PC-Compounds ::= { { id { id cid 54764927 }, 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 }, 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, 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, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 30, 30 }, aid2 { 11, 14, 12, 16, 29, 29, 29, 30, 19, 30, 31, 48, 31, 13, 14, 12, 13, 32, 33, 23, 15, 20, 21, 18, 24, 18, 19, 28, 34, 27, 25, 35, 26, 36, 25, 26, 29, 37, 38, 39, 27, 40, 41, 42, 43, 44, 45, 46, 31, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 30, above 6, top 7, bottom 31, below 47, 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 }, conformers { { x { { 68, 10, -1 }, { 55267, 10, -4 }, { 7609, 10, -3 }, { 8609, 10, -3 }, { 6609, 10, -3 }, { 45768, 10, -4 }, { 31756, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 8418, 10, -3 }, { 7109, 10, -3 }, { 65212, 10, -4 }, { 8109, 10, -3 }, { 7609, 10, -3 }, { 7609, 10, -3 }, { 49389, 10, -4 }, { 33566, 10, -4 }, { 39444, 10, -4 }, { 37634, 10, -4 }, { 8475, 10, -3 }, { 6743, 10, -3 }, { 7609, 10, -3 }, { 86968, 10, -4 }, { 53457, 10, -4 }, { 8475, 10, -3 }, { 6743, 10, -3 }, { 47579, 10, -4 }, { 23621, 10, -4 }, { 7609, 10, -3 }, { 35823, 10, -4 }, { 29945, 10, -4 }, { 70785, 10, -4 }, { 63503, 10, -4 }, { 36922, 10, -4 }, { 9012, 10, -3 }, { 62061, 10, -4 }, { 91984, 10, -4 }, { 90612, 10, -4 }, { 81952, 10, -4 }, { 59623, 10, -4 }, { 9012, 10, -3 }, { 62061, 10, -4 }, { 501, 10, -2 }, { 22973, 10, -4 }, { 17455, 10, -4 }, { 24269, 10, -4 }, { 29657, 10, -4 }, { 30368, 10, -4 } }, y { { -12208, 10, -4 }, { 4348, 10, -4 }, { -68086, 10, -4 }, { -58086, 10, -4 }, { -58086, 10, -4 }, { 46889, 10, -4 }, { 36708, 10, -4 }, { 6307, 10, -3 }, { 52889, 10, -4 }, { -12208, 10, -4 }, { -2697, 10, -4 }, { 5393, 10, -4 }, { -2697, 10, -4 }, { -18086, 10, -4 }, { -28086, 10, -4 }, { 12438, 10, -4 }, { 19483, 10, -4 }, { 11393, 10, -4 }, { 28618, 10, -4 }, { -33086, 10, -4 }, { -33086, 10, -4 }, { -48086, 10, -4 }, { 5393, 10, -4 }, { 21573, 10, -4 }, { -43086, 10, -4 }, { -43086, 10, -4 }, { 29664, 10, -4 }, { 18438, 10, -4 }, { -58086, 10, -4 }, { 45844, 10, -4 }, { 53934, 10, -4 }, { 8111, 10, -4 }, { 11353, 10, -4 }, { 5729, 10, -4 }, { -29986, 10, -4 }, { -29986, 10, -4 }, { 1749, 10, -4 }, { 10409, 10, -4 }, { 9037, 10, -4 }, { 22222, 10, -4 }, { -46186, 10, -4 }, { -46186, 10, -4 }, { 35328, 10, -4 }, { 24604, 10, -4 }, { 1779, 10, -3 }, { 12272, 10, -4 }, { 45196, 10, -4 }, { 68086, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 1, 1, 10, 10, 11, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 22, 24, 30 }, aid2 { 11, 14, 13, 14, 13, 20, 21, 18, 24, 18, 19, 27, 25, 26, 25, 26, 27, 6 } } } } } }, 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 { 604, 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 7 }, { 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 0000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBA80790C0200E40800080000800008100010000 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-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)ph enyl]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-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)ph enyl]-5-thiazolyl]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-fluoro-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)ph enyl]-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-fluoro-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)ph enyl]-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-fluoranyl-2-[2-methyl-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-fluoro-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)ph enyl]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/C21H17F4NO3S2/c1-11-9-15(7-8-16(11)29-18(22)20(27 )28)30-10-17-12(2)26-19(31-17)13-3-5-14(6-4-13)21(23,24)25/h3-9,18H,10H2,1-2H3 ,(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 "AHNGEGAQWSRCBH-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 "471.05859840" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17F4NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "471.5" }, { 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(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OC(C( =O)O)F" }, { 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(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OC(C( =O)O)F" }, { 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 "471.05859840" } }, count { heavy-atom 31, 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 } } }