Version2.1 2021-01-06T19:44:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 22-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCNC(=O)NC(=O)CSc1nnc(n1c2ccccc2C(F)(F)F)c3cccc(c3)Cl C09023439 RHF 6-31G(d) (6D,7F) C=CCNC(=O)NC(=O)CSc1nnc(n1c2ccccc2C(F)(F)F)c3cccc(c3)Cl C01[X(C21H17Cl1F3N5O2S1)] 144 C1 537 C=CCNC(=O)NC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1cccc(c1)Cl C=CCNC(=O)NC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1cccc(c1)Cl FC(F)(F)c1ccccc1n2c(SCC(=O)NC(=O)NCC=C)nnc2c3cccc(Cl)c3 InChIKey=CZKOYBYJMXQXSU-UHFFFAOYSA-N InChI=1S/C21H17ClF3N5O2S/c1-2-10-26-19(32)27-17(31)12-33-20-29-28-18(13-6-5-7-14(22)11-13)30(20)16-9-4-3-8-15(16)21(23,24)25/h2-9,11H,1,10,12H2,(H2,26,27,31,32) InChI=1/C21H17ClF3N5O2S/c1-2-10-26-19(32)27-17(31)12-33-20-29-28-18(13-6-5-7-14(22)11-13)30(20)16-9-4-3-8-15(16)21(23,24)25/h2-9,11H,1,10,12H2,(H2,26,27,31,32)/f/h26-27H C=CCNC(=O)NC(=O)CSc1nnc(n1c2ccccc2C(F)(F)F)c3cccc(c3)Cl C01[X(C21H17Cl1F3N5O2S1)] 144 C01 537 C=CCNC(=O)NC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1cccc(c1)Cl C=CCNC(=O)NC(=O)CS[C]1[N][N]=C(N1[C]1[CH][CH][CH][CH][C]1C(F)(F)F)[C]1[CH][CH][CH][C]([CH]1)Cl FC(F)(F)[C]1[CH][CH][CH][CH][C]1N2[C]([N]N=C2[C]3[CH][CH][CH][C](Cl)[CH]3)SCC(=O)NC(=O)NCC=C InChIKey=CZKOYBYJMXQXSU-UHFFFAOYSA-N InChI=1S/C21H17ClF3N5O2S/c1-2-10-26-19(32)27-17(31)12-33-20-29-28-18(13-6-5-7-14(22)11-13)30(20)16-9-4-3-8-15(16)21(23,24)25/h2-9,11H,1,10,12H2,(H2,26,27,31,32) InChI=1/C21H17ClF3N5O2S/c1-2-10-26-19(32)27-17(31)12-33-20-29-28-18(13-6-5-7-14(22)11-13)30(20)16-9-4-3-8-15(16)21(23,24)25/h2-9,11H,1,10,12H2,(H2,26,27,31,32)/f/h26-27H 3630.9942512623 -2382.4191838 1-A 25271.4604 127 410 537 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83224 -91.97409 -26.35079 -26.34600 -26.34546 -20.55691 -20.53522 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3314.4411 3328.4193 3344.7148 3379.4371 3379.6144 3390.8206 3402.8860 3404.9331 3411.9558 3416.6071 3425.8076 3430.4355 3845.8088 3864.7200 7.7842 6.8271 6.7584 7.3892 14.6432 4.7306 5.9200 5.9154 7.5691 6.6349 4.4342 4.1237 6.5990 7.7534 4.4734 4.1921 5.0660 5.2193 8.1851 6.7873 5.2963 5.4185 7.7105 5.7658 5.3632 6.4747 8.2448 8.1931 11.1427 5.1569 7.4311 4.7078 4.1956 5.4518 11.1905 1.7975 5.0451 3.7525 6.1142 6.5703 1.6345 7.6107 7.0343 1.3846 5.7116 1.9800 9.8688 4.9542 5.4113 3.5740 7.1518 4.6931 2.2317 2.8492 5.7621 10.3592 6.2307 6.5358 7.9130 7.7702 5.7913 3.1477 1.6018 4.9052 1.5050 1.4687 1.4330 1.4544 2.0008 2.8302 1.3813 4.1418 7.7966 5.9330 1.3312 1.5170 6.2477 1.3479 1.5844 3.8835 1.3582 1.8182 4.7988 2.7733 2.3311 4.4305 2.3776 3.0138 2.8973 1.8329 1.7915 3.9845 2.1384 1.1196 1.3546 1.5744 2.0628 12.4080 2.7111 1.2326 6.2144 2.3178 1.2871 1.5720 3.4452 3.3349 1.7076 1.3918 4.7680 2.9839 1.2003 1.1020 2.4469 1.1279 2.2994 3.0600 1.5765 9.2336 1.9498 8.3027 6.1846 6.2617 5.8508 5.9676 4.2816 7.7195 11.8214 1.0704 1.0597 1.0957 1.1066 1.0617 1.0945 1.0889 1.0901 1.0934 1.0979 1.0951 1.1163 1.0955 1.0944 1.0925 1.0780 1.0785 0.0003 0.0011 0.0017 0.0028 0.0127 0.0045 0.0071 0.0074 0.0132 0.0152 0.0125 0.0159 0.0286 0.0438 0.0303 0.0371 0.0521 0.0743 0.1414 0.1346 0.1471 0.1544 0.2654 0.2013 0.2245 0.3363 0.4704 0.5107 0.8389 0.4177 0.6363 0.4154 0.4180 0.5548 1.3198 0.2312 0.6914 0.5277 0.9317 1.0907 0.2770 1.3548 1.3183 0.2664 1.2782 0.4605 2.4089 1.2622 1.4861 0.9969 2.1057 1.4831 0.7105 0.9694 2.0139 3.6911 2.4442 2.6921 3.3292 3.3507 2.5278 1.3999 0.7264 2.3246 0.7242 0.8689 0.8661 0.8907 1.2290 1.7803 0.8974 2.7387 5.3914 4.1548 0.9373 1.0845 4.5219 0.9990 1.1933 2.9605 1.0389 1.4313 3.9160 2.3106 1.9516 3.7627 2.0716 2.6369 2.5793 1.6459 1.6863 3.7623 2.0713 1.1236 1.3905 1.6290 2.1977 13.5291 3.0144 1.3976 7.1836 2.7922 1.5607 1.9444 4.3928 4.2795 2.2225 1.8656 6.6806 4.3414 1.8087 1.6668 3.8203 1.8213 3.7147 5.1046 2.6408 15.5085 3.3362 14.8969 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2218.75 2260.96 2301.02 2305.27 2342.08 2381.91 2382.45 2420.97 2425.95 2429.22 2451.91 2510.77 2559.93 2569.25 2609.67 2611.92 2707.33 2856.45 2964.91 4634.23 4694.00 4750.82 4768.74 4788.85 4812.30 4862.26 4862.51 4878.63 4895.99 4898.94 4909.04 4915.74 4928.97 4935.63 5533.26 5560.47 0.390075 0.419104 0.420048 0.322734 -2382.029108 -2382.000080 -2381.999136 -2382.096450 3.263928D-04 MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE C=CCNC(=O)NC(=O)CSc1nnc(n1c2ccccc2C(F)(F)F)c3cccc(c3)Cl C09023439 RHF 6-31G(d) (6D,10F) C1 495.074359 |X|Y|Z| 53.586568 38.311363 144.679538 66.721155 17 6 7 14 3 |36.858105| |14.452442|36.858105| |7.633674|12.679295|36.858105| |5.474970|7.869093|13.085998|53.358707| |3.996501|5.171131|7.804830|18.974425|36.858105| |3.620275|4.550158|6.868972|11.476592|16.038585|73.516695| |3.325681|4.067164|5.211973|11.329453|13.590373|14.785448|53.358707| |2.697068|3.160300|3.890894|7.174024|7.659266|11.657813|18.748410|36.858105| |2.504774|2.892801|3.603489|6.163735|6.545653|11.838096|11.366509|16.079145|73.516695| |2.382145|2.727495|3.148497|5.578242|5.069894|7.781653|10.794499|12.540430|14.208597|36.858105| |1.969361|2.199024|2.505268|4.135179|3.658465|6.132619|6.506904|6.996156|11.841843|10.516962|388.023441| |1.805897|1.989577|2.187962|3.558199|2.965607|4.880088|5.115772|4.694630|7.532564|7.136683|77.064269|36.858105| |1.867036|2.053558|2.218750|3.635112|2.940760|4.717822|5.103918|4.364745|6.669990|6.684034|49.710217|14.881510|53.358707| |1.670347|1.813035|1.926811|3.075384|2.434431|3.966622|4.033952|3.327919|5.293142|4.524094|35.143001|8.931921|19.019874|53.358707| |1.543536|1.669654|1.785550|2.811172|2.248585|3.739981|3.657899|3.081753|5.091119|4.028368|35.083913|8.830367|12.074958|20.251809|36.858105| |1.599080|1.741532|1.895324|3.001021|2.462155|4.138569|4.049788|3.580703|6.043809|4.759491|49.354301|13.940726|11.904230|11.923242|13.804519|53.358707| |1.491409|1.618602|1.771078|2.757891|2.278551|3.925272|3.643147|3.239204|5.755894|3.974090|42.856229|7.659082|7.306851|7.261749|7.462882|18.152089|36.858105| |1.455019|1.566571|1.720791|2.656450|2.191011|3.801754|3.454789|3.061693|5.582977|3.591042|37.732198|5.828823|5.955786|5.843946|5.514678|10.744416|13.783021|36.858105| |1.356369|1.454541|1.597906|2.428213|1.999283|3.529890|3.072338|2.684322|5.024294|2.991985|29.594886|4.192370|4.557637|4.490384|4.033545|7.020538|7.931115|13.740466|36.858105| |1.300009|1.397853|1.531375|2.311730|1.903073|3.391013|2.892325|2.505372|4.704077|2.758246|26.537623|3.731874|4.133505|4.099925|3.652496|6.177215|6.877851|7.960796|13.801244|36.858105| |1.326665|1.435563|1.567910|2.379938|1.961880|3.482290|3.003790|2.603751|4.814426|2.924972|28.205971|4.107146|4.517240|4.509780|4.080491|6.975578|7.950301|6.896711|7.948232|13.736042|36.858105| 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|1.221297|1.296609|1.349240|2.047169|1.583802|2.674579|2.436371|1.935982|3.271302|2.280695|17.925863|3.244810|4.637881|6.064884|5.095669|5.285401|3.510344|3.080180|2.703705|2.637336|2.889213|3.357391|3.496286|6.836884|10.078227|7.071977|7.926409|13.791330|36.858105| |1.158067|1.224580|1.278932|1.928816|1.496264|2.544818|2.285495|1.825355|3.126445|2.118474|16.972735|2.983929|4.109030|5.133450|4.467822|4.945844|3.482534|3.186404|2.864064|2.782545|2.968740|3.325831|3.287596|6.547703|9.069193|6.478491|6.836668|7.923510|13.742965|36.858105| |1.188933|1.258598|1.325486|2.004838|1.568498|2.675237|2.406736|1.949802|3.367634|2.269634|18.792649|3.319745|4.408635|5.441236|5.055586|5.762619|4.215582|3.962708|3.519464|3.328270|3.467435|3.878135|3.585516|6.986490|9.557022|6.916802|7.958879|6.915770|8.000594|13.800198|36.858105| |1.294274|1.378153|1.462552|2.236734|1.766693|3.000411|2.753455|2.268695|3.902039|2.707795|23.214361|4.347534|5.625915|7.176360|7.580725|8.245828|5.831586|5.252985|4.275589|3.885900|4.096277|4.910950|4.339865|7.941341|11.492553|8.348397|13.720168|7.930806|6.877874|7.902903|13.775380|36.858105| |1.103051|1.160984|1.224192|1.832927|1.432776|2.465441|2.169037|1.752948|3.074577|1.987218|16.453837|2.737401|3.563058|4.127971|3.655557|4.570810|3.558464|3.629327|3.472119|3.279287|3.220076|3.336387|2.979731|6.067701|7.432967|5.780957|4.768920|4.234186|4.774047|7.039712|10.919691|7.052696|448.794386| |17.691502|9.086807|6.920165|6.830821|3.825622|6.283362|4.338424|2.630963|4.410093|2.308825|13.754421|1.763734|2.464493|2.208286|1.507777|2.133680|1.469899|1.446679|1.353100|1.291713|1.309018|1.393068|1.392079|2.951556|3.015145|3.423337|1.354241|1.301979|1.192356|1.136591|1.171527|1.274837|8.773329|0.500000| |17.717629|9.102123|5.477050|5.948175|3.349849|5.431910|3.949509|2.402735|3.963572|2.174507|12.918848|1.692685|2.397455|2.167340|1.469755|2.054756|1.406492|1.369087|1.277538|1.227573|1.255098|1.341528|1.357927|2.886531|2.966031|3.346254|1.326493|1.290369|1.183840|1.120836|1.145002|1.240180|8.526990|0.289164|0.500000| |9.163958|17.668815|8.673805|9.454525|4.830313|7.521515|5.392643|3.091310|4.967747|2.725699|15.547057|2.001508|2.834360|2.508515|1.689132|2.384317|1.620649|1.553483|1.439429|1.390855|1.439576|1.553742|1.591969|3.375751|3.448151|4.004699|1.500500|1.456336|1.319967|1.239714|1.267504|1.386220|9.337850|0.173523|0.218535|0.500000| |5.956022|8.914860|17.626186|12.630149|7.390518|13.551748|6.615730|3.780985|6.409235|3.030589|17.489948|2.128608|2.905088|2.530727|1.737952|2.525526|1.750685|1.695475|1.586167|1.533591|1.575655|1.682833|1.699816|3.619734|3.598075|4.290428|1.532142|1.460269|1.320489|1.253099|1.298342|1.430226|9.643495|0.150994|0.128963|0.207998|0.500000| |7.248011|8.898766|17.544587|12.298481|6.642770|11.139073|6.357727|3.661480|6.216158|2.959087|17.174906|2.100156|2.875477|2.510081|1.721427|2.494205|1.725194|1.697037|1.583736|1.509830|1.530871|1.632401|1.622597|3.427479|3.453277|4.044652|1.519593|1.440465|1.305210|1.245135|1.295868|1.427867|9.675904|0.217384|0.142976|0.171869|0.303087|0.500000| |5.513298|7.253043|9.127044|26.018113|9.403562|10.975242|10.674314|5.057709|7.493087|4.170513|21.639873|2.681767|3.802938|3.213671|2.131156|3.062970|2.041569|1.969983|1.785327|1.685974|1.731649|1.898241|1.904842|3.933582|4.088292|4.842428|1.834665|1.739029|1.546888|1.453938|1.509619|1.686162|11.044435|0.141303|0.124614|0.178995|0.180904|0.207905|0.500000| 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