PC-Compounds ::= { { id { id cid 53393834 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 22, 23, 32, 32, 32, 19, 25, 29, 32, 13, 14, 19, 20, 23, 23, 25, 46, 12, 13, 33, 34, 14, 15, 35, 36, 16, 17, 37, 18, 38, 18, 20, 39, 21, 22, 40, 41, 42, 24, 43, 44, 45, 26, 27, 28, 29, 47, 30, 48, 31, 31, 49, 50 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 70241, 10, -4 }, { 25068, 10, -4 }, { 2, 10, 0 }, { 38271, 10, -4 }, { 117938, 10, -4 }, { 5535, 10, -3 }, { 33203, 10, -4 }, { 12151, 10, -3 }, { 85022, 10, -4 }, { 71173, 10, -4 }, { 12151, 10, -3 }, { 112048, 10, -4 }, { 127346, 10, -4 }, { 112048, 10, -4 }, { 103388, 10, -4 }, { 103388, 10, -4 }, { 94728, 10, -4 }, { 94728, 10, -4 }, { 124617, 10, -4 }, { 86067, 10, -4 }, { 134402, 10, -4 }, { 76932, 10, -4 }, { 75241, 10, -4 }, { 74853, 10, -4 }, { 61228, 10, -4 }, { 57161, 10, -4 }, { 47215, 10, -4 }, { 63038, 10, -4 }, { 43148, 10, -4 }, { 58971, 10, -4 }, { 49026, 10, -4 }, { 29136, 10, -4 }, { 126884, 10, -4 }, { 119, 10, -1 }, { 131955, 10, -4 }, { 131955, 10, -4 }, { 103388, 10, -4 }, { 103388, 10, -4 }, { 89358, 10, -4 }, { 133123, 10, -4 }, { 140469, 10, -4 }, { 135681, 10, -4 }, { 68788, 10, -4 }, { 73564, 10, -4 }, { 80917, 10, -4 }, { 74818, 10, -4 }, { 43571, 10, -4 }, { 69204, 10, -4 }, { 62615, 10, -4 }, { 46504, 10, -4 } }, y { { -9557, 10, -4 }, { 47916, 10, -4 }, { 34714, 10, -4 }, { 42848, 10, -4 }, { -47916, 10, -4 }, { 1194, 10, -4 }, { 29646, 10, -4 }, { -30968, 10, -4 }, { -2976, 10, -4 }, { 8239, 10, -4 }, { -14874, 10, -4 }, { -17921, 10, -4 }, { -22921, 10, -4 }, { -27921, 10, -4 }, { -12921, 10, -4 }, { -32921, 10, -4 }, { -17921, 10, -4 }, { -27921, 10, -4 }, { -40474, 10, -4 }, { -12921, 10, -4 }, { -42536, 10, -4 }, { -16988, 10, -4 }, { -897, 10, -4 }, { -2677, 10, -3 }, { 9284, 10, -4 }, { 1842, 10, -3 }, { 19465, 10, -4 }, { 2651, 10, -3 }, { 286, 10, -2 }, { 35645, 10, -4 }, { 3669, 10, -3 }, { 38781, 10, -4 }, { -11781, 10, -4 }, { -9205, 10, -4 }, { -27068, 10, -4 }, { -18774, 10, -4 }, { -6721, 10, -4 }, { -39121, 10, -4 }, { -31021, 10, -4 }, { -48602, 10, -4 }, { -43814, 10, -4 }, { -36469, 10, -4 }, { -25481, 10, -4 }, { -32834, 10, -4 }, { -28059, 10, -4 }, { 13255, 10, -4 }, { 14449, 10, -4 }, { 25862, 10, -4 }, { 40661, 10, -4 }, { 42354, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 12, 14, 15, 16, 17, 20, 26, 26, 27, 28, 29, 30 }, aid2 { 22, 23, 20, 23, 14, 15, 16, 17, 18, 18, 22, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 71, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E07B3180400000000000000000000000000162C000003060 0000000000005801D000001F04100000000C0CC1DE1433D793C81408AC032572740082F8A9652A 390998352E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000 040000000000000000'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 "N-[4-(1-acetylindolin-5-yl)-5-methyl-thiazol-2-yl]-3-(trif luoromethoxy)benzamide" }, { 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 "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-2-thiazolyl ]-3-(trifluoromethoxy)benzamide" }, { 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 "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3- thiazol-2-yl]-3-(trifluoromethoxy)benzamide" }, { 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 "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol -2-yl]-3-(trifluoromethoxy)benzamide" }, { 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 "N-[4-(1-ethanoyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiaz ol-2-yl]-3-(trifluoromethyloxy)benzamide" }, { 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 "N-[4-(1-acetylindolin-5-yl)-5-methyl-thiazol-2-yl]-3-(trif luoromethoxy)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H18F3N3O3S/c1-12-19(15-6-7-18-14(10-15)8-9-28( 18)13(2)29)26-21(32-12)27-20(30)16-4-3-5-17(11-16)31-22(23,24)25/h3-7,10-11H,8 -9H2,1-2H3,(H,26,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CCKMXITWXYQKLY-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 { 48, 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 "461.10209710" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.5" }, { 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(N=C(S1)NC(=O)C2=CC(=CC=C2)OC(F)(F)F)C3=CC4=C(C=C3)N( CC4)C(=O)C" }, { 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(N=C(S1)NC(=O)C2=CC(=CC=C2)OC(F)(F)F)C3=CC4=C(C=C3)N( CC4)C(=O)C" }, { 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 { 998, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.10209710" } }, count { heavy-atom 32, 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 } } }