PC-Compounds ::= { { id { id cid 10238888 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 15, 17, 16, 22, 31, 31, 31, 13, 30, 32, 54, 32, 21, 22, 11, 12, 33, 34, 13, 14, 20, 35, 36, 18, 15, 37, 19, 17, 21, 38, 39, 19, 40, 41, 42, 43, 44, 26, 23, 24, 25, 28, 45, 29, 46, 47, 48, 49, 28, 29, 31, 50, 51, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 85991, 10, -4 }, { 95697, 10, -4 }, { 125815, 10, -4 }, { 130883, 10, -4 }, { 112612, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 110478, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 103787, 10, -4 }, { 105478, 10, -4 }, { 109546, 10, -4 }, { 103668, 10, -4 }, { 119491, 10, -4 }, { 105866, 10, -4 }, { 11768, 10, -3 }, { 107735, 10, -4 }, { 123558, 10, -4 }, { 4269, 10, -3 }, { 121748, 10, -4 }, { 3403, 10, -3 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 827, 10, -2 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 83531, 10, -4 }, { 77331, 10, -4 }, { 71131, 10, -4 }, { 97502, 10, -4 }, { 123135, 10, -4 }, { 11193, 10, -3 }, { 107155, 10, -4 }, { 99802, 10, -4 }, { 104091, 10, -4 }, { 129724, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 2, 10, 0 } }, y { { 13851, 10, -4 }, { -11094, 10, -4 }, { -58851, 10, -4 }, { -45648, 10, -4 }, { -53783, 10, -4 }, { 33851, 10, -4 }, { 28851, 10, -4 }, { 43851, 10, -4 }, { -4513, 10, -4 }, { 43851, 10, -4 }, { 33851, 10, -4 }, { 48851, 10, -4 }, { 28851, 10, -4 }, { 28851, 10, -4 }, { 18851, 10, -4 }, { -1149, 10, -4 }, { 3851, 10, -4 }, { 18851, 10, -4 }, { 13851, 10, -4 }, { 58851, 10, -4 }, { 2918, 10, -4 }, { -13174, 10, -4 }, { -22309, 10, -4 }, { -30399, 10, -4 }, { -23354, 10, -4 }, { 127, 10, -2 }, { -4058, 10, -3 }, { -39535, 10, -4 }, { -3249, 10, -3 }, { 28851, 10, -4 }, { -49715, 10, -4 }, { 33851, 10, -4 }, { 49677, 10, -4 }, { 42774, 10, -4 }, { 43025, 10, -4 }, { 49927, 10, -4 }, { 31951, 10, -4 }, { 4927, 10, -4 }, { -1975, 10, -4 }, { 15751, 10, -4 }, { 7651, 10, -4 }, { 58851, 10, -4 }, { 65051, 10, -4 }, { 58851, 10, -4 }, { -29751, 10, -4 }, { -18338, 10, -4 }, { 11411, 10, -4 }, { 18764, 10, -4 }, { 13989, 10, -4 }, { -4455, 10, -3 }, { -33138, 10, -4 }, { 24101, 10, -4 }, { 24101, 10, -4 }, { 31951, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 11, 11, 13, 14, 15, 16, 18, 23, 23, 24, 25, 27, 27 }, aid2 { 16, 22, 21, 22, 13, 14, 18, 15, 19, 21, 19, 24, 25, 28, 29, 28, 29 } } } } } }, 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 { 602, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 9 }, { 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 '00000371E07A31806000000000000000000000000001600000003060 0000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBA80790C0A00E40800080000800008100010000 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 "2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl] methylsulfanyl]-2-propyl-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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl] methylthio]-2-propylphenoxy]acetic acid" }, { 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 "2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol- 5-yl]methylsulfanyl]-2-propylphenoxy]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 "2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol- 5-yl]methylsulfanyl]-2-propylphenoxy]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 "2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol- 5-yl]methylsulfanyl]-2-propyl-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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl] methylthio]-2-propyl-phenoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H22F3NO3S2/c1-3-4-16-11-18(9-10-19(16)30-12-21 (28)29)31-13-20-14(2)27-22(32-20)15-5-7-17(8-6-15)23(24,25)26/h5-11H,3-4,12-13 H2,1-2H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GKRGEKIJELBREF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 68, 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 "481.09932040" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "481.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)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 "CCCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)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 { 113, 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 "481.09932040" } }, count { heavy-atom 32, 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 1, tautomers -1 } } }