PC-Compounds ::= { { id { id cid 44143837 }, 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 }, element { cl, s, f, f, f, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 34, 6, 7, 12, 13, 39, 39, 39, 16, 26, 33, 39, 26, 29, 46, 15, 18, 14, 20, 16, 17, 16, 21, 23, 26, 19, 40, 22, 25, 24, 41, 22, 42, 43, 24, 44, 45, 27, 28, 31, 47, 32, 48, 30, 49, 50, 34, 35, 33, 51, 33, 52, 36, 37, 53, 38, 54, 38, 55, 56 }, order { single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 141988, 10, -4 }, { 98583, 10, -4 }, { 2, 10, 0 }, { 23713, 10, -4 }, { 33646, 10, -4 }, { 103583, 10, -4 }, { 93583, 10, -4 }, { 98583, 10, -4 }, { 107349, 10, -4 }, { 37359, 10, -4 }, { 124669, 10, -4 }, { 89923, 10, -4 }, { 107243, 10, -4 }, { 107243, 10, -4 }, { 89923, 10, -4 }, { 98583, 10, -4 }, { 116183, 10, -4 }, { 80983, 10, -4 }, { 71923, 10, -4 }, { 116183, 10, -4 }, { 80983, 10, -4 }, { 71923, 10, -4 }, { 125243, 10, -4 }, { 125243, 10, -4 }, { 63282, 10, -4 }, { 116067, 10, -4 }, { 6332, 10, -3 }, { 54602, 10, -4 }, { 124553, 10, -4 }, { 133155, 10, -4 }, { 54679, 10, -4 }, { 45961, 10, -4 }, { 46, 10, -1 }, { 141873, 10, -4 }, { 133039, 10, -4 }, { 150474, 10, -4 }, { 141641, 10, -4 }, { 150359, 10, -4 }, { 2868, 10, -3 }, { 81055, 10, -4 }, { 116111, 10, -4 }, { 81055, 10, -4 }, { 66565, 10, -4 }, { 130601, 10, -4 }, { 130601, 10, -4 }, { 130074, 10, -4 }, { 68702, 10, -4 }, { 54578, 10, -4 }, { 122365, 10, -4 }, { 11846, 10, -3 }, { 54703, 10, -4 }, { 4058, 10, -3 }, { 127635, 10, -4 }, { 155879, 10, -4 }, { 14157, 10, -3 }, { 155692, 10, -4 } }, y { { 12351, 10, -4 }, { -23295, 10, -4 }, { -28703, 10, -4 }, { -42349, 10, -4 }, { -2499, 10, -3 }, { -31955, 10, -4 }, { -31955, 10, -4 }, { 6705, 10, -4 }, { 11951, 10, -4 }, { -38636, 10, -4 }, { 12151, 10, -4 }, { -18295, 10, -4 }, { -18295, 10, -4 }, { -8295, 10, -4 }, { -8295, 10, -4 }, { -3295, 10, -4 }, { -2948, 10, -4 }, { -23641, 10, -4 }, { -18503, 10, -4 }, { -23641, 10, -4 }, { -2948, 10, -4 }, { -8087, 10, -4 }, { -8087, 10, -4 }, { -18503, 10, -4 }, { -23536, 10, -4 }, { 7051, 10, -4 }, { -33536, 10, -4 }, { -1857, 10, -3 }, { 2215, 10, -3 }, { 2725, 10, -3 }, { -3857, 10, -3 }, { -23603, 10, -4 }, { -33603, 10, -4 }, { 22351, 10, -4 }, { 37249, 10, -4 }, { 2745, 10, -3 }, { 42349, 10, -4 }, { 3745, 10, -3 }, { -3367, 10, -3 }, { -29841, 10, -4 }, { -29841, 10, -4 }, { 3251, 10, -4 }, { -4966, 10, -4 }, { -4966, 10, -4 }, { -21624, 10, -4 }, { 9113, 10, -4 }, { -36616, 10, -4 }, { -1237, 10, -3 }, { 27952, 10, -4 }, { 21003, 10, -4 }, { -4477, 10, -3 }, { -20524, 10, -4 }, { 40287, 10, -4 }, { 24413, 10, -4 }, { 48549, 10, -4 }, { 40612, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 15, 17, 18, 19, 20, 21, 23, 25, 25, 27, 28, 30, 30, 31, 32, 34, 35, 36, 37 }, aid2 { 15, 18, 14, 20, 17, 21, 23, 19, 22, 24, 22, 24, 27, 28, 31, 32, 34, 35, 33, 33, 36, 37, 38, 38 } } } } } }, 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 { 101, 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 "2021.10.14" }, value ival 8 }, { 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 5 }, { 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 '00000371E07A39804400000000000000000000000000000000003460 C1820000000000915400001F06100000000C06C1D834300782C0040A8802A1521070C20800242D 100888990E0EC80C2632A5B71B84312864C611A8A9879DC8F08EE000008000150000C000010000 2A0000000000000000'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 "N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluorom ethoxy)phenyl]thioxanthene-1-carboxamide" }, { 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 "N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluorom ethoxy)phenyl]-1-thioxanthenecarboxamide" }, { 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 "N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(tri fluoromethoxy)phenyl]thioxanthene-1-carboxamide" }, { 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 "N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluorom ethoxy)phenyl]thioxanthene-1-carboxamide" }, { 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 "N-[(2-chlorophenyl)methyl]-9,10,10-tris(oxidanylidene)-6-[ 4-(trifluoromethyloxy)phenyl]thioxanthene-1-carboxamide" }, { 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 "N-(2-chlorobenzyl)-9,10,10-triketo-6-[4-(trifluoromethoxy) phenyl]thioxanthene-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H17ClF3NO5S/c29-22-6-2-1-4-18(22)15-33-27(35)2 1-5-3-7-23-25(21)26(34)20-13-10-17(14-24(20)39(23,36)37)16-8-11-19(12-9-16)38- 28(30,31)32/h1-14H,15H2,(H,33,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DJDOURNTDXYZQW-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 { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "571.0468060" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H17ClF3NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "572.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)CNC(=O)C2=C3C(=CC=C2)S(=O)(=O)C4=C(C3=O)C=CC (=C4)C5=CC=C(C=C5)OC(F)(F)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)CNC(=O)C2=C3C(=CC=C2)S(=O)(=O)C4=C(C3=O)C=CC (=C4)C5=CC=C(C=C5)OC(F)(F)F)Cl" }, { 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 { 979, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "571.0468060" } }, count { heavy-atom 39, 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 } } }