PC-Compounds ::= { { id { id cid 69717863 }, 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 }, element { s, s, f, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 32 }, aid2 { 16, 17, 15, 20, 31, 33, 33, 33, 11, 13, 26, 54, 26, 18, 20, 12, 26, 34, 24, 35, 36, 14, 22, 19, 25, 16, 18, 37, 38, 19, 23, 30, 39, 21, 27, 28, 23, 40, 41, 42, 43, 44, 45, 46, 47, 31, 48, 32, 49, 31, 32, 33, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 26, below 34, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 58144, 10, -4 }, { 45411, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 81655, 10, -4 }, { 79398, 10, -4 }, { 93411, 10, -4 }, { 2923, 10, -3 }, { 77588, 10, -4 }, { 67642, 10, -4 }, { 75777, 10, -4 }, { 79844, 10, -4 }, { 4232, 10, -3 }, { 48198, 10, -4 }, { 64021, 10, -4 }, { 3232, 10, -3 }, { 73967, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 65832, 10, -4 }, { 59954, 10, -4 }, { 63575, 10, -4 }, { 8979, 10, -3 }, { 83466, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 26443, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 83754, 10, -4 }, { 68075, 10, -4 }, { 61627, 10, -4 }, { 42626, 10, -4 }, { 49907, 10, -4 }, { 76488, 10, -4 }, { 6331, 10, -3 }, { 53788, 10, -4 }, { 57911, 10, -4 }, { 61053, 10, -4 }, { 69239, 10, -4 }, { 90438, 10, -4 }, { 95956, 10, -4 }, { 89142, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 21427, 10, -4 }, { 22798, 10, -4 }, { 31459, 10, -4 }, { 5135, 10, -3 }, { 83042, 10, -4 } }, y { { -4348, 10, -4 }, { 12208, 10, -4 }, { 48086, 10, -4 }, { 68086, 10, -4 }, { 58086, 10, -4 }, { 58086, 10, -4 }, { -36708, 10, -4 }, { -6307, 10, -3 }, { -52889, 10, -4 }, { 12208, 10, -4 }, { -45844, 10, -4 }, { -46889, 10, -4 }, { -28618, 10, -4 }, { -19483, 10, -4 }, { 2697, 10, -4 }, { -5393, 10, -4 }, { -12438, 10, -4 }, { 2697, 10, -4 }, { -11393, 10, -4 }, { 18086, 10, -4 }, { 28086, 10, -4 }, { -29664, 10, -4 }, { -21573, 10, -4 }, { -56025, 10, -4 }, { -18438, 10, -4 }, { -53934, 10, -4 }, { 33086, 10, -4 }, { 33086, 10, -4 }, { 48086, 10, -4 }, { -5393, 10, -4 }, { 43086, 10, -4 }, { 43086, 10, -4 }, { 58086, 10, -4 }, { -45196, 10, -4 }, { -40704, 10, -4 }, { -45389, 10, -4 }, { -8111, 10, -4 }, { -11353, 10, -4 }, { -5729, 10, -4 }, { -35328, 10, -4 }, { -22222, 10, -4 }, { -53503, 10, -4 }, { -61689, 10, -4 }, { -58546, 10, -4 }, { -24604, 10, -4 }, { -1779, 10, -3 }, { -12272, 10, -4 }, { 29986, 10, -4 }, { 29986, 10, -4 }, { -1749, 10, -4 }, { -10409, 10, -4 }, { -9037, 10, -4 }, { 46186, 10, -4 }, { -68086, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 13, 13, 14, 15, 17, 17, 21, 21, 22, 27, 28, 29, 29 }, aid2 { 15, 20, 18, 20, 12, 14, 22, 19, 18, 19, 23, 27, 28, 23, 31, 32, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 656, 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 10 }, { 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 8 }, { 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 '00000371E07A31C06000000000000000000000000001600000003060 0000000000000001D000001F04000800000C1CA5DE1AB28F92081608AC0324F24C0282F8A06128 3808983D764C980D26B2E4B11F867828E4C011EBA80790C0200E40800080000800008100010000 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 "2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thi azol-5-yl]methylsulfanyl]-2-methyl-phenoxy]butanoic acid" }, { 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 "2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-t hiazolyl]methylthio]-2-methylphenoxy]butanoic acid" }, { 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 "2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3 -thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]butanoic acid" }, { 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 "2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3 -thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]butanoic acid" }, { 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 "2-[4-[[2-[3-fluoranyl-4-(trifluoromethyl)phenyl]-4-methyl- 1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]butanoic acid" }, { 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 "2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thi azol-5-yl]methylthio]-2-methyl-phenoxy]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21F4NO3S2/c1-4-18(22(29)30)31-19-8-6-15(9-12( 19)2)32-11-20-13(3)28-21(33-20)14-5-7-16(17(24)10-14)23(25,26)27/h5-10,18H,4,1 1H2,1-3H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UDFIHCJXCZOZJC-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 { 69, 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 "499.08989853" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21F4NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F) (F)F)F)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F) (F)F)F)C)C" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.08989853" } }, count { heavy-atom 33, 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 } } }