Version2.4 2021-05-20T03:24:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ncc1C(F)(F)F)N2CCC(CC2)C(=O)Nc3nc(cs3)CC(=O)[O-] C12941110 RHF 6-31G(d) (6D,7F) c1cc(ncc1C(F)(F)F)N2CCC(CC2)C(=O)Nc3nc(cs3)CC(=O)[O-] C01[X(C17H16F3N4O3S1)] 126 C1 456 [O-]C(=O)Cc1csc(n1)NC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F [O-]C(=O)Cc1csc(n1)NC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F [O-]C(=O)Cc1csc(NC(=O)C2CCN(CC2)c3ccc(cn3)C(F)(F)F)n1 InChIKey=KURNANZXKOCHQW-UHFFFAOYSA-M InChI=1S/C17H17F3N4O3S/c18-17(19,20)11-1-2-13(21-8-11)24-5-3-10(4-6-24)15(27)23-16-22-12(9-28-16)7-14(25)26/h1-2,8-10H,3-7H2,(H,25,26)(H,22,23,27)/p-1 InChI=1/C17H17F3N4O3S/c18-17(19,20)11-1-2-13(21-8-11)24-5-3-10(4-6-24)15(27)23-16-22-12(9-28-16)7-14(25)26/h1-2,8-10H,3-7H2,(H,25,26)(H,22,23,27)/p-1/fC17H16F3N4O3S/h23H/q-1 c1cc(ncc1C(F)(F)F)N2CCC(CC2)C(=O)Nc3nc(cs3)CC(=O)[O-] C01[X(C17H16F3N4O3S1)] 126 C01 456 [O-]C(=O)Cc1csc(n1)NC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F O=C([C@@H]1CC[N@](CC1)[C]1[CH][CH][C]([CH][N]1)C(F)(F)F)N[C]1SC=C(N=1)C[C]([O])=O [O]C(=O)Cc1csc(NC(=O)C2CCN(CC2)[C]3[CH][CH][C]([CH][N]3)C(F)(F)F)n1 InChIKey=ILRZHQTXFLUWHC-UHFFFAOYSA-N InChI=1S/C17H16F3N4O3S/c18-17(19,20)11-1-2-13(21-8-11)24-5-3-10(4-6-24)15(27)23-16-22-12(9-28-16)7-14(25)26/h1-2,8-10H,3-7H2,(H,22,23,27) InChI=1/C17H16F3N4O3S/c18-17(19,20)11-1-2-13(21-8-11)24-5-3-10(4-6-24)15(27)23-16-22-12(9-28-16)7-14(25)26/h1-2,8-10H,3-7H2,(H,22,23,27)/f/h23H 2571.2068141575 -1791.3611959 1-A 26157.8990 107 349 456 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.86738 -26.29841 -26.29104 -26.29020 -20.46496 -20.28653 -20.28279 -15.53735 -15.53335 -15.51555 -15.44778 -11.46141 -11.28799 -11.28624 -11.24686 -11.24098 -11.22994 -11.22140 -11.20460 -11.20310 -11.19943 -11.18854 -11.17898 -11.17354 -11.14392 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4959.99 5572.31 0.352176 0.375950 0.376894 0.290099 -1791.009019 -1790.985246 -1790.984302 -1791.071096 2.911085D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE c1cc(ncc1C(F)(F)F)N2CCC(CC2)C(=O)Nc3nc(cs3)CC(=O)[O-] C12941110 RHF 6-31G(d) (6D,10F) C1 413.089522 |X|Y|Z| 156.000656 24.103832 35.211774 50.968299 19 6 7 16 14 4 1 |36.858105| |13.964900|36.858105| |7.955224|13.438863|36.858105| |6.934343|8.004131|14.395701|53.358707| |8.067471|7.050445|8.320568|19.608392|36.858105| |13.628483|7.962367|6.933775|10.897065|13.869480|36.858105| |7.598285|5.068948|4.494712|6.919283|7.574515|12.775992|36.858105| |5.244015|4.026211|3.899951|6.387240|6.957308|8.141963|14.391093|97.533100| |6.498335|4.512717|3.883350|5.658074|5.524062|8.142076|14.337015|20.084580|97.533100| |6.391709|4.480568|3.890327|5.702155|5.582513|8.135348|14.332594|20.098731|20.214983|97.533100| |5.202334|7.811775|13.882912|11.246222|5.403150|4.625530|3.396342|6.905246|6.864857|6.863707|53.358707| |3.943340|5.064676|7.811213|9.636987|4.750682|3.841559|2.976729|6.359668|6.007335|6.024577|17.746318|36.858105| |3.153756|3.924021|5.156213|6.305692|3.516464|3.019984|2.454353|5.271304|5.118215|5.027560|10.538328|12.486787|36.858105| |2.927610|3.670050|4.442151|5.156881|3.008468|2.708601|2.235218|4.731159|4.695626|4.694002|8.890560|7.523935|12.425065|36.858105| |3.398324|4.490184|5.130824|5.434142|3.192036|2.982463|2.422573|4.987258|5.125356|5.110139|10.514874|6.552390|7.643133|12.449768|36.858105| |4.444012|6.465892|7.740666|7.204390|4.042695|3.767050|2.921464|5.886784|6.017376|6.165025|17.774770|7.806131|6.586606|7.561372|12.493104|36.858105| |2.437620|2.936209|3.367494|4.055255|2.476925|2.272426|1.930463|4.119410|4.129970|4.068431|6.031624|4.923452|7.602451|12.515083|7.598039|4.931532|36.858105| |2.385557|2.849769|3.192962|3.845334|2.384997|2.213939|1.892896|4.030677|4.109490|3.963777|5.533949|4.315878|6.308078|8.008977|6.517089|4.384881|15.866234|73.516695| |2.134614|2.508191|2.838234|3.513760|2.190417|2.015288|1.741266|3.748992|3.715350|3.711456|4.854872|4.012974|5.539477|7.848456|5.371222|3.955010|14.085507|15.042626|53.358707| |1.858746|2.136719|2.365635|2.977502|1.900284|1.765775|1.552001|3.360049|3.340885|3.319399|3.879572|3.141014|4.073165|5.037234|3.961963|3.093352|7.708049|11.752457|18.587267|36.858105| |1.702336|1.931950|2.124990|2.708197|1.748295|1.628327|1.445041|3.143880|3.102832|3.114153|3.412600|2.759075|3.397192|4.057253|3.304227|2.712120|5.323767|8.195777|11.307672|15.018221|53.358707| |1.532892|1.717340|1.864970|2.395375|1.568456|1.471150|1.319856|2.880582|2.854606|2.847228|2.931384|2.337232|2.809334|3.208993|2.738301|2.298282|4.079539|6.820753|7.385721|8.666032|18.664105|36.858105| |1.529175|1.711989|1.849069|2.368223|1.554582|1.463638|1.314386|2.864092|2.863700|2.821944|2.898412|2.288685|2.776523|3.125902|2.716333|2.256615|4.090389|7.333872|6.856406|7.950237|11.338092|14.208438|36.858105| |1.745376|1.984702|2.160452|2.728323|1.766175|1.657063|1.469503|3.182548|3.206097|3.128253|3.462960|2.735256|3.481699|4.002782|3.411877|2.703470|5.868042|11.439617|9.329276|10.996360|10.133275|7.454234|10.933809|388.023441| |1.393441|1.543575|1.665782|2.160000|1.429556|1.345028|1.217775|2.669173|2.631462|2.643051|2.574188|2.043553|2.374399|2.654386|2.315682|2.007777|3.161963|5.273529|5.432926|5.318427|10.439538|12.747481|7.494505|33.658634|36.858105| |1.348581|1.483737|1.613465|2.122472|1.408650|1.316027|1.195924|2.642214|2.575368|2.592892|2.474961|1.996293|2.294505|2.481116|2.138333|1.894030|2.861570|4.737257|4.808773|4.372488|7.956214|7.362895|5.323620|27.483189|12.116323|36.858105| |1.400810|1.543099|1.694519|2.243141|1.482237|1.374104|1.245245|2.761371|2.678521|2.684325|2.609028|2.139266|2.490156|2.635537|2.224738|1.968252|3.057162|5.061512|5.120847|4.629565|7.998101|6.878272|5.357419|29.207628|7.988912|15.510410|73.516695| |1.261422|1.378305|1.489521|1.966753|1.315340|1.233657|1.128045|2.496613|2.428763|2.457656|2.260460|1.808803|2.035628|2.189567|1.921721|1.730019|2.456973|4.078424|4.019753|3.482110|6.036301|5.214954|4.078206|22.209349|8.126360|15.482599|15.148965|73.516695| |17.712749|9.007607|5.643406|6.783073|5.693610|8.859124|7.011330|10.698354|15.304256|14.763331|5.703564|3.280057|2.743545|2.614556|3.055130|3.841298|2.229387|3.912174|2.680762|1.735418|2.172802|1.448134|1.448330|11.685797|1.321868|1.274886|2.342223|2.127610|0.500000| |9.037419|17.811770|8.747348|7.738844|5.051800|5.668364|4.129208|7.536616|8.717836|8.607913|9.550783|4.573283|3.796585|3.759159|4.919890|7.019969|3.042335|5.295430|3.512918|2.199469|2.694362|1.759751|1.760262|14.585461|1.575626|1.498678|2.754433|2.473032|0.218225|0.500000| |5.685090|5.045743|5.891377|12.763291|17.730883|8.938915|6.937010|17.676878|11.487428|11.671475|5.978769|4.204736|3.211050|2.725621|2.800373|3.401631|2.287799|3.915638|2.794987|1.799973|2.271128|1.505136|1.489420|11.923532|1.380421|1.371940|2.574565|2.284021|0.124256|0.109238|0.500000| |3.974144|4.834140|7.471006|11.197846|5.381616|4.091784|3.169117|6.933505|6.368234|6.246219|12.505126|17.711216|8.886623|5.507332|4.929943|5.681398|4.105222|6.708722|4.685173|2.809730|3.395837|2.158079|2.130230|17.909562|1.904550|1.882685|3.610315|3.044589|0.090807|0.116459|0.136463|0.500000| |3.652453|4.522258|6.543095|8.611131|4.465346|3.619956|2.861359|6.179286|5.678902|5.929091|12.344215|17.462710|8.813744|6.717501|5.683489|6.927008|4.492949|6.761249|5.334309|3.071135|3.772106|2.327749|2.233674|18.493589|2.063387|2.033724|3.860241|3.296935|0.085370|0.113836|0.112710|0.303608|0.500000| |3.149786|3.888789|4.942057|6.030447|3.445393|3.001052|2.451097|5.251869|5.209462|4.957465|9.429041|8.871166|17.573820|8.886261|6.900416|5.772865|7.100677|12.378498|6.775944|3.879728|4.334671|2.711297|2.761734|25.264133|2.277922|2.188524|4.229477|3.447564|0.076622|0.105385|0.087292|0.216995|0.173500|0.500000| |2.760736|3.294054|4.211762|5.515554|3.184244|2.716377|2.261054|4.952233|4.710394|4.652991|7.657907|8.910987|17.540898|8.795516|5.530085|4.921568|6.865979|10.004715|7.700356|4.252781|4.905640|2.964919|2.894086|25.334195|2.511196|2.480266|4.884746|3.882350|0.067385|0.087707|0.083475|0.213639|0.216473|0.302321|0.500000| |2.786596|3.432299|4.132232|4.921534|2.901139|2.606224|2.168779|4.616292|4.504651|4.617722|7.866696|6.833165|8.876860|17.507764|8.884459|6.865786|8.862910|10.448133|10.476925|4.934619|5.739571|3.250429|3.045814|26.279160|2.742609|2.585876|4.846362|4.082735|0.069328|0.096691|0.073727|0.140122|0.199355|0.174446|0.214673|0.500000| |3.404236|4.464144|4.919214|5.231129|3.128571|2.963072|2.418426|4.961155|5.217585|5.040151|9.411595|5.750615|6.895724|8.890962|17.588234|8.866334|7.092661|12.893938|6.600131|3.778784|4.225360|2.644511|2.699778|24.710717|2.223755|2.046823|3.798293|3.264644|0.085847|0.138332|0.076181|0.129554|0.131809|0.204401|0.140581|0.174498|0.500000| |3.056487|3.903233|4.191467|4.573614|2.792922|2.671404|2.219877|4.565077|4.722158|4.769802|7.648874|4.902652|5.527345|8.799187|17.533564|8.909210|6.845624|10.445363|7.283870|4.037237|4.650693|2.823566|2.777317|24.409344|2.394001|2.170479|3.947278|3.482464|0.078410|0.121915|0.068779|0.108223|0.127413|0.140555|0.123349|0.214831|0.302176|0.500000| |4.061470|5.506305|6.493871|6.657858|3.827461|3.548317|2.805369|5.711635|5.680877|6.063101|12.386632|6.967236|5.741297|6.788426|8.838363|17.449404|4.516317|6.868705|5.274023|3.031389|3.711879|2.291142|2.205740|18.322043|2.027644|1.922578|3.531330|3.142011|0.098606|0.159417|0.091247|0.142816|0.204052|0.132705|0.128539|0.202024|0.173626|0.216552|0.500000| |4.958744|7.528007|7.290410|6.642543|3.959155|3.922752|3.047196|5.976932|6.363642|6.500613|12.387060|5.654738|4.933847|5.534047|8.943505|17.687180|4.115195|6.845337|4.607497|2.755572|3.321303|2.109136|2.088530|17.621712|1.858381|1.744425|3.197300|2.852724|0.122482|0.270659|0.091179|0.127382|0.141976|0.129418|0.108325|0.141038|0.217000|0.216125|0.303661|0.500000| |2.130761|2.496166|2.844380|3.550446|2.210218|2.023271|1.748748|3.775977|3.698049|3.750415|4.847309|4.076841|5.348202|7.483583|5.094681|3.970371|9.339214|10.825857|26.034717|9.555799|10.867644|5.073449|4.402080|37.426951|3.974319|3.617337|6.789617|5.444539|0.054458|0.070799|0.057752|0.096143|0.116046|0.126156|0.156115|0.245699|0.121575|0.142729|0.113098|0.093276|0.500000| |1.425630|1.582359|1.695575|2.182513|1.445869|1.367706|1.237103|2.700940|2.708211|2.657972|2.621642|2.052908|2.444576|2.691260|2.395473|2.025100|3.397188|6.240348|5.381236|5.527103|7.811421|8.783587|17.808625|54.913222|6.514059|4.874967|8.583751|6.912095|0.037686|0.045167|0.038608|0.053679|0.055526|0.068323|0.070479|0.072557|0.066871|0.067861|0.054849|0.052633|0.098104|0.500000| |1.395440|1.546499|1.661864|2.146859|1.422335|1.342765|1.216011|2.658572|2.621487|2.652903|2.565125|2.020304|2.317116|2.631211|2.322378|2.025086|3.068248|5.034375|5.281936|4.907773|9.651514|8.987276|5.799023|29.466430|17.556924|8.779995|10.778678|13.320741|0.036844|0.043984|0.038068|0.051946|0.057182|0.061121|0.067415|0.076823|0.061246|0.067664|0.057429|0.052206|0.110686|0.140700|0.500000| |1.312269|1.445686|1.547539|2.008208|1.338367|1.266111|1.152412|2.525998|2.502393|2.502925|2.370051|1.861984|2.144528|2.372867|2.113846|1.843187|2.808911|4.813644|4.628312|4.417273|7.706139|8.977547|7.088448|30.956716|17.531431|8.811676|11.258058|12.686799|0.034743|0.041073|0.035934|0.048542|0.051871|0.057907|0.062434|0.067183|0.057088|0.060737|0.051388|0.047870|0.092257|0.198794|0.303238|0.500000| 1789.268118 -9387.054625 3436.372952 -201.154678 -4362.568233 2571.206999 -1791.361234 2.001170 4062000000000010 446B5C9CA726F334 43F071582124A093 418C532C9FFFFFFF C028000000000000 4318FF2519988E52