Version2.0 2020-08-01T05:13:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)[C@@H](CNC(=O)Nc2cccnc2n3cncn3)O)C(F)(F)F C66670290 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)[C@@H](CNC(=O)Nc2cccnc2n3cncn3)O)C(F)(F)F C01[X(C17H15F3N6O2)] 123 C1 450 O=C(Nc1cccnc1n1cncn1)NC[C@H](c1ccccc1C(F)(F)F)O O=C(Nc1cccnc1n1cncn1)NC[C@H](c1ccccc1C(F)(F)F)O O[C@H](CNC(=O)Nc1cccnc1n2cncn2)c3ccccc3C(F)(F)F InChIKey=RKJWAQXLXLLSBV-CQSZACIVSA-N InChI=1S/C17H15F3N6O2/c18-17(19,20)12-5-2-1-4-11(12)14(27)8-23-16(28)25-13-6-3-7-22-15(13)26-10-21-9-24-26/h1-7,9-10,14,27H,8H2,(H2,23,25,28)/t14-/m1/s1 InChI=1/C17H15F3N6O2/c18-17(19,20)12-5-2-1-4-11(12)14(27)8-23-16(28)25-13-6-3-7-22-15(13)26-10-21-9-24-26/h1-7,9-10,14,27H,8H2,(H2,23,25,28)/t14-/m1/s1/f/h23,25H c1ccc(c(c1)[C@@H](CNC(=O)Nc2cccnc2n3cncn3)O)C(F)(F)F C01[X(C17H15F3N6O2)] 123 C01 450 O=C(Nc1cccnc1n1cncn1)NC[C@H](c1ccccc1C(F)(F)F)O O=C(N[C]1[CH][CH][CH][N][C]1[N@]1[CH][N][CH][N]1)NC[C@H]([C]1[CH][CH][CH][CH][C]1C(F)(F)F)O O[C@H](CNC(=O)N[C]1[CH][CH][CH][N][C]1N2[CH][N][CH][N]2)[C]3[CH][CH][CH][CH][C]3C(F)(F)F InChIKey=RKJWAQXLXLLSBV-CQSZACIVSA-N InChI=1S/C17H15F3N6O2/c18-17(19,20)12-5-2-1-4-11(12)14(27)8-23-16(28)25-13-6-3-7-22-15(13)26-10-21-9-24-26/h1-7,9-10,14,27H,8H2,(H2,23,25,28)/t14-/m1/s1 InChI=1/C17H15F3N6O2/c18-17(19,20)12-5-2-1-4-11(12)14(27)8-23-16(28)25-13-6-3-7-22-15(13)26-10-21-9-24-26/h1-7,9-10,14,27H,8H2,(H2,23,25,28)/t14-/m1/s1/f/h23,25H 2536.3949308668 -1427.2566014 1-A 15621.8868 101 349 450 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.34527 -26.34120 -26.33947 -20.58320 -20.52012 -15.66954 -15.60788 -15.59389 -15.58265 -15.58134 -15.56084 -11.51051 -11.38048 -11.33545 -11.31610 -11.30475 -11.30283 -11.29568 -11.27845 -11.27454 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c1ccc(c(c1)[C@@H](CNC(=O)Nc2cccnc2n3cncn3)O)C(F)(F)F C66670290 RHF 6-31G(d) (6D,10F) C1 392.120859 |X|Y|Z| 112.345741 30.986014 45.168141 53.974030 22 6 7 16 6 |36.858105| |13.792360|36.858105| |7.981359|13.769927|36.858105| |6.878300|7.911675|13.734732|36.858105| |7.861513|6.794452|7.877078|13.624694|36.858105| |13.762413|7.960018|6.929283|7.984738|13.713063|36.858105| |5.007526|4.399520|4.957360|7.391737|12.472994|7.584920|36.858105| |4.168747|3.935424|4.683361|7.083678|8.841898|5.610064|17.725989|0.500000| |4.306283|3.753551|4.044412|5.368083|7.550619|6.043179|12.472981|0.249544|36.858105| |3.291534|2.947596|3.163798|4.001955|5.040810|4.273842|7.882750|0.202539|13.183968|53.358707| |2.799753|2.546561|2.699960|3.259413|3.858433|3.441386|5.151870|0.137685|7.819970|19.068883|36.858105| |2.782819|2.550064|2.686949|3.174824|3.667583|3.338392|4.519334|0.119328|6.904137|11.519897|15.838566|73.516695| |2.383817|2.188098|2.307589|2.726733|3.144998|2.855783|4.073426|0.112632|5.244263|11.371903|13.863054|14.861416|53.358707| |2.061794|1.916247|2.008954|2.313263|2.588905|2.395385|3.162989|0.088049|3.901614|7.171158|7.739799|11.837693|18.526997|36.858105| |1.996200|1.854217|1.921622|2.173601|2.416582|2.283751|2.843752|0.077627|3.552171|5.988259|6.335030|11.818128|10.610522|13.694506|36.858105| |1.750770|1.643524|1.699028|1.891384|2.062966|1.963796|2.364535|0.065109|2.834662|4.560042|4.369870|8.188658|7.013358|7.930520|13.798090|36.858105| |1.612562|1.525275|1.585321|1.763434|1.904994|1.801283|2.185872|0.061135|2.538247|4.103018|3.754405|6.668581|6.267699|6.957209|8.029051|13.806101|36.858105| |1.641894|1.554478|1.627136|1.827185|1.977092|1.848252|2.307852|0.065395|2.642834|4.397058|3.963757|6.643750|7.080811|7.967360|6.951258|8.072958|14.468020|53.358707| |1.828598|1.720025|1.809650|2.064889|2.265384|2.093342|2.722613|0.077433|3.164506|5.561311|5.183467|8.117786|10.604888|13.619486|8.055032|7.063188|8.386950|19.759840|36.858105| |1.798918|1.700950|1.802989|2.068540|2.257189|2.062496|2.739963|0.079645|3.047453|5.369097|4.556544|6.848981|8.906454|7.688279|5.147834|4.633025|5.419834|11.367949|13.420534|53.358707| |1.625327|1.553888|1.650890|1.873833|2.006943|1.836724|2.380174|0.069862|2.569102|4.311298|3.508496|5.498455|6.150498|5.125966|3.951449|3.830807|4.676413|9.374702|7.722200|19.384182|36.858105| |1.616173|1.548993|1.650434|1.875777|2.002788|1.825918|2.378033|0.070512|2.487004|4.128262|3.194673|4.947403|5.398340|4.117308|3.248906|3.088859|3.570600|6.449751|5.381103|11.956774|14.684785|53.358707| |1.791317|1.700858|1.812906|2.087581|2.267266|2.054824|2.765845|0.082147|2.874179|4.930421|3.709684|5.503558|6.435306|4.529660|3.429116|3.104294|3.423206|6.030167|5.524698|12.519790|9.208920|19.209025|36.858105| |1.937848|1.819890|1.932729|2.244473|2.484015|2.252613|3.099262|0.090665|3.359614|6.106363|4.806116|6.816365|9.339038|6.386220|4.380841|3.766657|4.066282|7.340778|7.770199|19.197597|8.732672|11.644321|14.737471|53.358707| |4.454453|3.797842|4.025562|5.304229|7.812978|6.435567|13.512563|0.268992|7.886344|9.322483|4.623487|6.928403|5.400417|3.072844|2.721314|2.277603|2.131454|3.096580|2.691767|3.765352|2.402520|3.326719|2.908428|4.404687|73.516695| |4.452949|5.049586|7.659074|12.622587|7.520128|5.030681|6.305120|0.206948|4.821548|5.323941|3.239538|5.563269|3.750829|2.353362|2.180765|1.909138|1.802461|2.566827|2.133436|2.948733|1.983046|2.716471|2.208059|3.191701|8.257250|36.858105| |3.885257|4.706801|7.147765|8.104891|5.222292|4.024897|4.400748|0.136929|3.674714|4.234149|2.701820|4.735952|3.201887|2.066928|1.941711|1.730997|1.643562|2.325806|1.900941|2.622906|1.792388|2.455063|1.960106|2.796100|6.280985|14.415319|97.533100| |3.856117|4.133357|5.555960|8.102310|6.442117|4.474652|6.380529|0.219827|5.532817|6.168159|3.808938|6.634442|4.290786|2.678310|2.473798|2.143982|2.012353|2.865254|2.399890|3.284422|2.188635|2.956410|2.394734|3.512240|7.960215|14.354976|20.157831|97.533100| |3.851011|4.163524|5.632451|8.092139|6.314629|4.425809|6.128331|0.222061|4.425730|5.242481|3.139007|5.199981|3.756354|2.342395|2.126975|1.867093|1.787964|2.583859|2.159825|3.058191|2.071648|2.892428|2.377009|3.377902|8.850687|14.375976|20.168294|20.135083|97.533100| |17.722077|8.916912|5.660264|4.955212|5.619993|8.931385|4.101635|0.096220|3.714312|4.015602|2.569420|4.564922|3.021699|1.943516|1.900382|1.678429|1.543849|2.127659|1.728310|2.304199|1.532865|2.071282|1.680036|2.471226|6.852217|3.558765|7.204577|7.159945|7.149167|0.500000| |8.907022|17.731487|8.927331|5.637856|4.912205|5.650048|3.524941|0.089724|3.116330|3.450123|2.241181|4.018008|2.660674|1.737971|1.694470|1.518587|1.413467|1.952578|1.572524|2.114488|1.429782|1.939747|1.552230|2.246727|5.590370|4.122560|9.207887|7.805108|7.879878|0.214061|0.500000| |5.673583|8.950362|17.772652|8.937708|5.626130|4.985517|4.048121|0.111368|3.419652|3.793925|2.433143|4.328434|2.873535|1.864815|1.788121|1.598274|1.500866|2.095470|1.698699|2.310555|1.570386|2.140307|1.710725|2.458977|6.006065|7.155292|18.760517|11.733941|12.000002|0.124456|0.215937|0.500000| |8.995406|5.675281|4.980604|5.655174|8.902317|17.704950|7.073888|0.142059|6.223574|6.154242|3.636340|6.196617|4.120324|2.519129|2.406511|2.053482|1.872281|2.610658|2.180644|2.907321|1.884631|2.542892|2.116857|3.191170|12.191456|4.081823|7.504333|8.593185|8.467286|0.217959|0.124620|0.108066|0.500000| |4.143571|3.787892|4.203369|5.547478|6.895769|5.422236|8.855277|0.215205|17.644103|12.542227|7.203011|13.160707|6.544805|3.773390|3.534608|2.851442|2.536633|3.548899|3.073406|3.970381|2.490677|3.246101|2.690618|4.234752|10.136786|5.196185|8.999355|14.752188|10.028311|0.098603|0.087912|0.100359|0.144877|0.500000| |4.657704|3.833865|3.886103|4.824981|6.912788|6.634538|8.813411|0.174713|17.500998|12.339639|6.724724|11.402820|6.449506|3.662873|3.472052|2.783448|2.455444|3.417696|2.955535|3.805129|2.365826|3.103301|2.611257|4.144175|12.359718|4.080406|7.317262|9.976559|8.375512|0.114949|0.088892|0.090406|0.211852|0.302977|0.500000| |3.158611|2.814032|2.997255|3.757661|4.746485|4.093864|7.516995|0.196490|9.143771|26.039022|9.337985|10.875521|10.649223|4.968984|4.020519|3.137869|2.899857|4.322765|4.045753|5.579421|3.284517|4.394845|4.010883|6.782644|14.228872|3.671891|6.609341|9.127496|8.526430|0.079322|0.067533|0.073544|0.122522|0.181490|0.201682|0.500000| |2.345276|2.157776|2.286419|2.716944|3.132377|2.817875|4.137922|0.117095|4.947021|10.773232|9.347090|10.816408|26.021381|9.372173|5.794377|4.304634|4.117880|6.660631|7.361567|10.209094|5.023572|6.255445|5.951136|13.002062|7.499437|2.772431|5.301715|7.023062|6.425015|0.060526|0.053503|0.058183|0.082812|0.122224|0.121889|0.243037|0.500000| |2.155867|1.984827|2.041104|2.304302|2.588529|2.474064|3.019411|0.080655|3.910490|6.378132|6.910130|14.682669|9.716795|8.959112|17.819472|8.920304|5.684259|6.806368|5.701044|5.650291|3.297653|3.842877|3.022395|5.138270|5.060748|2.273215|4.536847|5.808489|4.910805|0.057142|0.050254|0.052397|0.072929|0.109005|0.109333|0.114914|0.145870|0.500000| |1.689785|1.588503|1.631064|1.795134|1.947415|1.874568|2.188385|0.059821|2.612237|4.053515|3.772852|7.337259|5.665728|5.637137|8.911584|17.744652|8.906445|7.794813|5.052735|5.002327|3.170141|3.590277|2.642534|4.236389|3.731482|1.799431|3.702516|4.522216|3.926644|0.045284|0.041012|0.042732|0.054410|0.073680|0.072384|0.077140|0.098400|0.213774|0.500000| |1.482028|1.409053|1.460986|1.609745|1.723314|1.638102|1.947921|0.054531|2.225324|3.509072|3.105290|5.570597|4.976922|4.997575|5.667208|8.871912|17.726560|12.736253|5.911142|6.008460|4.118904|4.393400|3.017914|4.666626|3.382950|1.646538|3.412618|4.105921|3.675082|0.039574|0.036499|0.038636|0.047130|0.062036|0.060107|0.069254|0.093297|0.124104|0.212314|0.500000| |1.519946|1.460161|1.548043|1.740387|1.847340|1.700762|2.152382|0.062882|2.331977|3.817477|3.140776|5.096984|5.314202|4.616542|3.801575|3.904182|5.039245|10.082258|6.868498|12.278272|17.855737|12.253119|6.114793|8.108608|3.819443|1.841559|3.787724|4.576689|4.287073|0.039956|0.037527|0.041123|0.048322|0.063697|0.060172|0.079224|0.114573|0.087736|0.090584|0.128667|0.500000| |1.814207|1.723348|1.838225|2.118187|2.299727|2.081663|2.803639|0.083728|2.816366|4.731979|3.396551|5.047359|5.600257|3.779923|2.970193|2.684496|2.889321|4.851279|4.295938|8.355188|6.146144|12.155740|17.809611|12.538377|5.372940|2.240785|4.468411|5.373100|5.529536|0.047221|0.043664|0.048172|0.059489|0.072416|0.071078|0.109616|0.143196|0.074782|0.064813|0.071897|0.128520|0.500000| |4.866803|3.913606|3.926797|4.893914|7.358226|7.248681|9.727751|0.190389|7.085221|8.110961|4.287112|6.607053|5.027680|2.917227|2.640637|2.218583|2.059872|2.957882|2.542468|3.501686|2.237773|3.077263|2.661317|4.037500|35.762920|4.068066|7.219622|8.743500|9.426951|0.120046|0.090229|0.090606|0.245508|0.144293|0.201677|0.186722|0.106845|0.077690|0.057307|0.051273|0.056019|0.076393|0.500000| 1425.098533 -8426.158352 3217.826611 -180.418544 -3963.651752 2536.395113 -1427.256639 2.001514 4062000000000000 446098414EF852B6 43E507ED618BD0BE 41B3FF4D4FFFFFFE 37BA22391F5F0C01 438353260A12D838