PC-Compounds ::= { { id { id cid 57397718 }, 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, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 17, 20, 21, 23, 28, 32, 32, 32, 13, 28, 33, 54, 33, 22, 23, 12, 15, 16, 34, 13, 14, 18, 17, 35, 36, 37, 38, 39, 40, 41, 19, 19, 42, 43, 21, 44, 45, 22, 25, 24, 26, 27, 46, 47, 48, 30, 49, 31, 50, 33, 51, 30, 31, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 28, above 3, top 7, bottom 33, below 51, 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 { { 85991, 10, -4 }, { 95697, 10, -4 }, { 4269, 10, -3 }, { 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 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103787, 10, -4 }, { 105478, 10, -4 }, { 109546, 10, -4 }, { 105866, 10, -4 }, { 119491, 10, -4 }, { 103668, 10, -4 }, { 4269, 10, -3 }, { 11768, 10, -3 }, { 123558, 10, -4 }, { 107735, 10, -4 }, { 121748, 10, -4 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 827, 10, -2 }, { 74231, 10, -4 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 5691, 10, -3 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 11193, 10, -3 }, { 107155, 10, -4 }, { 99802, 10, -4 }, { 123135, 10, -4 }, { 97502, 10, -4 }, { 4269, 10, -3 }, { 129724, 10, -4 }, { 104091, 10, -4 }, { 2, 10, 0 } }, y { { 18851, 10, -4 }, { -6094, 10, -4 }, { 23851, 10, -4 }, { -53851, 10, -4 }, { -40648, 10, -4 }, { -48783, 10, -4 }, { 38851, 10, -4 }, { 33851, 10, -4 }, { 48851, 10, -4 }, { 487, 10, -4 }, { 48851, 10, -4 }, { 38851, 10, -4 }, { 33851, 10, -4 }, { 33851, 10, -4 }, { 53851, 10, -4 }, { 53851, 10, -4 }, { 23851, 10, -4 }, { 23851, 10, -4 }, { 18851, 10, -4 }, { 8851, 10, -4 }, { 3851, 10, -4 }, { 7918, 10, -4 }, { -8174, 10, -4 }, { -17309, 10, -4 }, { 177, 10, -2 }, { -18354, 10, -4 }, { -25399, 10, -4 }, { 33851, 10, -4 }, { -3558, 10, -3 }, { -2749, 10, -3 }, { -34535, 10, -4 }, { -44715, 10, -4 }, { 38851, 10, -4 }, { 45751, 10, -4 }, { 36951, 10, -4 }, { 48481, 10, -4 }, { 56951, 10, -4 }, { 5922, 10, -3 }, { 5922, 10, -3 }, { 56951, 10, -4 }, { 48481, 10, -4 }, { 20751, 10, -4 }, { 12651, 10, -4 }, { 9927, 10, -4 }, { 3025, 10, -4 }, { 16411, 10, -4 }, { 23764, 10, -4 }, { 18989, 10, -4 }, { -13338, 10, -4 }, { -24751, 10, -4 }, { 40051, 10, -4 }, { -28138, 10, -4 }, { -3955, 10, -3 }, { 36951, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 12, 12, 13, 14, 17, 18, 21, 24, 24, 26, 27, 28, 29, 29 }, aid2 { 21, 23, 22, 23, 13, 14, 18, 17, 19, 19, 22, 26, 27, 30, 31, 3, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 646, 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 0000000000000001D000001F04000800000D0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBA80790C0E00EC0800080000800008100010000 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-fluoro-2-[2-isopropyl-4-[[4-methyl-2-[4-(trifluoromethyl )phenyl]thiazol-5-yl]methylsulfanyl]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 "2021.05.07" }, value sval "2-fluoro-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-t hiazolyl]methylthio]-2-propan-2-ylphenoxy]acetic 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-fluoro-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3 -thiazol-5-yl]methylsulfanyl]-2-propan-2-ylphenoxy]acetic 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-fluoro-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3 -thiazol-5-yl]methylsulfanyl]-2-propan-2-ylphenoxy]acetic 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-fluoranyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]- 1,3-thiazol-5-yl]methylsulfanyl]-2-propan-2-yl-phenoxy]ethanoic 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-fluoro-2-[2-isopropyl-4-[[4-methyl-2-[4-(trifluoromethyl )phenyl]thiazol-5-yl]methylthio]phenoxy]acetic 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/c1-12(2)17-10-16(8-9-18(17)31-20(24 )22(29)30)32-11-19-13(3)28-21(33-19)14-4-6-15(7-5-14)23(25,26)27/h4-10,12,20H, 11H2,1-3H3,(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 "WRZALALVRQNRMV-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 { 71, 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 "CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC(=C(C=C3)OC(C(=O )O)F)C(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 "CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC(=C(C=C3)OC(C(=O )O)F)C(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 } } }