, -4 }, { 151112, 10, -4 }, { 141961, 10, -4 }, { 13332, 10, -3 }, { 81282, 10, -4 }, { 72641, 10, -4 }, { 124641, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 89962, 10, -4 }, { 54641, 10, -4 }, { 142968, 10, -4 }, { 45981, 10, -4 }, { 116, 10, -1 }, { 124602, 10, -4 }, { 107282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 10732, 10, -3 }, { 115923, 10, -4 }, { 3732, 10, -3 }, { 157775, 10, -4 }, { 2866, 10, -3 }, { 14231, 10, -3 }, { 137324, 10, -4 }, { 129353, 10, -4 }, { 77278, 10, -4 }, { 85249, 10, -4 }, { 7875, 10, -3 }, { 74732, 10, -4 }, { 93965, 10, -4 }, { 85994, 10, -4 }, { 152425, 10, -4 }, { 45981, 10, -4 }, { 116024, 10, -4 }, { 12996, 10, -3 }, { 45981, 10, -4 }, { 101963, 10, -4 }, { 115899, 10, -4 }, { 31951, 10, -4 } }, y { { -4676, 10, -4 }, { -12135, 10, -4 }, { 1525, 10, -4 }, { -15796, 10, -4 }, { 13211, 10, -4 }, { -7443, 10, -4 }, { -17481, 10, -4 }, { -9222, 10, -4 }, { 4971, 10, -4 }, { -2343, 10, -4 }, { 11422, 10, -4 }, { 739, 10, -3 }, { 12423, 10, -4 }, { -7377, 10, -4 }, { 8073, 10, -4 }, { 7456, 10, -4 }, { -2135, 10, -4 }, { -7482, 10, -4 }, { -241, 10, -3 }, { 7865, 10, -4 }, { -256, 10, -3 }, { -7135, 10, -4 }, { 1249, 10, -3 }, { -2544, 10, -4 }, { -2477, 10, -4 }, { -2135, 10, -4 }, { 12865, 10, -4 }, { 7523, 10, -4 }, { -751, 10, -3 }, { 7865, 10, -4 }, { 3964, 10, -4 }, { -7135, 10, -4 }, { 1358, 10, -3 }, { 17157, 10, -4 }, { 17188, 10, -4 }, { -12111, 10, -4 }, { -12142, 10, -4 }, { 7012, 10, -4 }, { 1391, 10, -3 }, { 2324, 10, -4 }, { 2355, 10, -4 }, { 17481, 10, -4 }, { -13335, 10, -4 }, { 1869, 10, -3 }, { -5664, 10, -4 }, { 19065, 10, -4 }, { 10644, 10, -4 }, { -1371, 10, -3 }, { 10965, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 16, 16, 17, 17, 20, 22, 23, 24, 25, 25, 26, 27 }, aid2 { 13, 23, 24, 20, 22, 27, 26, 28, 29, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 729, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B39804000000000000000000000000001600000003C60 80000000000000B14000001F04100000000C2CE1D816300683C004088802215210008208006420 100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8E08E20000200000800004000040000 100000000000000000'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 "4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl ]ethoxy]phenyl]methyl]thiazolidine-2,5-dione" }, { 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 "4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl ]ethoxy]phenyl]methyl]thiazolidine-2,5-dione" }, { 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 "4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxaz in-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione" }, { 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 "4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl ]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione" }, { 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 "4-[[4-[2-[4-oxidanylidene-6-(trifluoromethyl)-2H-1,3-benzo xazin-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione" }, { 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 "4-[4-[2-[4-keto-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl ]ethoxy]benzyl]thiazolidine-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H17F3N2O5S/c22-21(23,24)13-3-6-17-15(10-13)18( 27)26(11-31-17)7-8-30-14-4-1-12(2-5-14)9-16-19(28)32-20(29)25-16/h1-6,10,16H,7 -9,11H2,(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RYQXEGQWPUDASS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "466.08102731" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17F3N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1N(C(=O)C2=C(O1)C=CC(=C2)C(F)(F)F)CCOC3=CC=C(C=C3)CC4C(=O )SC(=O)N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1N(C(=O)C2=C(O1)C=CC(=C2)C(F)(F)F)CCOC3=CC=C(C=C3)CC4C(=O )SC(=O)N4" }, { 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 { 11, 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 "466.08102731" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }