PC-Compounds ::= { { id { id cid 49845136 }, 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 }, 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, 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, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 30, 30, 30 }, aid2 { 13, 14, 11, 18, 29, 29, 29, 16, 30, 31, 51, 31, 17, 18, 12, 15, 16, 13, 17, 22, 32, 33, 34, 35, 15, 20, 36, 21, 25, 19, 23, 24, 21, 37, 38, 39, 40, 41, 27, 42, 28, 43, 44, 45, 46, 27, 28, 29, 47, 48, 31, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 55714, 10, -4 }, { 68446, 10, -4 }, { 76537, 10, -4 }, { 86537, 10, -4 }, { 66537, 10, -4 }, { 32202, 10, -4 }, { 34459, 10, -4 }, { 20446, 10, -4 }, { 84627, 10, -4 }, { 34013, 10, -4 }, { 71537, 10, -4 }, { 24067, 10, -4 }, { 65659, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 3808, 10, -3 }, { 81537, 10, -4 }, { 76537, 10, -4 }, { 76537, 10, -4 }, { 53903, 10, -4 }, { 48025, 10, -4 }, { 2, 10, 0 }, { 67876, 10, -4 }, { 85197, 10, -4 }, { 87414, 10, -4 }, { 76537, 10, -4 }, { 67876, 10, -4 }, { 85197, 10, -4 }, { 76537, 10, -4 }, { 3627, 10, -3 }, { 30392, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 71231, 10, -4 }, { 6395, 10, -3 }, { 37369, 10, -4 }, { 60069, 10, -4 }, { 50547, 10, -4 }, { 14336, 10, -4 }, { 17478, 10, -4 }, { 25664, 10, -4 }, { 62507, 10, -4 }, { 90566, 10, -4 }, { 9243, 10, -3 }, { 91059, 10, -4 }, { 82398, 10, -4 }, { 62507, 10, -4 }, { 90566, 10, -4 }, { 4141, 10, -3 }, { 40576, 10, -4 }, { 30815, 10, -4 } }, y { { 4348, 10, -4 }, { -12208, 10, -4 }, { -68086, 10, -4 }, { -58086, 10, -4 }, { -58086, 10, -4 }, { 36708, 10, -4 }, { 6307, 10, -3 }, { 52889, 10, -4 }, { -12208, 10, -4 }, { 19483, 10, -4 }, { -2697, 10, -4 }, { 18438, 10, -4 }, { 5393, 10, -4 }, { 12438, 10, -4 }, { 11393, 10, -4 }, { 28618, 10, -4 }, { -2697, 10, -4 }, { -18086, 10, -4 }, { -28086, 10, -4 }, { 21573, 10, -4 }, { 29664, 10, -4 }, { 9302, 10, -4 }, { -33086, 10, -4 }, { -33086, 10, -4 }, { 5393, 10, -4 }, { -48086, 10, -4 }, { -43086, 10, -4 }, { -43086, 10, -4 }, { -58086, 10, -4 }, { 45844, 10, -4 }, { 53934, 10, -4 }, { 24622, 10, -4 }, { 19938, 10, -4 }, { 8111, 10, -4 }, { 11353, 10, -4 }, { 5729, 10, -4 }, { 22222, 10, -4 }, { 35328, 10, -4 }, { 11824, 10, -4 }, { 3638, 10, -4 }, { 678, 10, -3 }, { -29986, 10, -4 }, { -29986, 10, -4 }, { 1749, 10, -4 }, { 10409, 10, -4 }, { 9037, 10, -4 }, { -46186, 10, -4 }, { -46186, 10, -4 }, { 42377, 10, -4 }, { 50304, 10, -4 }, { 68086, 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, 10, 10, 11, 14, 14, 16, 19, 19, 20, 23, 24, 26, 26 }, aid2 { 11, 18, 17, 18, 15, 16, 17, 15, 20, 21, 23, 24, 21, 27, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 587, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '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 "2021.05.07" }, value sval "2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiaz ol-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-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-th iazolyl]methylthio]phenoxy]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-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3- thiazol-5-yl]methylsulfanyl]phenoxy]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-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3- thiazol-5-yl]methylsulfanyl]phenoxy]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-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3- thiazol-5-yl]methylsulfanyl]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-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiaz ol-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/C22H20F3NO3S2/c1-3-14-10-17(8-9-18(14)29-11-20(27 )28)30-12-19-13(2)26-21(31-19)15-4-6-16(7-5-15)22(23,24)25/h4-10H,3,11-12H2,1- 2H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SGJNGRUDNQPAHK-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 { 63, 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 "467.08367033" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=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 "2021.05.07" }, value sval "CCC1=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 "2021.05.07" }, 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 "467.08367033" } }, count { heavy-atom 31, 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 } } }