Version2.2 2021-02-06T09:31:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-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)OCc2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(cc3F)F)C(C)C C18457845 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)OCc2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(cc3F)F)C(C)C C01[X(C22H25F2N5O2S1)] 165 C1 534 Fc1ccc(c(c1)F)NC(=O)[C@@H](Sc1nnc(n1N)COc1cc(C)ccc1C(C)C)C Fc1ccc(c(c1)F)NC(=O)[C@@H](Sc1nnc(n1N)COc1cc(C)ccc1C(C)C)C CC(C)c1ccc(C)cc1OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(F)cc3F)n2N InChIKey=KKMQCMZREHTNHO-AWEZNQCLSA-N InChI=1S/C22H25F2N5O2S/c1-12(2)16-7-5-13(3)9-19(16)31-11-20-27-28-22(29(20)25)32-14(4)21(30)26-18-8-6-15(23)10-17(18)24/h5-10,12,14H,11,25H2,1-4H3,(H,26,30)/t14-/m0/s1 InChI=1/C22H25F2N5O2S/c1-12(2)16-7-5-13(3)9-19(16)31-11-20-27-28-22(29(20)25)32-14(4)21(30)26-18-8-6-15(23)10-17(18)24/h5-10,12,14H,11,25H2,1-4H3,(H,26,30)/t14-/m0/s1/f/h26H Cc1ccc(c(c1)OCc2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(cc3F)F)C(C)C C01[X(C22H25F2N5O2S1)] 165 C01 534 Fc1ccc(c(c1)F)NC(=O)[C@@H](Sc1nnc(n1N)COc1cc(C)ccc1C(C)C)C F[C]1[CH][CH][C]([C]([CH]1)F)NC(=O)[C@@H](S[C]1[N][N]=C(N1N)CO[C]1[CH][C]([CH][CH][C]1C(C)C)C)C C[C]1[CH][CH][C]([C]([CH]1)OCC2=N[N][C](S[C@@H](C)C(=O)N[C]3[CH][CH][C](F)[CH][C]3F)N2N)C(C)C InChIKey=KKMQCMZREHTNHO-AWEZNQCLSA-N InChI=1S/C22H25F2N5O2S/c1-12(2)16-7-5-13(3)9-19(16)31-11-20-27-28-22(29(20)25)32-14(4)21(30)26-18-8-6-15(23)10-17(18)24/h5-10,12,14H,11,25H2,1-4H3,(H,26,30)/t14-/m0/s1 InChI=1/C22H25F2N5O2S/c1-12(2)16-7-5-13(3)9-19(16)31-11-20-27-28-22(29(20)25)32-14(4)21(30)26-18-8-6-15(23)10-17(18)24/h5-10,12,14H,11,25H2,1-4H3,(H,26,30)/t14-/m0/s1/f/h26H 3209.1816348293 -1865.9621305 1-A 26787.3611 121 413 534 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96978 -26.33273 -26.31573 -20.61227 -20.54411 -15.67050 -15.62845 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1387.19 1399.55 1456.74 1459.97 1484.24 1499.64 1501.74 1530.52 1554.78 1581.68 1584.67 1591.40 1618.96 1634.86 1685.19 1686.13 1699.45 1713.84 1731.88 1738.39 1744.70 1754.10 1771.49 1773.70 1785.01 1863.98 1870.68 1873.08 1902.85 1926.53 1927.72 1967.75 2007.83 2029.04 2034.98 2045.59 2074.56 2103.43 2114.70 2137.22 2179.08 2182.37 2204.11 2232.91 2240.60 2247.16 2251.38 2260.47 2275.65 2301.29 2341.53 2347.92 2348.79 2354.38 2356.48 2359.11 2361.56 2374.24 2382.30 2394.08 2416.57 2425.41 2428.48 2490.90 2557.83 2583.02 2611.82 2621.18 2648.26 2688.52 2821.35 4599.31 4609.62 4614.35 4618.51 4628.47 4671.61 4683.93 4687.90 4690.81 4709.60 4718.52 4726.82 4735.07 4751.40 4768.00 4792.30 4837.55 4871.60 4874.95 4898.41 4921.61 4991.90 5394.87 5545.63 5600.11 0.486921 0.517115 0.518060 0.417989 -1865.475209 -1865.445015 -1865.444071 -1865.544142 3.356398D-04 MUNgauss RevisionA2.1 retrievium 06-Feb-2021 DUDE Cc1ccc(c(c1)OCc2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(cc3F)F)C(C)C C18457845 RHF 6-31G(d) (6D,10F) C1 461.169704 |X|Y|Z| 149.617411 57.920513 32.360104 65.454797 23 6 7 8 16 17 4 1 1 |36.858105| |12.611208|36.858105| |7.542083|13.810517|36.858105| |5.012103|7.930355|13.702545|36.858105| |4.392007|6.738499|7.840766|13.782737|36.858105| |5.022120|7.886800|6.903739|8.034624|13.582400|36.858105| |7.573869|13.656779|7.996511|6.944758|7.848791|13.787191|36.858105| |3.870004|5.180338|4.621306|5.296780|8.114184|13.970062|7.913153|73.516695| |3.705139|4.527403|3.810250|4.001381|5.230513|7.956056|6.767565|24.149596|36.858105| |2.872820|3.361875|2.997574|3.215667|4.089732|5.242497|4.451501|14.451971|12.772934|36.858105| |2.572294|2.915984|2.623417|2.776423|3.390022|4.125686|3.682556|9.946488|7.732752|14.913988|53.358707| |2.194914|2.460106|2.270077|2.423787|2.911689|3.359064|2.991007|7.771990|5.300743|8.896463|18.943828|53.358707| |2.183932|2.476330|2.309049|2.500404|3.042024|3.469106|3.014436|8.203811|5.293492|8.861879|12.116320|20.193345|36.858105| |2.528772|2.941324|2.710031|2.960156|3.732810|4.443029|3.722844|11.509555|7.528850|13.952592|11.984886|11.981657|14.065641|53.358707| |2.519003|2.957864|2.778261|3.080110|3.889617|4.458241|3.676769|10.961027|6.112407|7.633753|7.379514|7.432756|7.849653|18.761858|53.358707| |1.857715|2.077887|1.980397|2.148498|2.541107|2.761863|2.434709|6.096573|3.650743|4.955222|6.707484|9.458569|10.850620|9.522377|8.391567|388.023441| |1.668280|1.831989|1.744666|1.866902|2.157975|2.332577|2.110365|4.975822|3.034314|3.974642|6.022318|8.819330|6.986111|6.413259|5.432335|73.726370|36.858105| |1.725574|1.900815|1.807441|1.936715|2.248458|2.438692|2.199060|5.231557|3.213800|4.285308|6.914555|10.729279|7.275802|6.552173|5.278400|56.903635|17.657808|0.500000| |1.606323|1.733972|1.634027|1.718654|1.957364|2.139312|1.985882|4.484829|2.805904|3.562235|5.426330|7.400467|5.486252|5.499365|4.732802|48.355291|12.477900|0.246333|36.858105| |1.502788|1.646385|1.591284|1.710614|1.952857|2.058349|1.862574|4.279968|2.519545|3.125233|4.565480|5.987620|4.772481|4.963065|4.523093|50.433740|12.494150|0.244688|7.574343|36.858105| |1.422183|1.549502|1.501080|1.607750|1.819064|1.908060|1.739121|3.917260|2.291931|2.771049|3.938657|4.946043|4.030652|4.420816|4.206094|42.895646|8.015182|0.163021|6.537157|15.893151|73.516695| |1.462514|1.605847|1.565013|1.690938|1.924134|2.001625|1.804341|4.121270|2.388958|2.915212|4.308216|5.470992|4.150835|4.467850|4.055648|37.947584|7.860954|0.212676|5.347060|14.046148|14.969893|53.358707| |1.341574|1.467595|1.444102|1.561188|1.754422|1.796517|1.626466|3.624573|2.066332|2.437707|3.533196|4.253084|3.228625|3.679097|3.448186|28.320014|5.027275|0.136199|3.945244|7.678196|11.676868|18.439773|36.858105| |1.254176|1.364989|1.346519|1.450702|1.616176|1.647933|1.501599|3.290096|1.868331|2.167077|3.081641|3.636359|2.812297|3.289049|3.168303|25.073240|4.186865|0.107843|3.525151|6.248158|11.695244|10.424925|13.713273|36.858105| |1.165547|1.264099|1.254745|1.350353|1.489366|1.504387|1.376935|2.961567|1.667964|1.896712|2.680948|3.079721|2.358846|2.834542|2.757698|20.132553|3.217943|0.085214|2.813983|4.299553|7.981352|6.941767|7.903639|13.728968|36.858105| |1.150162|1.247960|1.243773|1.340562|1.473619|1.479667|1.353916|2.895513|1.622701|1.831851|2.603024|2.952364|2.224038|2.694500|2.602368|18.277346|2.907288|0.079812|2.535570|3.685077|6.452968|6.212646|6.874130|7.979277|13.861039|36.858105| |1.213840|1.321933|1.316718|1.423273|1.572314|1.580126|1.439624|3.105973|1.741565|1.978974|2.846615|3.239201|2.401599|2.884398|2.740048|19.317090|3.128264|0.088881|2.663949|3.891527|6.405053|7.060773|7.836788|6.839321|7.921931|13.814833|36.858105| |1.313232|1.436674|1.422066|1.540137|1.721244|1.746388|1.581686|3.486101|1.970394|2.288437|3.334129|3.899699|2.882100|3.363723|3.139655|23.553132|3.995704|0.115415|3.244079|5.176686|7.945198|10.890907|13.727488|8.027943|6.973369|8.106441|13.881141|36.858105| |1.389506|1.525093|1.507048|1.634719|1.835563|1.867386|1.685890|3.742421|2.120683|2.476635|3.680410|4.292159|3.070861|3.566019|3.250585|23.782235|4.056658|0.125430|3.254657|4.773343|6.970658|9.796624|8.170748|5.313963|4.683663|5.334382|8.173506|14.263996|97.533100| |1.074035|1.160702|1.161402|1.248581|1.360254|1.358174|1.249248|2.628894|1.467249|1.632667|2.306275|2.570867|1.931403|2.380763|2.317372|15.565873|2.417918|0.066546|2.160177|2.938571|5.215735|4.713460|4.647208|5.293002|8.154786|14.345136|8.181578|5.348440|9.201915|97.533100| |3.250073|4.378219|4.964919|7.476752|12.498466|7.482351|4.982641|12.156129|4.564787|4.006575|4.573824|4.096279|3.223468|5.298590|5.658634|19.634010|2.308765|0.066764|2.041172|2.120510|3.499058|2.872502|1.933032|1.774335|1.634615|1.621008|1.735038|1.902165|4.562163|3.355365|36.858105| |2.905971|3.741169|4.175484|5.711150|7.560761|5.640984|4.156716|9.777909|3.967739|3.624011|4.102357|3.818648|3.125682|5.155031|6.022436|19.966609|2.282770|0.064431|2.022495|2.124878|3.568306|2.838131|1.922657|1.793737|1.653343|1.621674|1.710842|1.866042|4.383924|3.362250|12.397282|36.858105| |2.869642|3.686652|4.372522|6.341371|7.455666|5.042155|3.876995|8.162309|3.474451|3.174051|3.841946|3.516468|2.701805|4.192457|4.348735|16.996311|2.072867|0.060272|1.834626|1.946144|3.215404|2.689834|1.845562|1.695989|1.585086|1.593073|1.711652|1.850865|4.457304|3.327865|12.423257|7.548860|36.858105| |17.544279|8.837399|5.851222|4.288235|3.940030|4.614114|6.770821|6.623054|3.677544|2.863783|3.465883|2.975398|2.191263|3.466759|3.487098|13.310512|1.673063|0.047717|1.625418|1.502719|2.541205|1.974051|1.327706|1.246453|1.155949|1.134959|1.192635|1.291298|3.057712|2.383042|3.010070|2.787632|2.618423|0.500000| |17.542247|8.842247|5.905052|4.313150|3.946595|4.593748|6.697951|6.574642|3.685153|2.877521|3.586727|3.029744|2.174451|3.381887|3.287884|13.050872|1.671528|0.048359|1.616387|1.499774|2.512264|1.992762|1.340454|1.248244|1.159667|1.147291|1.215043|1.316229|3.149504|2.409430|3.011473|2.649742|2.701516|0.302170|0.500000| |17.585068|8.845770|7.232113|4.737903|3.931081|4.170783|5.576990|5.841963|3.098994|2.495066|3.077530|2.675111|1.961813|3.050062|3.065249|12.079771|1.534415|0.043980|1.477019|1.396605|2.359053|1.857584|1.261585|1.184238|1.106763|1.094650|1.152588|1.239338|2.942473|2.310475|3.000886|2.718602|2.738914|0.301780|0.301809|0.500000| |6.955257|8.929659|17.713583|8.918489|5.617094|4.967880|5.661403|6.516419|3.145479|2.565487|3.118311|2.741129|2.042894|3.200712|3.284614|12.680682|1.588690|0.045596|1.496093|1.461842|2.463425|1.962270|1.340508|1.256147|1.177589|1.169699|1.234572|1.324312|3.147650|2.470561|4.067389|3.570812|3.827860|0.150521|0.152557|0.220707|0.500000| |4.099406|5.665834|8.975311|17.730813|8.964173|5.682583|4.990508|7.580980|3.333013|2.809687|3.365460|3.004594|2.284238|3.604821|3.778939|14.284997|1.757155|0.050506|1.612978|1.632079|2.737518|2.210373|1.514674|1.413257|1.324652|1.319909|1.398726|1.502283|3.576544|2.779785|6.935871|5.612182|7.034866|0.099413|0.100113|0.113198|0.217764|0.500000| |7.091967|8.948895|5.686451|4.991238|5.602582|8.912777|17.743638|12.684709|7.600666|4.778749|5.411250|4.295750|3.130912|5.251342|5.033549|17.696193|2.173395|0.062913|2.076643|1.893388|3.141386|2.476239|1.628509|1.502743|1.372324|1.344719|1.428761|1.575519|3.777711|2.785853|4.068277|3.537331|3.257970|0.195103|0.190867|0.141610|0.124588|0.108196|0.500000| |3.917114|4.662832|3.823359|3.880092|4.834432|7.126095|6.852456|16.422910|17.620877|9.112897|10.119347|6.669040|4.516684|7.690815|6.254553|22.833443|2.818052|0.084394|2.640334|2.355576|3.794423|3.084241|1.971525|1.775959|1.595431|1.564518|1.687928|1.902780|4.653684|3.194765|4.109872|3.457141|3.300129|0.105536|0.113198|0.089937|0.088299|0.089811|0.226851|0.500000| |3.882725|4.577020|3.730823|3.767620|4.675293|6.929413|6.761764|16.525325|17.535633|8.946087|8.284018|6.242622|4.729413|8.983592|8.073641|24.471359|2.848188|0.081754|2.712300|2.377731|3.913351|3.023851|1.933594|1.772437|1.585939|1.532825|1.628207|1.829654|4.371452|3.131096|3.996974|3.689225|3.085709|0.112079|0.105512|0.089102|0.086419|0.087375|0.232953|0.300220|0.500000| |2.617356|3.031278|2.795423|3.022138|3.722281|4.370292|3.769187|10.216127|5.994394|6.726415|6.620066|6.450158|6.261977|13.210502|25.914824|36.623769|3.558715|0.095052|3.268293|2.983916|5.038029|3.618173|2.287961|2.132621|1.871376|1.762283|1.840105|2.085673|4.827568|3.558647|3.777826|4.072696|2.926451|0.075431|0.069216|0.064653|0.067608|0.075118|0.107703|0.125054|0.180827|0.500000| |2.679427|3.244036|3.108466|3.566047|4.700796|5.245181|4.056638|13.190836|6.267530|6.935354|6.715977|6.443444|6.185618|13.270610|25.937230|35.641862|3.487650|0.096283|3.017299|3.010663|4.972724|3.794037|2.417832|2.220499|1.958609|1.868452|1.974278|2.241611|5.252604|3.767159|5.251422|5.753422|3.800620|0.074760|0.070555|0.066645|0.074010|0.088919|0.108777|0.130154|0.161772|0.323376|0.500000| |1.719510|1.850221|1.722289|1.797988|2.053455|2.285494|2.139887|4.830706|3.121222|4.030797|6.295683|8.645417|6.062492|6.069541|5.028315|45.211195|8.857909|0.214756|17.606890|5.518089|8.623250|5.872253|3.312358|2.966572|2.445030|2.246850|2.374153|2.841668|6.571389|4.376263|2.107518|2.070839|1.874495|0.048524|0.048262|0.043609|0.043625|0.046468|0.063012|0.081798|0.084437|0.098075|0.087823|0.500000| |1.544033|1.661056|1.569979|1.648855|1.866609|2.028171|1.889582|4.209401|2.601248|3.214313|4.683585|6.033060|4.757434|5.059313|4.583030|45.127691|8.820279|0.173702|17.620266|6.933927|12.633611|6.480959|3.715520|3.503344|2.804817|2.474156|2.531979|3.014024|6.595051|4.775930|1.947001|1.961986|1.749151|0.043637|0.042906|0.039579|0.040073|0.043131|0.054760|0.067376|0.071108|0.089539|0.080847|0.299460|0.500000| |1.506757|1.615051|1.526314|1.598979|1.803280|1.957052|1.831136|4.037723|2.510324|3.101321|4.794778|6.246030|4.379125|4.597671|3.994525|36.023690|8.847189|0.212541|17.538850|6.879273|10.593281|7.263148|4.033695|3.585106|2.880486|2.611951|2.755367|3.353351|7.577077|5.001559|1.875622|1.844553|1.710779|0.042212|0.042329|0.038659|0.039041|0.041871|0.053117|0.066913|0.067181|0.077018|0.072565|0.301232|0.300644|0.500000| |1.528299|1.683964|1.638587|1.773764|2.028922|2.117040|1.900795|4.384812|2.550411|3.146220|4.771467|6.124474|4.439801|4.717036|4.155137|37.130543|7.635691|0.249276|5.125450|9.446721|10.868781|26.084435|9.366309|5.729035|4.287095|4.115443|4.953925|7.702216|19.472896|7.229319|2.226293|2.159203|2.089517|0.041891|0.042686|0.039512|0.041797|0.047183|0.053230|0.067789|0.064895|0.075009|0.079949|0.120495|0.120919|0.142940|0.500000| |1.258969|1.367565|1.344195|1.443928|1.609388|1.649777|1.507337|3.302161|1.884926|2.191566|3.092198|3.668936|2.887694|3.370954|3.280138|26.732804|4.420314|0.108296|3.813820|6.816067|15.126293|9.452069|8.949405|17.831778|8.928410|5.676260|4.943333|5.693441|9.624286|9.599010|1.758009|1.794741|1.662998|0.034927|0.034727|0.032978|0.034810|0.038965|0.042050|0.049444|0.050110|0.061739|0.063117|0.087556|0.109505|0.106068|0.142596|0.500000| |1.111356|1.200939|1.193191|1.280272|1.404212|1.416276|1.302298|2.770944|1.559055|1.756697|2.463023|2.801790|2.157393|2.625683|2.584292|18.376207|2.867504|0.075071|2.578649|3.719021|7.192888|5.608404|5.626791|8.885588|17.750425|8.978026|5.653530|5.006666|8.338270|16.663213|1.534962|1.564620|1.488585|0.030694|0.030655|0.029387|0.031205|0.034955|0.036060|0.041379|0.041479|0.049148|0.050989|0.062707|0.072779|0.073022|0.097825|0.214203|0.500000| |1.190523|1.294943|1.294274|1.398450|1.536685|1.536569|1.403008|2.996407|1.673690|1.881765|2.709880|3.032601|2.223068|2.704390|2.565066|17.362354|2.766896|0.079940|2.389038|3.283216|5.383694|5.746408|5.607221|4.938232|5.632529|8.872367|17.764526|8.937170|16.627423|16.527301|1.693844|1.656700|1.691151|0.032374|0.033170|0.031487|0.033808|0.038310|0.038578|0.045383|0.043355|0.047977|0.051752|0.060200|0.062785|0.068693|0.117546|0.107424|0.124196|0.500000| |3.042778|3.983251|4.212288|5.662702|9.011699|7.285227|4.785275|14.438523|5.272460|4.839506|5.456990|4.855439|3.832418|6.371622|6.552594|22.589155|2.625862|0.076879|2.277774|2.380778|3.869804|3.235216|2.146139|1.942343|1.771168|1.756169|1.897153|2.108686|5.112052|3.600345|17.597858|8.932643|8.993078|0.079042|0.080298|0.076922|0.096983|0.142376|0.113441|0.129489|0.121217|0.115960|0.172051|0.065395|0.059690|0.057816|0.070435|0.053294|0.045831|0.051270|0.500000| |2.930370|3.738564|4.371242|6.003009|6.778473|4.949433|3.915101|7.994761|3.411633|3.073622|3.553284|3.312694|2.672088|4.310790|4.968073|17.355421|2.026128|0.056957|1.822743|1.903043|3.226353|2.543972|1.742283|1.641099|1.526872|1.500116|1.572791|1.697062|3.965518|3.137003|8.758170|17.542380|6.826928|0.077999|0.073021|0.077816|0.106716|0.176661|0.091942|0.084680|0.090642|0.096831|0.124608|0.051809|0.049418|0.046512|0.053480|0.045657|0.040396|0.042473|0.173850|0.500000| 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