Version2.4 2021-05-19T23:37:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1c2cc(c(c(n2)SCC(=O)NCC(=O)[O-])C#N)C(F)(F)F)Br C08382615 RHF 6-31G(d) (6D,7F) c1cc(ccc1c2cc(c(c(n2)SCC(=O)NCC(=O)[O-])C#N)C(F)(F)F)Br C01[X(C17H10Br1F3N3O3S1)] 108 C1 459 N#Cc1c(SCC(=O)NCC(=O)[O-])nc(cc1C(F)(F)F)c1ccc(cc1)Br N#Cc1c(SCC(=O)NCC(=O)[O-])nc(cc1C(F)(F)F)c1ccc(cc1)Br [O-]C(=O)CNC(=O)CSc1nc(cc(c1C#N)C(F)(F)F)c2ccc(Br)cc2 InChIKey=QDCKBLSHXVVDAK-UHFFFAOYSA-M InChI=1S/C17H11BrF3N3O3S/c18-10-3-1-9(2-4-10)13-5-12(17(19,20)21)11(6-22)16(24-13)28-8-14(25)23-7-15(26)27/h1-5H,7-8H2,(H,23,25)(H,26,27)/p-1 InChI=1/C17H11BrF3N3O3S/c18-10-3-1-9(2-4-10)13-5-12(17(19,20)21)11(6-22)16(24-13)28-8-14(25)23-7-15(26)27/h1-5H,7-8H2,(H,23,25)(H,26,27)/p-1/fC17H10BrF3N3O3S/h23H/q-1 c1cc(ccc1c2cc(c(c(n2)SCC(=O)NCC(=O)[O-])C#N)C(F)(F)F)Br C01[X(C17H10Br1F3N3O3S1)] 108 C01 459 N#Cc1c(SCC(=O)NCC(=O)[O-])nc(cc1C(F)(F)F)c1ccc(cc1)Br N#C[C]1[C]([N][C]([CH][C]1C(F)(F)F)[C]1[CH][CH][C]([CH][CH]1)Br)SC[C]([NH]C[C]([O])=O)=O [O]C(=O)CNC(=O)CS[C]1[N][C]([CH][C]([C]1C#N)C(F)(F)F)[C]2[CH][CH][C](Br)[CH][CH]2 InChIKey=GUIAOITZQPQARQ-UHFFFAOYSA-N InChI=1S/C17H10BrF3N3O3S/c18-10-3-1-9(2-4-10)13-5-12(17(19,20)21)11(6-22)16(24-13)28-8-14(25)23-7-15(26)27/h1-5H,7-8H2,(H,23,25) InChI=1/C17H10BrF3N3O3S/c18-10-3-1-9(2-4-10)13-5-12(17(19,20)21)11(6-22)16(24-13)28-8-14(25)23-7-15(26)27/h1-5H,7-8H2,(H,23,25)/f/h23H 3014.3411772678 -4303.3213979 1-A 20208.7632 118 341 459 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.02258 -91.89134 -64.43409 -58.57358 -58.57174 -58.57163 -26.30917 -26.30224 -26.30211 -20.41590 -20.32106 -20.31090 -15.53466 -15.52253 -15.45496 -11.47637 -11.28501 -11.26901 -11.25960 -11.25848 -11.24664 -11.24552 -11.22339 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09880 0.14693 0.17561 0.19217 0.21261 0.24250 0.28697 0.29642 0.30149 0.31236 0.31298 0.32344 0.33513 0.35395 0.37501 0.38527 0.39004 0.39774 0.40754 0.40853 0.42080 0.42297 0.42561 0.43237 0.44195 0.45875 0.46609 0.48490 0.49788 0.50806 0.51300 0.51439 0.52401 0.53287 0.53922 0.54605 0.56063 0.57206 0.58475 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122.10 134.14 147.60 185.61 203.07 220.76 262.27 267.31 289.75 313.20 323.01 345.33 434.11 453.63 481.46 495.44 517.71 549.08 570.79 608.29 659.65 661.74 744.51 797.85 821.15 821.70 858.03 870.57 889.30 945.22 950.66 997.40 1018.01 1029.55 1060.28 1096.28 1106.65 1125.98 1137.63 1141.80 1179.93 1241.23 1262.61 1321.67 1354.56 1359.13 1385.18 1395.77 1437.03 1478.14 1537.55 1580.48 1588.15 1606.36 1623.14 1668.95 1699.83 1711.74 1725.06 1745.50 1776.12 1837.92 1859.20 1884.81 1920.82 1924.53 1929.61 1972.23 1984.63 2016.10 2044.11 2081.20 2100.29 2146.28 2198.23 2213.06 2237.95 2308.63 2310.99 2363.06 2406.14 2435.33 2508.56 2551.07 2566.77 2589.87 2756.79 2774.04 3750.72 4650.17 4703.09 4710.90 4789.75 4869.00 4899.91 4901.09 4933.00 4972.86 5427.39 0.269801 0.294389 0.295334 0.208573 -4303.051597 -4303.027009 -4303.026064 -4303.112825 2.909978D-04 MUNgauss RevisionA2.1 retrievium 19-May-2021 DUDE c1cc(ccc1c2cc(c(c(n2)SCC(=O)NCC(=O)[O-])C#N)C(F)(F)F)Br C08382615 RHF 6-31G(d) (6D,10F) C1 471.957834 |X|Y|Z| 98.556621 101.186127 16.033884 54.276918 12 6 7 11 1 |36.858105| |13.773367|36.858105| |7.988603|13.786690|36.858105| |6.878688|7.915969|13.777385|36.858105| |7.958694|6.875882|7.985135|13.776313|36.858105| |13.687737|7.887104|6.866669|7.888362|13.680051|36.858105| |7.576013|5.030900|4.468511|5.049560|7.636807|12.793882|36.858105| |6.372149|4.369626|3.704506|3.882003|5.092083|7.565605|13.673386|36.858105| |4.381506|3.327764|2.944203|3.114031|3.926168|5.065159|8.010833|13.842185|36.858105| |3.725162|2.949849|2.725274|2.981446|3.788627|4.516761|6.978118|7.955097|13.695828|36.858105| |3.984691|3.169978|3.026543|3.467021|4.625075|5.248083|8.287528|6.966358|7.946682|13.533383|36.858105| |5.230176|3.981742|3.819538|4.553291|6.773541|7.964481|14.424251|8.036907|6.948263|8.020878|14.442826|53.358707| |3.023639|2.569212|2.547662|2.942059|3.686273|3.776525|4.864950|4.236582|4.735871|6.948987|10.811436|9.705938|388.023441| |3.129767|2.743279|2.847635|3.454474|4.333899|4.011255|4.642288|3.709620|3.720095|4.650418|6.935365|9.219067|74.654056|36.858105| |2.520924|2.286189|2.396108|2.840375|3.327880|3.061012|3.381502|2.868099|2.920356|3.542117|4.615604|5.974704|49.610479|12.450286|36.858105| |2.256674|2.044917|2.109551|2.435842|2.816145|2.676256|3.003452|2.650489|2.782909|3.420678|4.226729|5.162948|47.856065|7.983012|15.763440|73.516695| |2.419250|2.252782|2.421240|2.902267|3.280785|2.901167|3.044880|2.570030|2.544770|2.952257|3.721482|5.134441|34.383763|8.017813|14.411105|14.978919|53.358707| |2.057916|1.951345|2.097895|2.453520|2.671885|2.391025|2.472871|2.150253|2.140473|2.436190|2.922429|3.990050|26.013756|5.029734|7.681653|11.601934|17.892130|36.858105| |2.010912|1.950646|2.141146|2.511160|2.639282|2.306957|2.304585|1.998920|1.950292|2.159528|2.555107|3.607635|21.244186|4.018511|5.105336|7.693722|10.616484|12.227131|36.858105| 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|3.579051|2.855858|2.512053|2.575224|3.069423|3.798694|5.052524|7.629174|12.576756|7.540174|5.010832|6.091987|25.725082|2.909706|2.414985|4.186767|2.908848|1.848412|1.696329|3.146643|2.728461|6.526856|7.167807|36.858105| |3.816621|3.051813|2.608795|2.593414|3.017861|3.796599|4.683441|7.123284|8.115748|5.237406|4.017280|5.304571|21.328006|2.558489|2.148579|3.688907|2.646049|1.697366|1.583296|2.956045|2.558589|4.508335|5.252665|14.401612|97.533100| |3.128110|2.560280|2.267135|2.311079|2.704655|3.267191|4.176082|5.609802|8.133442|6.413568|4.444102|5.289693|24.407124|2.732359|2.315276|4.080903|2.778476|1.782300|1.627263|2.991854|2.632046|6.437351|7.619198|14.449634|20.160950|97.533100| |3.038850|2.509469|2.263861|2.343300|2.756974|3.261186|4.172315|5.606502|8.128734|6.424777|4.458467|5.297498|24.506649|2.752555|2.333526|4.094795|2.810664|1.802126|1.649761|3.039650|2.666314|6.445125|7.620147|14.453948|20.161056|20.106906|97.533100| 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|4.958055|5.639183|8.913320|17.757033|8.921709|5.625682|4.115448|3.263135|2.728808|2.676793|3.124808|5.374505|19.775837|3.369298|2.858494|4.322706|4.105956|2.578861|2.715907|5.795702|4.192957|2.247465|2.710210|2.291904|5.147030|4.675704|4.773692|219.360972|0.107653|0.124141|0.500000| |5.658855|4.958023|5.676281|8.960170|17.774838|8.920969|7.089407|4.731082|3.877559|3.964956|5.147988|10.377189|30.372229|5.443956|4.000398|5.809522|5.386018|3.102751|3.034476|6.333029|4.529337|3.121003|3.616739|2.997470|6.434184|5.969474|6.178425|130.350067|0.124036|0.107663|0.215854|0.500000| |6.981550|4.733356|3.804316|3.776539|4.667454|6.914870|8.852731|17.829469|8.959839|5.659006|5.010099|7.772967|24.346664|3.103845|2.488146|4.110341|3.099030|1.940813|1.830778|3.498267|2.912468|4.147974|4.606852|7.084491|18.522398|11.805362|11.844522|95.712774|0.243203|0.117741|0.087526|0.115474|0.500000| 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