Version2.1 2021-01-14T02:57:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)n2cnnc2S[C@H](C)C(=O)NCC(=O)Nc3ccc(c(c3F)F)F C25027801 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)n2cnnc2S[C@H](C)C(=O)NCC(=O)Nc3ccc(c(c3F)F)F C01[X(C21H20F3N5O2S1)] 150 C1 524 O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@H](Sc1nncn1c1ccc(cc1C)C)C O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@H](Sc1nncn1c1ccc(cc1C)C)C C[C@@H](Sc1nncn1c2ccc(C)cc2C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F InChIKey=ATWJUAYZFODQKG-CYBMUJFWSA-N InChI=1S/C21H20F3N5O2S/c1-11-4-7-16(12(2)8-11)29-10-26-28-21(29)32-13(3)20(31)25-9-17(30)27-15-6-5-14(22)18(23)19(15)24/h4-8,10,13H,9H2,1-3H3,(H,25,31)(H,27,30)/t13-/m1/s1 InChI=1/C21H20F3N5O2S/c1-11-4-7-16(12(2)8-11)29-10-26-28-21(29)32-13(3)20(31)25-9-17(30)27-15-6-5-14(22)18(23)19(15)24/h4-8,10,13H,9H2,1-3H3,(H,25,31)(H,27,30)/t13-/m1/s1/f/h25,27H Cc1ccc(c(c1)C)n2cnnc2S[C@H](C)C(=O)NCC(=O)Nc3ccc(c(c3F)F)F C01[X(C21H20F3N5O2S1)] 150 C01 524 O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@H](Sc1nncn1c1ccc(cc1C)C)C O=C(N[C]1[CH][CH][C]([C]([C]1F)F)F)CNC(=O)[C@H](S[C]1[N][N]=CN1[C]1[CH][CH][C]([CH][C]1C)C)C C[C]1[CH][CH][C]([C](C)[CH]1)N2C=N[N][C]2S[C@H](C)C(=O)NCC(=O)N[C]3[CH][CH][C](F)[C](F)[C]3F InChIKey=ATWJUAYZFODQKG-CYBMUJFWSA-N InChI=1S/C21H20F3N5O2S/c1-11-4-7-16(12(2)8-11)29-10-26-28-21(29)32-13(3)20(31)25-9-17(30)27-15-6-5-14(22)18(23)19(15)24/h4-8,10,13H,9H2,1-3H3,(H,25,31)(H,27,30)/t13-/m1/s1 InChI=1/C21H20F3N5O2S/c1-11-4-7-16(12(2)8-11)29-10-26-28-21(29)32-13(3)20(31)25-9-17(30)27-15-6-5-14(22)18(23)19(15)24/h4-8,10,13H,9H2,1-3H3,(H,25,31)(H,27,30)/t13-/m1/s1/f/h25,27H 3124.4779997031 -1924.6684222 1-A 29662.5679 120 404 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96512 -26.35113 -26.34068 -26.33262 -20.56872 -20.53459 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16 18 5 1 |36.858105| |12.611317|36.858105| |7.547086|13.735189|36.858105| |5.020252|7.928838|13.767979|36.858105| |4.441638|6.855805|7.943165|13.779121|36.858105| |4.999084|7.823449|6.809298|7.880950|13.660796|36.858105| |7.564736|13.691661|7.977842|6.930626|8.009443|13.735482|36.858105| |3.783349|4.991924|4.421867|5.001531|7.511202|12.611384|7.556396|36.858105| |3.331112|4.526666|5.154802|7.868766|13.321133|7.780423|5.152509|6.557750|53.358707| |2.871799|3.701891|4.136344|5.703172|7.602472|5.642676|4.124665|5.343682|19.006446|36.858105| |2.440791|3.023410|3.334876|4.350194|5.352057|4.311705|3.323213|4.361025|11.900248|14.925475|53.358707| |2.434345|3.012901|3.322776|4.336116|5.340553|4.301100|3.312531|4.359622|11.917902|8.943988|18.961982|53.358707| |2.856981|3.674104|4.102654|5.655964|7.552842|5.608568|4.095415|5.340895|19.056072|8.917971|12.110875|20.190023|36.858105| 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|1.492382|1.625020|1.624358|1.742391|1.892577|1.898073|1.747241|2.037377|2.744219|1.882733|2.716246|3.110641|2.299821|18.783096|3.145781|0.088258|2.764920|3.968765|6.647995|7.146978|7.918675|14.034461|14.956396|53.358707| |1.363474|1.473456|1.467414|1.565167|1.695430|1.708687|1.582575|1.841729|2.451974|1.707632|2.462512|2.763113|2.020821|15.983936|2.612204|0.074425|2.345715|3.110911|5.221540|5.309467|5.049519|7.676556|11.659353|18.467985|36.858105| |1.311922|1.421095|1.416150|1.516787|1.651043|1.663056|1.531761|1.808531|2.409510|1.703092|2.476815|2.751629|1.978744|15.211896|2.486384|0.072603|2.241903|2.844888|4.663974|4.827428|4.194492|6.245677|11.669310|10.433712|13.717889|36.858105| |1.206988|1.297234|1.289469|1.371737|1.484317|1.499679|1.392848|1.626143|2.151594|1.532909|2.217693|2.423916|1.741102|13.193272|2.109068|0.061368|1.933511|2.356674|3.921717|3.837124|3.224074|4.299425|7.966342|6.952453|7.920259|13.732528|36.858105| |1.155388|1.231843|1.221494|1.288939|1.384056|1.402037|1.315387|1.508152|1.984804|1.408095|2.018606|2.197134|1.593553|12.159337|1.914875|0.054873|1.770888|2.149292|3.654799|3.419230|2.909731|3.677232|6.433170|6.201414|6.849882|7.947035|13.867577|36.858105| |1.188850|1.264029|1.252470|1.316635|1.408139|1.427316|1.345577|1.525404|2.005798|1.409029|2.008496|2.200074|1.613054|12.523115|1.967239|0.055556|1.817835|2.252875|3.897408|3.570638|3.146422|3.903125|6.417722|7.092420|7.886080|6.875838|7.985531|13.817313|36.858105| |1.287887|1.376866|1.366644|1.442305|1.547075|1.565013|1.468628|1.672007|2.208493|1.537040|2.193988|2.435103|1.795362|14.197585|2.260727|0.063436|2.065214|2.664803|4.617576|4.322419|4.023028|5.185419|7.942559|10.936778|13.728441|8.003826|6.961342|8.031051|13.876163|36.858105| |1.315440|1.399400|1.388146|1.456075|1.550744|1.569130|1.484144|1.659230|2.192240|1.511414|2.140340|2.381971|1.778397|14.307652|2.253794|0.062000|2.068054|2.701226|4.826405|4.273603|4.074928|4.762645|6.952610|9.765234|8.133693|5.299802|4.683801|5.317767|8.181170|14.315840|97.533100| |1.131301|1.193698|1.180770|1.232472|1.308903|1.328766|1.263709|1.410101|1.849122|1.298105|1.838161|2.001058|1.474737|11.446396|1.771738|0.049604|1.652807|2.015413|3.541135|3.114692|2.707656|3.174855|5.201401|5.518780|5.276886|4.659809|5.300840|8.119093|14.457263|8.176823|16.027238|97.533100| |1.075418|1.140669|1.129859|1.187315|1.269786|1.287672|1.214306|1.381561|1.814275|1.294527|1.850124|1.993025|1.443347|10.898162|1.695269|0.048560|1.582459|1.871946|3.198321|2.917300|2.420959|2.934833|5.201650|4.712130|4.642370|5.275926|8.116186|14.404041|8.192096|5.332017|9.210305|15.911807|97.533100| |17.537696|8.862396|6.126159|4.405407|3.993991|4.498744|6.436295|3.549465|4.198390|2.635591|3.113210|3.168541|2.737092|20.439561|2.260423|0.059221|2.088079|2.175214|4.038303|2.657290|1.828900|1.642595|2.846036|2.090025|1.398259|1.335927|1.227748|1.180053|1.220994|1.326316|3.067879|2.621045|2.467633|0.500000| |17.567375|8.838646|5.703852|4.231086|3.976632|4.670473|6.997965|3.735265|4.183391|2.721329|3.158891|3.110816|2.635942|18.578645|2.088399|0.055963|1.928282|1.979060|3.586384|2.459650|1.684761|1.540469|2.704530|1.957413|1.323056|1.278771|1.181752|1.131793|1.160961|1.251798|2.866963|2.488313|2.377790|0.302117|0.500000| |17.581851|8.838302|7.175563|4.729652|3.967457|4.163290|5.604884|3.225889|4.180456|2.703051|3.149917|3.120899|2.652068|18.868257|2.118795|0.055952|2.005709|1.990688|3.645976|2.436484|1.661812|1.505348|2.633555|1.910381|1.286055|1.238920|1.143353|1.096357|1.127433|1.217956|2.800225|2.419812|2.302189|0.301953|0.301531|0.500000| |6.971298|8.902699|17.718269|8.942470|5.655011|4.918982|5.655131|3.538744|5.698610|3.533590|4.014152|4.000152|3.507680|24.417984|2.628455|0.068300|2.541049|2.367288|4.312272|2.813024|1.866295|1.664979|2.924705|2.077601|1.383485|1.333361|1.219122|1.159758|1.190935|1.295849|2.970847|2.537085|2.420912|0.161516|0.145133|0.217200|0.500000| |4.085818|5.637103|8.900512|17.725082|8.962680|5.630955|4.982565|4.087322|9.914349|5.694569|6.145116|6.130162|5.660477|34.658893|3.537981|0.091962|3.467769|2.934461|5.147967|3.403104|2.162810|1.915158|3.413186|2.331801|1.538997|1.493405|1.350858|1.268389|1.294401|1.417212|3.217039|2.725954|2.630283|0.102257|0.097446|0.112144|0.215090|0.500000| |7.055666|8.937160|5.668357|4.980550|5.680535|8.968427|17.700949|7.053644|5.677693|3.510762|3.984202|3.972401|3.489446|24.363711|2.607998|0.070783|2.289524|2.453574|4.355794|3.052380|2.055504|1.872186|3.307506|2.339851|1.566832|1.517133|1.385698|1.312863|1.343164|1.460946|3.322361|2.845561|2.733359|0.176639|0.207946|0.142342|0.124316|0.108003|0.500000| |3.325195|4.263803|3.954543|4.580327|6.692169|8.824223|5.852044|17.564305|9.072084|6.182557|6.738438|6.273236|5.272790|29.853322|3.286031|0.096624|2.758475|2.887739|4.740277|3.697220|2.365206|2.209030|4.078493|2.662708|1.786210|1.776820|1.604948|1.480481|1.484225|1.616281|3.577018|3.080660|3.062822|0.085352|0.092403|0.081183|0.090114|0.108178|0.152106|0.500000| |3.836607|4.763896|3.976782|4.175969|5.566254|8.881459|7.303592|17.595046|6.532183|4.145757|4.792290|4.777996|4.120504|27.259084|2.976728|0.084412|2.493325|2.773174|4.708638|3.553765|2.350062|2.178917|3.931610|2.673535|1.791006|1.757130|1.591601|1.484950|1.503507|1.639869|3.668415|3.141717|3.072530|0.101134|0.109360|0.089261|0.090503|0.096100|0.226716|0.301771|0.500000| |3.354818|4.291780|3.961691|4.565177|6.632720|8.844037|5.912541|17.565727|8.850270|5.119392|6.087960|6.554978|6.038424|39.833724|4.068734|0.116983|3.188911|3.668387|6.010299|4.614269|2.913603|2.640046|4.792442|3.136503|2.055010|2.008698|1.783048|1.643569|1.666458|1.845171|4.114637|3.440469|3.357992|0.090380|0.090280|0.080647|0.090252|0.107633|0.154280|0.302596|0.301771|0.500000| |2.922178|3.731707|4.125519|5.428962|6.756077|5.376547|4.114194|5.015636|12.120295|17.813191|12.380133|8.174876|6.016771|28.161329|3.260732|0.095707|3.022120|2.660027|4.349693|3.318864|2.083926|1.939136|3.604725|2.333865|1.571518|1.572106|1.428796|1.318577|1.316821|1.425838|3.155267|2.743297|2.745110|0.073046|0.078094|0.077023|0.098636|0.148092|0.098033|0.167196|0.112263|0.125383|0.500000| |1.872798|2.153512|2.349146|2.737000|2.889318|2.551261|2.231357|2.522828|4.610555|3.135046|4.867030|6.349887|4.407341|36.034603|8.839962|0.212341|17.534349|6.924904|10.019194|7.828287|4.284637|3.575279|6.424671|3.990741|2.487818|2.387137|2.047974|1.865056|1.908845|2.172760|4.860692|3.883156|3.736429|0.052002|0.048382|0.050010|0.061675|0.080847|0.056858|0.068617|0.062371|0.078139|0.074380|0.500000| |2.146209|2.489613|2.780253|3.256735|3.317601|2.856071|2.523398|2.699667|5.102285|3.268732|4.782112|6.178676|4.825825|45.183266|8.814227|0.173557|17.606328|6.963751|12.022932|6.722773|3.886732|3.111224|5.370890|3.596099|2.238280|2.108353|1.831203|1.699348|1.762381|2.003367|4.585815|3.639772|3.426488|0.060021|0.054386|0.057453|0.073431|0.097728|0.063221|0.071548|0.066427|0.083047|0.077540|0.300259|0.500000| |2.124934|2.510428|2.833492|3.466255|3.635709|3.023693|2.581119|2.892340|6.124237|4.124652|6.516013|9.032701|6.177724|45.119796|8.842933|0.214246|17.616742|5.532094|8.419128|6.023160|3.390291|2.898898|5.268574|3.316010|2.115371|2.053409|1.794918|1.644124|1.672985|1.874971|4.197647|3.436994|3.335850|0.058088|0.054389|0.056942|0.073854|0.106469|0.064114|0.079309|0.069608|0.088224|0.094382|0.301378|0.299386|0.500000| |1.852198|2.115682|2.173842|2.463820|2.780825|2.671614|2.312363|2.890225|4.342397|2.930651|4.451796|5.652855|4.045992|33.934208|7.362567|0.236331|5.308236|9.269879|10.819543|26.047428|9.132745|7.772886|15.325271|6.827294|3.908623|3.735338|2.949156|2.564538|2.613392|3.112395|6.700103|5.076949|4.928188|0.051970|0.048893|0.048142|0.055526|0.068020|0.061020|0.077825|0.072894|0.095128|0.070290|0.156086|0.124132|0.122680|0.500000| |1.867005|2.069190|2.069084|2.236975|2.455304|2.461603|2.242138|2.616741|3.529295|2.310865|3.279923|3.905200|3.041859|27.564360|4.588750|0.119882|3.675571|6.983706|12.341083|12.439114|17.550308|8.895621|11.003318|9.699517|4.734192|3.865142|3.050252|2.817916|3.098644|3.959716|9.367664|6.097122|5.310355|0.053925|0.049230|0.048194|0.053336|0.060467|0.060609|0.067482|0.069041|0.085090|0.057323|0.102344|0.099470|0.086106|0.188703|0.500000| |1.697493|1.874923|1.915848|2.083948|2.236998|2.176855|1.987400|2.258709|3.264817|2.176529|3.146749|3.757165|2.840542|25.161987|4.597685|0.118175|4.052436|6.965907|12.297486|12.442514|17.554284|8.890960|10.969672|9.733156|4.740169|3.865657|3.050369|2.818973|3.101494|3.965891|9.391491|6.103279|5.311635|0.048702|0.044576|0.044485|0.050113|0.057657|0.053100|0.059373|0.059005|0.071635|0.054004|0.120815|0.110571|0.092178|0.187705|0.303428|0.500000| |1.506991|1.631484|1.629046|1.734645|1.868304|1.875795|1.743376|1.991053|2.676475|1.820244|2.600197|2.974490|2.230711|18.550280|3.050443|0.083328|2.706914|3.923774|6.899077|6.706455|7.720150|9.445115|10.863636|26.044745|9.365041|5.728681|4.291791|4.107648|4.970517|7.742808|19.417393|9.206432|7.229541|0.043350|0.040220|0.039392|0.042676|0.047339|0.047691|0.052642|0.053522|0.062323|0.046156|0.078983|0.073381|0.065906|0.124085|0.212747|0.214294|0.500000| 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