Version2.0 2020-07-31T18:06:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1C(=c2ccccc2=[NH+]1)C(=O)[C@@H](C)S[C@@H]3NN=C(N3C)c4ccccc4F C38743576 RHF 6-31G(d) (6D,7F) C[C@H]1C(=c2ccccc2=[NH+]1)C(=O)[C@@H](C)S[C@@H]3NN=C(N3C)c4ccccc4F C01[X(C21H22F1N4O1S1)] 144 C1 468 C[C@H](C(=O)C1=c2ccccc2=[NH+][C@H]1C)S[C@@H]1NN=C(N1C)c1ccccc1F C[C@H](C(=O)C1=c2ccccc2=[NH+][C@H]1C)S[C@@H]1NN=C(N1C)c1ccccc1F C[C@@H](S[C@@H]1NN=C(N1C)c2ccccc2F)C(=O)C3=C4C=CC=CC4=[NH+][C@H]3C InChIKey=ZLQWYKKNUBTKKW-OSRJUQGESA-O InChI=1S/C21H21FN4OS/c1-12-18(15-9-5-7-11-17(15)23-12)19(27)13(2)28-21-25-24-20(26(21)3)14-8-4-6-10-16(14)22/h4-13,21,25H,1-3H3/p+1/t12-,13+,21+/m0/s1 InChI=1/C21H21FN4OS/c1-12-18(15-9-5-7-11-17(15)23-12)19(27)13(2)28-21-25-24-20(26(21)3)14-8-4-6-10-16(14)22/h4-13,21,25H,1-3H3/p+1/t12-,13+,21+/m0/s1/fC21H22FN4OS/h23H/q+1 C[C@H]1C(=c2ccccc2=[NH+]1)C(=O)[C@@H](C)S[C@@H]3NN=C(N3C)c4ccccc4F C01[X(C21H22F1N4O1S1)] 144 C01 468 C[C@H](C(=O)C1=c2ccccc2=[NH+][C@H]1C)S[C@@H]1NN=C(N1C)c1ccccc1F C[C@H](C(=O)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH][C@H]1C)S[C@@H]1NN=C(N1C)[C]1[CH][CH][CH][CH][C]1F C[C@@H]1N[C]2C=CC=CC2=C1C(=O)[C@@H](C)S[C@@H]3NN=C([C]4[CH][CH][CH][CH][C]4F)N3C InChIKey=LTHGBOZQHFEHSN-OSRJUQGESA-N InChI=1S/C21H22FN4OS/c1-12-18(15-9-5-7-11-17(15)23-12)19(27)13(2)28-21-25-24-20(26(21)3)14-8-4-6-10-16(14)22/h4-13,21,23,25H,1-3H3/t12-,13+,21+/m0/s1 InChI=1/C21H22FN4OS/c1-12-18(15-9-5-7-11-17(15)23-12)19(27)13(2)28-21-25-24-20(26(21)3)14-8-4-6-10-16(14)22/h4-13,21,23,25H,1-3H3/t12-,13+,21+/m0/s1 2854.1759321766 -1597.3848664 1-A 11232.8896 104 364 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.04106 -26.41940 -20.70627 -15.77948 -15.68907 -15.68156 -15.67513 -11.48846 -11.48214 -11.44683 -11.44055 -11.43541 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2267.02 2276.76 2295.26 2323.77 2341.84 2346.62 2348.68 2357.65 2361.82 2363.35 2377.21 2388.33 2405.70 2503.48 2554.44 2561.17 2619.27 2665.32 2743.02 2878.01 4615.20 4653.41 4656.94 4660.30 4706.71 4714.55 4727.60 4760.39 4764.24 4791.02 4794.82 4808.96 4867.99 4878.57 4887.38 4901.63 4902.81 4911.02 4912.84 4971.15 5545.31 5553.52 0.432048 0.456492 0.457436 0.375531 -1596.952818 -1596.928374 -1596.927430 -1597.009335 2.747107D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE C[C@H]1C(=c2ccccc2=[NH+]1)C(=O)[C@@H](C)S[C@@H]3NN=C(N3C)c4ccccc4F C38743576 RHF 6-31G(d) (6D,10F) C1 397.149837 |X|Y|Z| 86.266588 52.311416 32.471057 52.720377 23 6 7 16 18 4 1 |36.858105| |12.437505|36.858105| |8.828694|17.535146|0.500000| |7.399578|12.663730|0.252074|36.858105| |5.409240|8.147546|0.177045|14.102205|36.858105| |3.891249|5.047078|0.121550|7.396263|13.163427|36.858105| |3.286774|4.090688|0.100824|5.134135|7.951487|14.219639|36.858105| |3.331821|4.140206|0.101773|4.647346|6.855627|7.842494|13.142897|36.858105| |4.013404|5.179386|0.123844|5.292354|7.612834|6.593282|7.714340|14.089480|36.858105| |5.524574|8.324666|0.179175|8.446920|13.119057|7.628613|6.826553|8.078242|13.423759|36.858105| |7.666240|13.100585|0.254080|8.315285|8.437371|5.292003|4.668359|5.272311|7.740629|14.575795|53.358707| |6.721933|8.774703|0.204256|5.843437|5.914542|4.234963|3.962151|4.660623|6.849579|9.312448|25.990119|0.500000| |5.917043|7.360313|0.188330|12.566921|7.280694|5.657863|4.073125|3.547710|3.771872|5.076170|6.956577|0.113883|36.858105| |5.542197|6.670999|0.201021|8.319624|5.470527|4.401771|3.402281|3.072117|3.305422|4.308142|6.246165|0.106641|16.028269|73.516695| |4.494614|4.906220|0.123530|7.205239|5.665482|5.272949|3.866752|3.236650|3.266470|4.066121|5.302342|0.090642|12.551758|14.174985|36.858105| 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|2.854945|2.779362|0.070475|3.303080|3.096098|3.181450|2.727761|2.369509|2.314090|2.591316|3.378303|0.061965|3.823173|5.850892|5.369117|0.147071|5.246940|48.156429|13.278524|0.253137|53.358707| |2.543209|2.567370|0.066226|3.095732|2.972936|3.184767|2.746631|2.335543|2.233294|2.464813|3.159997|0.057933|3.607208|5.589945|5.058955|0.150029|5.257910|36.985472|8.278504|0.168440|18.630838|53.358707| |2.600838|2.698534|0.068924|3.343973|3.339982|3.763154|3.232653|2.659439|2.482378|2.713798|3.382994|0.061477|3.775681|5.680379|5.277279|0.174269|4.948860|36.975449|8.444709|0.171527|12.161079|20.615875|36.858105| |3.033653|3.143038|0.077747|3.989844|4.058613|4.581032|3.838076|3.121693|2.917642|3.229184|3.961661|0.071038|4.312517|6.175547|6.058583|0.204956|4.873239|48.474303|13.303955|0.251691|11.597319|11.639797|13.588788|53.358707| |2.834048|2.956179|0.072501|3.641234|3.962857|4.671549|4.223146|3.432069|3.104603|3.283475|3.918658|0.071017|3.616132|5.274893|4.487905|0.148497|3.638076|36.263188|7.687326|0.206090|7.521744|7.445306|7.613687|17.848821|36.858105| |2.269236|2.407497|0.062556|2.949865|3.038420|3.562440|3.175381|2.581018|2.352080|2.504500|3.083982|0.056461|3.254670|5.037289|4.204987|0.141667|4.079685|27.312268|5.165603|0.118603|7.285480|10.807736|12.888301|10.196366|6.064990|36.858105| |1.963211|2.053506|0.053939|2.433146|2.485959|2.835873|2.609315|2.193377|2.014973|2.117972|2.646925|0.049186|2.664190|4.254409|3.298982|0.104593|3.345408|22.116046|4.067008|0.098537|6.139957|8.809688|7.682980|7.006264|4.546738|13.671057|36.858105| |1.767340|1.864901|0.049485|2.182002|2.253875|2.585703|2.439318|2.065831|1.883434|1.949980|2.432513|0.045515|2.354406|3.823578|2.797490|0.088089|2.845539|18.430389|3.178867|0.079217|4.635442|6.046635|5.067857|5.296067|3.657922|7.883356|13.777344|36.858105| |1.777878|1.910875|0.050931|2.249808|2.365754|2.780466|2.657912|2.218918|1.991273|2.041708|2.516191|0.046976|2.398467|3.897014|2.787094|0.089415|2.786861|17.812974|2.948670|0.073591|4.111292|5.151497|4.461498|4.977928|3.531233|6.821896|7.947248|13.743742|36.858105| |1.992111|2.182774|0.057921|2.634798|2.822226|3.450292|3.261939|2.620969|2.312311|2.377968|2.878573|0.053120|2.797346|4.465638|3.264437|0.109180|3.164335|20.156092|3.284981|0.080647|4.393087|5.457094|5.023795|5.789691|4.102064|7.854695|6.870055|7.929864|13.754760|36.858105| |2.280522|2.495718|0.065246|3.104227|3.307711|4.098335|3.684720|2.884409|2.559577|2.692919|3.243324|0.059050|3.353225|5.183104|4.140345|0.146018|3.893745|25.249820|4.294376|0.101286|5.615464|7.259087|7.560623|8.280752|5.489717|13.766491|8.035305|6.954170|8.029657|13.854767|36.858105| |2.624792|2.966195|0.076786|3.864093|4.264617|5.714920|4.845095|3.545683|3.091609|3.298351|3.859668|0.068884|4.105985|6.117339|5.026817|0.194380|4.346763|28.840784|4.566876|0.106819|5.514709|6.562613|6.681692|8.896425|5.931184|8.101988|5.288672|4.666559|5.309305|8.185410|14.183796|97.533100| |17.612155|8.842393|0.214238|6.647038|4.697261|3.560366|2.974396|2.923853|3.374364|4.450286|7.609089|0.138028|6.424315|11.419899|4.885477|0.111800|4.060564|37.648109|3.491148|0.094030|4.116149|3.634810|2.670812|4.161822|2.765312|2.306855|2.002365|1.792978|1.790173|1.994289|2.290187|5.865298|0.500000| |17.583156|8.851868|0.212551|5.465298|4.412428|3.320708|2.923133|3.056064|3.729632|4.846737|9.443261|0.195414|4.531371|7.960218|3.593458|0.088926|3.029162|27.518175|2.854781|0.079310|3.367566|3.030394|2.267543|3.535403|2.469963|2.011359|1.766599|1.607048|1.618767|1.797930|2.025582|5.175710|0.302289|0.500000| |17.607761|8.781002|0.172911|6.735475|5.380270|3.982365|3.396798|3.442300|4.100329|5.479180|9.404845|0.169687|5.371463|8.359299|4.484979|0.110049|3.509493|39.057497|3.756858|0.106468|4.187258|3.647146|2.753814|4.498175|3.135529|2.365121|2.039309|1.820523|1.819313|2.035405|2.350438|6.067241|0.300015|0.299842|0.500000| |3.546939|4.390460|0.109097|6.501203|8.680007|17.796238|9.067387|5.587819|4.810962|5.484310|5.826053|0.097990|5.908676|8.053512|6.150373|0.238013|4.452776|34.016857|4.427361|0.107984|4.869389|5.048459|4.543866|7.428386|5.263472|4.355470|3.317871|2.986184|3.238112|4.174664|5.222045|18.470477|0.093854|0.083884|0.100528|0.500000| |2.796829|3.347333|0.084535|4.101046|5.627314|9.069385|17.755916|8.764340|5.590826|4.933352|5.031420|0.090161|3.503258|5.311890|3.477977|0.114780|2.839271|22.547402|3.144271|0.083060|3.601006|3.712514|3.261691|5.131450|4.274858|3.338953|2.755467|2.620475|2.918367|3.641616|4.007945|11.767183|0.071770|0.069947|0.080384|0.217161|0.500000| |2.842015|3.390310|0.085405|3.682266|4.944644|5.648286|8.786256|17.723254|9.099714|5.701424|5.725722|0.108851|2.960159|4.662825|2.760753|0.084118|2.295812|18.956060|2.522746|0.069412|2.922057|2.898855|2.415333|3.786804|3.108402|2.383941|2.062974|1.969527|2.124308|2.478887|2.662537|7.146158|0.070175|0.073966|0.081665|0.124181|0.215480|0.500000| |3.706827|4.537324|0.111879|4.298388|5.475846|4.807896|5.520267|8.951308|17.753372|8.751131|9.267875|0.194065|3.214171|5.166315|2.804239|0.080807|2.316320|19.744641|2.446321|0.068055|2.829200|2.720621|2.191758|3.454266|2.701330|2.083599|1.815841|1.708412|1.798089|2.055011|2.242601|5.934365|0.086397|0.100025|0.104764|0.105148|0.123149|0.216621|0.500000| |3.301758|3.606067|0.100370|4.576953|3.870483|3.794442|3.020298|2.581629|2.574654|3.043413|4.044837|0.072088|6.980333|12.468997|8.836147|0.210682|17.576722|35.786155|4.197609|0.095520|5.693160|6.029837|4.333524|5.659251|3.260061|3.872929|3.219513|2.826792|2.836959|3.250083|3.883919|9.824819|0.101589|0.078642|0.087395|0.122805|0.078824|0.063256|0.063216|0.500000| |3.753419|3.757011|0.102531|4.488724|3.607080|3.342066|2.708638|2.397118|2.456344|2.939758|4.069337|0.073274|6.856204|12.459652|8.799585|0.173057|17.613138|44.661372|4.668359|0.107342|6.481518|6.103211|4.073349|5.553163|3.173562|3.387198|2.894322|2.495831|2.425380|2.689025|3.204362|7.873541|0.123012|0.088147|0.099943|0.102622|0.069809|0.058895|0.061173|0.301643|0.500000| |3.110415|3.206622|0.085301|3.994558|3.498418|3.517351|2.858784|2.441481|2.409961|2.795268|3.688707|0.066417|5.532306|8.859323|8.849002|0.214303|17.624398|44.117035|5.836316|0.123237|8.871444|9.590762|6.085883|7.395978|3.865914|4.808885|3.937478|3.233050|3.072385|3.429054|4.306241|10.197706|0.095357|0.073959|0.086376|0.114474|0.075774|0.060409|0.059475|0.301848|0.300474|0.500000| |2.912272|2.781805|0.071316|3.244759|2.949305|2.943321|2.517143|2.219993|2.202139|2.491244|3.316486|0.061092|3.869724|6.085930|5.360014|0.136688|5.687455|47.679162|9.133147|0.197154|26.021151|13.022145|6.466776|8.386878|4.365210|4.417078|3.867034|3.037282|2.722209|2.886439|3.573081|7.994561|0.087885|0.070214|0.086075|0.090711|0.067197|0.055853|0.055328|0.122141|0.152451|0.198358|0.500000| |2.587523|2.767870|0.068954|3.412543|3.826970|4.800217|4.520372|3.544172|3.087695|3.178483|3.727466|0.067759|3.371023|4.992540|4.068659|0.138815|3.389214|29.854160|5.639219|0.146228|6.177613|6.646402|6.994227|12.460471|17.656790|6.764429|4.953152|4.108935|4.120016|4.984023|6.756365|16.276806|0.069905|0.063357|0.077858|0.154598|0.135019|0.090504|0.074399|0.087352|0.081355|0.099764|0.103264|0.500000| |2.570461|2.612737|0.064595|3.090005|3.296198|3.727434|3.494202|2.980403|2.736052|2.851379|3.480998|0.064287|3.077644|4.618840|3.730968|0.116907|3.173581|31.289798|6.791054|0.205339|7.276999|6.991436|6.512845|12.247497|17.530742|5.316084|4.382666|3.532321|3.298631|3.633677|4.581473|10.327480|0.069945|0.063207|0.079386|0.112563|0.098861|0.076798|0.067719|0.079082|0.079050|0.094804|0.117060|0.300410|0.500000| |3.189586|3.342019|0.079899|4.129244|4.653044|5.426615|4.914586|4.023898|3.650881|3.868609|4.521446|0.081191|3.868701|5.543324|4.575921|0.148355|3.534983|38.551149|6.961015|0.200960|6.496536|6.074241|5.657365|12.494978|17.602750|4.668138|3.649037|3.069830|3.039277|3.545741|4.525821|11.794773|0.084349|0.076570|0.100317|0.159087|0.132367|0.099159|0.086946|0.088064|0.086979|0.100120|0.110224|0.302342|0.299940|0.500000| |1.913184|1.966524|0.051609|2.297120|2.313297|2.572905|2.367042|2.028365|1.888982|1.993086|2.522567|0.047128|2.524273|4.059420|3.128397|0.095910|3.221927|21.814269|4.112390|0.101132|6.627926|9.564439|7.178545|6.629174|4.251354|8.959826|17.753661|8.913301|5.647992|4.953346|5.700350|9.588739|0.054532|0.047956|0.055446|0.081938|0.068448|0.053063|0.047639|0.084435|0.079188|0.106798|0.115920|0.121544|0.119358|0.095517|0.500000| |1.619128|1.693904|0.045135|1.950285|2.002250|2.257982|2.149830|1.855799|1.705346|1.758778|2.213795|0.041737|2.096755|3.446950|2.452901|0.075474|2.521799|16.430819|2.798612|0.071050|4.138772|5.221754|4.132317|4.473612|3.127104|5.627013|8.938674|17.741401|8.908288|5.642836|4.995914|8.313159|0.045703|0.041198|0.046283|0.071016|0.063789|0.049502|0.043367|0.069571|0.062672|0.079133|0.076649|0.095208|0.086088|0.074290|0.215026|0.500000| |1.633581|1.756294|0.047129|2.038185|2.146252|2.498809|2.431133|2.063704|1.853800|1.882536|2.328890|0.043791|2.152772|3.543963|2.440386|0.076966|2.449933|15.667091|2.529608|0.064129|3.516684|4.261184|3.564704|4.139872|2.988059|4.926658|5.649387|8.905975|17.733407|8.941185|5.691394|9.623236|0.045595|0.041655|0.046236|0.079154|0.074394|0.055505|0.046888|0.069921|0.060145|0.073844|0.065727|0.095516|0.078545|0.073291|0.124104|0.214420|0.500000| 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