PC-Compounds ::= { { id { id cid 69694671 }, 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, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 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 { 12, 20, 13, 18, 34, 34, 34, 11, 19, 21, 33, 23, 58, 21, 14, 18, 15, 16, 21, 13, 17, 36, 14, 23, 37, 38, 39, 40, 41, 42, 43, 44, 45, 22, 24, 25, 26, 27, 28, 29, 46, 47, 26, 48, 27, 49, 50, 51, 31, 52, 32, 53, 31, 32, 34, 54, 55, 35, 56, 57, 59, 60, 61 }, order { single, 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, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 17, below 36, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 6529, 10, -3 }, { 52558, 10, -4 }, { 44467, 10, -4 }, { 34467, 10, -4 }, { 54467, 10, -4 }, { 88802, 10, -4 }, { 11457, 10, -3 }, { 23644, 10, -4 }, { 11276, 10, -3 }, { 36377, 10, -4 }, { 98747, 10, -4 }, { 55345, 10, -4 }, { 49467, 10, -4 }, { 39467, 10, -4 }, { 99792, 10, -4 }, { 97702, 10, -4 }, { 51278, 10, -4 }, { 44467, 10, -4 }, { 82924, 10, -4 }, { 71168, 10, -4 }, { 108692, 10, -4 }, { 44467, 10, -4 }, { 3359, 10, -3 }, { 86991, 10, -4 }, { 72979, 10, -4 }, { 81114, 10, -4 }, { 67101, 10, -4 }, { 53128, 10, -4 }, { 35807, 10, -4 }, { 44467, 10, -4 }, { 53128, 10, -4 }, { 35807, 10, -4 }, { 124515, 10, -4 }, { 44467, 10, -4 }, { 130393, 10, -4 }, { 5899, 10, -3 }, { 105958, 10, -4 }, { 10044, 10, -3 }, { 93626, 10, -4 }, { 91536, 10, -4 }, { 97054, 10, -4 }, { 103868, 10, -4 }, { 56942, 10, -4 }, { 48756, 10, -4 }, { 45614, 10, -4 }, { 39162, 10, -4 }, { 3188, 10, -3 }, { 93157, 10, -4 }, { 70457, 10, -4 }, { 83635, 10, -4 }, { 60935, 10, -4 }, { 58497, 10, -4 }, { 30438, 10, -4 }, { 58497, 10, -4 }, { 30438, 10, -4 }, { 122806, 10, -4 }, { 130088, 10, -4 }, { 2, 10, 0 }, { 135409, 10, -4 }, { 134037, 10, -4 }, { 125377, 10, -4 } }, y { { 13514, 10, -4 }, { -3041, 10, -4 }, { -58919, 10, -4 }, { -48919, 10, -4 }, { -48919, 10, -4 }, { 45875, 10, -4 }, { 51874, 10, -4 }, { 13514, 10, -4 }, { 34649, 10, -4 }, { -3041, 10, -4 }, { 4483, 10, -3 }, { 14559, 10, -4 }, { 6469, 10, -4 }, { 6469, 10, -4 }, { 54775, 10, -4 }, { 34884, 10, -4 }, { 23695, 10, -4 }, { -8919, 10, -4 }, { 37785, 10, -4 }, { 21604, 10, -4 }, { 43784, 10, -4 }, { -18919, 10, -4 }, { 14559, 10, -4 }, { 28649, 10, -4 }, { 3883, 10, -3 }, { 20559, 10, -4 }, { 3074, 10, -3 }, { -23919, 10, -4 }, { -23919, 10, -4 }, { -38919, 10, -4 }, { -33919, 10, -4 }, { -33919, 10, -4 }, { 50829, 10, -4 }, { -48919, 10, -4 }, { 58919, 10, -4 }, { 19575, 10, -4 }, { 54127, 10, -4 }, { 60941, 10, -4 }, { 55423, 10, -4 }, { 35532, 10, -4 }, { 28718, 10, -4 }, { 34236, 10, -4 }, { 26217, 10, -4 }, { 29359, 10, -4 }, { 21173, 10, -4 }, { 17277, 10, -4 }, { 20519, 10, -4 }, { 28001, 10, -4 }, { 44494, 10, -4 }, { 14895, 10, -4 }, { 31388, 10, -4 }, { -20819, 10, -4 }, { -20819, 10, -4 }, { -37019, 10, -4 }, { -37019, 10, -4 }, { 44869, 10, -4 }, { 48111, 10, -4 }, { 1853, 10, -3 }, { 55275, 10, -4 }, { 63935, 10, -4 }, { 62564, 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, 12, 13, 19, 19, 20, 20, 22, 22, 24, 25, 28, 29, 30, 30 }, aid2 { 13, 18, 14, 18, 17, 14, 24, 25, 26, 27, 28, 29, 26, 27, 31, 32, 31, 32 } } } } } }, 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 { 68, 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 "2021.05.07" }, 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 10 }, { 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 '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 "2021.05.07" }, value sval "ethyl 2-[4-[1-[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 "2021.05.07" }, value sval "2-[4-[1-[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 "2021.05.07" }, value sval "ethyl 2-[4-[1-[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 "2021.05.07" }, value sval "ethyl 2-[4-[1-[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 "2021.05.07" }, value sval "ethyl 2-[4-[1-[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 "2021.05.07" }, value sval "2-methyl-2-[4-[1-[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 "2021.05.07" }, value sval "InChI=1S/C25H26F3NO4S2/c1-5-32-23(31)24(3,4)33-18-10-12-19 (13-11-18)34-15(2)21-20(14-30)29-22(35-21)16-6-8-17(9-7-16)25(26,27)28/h6-13,1 5,30H,5,14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KONUWRVQXJWNTN-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 { 59, 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 "525.12553514" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26F3NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "525.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SC(C)C2=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 "2021.05.07" }, value sval "CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SC(C)C2=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 "2021.05.07" }, value fval { 122, 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 "525.12553514" } }, count { heavy-atom 35, 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 } } }