PC-Compounds ::= { { id { id cid 69724850 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96 }, element { s, s, s, s, f, f, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 49, 52, 52, 52, 55, 55, 55, 56, 56, 56 }, aid2 { 15, 22, 16, 24, 17, 21, 18, 25, 50, 51, 28, 49, 32, 52, 53, 55, 53, 54, 96, 54, 19, 22, 20, 24, 17, 19, 18, 20, 57, 58, 59, 60, 36, 37, 27, 33, 29, 27, 28, 39, 30, 31, 35, 31, 32, 40, 61, 34, 41, 42, 43, 44, 62, 38, 34, 63, 64, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 45, 79, 46, 80, 47, 81, 48, 82, 50, 83, 50, 84, 51, 85, 51, 86, 53, 87, 88, 54, 89, 90, 56, 91, 92, 93, 94, 95 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96 }, conformers { { x { { 123657, 10, -4 }, { 3944, 10, -3 }, { 106907, 10, -4 }, { 2269, 10, -3 }, { 144079, 10, -4 }, { 59862, 10, -4 }, { 106907, 10, -4 }, { 2269, 10, -3 }, { 124227, 10, -4 }, { 106907, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 110567, 10, -4 }, { 2635, 10, -3 }, { 115567, 10, -4 }, { 3135, 10, -3 }, { 115567, 10, -4 }, { 3135, 10, -3 }, { 107477, 10, -4 }, { 2326, 10, -3 }, { 106907, 10, -4 }, { 120567, 10, -4 }, { 98247, 10, -4 }, { 3635, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 98247, 10, -4 }, { 106907, 10, -4 }, { 126445, 10, -4 }, { 42228, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 115567, 10, -4 }, { 115567, 10, -4 }, { 3135, 10, -3 }, { 97966, 10, -4 }, { 13749, 10, -4 }, { 3135, 10, -3 }, { 89586, 10, -4 }, { 5369, 10, -4 }, { 122378, 10, -4 }, { 13639, 10, -3 }, { 52173, 10, -4 }, { 38161, 10, -4 }, { 128256, 10, -4 }, { 142268, 10, -4 }, { 58051, 10, -4 }, { 44038, 10, -4 }, { 115567, 10, -4 }, { 138201, 10, -4 }, { 53984, 10, -4 }, { 3135, 10, -3 }, { 115567, 10, -4 }, { 3135, 10, -3 }, { 124227, 10, -4 }, { 132888, 10, -4 }, { 121673, 10, -4 }, { 117688, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 92877, 10, -4 }, { 866, 10, -3 }, { 120937, 10, -4 }, { 120937, 10, -4 }, { 3672, 10, -3 }, { 99882, 10, -4 }, { 9207, 10, -3 }, { 96051, 10, -4 }, { 15665, 10, -4 }, { 7853, 10, -4 }, { 11833, 10, -4 }, { 3672, 10, -3 }, { 92686, 10, -4 }, { 84217, 10, -4 }, { 86486, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 116212, 10, -4 }, { 138912, 10, -4 }, { 54695, 10, -4 }, { 31995, 10, -4 }, { 125734, 10, -4 }, { 148434, 10, -4 }, { 64217, 10, -4 }, { 41517, 10, -4 }, { 117688, 10, -4 }, { 121673, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 122107, 10, -4 }, { 118122, 10, -4 }, { 135988, 10, -4 }, { 138257, 10, -4 }, { 129788, 10, -4 }, { 4001, 10, -3 } }, y { { 41871, 10, -4 }, { 48956, 10, -4 }, { 62749, 10, -4 }, { 69834, 10, -4 }, { 0, 10, 0 }, { 7085, 10, -4 }, { 102749, 10, -4 }, { 109834, 10, -4 }, { 122749, 10, -4 }, { 122749, 10, -4 }, { 129834, 10, -4 }, { 129834, 10, -4 }, { 32361, 10, -4 }, { 39445, 10, -4 }, { 47749, 10, -4 }, { 54834, 10, -4 }, { 57749, 10, -4 }, { 64834, 10, -4 }, { 41871, 10, -4 }, { 48956, 10, -4 }, { 72749, 10, -4 }, { 32361, 10, -4 }, { 87749, 10, -4 }, { 39445, 10, -4 }, { 79834, 10, -4 }, { 94834, 10, -4 }, { 77749, 10, -4 }, { 92749, 10, -4 }, { 2427, 10, -3 }, { 31355, 10, -4 }, { 84834, 10, -4 }, { 99834, 10, -4 }, { 77749, 10, -4 }, { 87749, 10, -4 }, { 84834, 10, -4 }, { 44961, 10, -4 }, { 52046, 10, -4 }, { 94834, 10, -4 }, { 92749, 10, -4 }, { 99834, 10, -4 }, { 15135, 10, -4 }, { 25316, 10, -4 }, { 324, 10, -2 }, { 2222, 10, -3 }, { 7045, 10, -4 }, { 17226, 10, -4 }, { 2431, 10, -3 }, { 1413, 10, -3 }, { 107749, 10, -4 }, { 809, 10, -3 }, { 15175, 10, -4 }, { 114834, 10, -4 }, { 117749, 10, -4 }, { 124834, 10, -4 }, { 132749, 10, -4 }, { 137749, 10, -4 }, { 56672, 10, -4 }, { 63575, 10, -4 }, { 63757, 10, -4 }, { 7066, 10, -3 }, { 74649, 10, -4 }, { 81734, 10, -4 }, { 74649, 10, -4 }, { 90849, 10, -4 }, { 81734, 10, -4 }, { 50858, 10, -4 }, { 46877, 10, -4 }, { 39065, 10, -4 }, { 57943, 10, -4 }, { 53962, 10, -4 }, { 4615, 10, -3 }, { 97934, 10, -4 }, { 98118, 10, -4 }, { 95849, 10, -4 }, { 8738, 10, -3 }, { 105203, 10, -4 }, { 102934, 10, -4 }, { 94464, 10, -4 }, { 14487, 10, -4 }, { 3098, 10, -3 }, { 38064, 10, -4 }, { 21572, 10, -4 }, { 1381, 10, -4 }, { 17874, 10, -4 }, { 24958, 10, -4 }, { 8466, 10, -4 }, { 101923, 10, -4 }, { 108826, 10, -4 }, { 109008, 10, -4 }, { 11591, 10, -3 }, { 138575, 10, -4 }, { 131672, 10, -4 }, { 13238, 10, -3 }, { 140849, 10, -4 }, { 143118, 10, -4 }, { 136034, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 13, 13, 14, 14, 15, 16, 21, 21, 23, 23, 25, 25, 26, 26, 28, 29, 29, 30, 30, 32, 33, 35, 41, 42, 43, 44, 45, 46, 47, 48 }, aid2 { 15, 22, 16, 24, 19, 22, 20, 24, 19, 20, 27, 33, 27, 28, 31, 35, 31, 32, 34, 41, 42, 43, 44, 38, 34, 38, 45, 46, 47, 48, 50, 50, 51, 51 } } } } } }, 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 { 101, 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 14 }, { 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 16 }, { 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 '00000371F07F3980700000000000000000000000000162C000003060 C180000000000001F400001F04000800000C0CA5DE0AB28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBA80790C0200E00800080000800000100010000 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 "ethyl 2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylsulfanyl]-2-methyl-phen oxy]acetate;2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylsulfanyl]-2- methyl-phenoxy]acetic 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 "2-[4-[[2-(4-fluorophenyl)-4-methyl-5-thiazolyl]methylthio] -2-methylphenoxy]acetic acid;2-[4-[[2-(4-fluorophenyl)-4-methyl-5-thiazolyl]methylthio]-2-methylpheno xy]acetic acid ethyl ester" }, { 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 "ethyl 2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylp henoxy]acetate;2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfa nyl]-2-methylphenoxy]acetic 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 "ethyl 2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylp henoxy]acetate;2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfa nyl]-2-methylphenoxy]acetic 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 "ethyl 2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methyl- phenoxy]ethanoate;2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsu lfanyl]-2-methyl-phenoxy]ethanoic 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 "2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylthio ]-2-methyl-phenoxy]acetic acid;2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylthio]-2-methyl-phe noxy]acetic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H22FNO3S2.C20H18FNO3S2/c1-4-26-21(25)12-27-19- 10-9-18(11-14(19)2)28-13-20-15(3)24-22(29-20)16-5-7-17(23)8-6-16;1-12-9-16(7-8 -17(12)25-10-19(23)24)26-11-18-13(2)22-20(27-18)14-3-5-15(21)6-4-14/h5-11H,4,1 2-13H2,1-3H3;3-9H,10-11H2,1-2H3,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GOHZASDDLXPDHQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "834.17372802" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C42H40F2N2O6S4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "835.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)COC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)C.C C1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)OCC(=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 "CCOC(=O)COC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)C.C C1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)OCC(=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 { 215, 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 "834.17372802" } }, count { heavy-atom 56, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }