PC-Compounds ::= { { id { id cid 69694673 }, 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 }, element { s, s, f, f, f, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 13, 20, 16, 22, 34, 34, 34, 11, 19, 18, 33, 18, 23, 61, 17, 20, 14, 15, 18, 13, 16, 36, 37, 17, 38, 39, 40, 41, 42, 43, 44, 45, 23, 24, 25, 21, 28, 29, 26, 27, 46, 47, 26, 48, 27, 49, 50, 51, 31, 52, 32, 53, 31, 32, 34, 54, 55, 35, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 115916, 10, -4 }, { 97305, 10, -4 }, { 124006, 10, -4 }, { 114006, 10, -4 }, { 134006, 10, -4 }, { 57524, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 144829, 10, -4 }, { 132096, 10, -4 }, { 51646, 10, -4 }, { 113128, 10, -4 }, { 119006, 10, -4 }, { 43556, 10, -4 }, { 59736, 10, -4 }, { 103183, 10, -4 }, { 129006, 10, -4 }, { 45768, 10, -4 }, { 67469, 10, -4 }, { 124006, 10, -4 }, { 124006, 10, -4 }, { 8736, 10, -3 }, { 134884, 10, -4 }, { 71537, 10, -4 }, { 73347, 10, -4 }, { 81482, 10, -4 }, { 83292, 10, -4 }, { 115346, 10, -4 }, { 132666, 10, -4 }, { 124006, 10, -4 }, { 115346, 10, -4 }, { 132666, 10, -4 }, { 29945, 10, -4 }, { 124006, 10, -4 }, { 2, 10, 0 }, { 1187, 10, -2 }, { 111419, 10, -4 }, { 39912, 10, -4 }, { 3854, 10, -3 }, { 472, 10, -2 }, { 63381, 10, -4 }, { 64752, 10, -4 }, { 56092, 10, -4 }, { 9761, 10, -3 }, { 104892, 10, -4 }, { 136593, 10, -4 }, { 129311, 10, -4 }, { 67892, 10, -4 }, { 70825, 10, -4 }, { 84004, 10, -4 }, { 86937, 10, -4 }, { 109976, 10, -4 }, { 138035, 10, -4 }, { 109976, 10, -4 }, { 138035, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 148473, 10, -4 } }, y { { 5049, 10, -4 }, { 29694, 10, -4 }, { -50829, 10, -4 }, { -40829, 10, -4 }, { -40829, 10, -4 }, { 25513, 10, -4 }, { 40648, 10, -4 }, { 50829, 10, -4 }, { 21604, 10, -4 }, { 5049, 10, -4 }, { 33603, 10, -4 }, { 22649, 10, -4 }, { 14559, 10, -4 }, { 27726, 10, -4 }, { 39481, 10, -4 }, { 21604, 10, -4 }, { 14559, 10, -4 }, { 41694, 10, -4 }, { 26559, 10, -4 }, { -829, 10, -4 }, { -10829, 10, -4 }, { 28649, 10, -4 }, { 22649, 10, -4 }, { 35694, 10, -4 }, { 18468, 10, -4 }, { 36739, 10, -4 }, { 19514, 10, -4 }, { -15829, 10, -4 }, { -15829, 10, -4 }, { -30829, 10, -4 }, { -25829, 10, -4 }, { -25829, 10, -4 }, { 48738, 10, -4 }, { -40829, 10, -4 }, { 47693, 10, -4 }, { 25367, 10, -4 }, { 28609, 10, -4 }, { 32742, 10, -4 }, { 24081, 10, -4 }, { 2271, 10, -3 }, { 34465, 10, -4 }, { 43126, 10, -4 }, { 44497, 10, -4 }, { 18886, 10, -4 }, { 15644, 10, -4 }, { 28609, 10, -4 }, { 25367, 10, -4 }, { 4071, 10, -3 }, { 12804, 10, -4 }, { 42403, 10, -4 }, { 14498, 10, -4 }, { -12729, 10, -4 }, { -12729, 10, -4 }, { -28929, 10, -4 }, { -28929, 10, -4 }, { 51456, 10, -4 }, { 54698, 10, -4 }, { 53859, 10, -4 }, { 47045, 10, -4 }, { 41527, 10, -4 }, { 2662, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 13, 19, 19, 21, 21, 22, 22, 24, 25, 28, 29, 30, 30 }, aid2 { 13, 20, 17, 20, 17, 24, 25, 28, 29, 26, 27, 26, 27, 31, 32, 31, 32 } } } } } }, 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 { 666, 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 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 11 }, { 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 '00000371E07A39806000000000000000000000000001600000003060 0000000000000001D000001F04000800000C4CA5DE12B28F92081608AC0324F24C0682F8A06128 3808983D764C980F36A2E4B11F867828E4C011FAF80790C0000E40800000000000008100000000 000000000000000000'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-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]ethylsul fanyl]phenoxy]-2-methyl-propanoate" }, { 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-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-5 -thiazolyl]ethylthio]phenoxy]-2-methylpropanoic 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-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]eth ylsulfanyl]phenoxy]-2-methylpropanoate" }, { 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-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]eth ylsulfanyl]phenoxy]-2-methylpropanoate" }, { 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-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]eth ylsulfanyl]phenoxy]-2-methyl-propanoate" }, { 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-methyl-2-[4-[2-[4-methylol-2-[4-(trifluoromethyl)phenyl] thiazol-5-yl]ethylthio]phenoxy]propionic 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/C25H26F3NO4S2/c1-4-32-23(31)24(2,3)33-18-9-11-19( 12-10-18)34-14-13-21-20(15-30)29-22(35-21)16-5-7-17(8-6-16)25(26,27)28/h5-12,3 0H,4,13-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WBQGZBVTTXQRIZ-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.12553514" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H26F3NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.6" }, { 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)C(C)(C)OC1=CC=C(C=C1)SCCC2=C(N=C(S2)C3=CC=C(C=C3)C (F)(F)F)CO" }, { 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)C(C)(C)OC1=CC=C(C=C1)SCCC2=C(N=C(S2)C3=CC=C(C=C3)C (F)(F)F)CO" }, { 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 { 122, 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 "525.12553514" } }, count { heavy-atom 35, 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 } } }