Version2.4 2021-04-30T16:05:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)c1nnc(s1)NC(=O)N2CCNC(=O)C2 C48697127 RHF 6-31G(d) (6D,7F) CC(C)(C)c1nnc(s1)NC(=O)N2CCNC(=O)C2 C01[X(C11H17N5O2S1)] 102 C1 323 O=C1NCCN(C1)C(=O)Nc1nnc(s1)C(C)(C)C O=C1NCCN(C1)C(=O)Nc1nnc(s1)C(C)(C)C CC(C)(C)c1sc(NC(=O)N2CCNC(=O)C2)nn1 InChIKey=WUJYINCFHNEDMW-UHFFFAOYSA-N InChI=1S/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18) InChI=1/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18)/f/h12-13H CC(C)(C)c1nnc(s1)NC(=O)N2CCNC(=O)C2 C01[X(C11H17N5O2S1)] 102 C01 323 O=C1NCCN(C1)C(=O)Nc1nnc(s1)C(C)(C)C O=C(N1CC[NH][C](=O)C1)N[C]1=NN=C(S1)C(C)(C)C CC(C)(C)c1sc(NC(=O)N2CCNC(=O)C2)nn1 InChIKey=WUJYINCFHNEDMW-UHFFFAOYSA-N InChI=1S/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18) InChI=1/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18)/f/h12-13H 1584.8078935093 -1245.9443882 1-A 8647.0998 75 248 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98550 -20.54403 -20.53630 -15.63054 -15.61734 -15.60568 -15.59039 -15.58453 -11.40883 -11.37024 -11.35358 -11.30211 -11.29906 -11.29278 -11.28688 -11.25814 -11.22142 -11.22138 -11.20941 -8.99620 -6.67836 -6.67752 -6.67567 -1.43899 -1.41010 -1.37137 -1.30030 -1.27630 -1.24414 -1.14355 -1.08535 -1.06012 -1.05204 -1.00500 -0.94469 -0.93844 -0.92237 -0.86707 -0.83075 -0.80915 -0.78969 -0.77531 -0.74115 -0.71512 -0.69936 -0.68532 -0.67264 -0.66012 -0.64829 -0.63885 -0.62244 -0.61840 -0.60499 -0.60067 -0.59546 -0.58922 -0.57444 -0.56450 -0.55076 -0.54832 -0.53662 -0.53303 -0.52150 -0.50428 -0.48909 -0.47658 -0.47136 -0.46799 -0.44049 -0.43690 -0.41343 -0.40996 -0.39910 -0.39109 -0.34626 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13130 0.17374 0.17955 0.19772 0.20686 0.22801 0.23375 0.23941 0.25304 0.25822 0.27520 0.27839 0.28650 0.30277 0.30588 0.30789 0.30968 0.31577 0.32049 0.32749 0.33717 0.34261 0.35845 0.36036 0.36560 0.36920 0.38015 0.38661 0.39327 0.40196 0.41230 0.41499 0.43571 0.43965 0.47953 0.48429 0.50817 0.53882 0.53945 0.58565 0.59608 0.61518 0.63239 0.65416 0.68617 0.69423 0.70003 0.70945 0.72123 0.72987 0.74618 0.75431 0.76486 0.78277 0.78724 0.79320 0.81469 0.82849 0.83741 0.84426 0.85605 0.86017 0.87595 0.90023 0.90784 0.91680 0.92117 0.93399 0.94403 0.94680 0.95469 0.95900 0.97209 0.97759 0.99239 0.99848 1.02261 1.03595 1.05116 1.05726 1.06563 1.07417 1.08207 1.08574 1.08919 1.10287 1.10829 1.11444 1.11864 1.13675 1.14024 1.15185 1.15460 1.15862 1.16054 1.17302 1.17766 1.18548 1.18811 1.19411 1.20483 1.20705 1.21446 1.22201 1.23364 1.23650 1.25410 1.26274 1.26658 1.27285 1.28516 1.28758 1.30693 1.31294 1.33920 1.34796 1.35969 1.36974 1.39374 1.42413 1.44518 1.49545 1.50938 1.51243 1.55203 1.57352 1.58005 1.59178 1.61417 1.63825 1.64698 1.66353 1.66481 1.67771 1.69691 1.71794 1.75024 1.75465 1.78771 1.80127 1.82593 1.84188 1.86923 1.90748 1.91079 1.93703 1.94722 1.97623 2.00867 2.01215 2.02187 2.04167 2.05424 2.07166 2.09403 2.11437 2.12345 2.13165 2.14638 2.16928 2.17316 2.17399 2.17691 2.19357 2.20788 2.22205 2.22473 2.25554 2.28397 2.28861 2.30395 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6 6 6 7 7 6 16 7 6 8 7 6 6 7 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1590.5424 13835.8823 14904.9676 0.99999 0.00411 0.00074 -0.00411 0.99998 -0.00488 -0.00076 0.00487 0.99999 1 0.05446 0.00626 0.00581 1.13467 0.13044 0.12108 20.97 31.28 59.05 89.53 109.23 124.67 168.60 200.49 217.49 251.67 303.28 353.42 391.29 413.83 437.32 459.64 483.33 507.14 538.59 563.94 591.56 644.99 696.43 700.43 743.86 746.88 780.32 810.60 877.31 990.01 992.50 1019.75 1029.87 1040.03 1109.92 1147.56 1215.50 1228.60 1280.32 1299.52 1401.76 1462.79 1475.16 1487.84 1523.41 1560.75 1601.58 1639.89 1655.92 1687.27 1721.81 1734.66 1775.22 1821.60 1922.24 1945.27 1966.84 1985.98 2001.45 2045.02 2058.61 2106.14 2123.51 2155.10 2217.53 2231.87 2238.18 2242.23 2260.40 2284.75 2341.18 2345.85 2346.61 2347.67 2366.97 2372.58 2375.38 2382.44 2390.77 2401.83 2410.31 2518.77 2557.52 2769.63 2837.76 4605.02 4609.61 4615.00 4624.35 4631.19 4633.82 4700.85 4710.50 4712.30 4713.56 4715.25 4729.28 4738.55 4758.42 4848.80 5546.70 5608.79 0.315530 0.333528 0.334472 0.266705 -1245.628859 -1245.610861 -1245.609916 -1245.677684 2.272950D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC(C)(C)c1nnc(s1)NC(=O)N2CCNC(=O)C2 C48697127 RHF 6-31G(d) (6D,10F) C1 283.110297 |X|Y|Z| 86.891570 16.172939 28.902735 34.374404 13 6 7 16 7 5 1 |36.858105| |12.414842|36.858105| |7.592389|12.372755|36.858105| |7.592332|12.372830|7.567819|36.858105| |7.646702|12.535327|7.623911|7.624341|36.858105| |6.879836|7.720231|5.438587|5.436581|15.004681|53.358707| |4.608091|5.194639|4.190473|4.190255|8.617742|18.987544|53.358707| |4.013231|4.916325|4.184796|4.185409|8.035345|11.811940|20.381105|36.858105| |4.565562|6.622354|5.730372|5.729842|10.855122|10.218811|10.210888|11.007229|388.023441| |3.112025|3.636022|3.269436|3.271011|5.084348|7.424972|11.318583|13.790288|48.761552|53.358707| |2.690065|3.178538|2.977406|2.975707|4.136241|5.592331|7.254664|7.801149|42.344739|18.908164|36.858105| |2.736067|3.345715|3.210867|3.198346|4.248266|5.357446|6.406253|6.843983|48.048125|11.571776|15.837661|73.516695| |2.279220|2.599453|2.459969|2.464520|3.224795|4.469261|5.629291|5.244950|29.707531|11.170351|13.967145|15.006579|53.358707| |2.012022|2.291565|2.225145|2.208323|2.728472|3.682190|4.374821|3.929108|24.843376|7.113815|7.887538|12.430481|17.831005|36.858105| |1.796986|2.010166|1.932658|1.971887|2.343488|3.191642|3.726793|3.202026|20.414743|5.530810|5.326269|8.560927|10.714993|12.575915|36.858105| |1.730486|1.899001|1.813135|1.843101|2.216590|3.095688|3.653122|3.034032|18.606255|5.270356|4.634859|7.027533|9.366553|7.875400|13.143358|53.358707| |1.846149|2.009159|1.900037|1.919762|2.383980|3.411232|4.138004|3.386488|19.705565|6.095637|5.030969|7.122977|10.350894|6.739070|7.671099|19.277431|36.858105| |1.744575|1.865540|1.760524|1.777578|2.189949|3.177219|3.813237|3.001774|17.489532|5.166843|3.977998|5.801362|7.213715|4.751660|5.314801|11.569561|15.891343|73.516695| |2.153171|2.376371|2.230600|2.229559|2.921935|4.227445|5.395971|4.591415|24.839120|9.335991|7.671728|9.436954|17.867112|7.726012|6.549341|10.530428|12.501425|14.441264|36.858105| |17.596687|8.753396|6.906958|5.497177|6.935608|9.543750|6.453474|3.995114|30.534174|4.250693|2.668346|4.754648|3.098037|2.002978|1.780379|2.353450|1.859714|3.140977|2.177448|0.500000| |17.596536|8.753369|5.497182|6.906644|6.936029|9.540227|6.453418|3.995579|30.533435|4.252072|2.667531|4.745728|3.101480|1.994430|1.801433|2.377823|1.872519|3.162213|2.176807|0.302620|0.500000| |17.546206|8.849849|6.975966|6.976156|5.549109|6.740952|4.977454|3.307583|27.066830|3.631486|2.370467|4.329138|2.776350|1.832109|1.650225|2.158983|1.677178|2.826140|1.926818|0.300672|0.300671|0.500000| |6.982117|8.802303|17.553507|6.902535|5.533009|5.889842|4.679355|3.399123|31.254093|3.761302|2.557302|4.884041|2.946067|1.986721|1.751721|2.243125|1.716516|2.846836|1.980893|0.172213|0.141855|0.211661|0.500000| |5.487927|8.696128|17.552999|6.889591|6.850705|6.585548|5.458286|4.273703|45.450486|4.623932|3.199244|6.364222|3.552915|2.390999|2.053560|2.582036|1.967037|3.205683|2.312398|0.140316|0.122318|0.142029|0.301974|0.500000| |6.889728|8.744863|17.560013|5.487690|6.950686|7.484347|5.848551|4.185867|37.501435|4.488381|2.965159|5.574785|3.358510|2.224087|1.919505|2.473456|1.920248|3.177322|2.265230|0.205789|0.140596|0.170801|0.301172|0.301301|0.500000| |6.889509|8.744762|5.487650|17.559896|6.951189|7.479441|5.847979|4.186916|37.496473|4.492162|2.962288|5.539355|3.369267|2.195497|1.986898|2.545227|1.955608|3.232377|2.263362|0.140591|0.205773|0.170804|0.140738|0.140509|0.122499|0.500000| |5.487936|8.696307|6.889772|17.552852|6.851092|6.583612|5.458035|4.274385|45.445621|4.626397|3.197101|6.332806|3.560477|2.369742|2.101822|2.629856|1.989410|3.238969|2.311216|0.122319|0.140312|0.142032|0.170410|0.205962|0.140512|0.301297|0.500000| |6.981979|8.802204|6.902432|17.553567|5.533147|5.888420|4.679178|3.399452|31.252319|3.762615|2.556208|4.869852|2.950353|1.974527|1.781256|2.274125|1.731256|2.869967|1.980151|0.141855|0.172203|0.211665|0.206866|0.170405|0.140738|0.301173|0.301976|0.500000| |2.934257|3.281324|2.942911|2.939730|4.444670|6.926375|10.826693|9.580248|37.413476|26.080532|9.159638|10.789686|10.233184|4.806968|3.927648|5.421192|4.906212|7.611808|7.867475|0.083063|0.083000|0.070069|0.070205|0.083050|0.083584|0.083422|0.082955|0.070148|0.500000| |1.924886|2.172980|2.146082|2.065832|2.560910|3.472864|4.087788|3.583035|22.759349|6.288534|6.334649|10.192509|12.388294|17.512634|8.887742|9.533575|6.261426|8.246683|6.905681|0.053791|0.052626|0.048870|0.053391|0.063902|0.060380|0.056565|0.061127|0.051746|0.121481|0.500000| |2.065911|2.394707|2.346977|2.336296|2.827804|3.709852|4.307863|3.945851|26.651276|6.771629|7.728073|14.957153|12.557082|17.707443|8.877458|7.726932|4.937775|6.704267|5.661397|0.056625|0.056490|0.052462|0.058150|0.071279|0.064455|0.063965|0.070884|0.057936|0.120809|0.301092|0.500000| |1.658879|1.849365|1.800771|1.821073|2.117382|2.860519|3.270570|2.771248|18.227267|4.594969|4.281009|7.274399|7.725416|8.905684|17.589484|12.549352|5.791616|7.911179|4.927189|0.045679|0.045976|0.042673|0.045701|0.053304|0.049708|0.050669|0.054003|0.046137|0.090462|0.218488|0.209375|0.500000| |1.826966|2.050881|1.948541|2.045708|2.385091|3.228231|3.743720|3.223178|20.845167|5.465328|5.195567|8.583969|9.487525|8.888213|17.545714|12.341550|6.301183|8.310173|5.692711|0.049787|0.051202|0.046642|0.049165|0.057540|0.053152|0.057770|0.060889|0.051196|0.106313|0.174178|0.217942|0.301235|0.500000| |1.594049|1.733250|1.657572|1.691498|1.994472|2.786379|3.234746|2.633237|16.417268|4.412360|3.738245|5.855641|6.893688|5.721864|8.962299|26.007112|9.628153|13.983164|5.693851|0.044225|0.044799|0.040842|0.042187|0.047986|0.046112|0.047773|0.049079|0.042921|0.093057|0.149155|0.125923|0.222536|0.201739|0.500000| 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