Version2.4 2021-05-26T13:21:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 02-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)Nc1ccc(cc1F)Cl)Sc2c3c(nc(n2)C4CC4)n(c(nc3=O)[O-])C5CC5 C25149849 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1ccc(cc1F)Cl)Sc2c3c(nc(n2)C4CC4)n(c(nc3=O)[O-])C5CC5 C01[X(C21H18Cl1F1N5O3S1)] 144 C1 524 O=C([C@H](Sc1nc(nc2c1c(=O)nc(n2C1CC1)[O-])C1CC1)C)Nc1ccc(cc1F)Cl O=C([C@H](Sc1nc(nc2c1c(=O)nc(n2C1CC1)[O-])C1CC1)C)Nc1ccc(cc1F)Cl C[C@@H](Sc1nc(nc2N(C3CC3)C(=NC(=O)c12)[O-])C4CC4)C(=O)Nc5ccc(Cl)cc5F InChIKey=UIRTXMLODHAVOF-SECBINFHSA-M InChI=1S/C21H19ClFN5O3S/c1-9(18(29)24-14-7-4-11(22)8-13(14)23)32-20-15-17(25-16(26-20)10-2-3-10)28(12-5-6-12)21(31)27-19(15)30/h4,7-10,12H,2-3,5-6H2,1H3,(H,24,29)(H,27,30,31)/p-1/t9-/m1/s1 InChI=1/C21H19ClFN5O3S/c1-9(18(29)24-14-7-4-11(22)8-13(14)23)32-20-15-17(25-16(26-20)10-2-3-10)28(12-5-6-12)21(31)27-19(15)30/h4,7-10,12H,2-3,5-6H2,1H3,(H,24,29)(H,27,30,31)/p-1/t9-/m1/s1/fC21H18ClFN5O3S/h24H/q-1 C[C@H](C(=O)Nc1ccc(cc1F)Cl)Sc2c3c(nc(n2)C4CC4)n(c(nc3=O)[O-])C5CC5 C01[X(C21H18Cl1F1N5O3S1)] 144 C01 524 O=C([C@H](Sc1nc(nc2c1c(=O)nc(n2C1CC1)[O-])C1CC1)C)Nc1ccc(cc1F)Cl O=C([C@H](S[C]1[N][C]([N][C]2[C]1[C](=O)[N][C](=O)N2C1CC1)C1CC1)C)N[C]1[CH][CH][C]([CH][C]1F)Cl C[C@@H](S[C]1[N][C]([N][C]2[C]1C(=O)[N]C(=O)N2C3CC3)C4CC4)C(=O)N[C]5[CH][CH][C](Cl)[CH][C]5F InChIKey=GGVWUJMMECCWST-SECBINFHSA-N InChI=1S/C21H18ClFN5O3S/c1-9(18(29)24-14-7-4-11(22)8-13(14)23)32-20-15-17(25-16(26-20)10-2-3-10)28(12-5-6-12)21(31)27-19(15)30/h4,7-10,12H,2-3,5-6H2,1H3,(H,24,29)/t9-/m1/s1 InChI=1/C21H18ClFN5O3S/c1-9(18(29)24-14-7-4-11(22)8-13(14)23)32-20-15-17(25-16(26-20)10-2-3-10)28(12-5-6-12)21(31)27-19(15)30/h4,7-10,12H,2-3,5-6H2,1H3,(H,24,29)/t9-/m1/s1/f/h24H 3440.6107542245 -2259.0310952 1-A 21523.9411 123 401 524 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362.4845 365.8391 381.1677 395.1347 397.8069 413.7052 442.7880 472.5155 488.7470 499.4630 506.0688 518.6172 544.4380 586.9219 599.3700 614.4032 628.3255 652.6645 676.5025 709.8404 712.5377 723.4345 760.6443 776.7535 778.4036 806.5724 821.2824 827.4561 836.1822 849.6536 860.8331 871.3261 879.7395 892.5494 899.0151 906.7476 913.1136 948.5136 955.8011 975.1648 983.0419 992.8984 1018.1358 1021.1208 1029.5722 1068.0369 1100.4452 1105.8222 1147.0172 1181.6465 1184.0719 1187.5965 1191.4257 1197.0467 1205.1015 1205.5746 1212.5288 1221.0194 1229.3620 1247.3327 1255.5770 1258.1929 1261.5065 1298.7272 1306.8581 1312.0193 1320.0734 1322.0764 1322.9629 1341.2502 1362.3269 1375.8813 1387.9988 1392.6692 1445.5370 1455.9686 1470.5583 1478.8359 1516.7837 1537.7489 1563.3325 1575.9080 1599.5536 1603.2183 1610.6139 1633.3645 1641.8462 1648.7048 1666.2149 1667.0760 1676.5013 1715.0995 1747.9141 1754.3482 1801.3063 1812.4872 1848.2959 1937.9702 1954.8536 3227.0254 3284.2010 3298.1700 3307.6961 3308.7789 3310.5937 3318.6740 3319.7926 3334.0871 3373.0755 3389.7065 3398.8805 3399.0909 3413.6710 3414.6589 3417.3849 3473.3515 3855.3929 7.6610 7.5066 8.6868 5.9588 5.5694 5.5836 4.9485 8.1532 2.5461 4.4786 5.8842 4.3174 6.3744 4.6953 6.8864 6.0014 6.0364 6.9794 7.4765 6.2314 7.3281 1.9919 2.4757 3.3115 8.0000 4.5195 8.5286 6.5833 4.3415 4.4510 6.0938 6.3464 5.8520 3.7370 7.5297 9.3929 8.9000 3.4874 4.7207 5.9536 7.2248 8.2531 4.4884 5.9627 4.1826 1.2957 6.4354 4.7461 6.3525 7.2091 5.9669 4.8270 3.9365 1.6945 2.3905 5.9273 2.6669 1.4151 5.4026 2.8972 2.8066 4.6327 1.4689 2.7417 1.3785 4.0382 6.5785 1.3934 3.2382 4.6502 4.1307 2.9325 3.5561 1.3215 1.9204 2.6371 1.7821 2.2122 1.3381 2.0246 1.3701 1.5293 1.6389 1.3360 2.8944 2.2752 2.4641 3.5970 1.8742 1.1132 5.9106 1.4138 2.3772 2.1330 2.5785 1.3915 2.0824 2.2676 1.8842 5.4372 1.5946 2.4495 9.2521 2.7319 1.5847 4.2893 1.5832 1.2511 3.8187 5.6886 1.0935 1.0970 1.0515 1.0484 1.6993 2.4210 1.8049 2.6424 2.5184 11.4936 9.0472 4.2405 6.1200 12.3901 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2249.29 2267.38 2301.40 2306.67 2317.31 2350.05 2362.25 2372.12 2397.31 2398.55 2412.11 2467.65 2514.86 2524.12 2591.68 2607.76 2659.29 2788.31 2812.60 4642.97 4725.23 4745.33 4759.04 4760.59 4763.21 4774.83 4776.44 4797.01 4853.10 4877.03 4890.23 4890.53 4911.51 4912.93 4916.85 4997.38 5547.05 0.398300 0.425358 0.426302 0.336146 -2258.632795 -2258.605737 -2258.604793 -2258.694950 3.023881D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE C[C@H](C(=O)Nc1ccc(cc1F)Cl)Sc2c3c(nc(n2)C4CC4)n(c(nc3=O)[O-])C5CC5 C25149849 RHF 6-31G(d) (6D,10F) C1 474.080292 |X|Y|Z| 129.209043 56.449203 40.525635 66.613183 26 6 7 16 20 5 1 |36.858105| |12.487120|36.858105| |8.897284|17.618463|0.500000| |7.570660|12.453667|0.251496|36.858105| |6.946513|7.969230|0.177280|15.881397|73.516695| |5.072168|7.797315|0.195061|13.948267|15.007145|53.358707| |3.816409|5.019121|0.131422|7.684983|11.775632|18.580599|36.858105| |3.489975|4.182969|0.108396|6.250848|11.811132|10.449184|13.703416|36.858105| |2.783583|3.215178|0.085309|4.300320|8.036692|6.952776|7.892564|13.725613|36.858105| |2.477330|2.896503|0.078333|3.674034|6.471434|6.198439|6.824352|7.942069|13.827778|36.858105| |2.576558|3.121621|0.085467|3.890438|6.437104|7.073038|7.829106|6.852953|7.946689|13.768045|36.858105| |3.106285|3.981573|0.108631|5.169145|7.979571|10.907622|13.694061|8.034867|6.981439|8.063232|13.894440|36.858105| |3.069258|4.030234|0.112997|4.755339|6.977702|9.776259|8.158899|5.315394|4.689680|5.325142|8.193489|14.286203|97.533100| |2.025541|2.289720|0.062383|2.756053|4.926163|4.373733|4.198583|4.752926|7.020424|10.912081|7.036571|4.795178|8.519603|448.794386| |6.805509|10.395534|0.221756|6.880384|8.960314|8.506596|4.372384|3.546718|2.866786|2.701132|3.005216|3.811825|9.345551|17.439509|388.023441| |5.421255|6.825951|0.195419|4.652609|6.598777|5.983373|3.358822|2.804395|2.365087|2.279652|2.540511|3.103218|7.849142|15.193906|75.894254|36.858105| 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|3.770324|3.951009|0.131906|3.115511|4.896676|3.983535|2.456619|2.178072|1.909417|1.846186|2.001483|2.313845|5.644880|12.772238|26.720475|5.262704|4.585213|5.294686|10.920815|12.790896|10.767688|36.858105| |3.780147|4.060141|0.143015|3.327242|5.259857|4.275480|2.655304|2.359289|2.062923|1.987719|2.149436|2.487764|6.001972|13.677640|25.237861|4.465791|3.742450|3.984208|7.058024|7.330724|8.722758|12.661468|36.858105| |4.220891|4.125749|0.138392|3.262026|5.277298|4.005222|2.475255|2.242880|1.953483|1.855673|1.975471|2.273850|5.383002|12.826080|25.313801|4.472569|3.738988|3.970795|7.028130|7.323323|8.758949|12.671136|12.792953|36.858105| |2.760153|2.983753|0.085689|2.486787|3.882520|3.371454|2.138551|1.875686|1.683965|1.675318|1.850729|2.109592|5.345952|11.782728|26.436699|5.296832|8.045913|14.074540|11.187670|5.453568|6.398738|4.060553|3.203379|3.190336|53.358707| |2.587144|2.781420|0.077296|2.372135|3.730566|3.234362|2.075554|1.829720|1.652098|1.647782|1.816879|2.056524|5.189864|11.644337|25.463090|4.595322|6.886872|7.837222|7.126191|4.076724|5.243973|3.180194|2.643033|2.655470|17.891559|36.858105| |2.812188|3.077908|0.083283|2.631814|4.096219|3.610496|2.298152|2.007801|1.800693|1.793963|1.987862|2.271911|5.757393|12.560663|30.138968|5.125554|7.866325|6.801374|6.276566|3.900725|5.411243|3.010097|2.573713|2.581657|10.807986|14.304415|53.358707| |3.424402|3.897069|0.103897|3.225139|4.876785|4.417897|2.717780|2.325268|2.044760|2.022636|2.259648|2.649750|6.779308|13.880814|42.717110|7.447792|12.783338|7.651234|6.946575|4.586257|6.878517|3.376160|2.906277|2.903124|9.362216|8.140499|19.458901|36.858105| |3.586059|4.183959|0.106710|3.573553|5.353991|4.965389|3.041601|2.577615|2.249439|2.220428|2.490316|2.951760|7.529219|15.066069|49.756543|6.649875|8.209196|5.335273|5.509349|3.907313|6.192110|3.002462|2.694085|2.682134|6.515457|5.492692|11.492555|15.640215|73.516695| |2.244666|2.370861|0.065866|2.064650|3.300063|2.814589|1.839221|1.643206|1.500365|1.500295|1.642142|1.830803|4.573110|10.736468|20.836620|3.572378|4.809764|5.490380|5.717599|3.354657|4.269015|2.761396|2.327307|2.347804|11.517047|15.787077|11.501852|5.502311|7.515326|73.516695| |2.392618|2.535205|0.073750|2.156367|3.425645|2.920239|1.886850|1.677729|1.523104|1.518964|1.665724|1.870036|4.691702|10.818476|21.094929|3.990079|5.155860|7.874030|9.503802|4.715206|5.256104|3.896416|3.065046|3.047239|18.040397|7.676952|7.023605|4.530945|6.255184|12.707535|36.858105| |2.054625|2.193563|0.063645|1.922165|3.074502|2.647305|1.744574|1.557011|1.431771|1.443084|1.586031|1.757438|4.424965|10.391219|18.049727|3.211420|3.977499|5.238867|6.495760|3.613077|4.215793|3.149996|2.625238|2.544968|10.289185|6.122830|5.978143|3.770087|5.452295|11.667490|12.813655|36.858105| |2.232866|2.399781|0.071313|2.075196|3.298544|2.849404|1.859975|1.651193|1.508881|1.516367|1.670292|1.865373|4.711156|10.845163|19.311523|3.579197|4.290881|6.071133|8.569819|4.518199|4.937259|3.991713|3.220418|3.051727|10.237169|5.171931|5.430150|3.719503|5.404246|8.686380|12.740994|12.735911|36.858105| |17.589557|8.800920|0.173679|6.822176|12.108629|6.411228|3.680406|3.458262|2.774196|2.448520|2.514540|2.991697|6.555595|16.159985|44.876733|4.702444|3.687434|3.085107|4.137312|3.554641|6.186006|3.167459|3.123365|3.451116|3.529864|2.501334|3.759042|3.335303|6.389331|3.889659|2.244055|1.943942|2.072787|0.500000| |17.604739|8.892542|0.214639|5.522463|8.893544|5.677724|3.239566|2.948124|2.426978|2.207609|2.314227|2.751259|6.273207|14.761567|45.704454|6.056085|4.438790|3.813800|5.370352|4.944652|9.014928|4.356437|4.130199|4.928899|4.161093|2.815309|4.099501|3.651441|6.530761|4.318036|2.644041|2.221209|2.431787|0.300823|0.500000| |17.578948|8.817850|0.213508|6.947232|12.927608|6.404111|3.704497|3.519048|2.816054|2.470070|2.522425|2.992821|6.508843|16.296690|36.021066|4.336900|3.343061|2.944611|4.175120|3.763137|6.475690|3.592260|3.781650|4.243089|3.338736|2.286823|3.324373|2.892121|5.327718|3.582332|2.179236|1.893919|2.068250|0.301530|0.300143|0.500000| |4.768247|7.578159|0.200308|9.435927|10.891391|26.020460|9.366769|5.729703|4.285333|4.096587|4.942164|7.666611|19.257335|24.035789|52.160395|5.138362|4.054821|3.296290|4.301919|3.630837|6.361766|3.136993|3.310212|3.042741|3.771002|2.648146|4.063714|3.738846|7.520394|4.039997|2.361793|2.137479|2.306924|0.121448|0.114462|0.118592|0.500000| |3.855278|4.420294|0.111705|6.823416|15.323840|9.464615|8.953516|17.839950|8.930833|5.662229|4.951096|5.696343|9.621840|31.554161|25.297104|2.794341|2.381815|2.087718|2.812366|2.324810|3.735578|2.195011|2.375828|2.304080|2.514590|1.799614|2.680763|2.279950|4.473224|2.876706|1.655056|1.524914|1.618452|0.107748|0.088251|0.110769|0.142713|0.500000| |2.579925|2.872778|0.076107|3.731185|7.266272|5.627881|5.634295|8.931919|17.750287|8.946781|5.653961|5.010673|8.346588|53.595310|18.140983|2.134739|1.903456|1.709958|2.297976|1.848154|2.850000|1.768054|1.906707|1.825017|2.115032|1.527374|2.253913|1.862065|3.618314|2.482638|1.415179|1.332124|1.400080|0.072139|0.062782|0.073464|0.097965|0.215797|0.500000| |2.308987|2.765949|0.076589|3.287632|5.410830|5.768833|5.616962|4.945852|5.634198|8.837368|17.765573|8.995392|16.805941|53.149606|19.489231|2.385524|2.195041|1.973109|2.603353|2.044541|3.107364|1.908867|2.038268|1.862143|2.467164|1.784623|2.645956|2.182673|4.244335|2.883095|1.640460|1.579481|1.656488|0.062511|0.058605|0.062544|0.117661|0.107564|0.123860|0.500000| |3.139919|3.245924|0.104278|2.654970|4.239198|3.444835|2.174911|1.947461|1.732854|1.688097|1.825485|2.078238|5.072179|11.836728|22.644742|4.327975|4.081012|4.999927|10.460135|8.883529|7.815019|17.743559|8.621919|8.618439|5.559088|3.145942|3.924657|3.115809|4.869584|4.963548|4.197108|3.392968|4.465564|0.075603|0.099474|0.083663|0.075172|0.054330|0.044818|0.048817|0.500000| |3.145991|3.347527|0.113456|2.877720|4.639250|3.770866|2.414987|2.172727|1.933259|1.877920|2.022956|2.299418|5.529044|13.101334|21.202928|3.620110|3.177900|3.434657|5.941850|5.488608|6.486500|8.601532|17.700600|8.593850|3.925175|2.400247|3.150042|2.555714|4.225189|3.825396|2.847605|2.505008|3.083510|0.074262|0.093616|0.088700|0.080545|0.060473|0.049921|0.053765|0.212976|0.500000| |4.184919|4.803886|0.181963|3.934907|6.050651|5.108854|3.104449|2.701432|2.326530|2.237631|2.443793|2.885798|7.000159|15.129662|28.585203|4.893914|3.906098|3.942080|6.585008|6.881982|9.598934|8.615460|17.736290|8.636990|4.270304|2.637130|3.580345|3.039613|5.111304|4.088092|2.912137|2.524117|3.035332|0.094274|0.122109|0.116164|0.110623|0.075063|0.059035|0.063826|0.171882|0.291946|0.500000| |5.429810|4.992173|0.167250|3.761483|6.095901|4.424753|2.677185|2.432392|2.085109|1.953269|2.067176|2.402002|5.616505|13.368922|28.769479|4.908319|3.899003|3.919815|6.543396|6.870576|9.679103|8.620065|8.640421|17.741157|4.241932|2.657580|3.599332|3.033258|5.067923|4.146943|2.886334|2.407386|2.807241|0.117607|0.185037|0.152663|0.092047|0.070404|0.054115|0.053540|0.171808|0.171100|0.212419|0.500000| |3.589688|3.409738|0.109555|2.806704|4.659341|3.465797|2.194372|2.023490|1.786322|1.698301|1.791030|2.028495|4.759663|11.895062|21.277191|3.625818|3.173970|3.419780|5.911142|5.482827|6.510977|8.607342|8.598261|17.700274|3.902953|2.415846|3.163085|2.551838|4.200163|3.874131|2.823331|2.389659|2.842934|0.084315|0.114845|0.102295|0.072375|0.057924|0.046803|0.047110|0.212887|0.209964|0.171100|0.291831|0.500000| |2.350303|2.425282|0.070167|2.057724|3.306194|2.745168|1.777062|1.597309|1.450603|1.437034|1.560692|1.744389|4.314654|10.271177|19.753260|3.667057|4.538334|6.517302|8.561698|4.442539|4.936982|3.817860|2.966861|3.056983|12.237119|6.332090|6.129239|4.001915|5.669581|11.215850|17.703305|8.683569|8.654373|0.061452|0.073006|0.059749|0.060863|0.044109|0.037660|0.042519|0.116509|0.076784|0.076961|0.080435|0.080281|0.500000| |1.876237|1.974315|0.056994|1.745489|2.822173|2.392024|1.590042|1.433538|1.325603|1.334447|1.455724|1.598938|3.982868|9.683898|15.975515|2.764496|3.320675|4.183234|5.366152|3.108465|3.665945|2.803143|2.365613|2.322908|7.639020|4.972142|5.065434|3.200026|4.754428|10.183001|8.666171|17.705948|8.540844|0.049613|0.056278|0.048402|0.053087|0.039123|0.034448|0.040301|0.084664|0.063410|0.062763|0.061052|0.061630|0.214632|0.500000| |2.020143|2.186065|0.063010|1.936444|3.085207|2.701538|1.789260|1.588883|1.465763|1.487460|1.645519|1.821113|4.627853|10.717027|18.306281|3.189606|3.999591|4.965794|5.846942|3.367175|4.072836|2.895668|2.475288|2.372080|9.642171|6.518689|6.501106|3.987742|5.791104|12.508959|8.684084|17.753602|8.591930|0.053406|0.059946|0.051554|0.061018|0.042955|0.037762|0.045782|0.084354|0.065445|0.067421|0.063056|0.061390|0.172820|0.293378|0.500000| |2.329626|2.565083|0.077233|2.223660|3.496559|3.096849|2.015946|1.769392|1.613946|1.631039|1.814827|2.039466|5.228391|11.600306|20.695783|3.873551|4.580691|6.324970|8.996510|4.885076|5.365193|4.245032|3.502224|3.180093|9.557363|4.903728|5.450180|3.886487|5.692892|7.825015|8.633158|8.601553|17.727626|0.059600|0.069766|0.059917|0.070492|0.047834|0.041338|0.050140|0.128336|0.093011|0.093379|0.081020|0.080668|0.172074|0.170247|0.210653|0.500000| |2.122391|2.246717|0.067119|1.951842|3.133906|2.659444|1.746126|1.564711|1.434437|1.437236|1.571285|1.743613|4.353974|10.333243|17.528550|3.185730|3.639966|4.924027|7.559199|4.214411|4.547361|4.006291|3.235504|3.086262|7.602309|4.125791|4.512794|3.147693|4.700643|7.117819|8.623405|8.530435|17.695202|0.054584|0.064370|0.055290|0.059111|0.042782|0.037154|0.043233|0.131060|0.088139|0.082582|0.077341|0.081789|0.213552|0.207054|0.169986|0.293143|0.500000| 2256.812267 -12231.498252 4511.686676 -236.642852 -5699.642160 3440.611002 -2259.031159 2.000983 40D2240000000008 450B4BE3FB7E3D53 448C85A1F0D77FD1 421FAFCC7E400007 37E4B06D38D5E980 443892F32E235C99