Version2.4 2021-05-28T13:22:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(ccc2c(=O)n1c3ccc(cc3)F)C(=O)[O-] C13266663 RHF 6-31G(d) (6D,7F) CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(ccc2c(=O)n1c3ccc(cc3)F)C(=O)[O-] C01[X(C23H20F1N4O4S1)] 153 C1 539 N#C[C@@](C(C)C)(NC(=O)CSc1nc2cc(ccc2c(=O)n1c1ccc(cc1)F)C(=O)[O-])C N#C[C@@](C(C)C)(NC(=O)CSc1nc2cc(ccc2c(=O)n1c1ccc(cc1)F)C(=O)[O-])C CC(C)[C@@](C)(NC(=O)CSC1=Nc2cc(ccc2C(=O)N1c3ccc(F)cc3)C([O-])=O)C#N InChIKey=MEKJQLJPBWGEGX-QHCPKHFHSA-M InChI=1S/C23H21FN4O4S/c1-13(2)23(3,12-25)27-19(29)11-33-22-26-18-10-14(21(31)32)4-9-17(18)20(30)28(22)16-7-5-15(24)6-8-16/h4-10,13H,11H2,1-3H3,(H,27,29)(H,31,32)/p-1/t23-/m0/s1 InChI=1/C23H21FN4O4S/c1-13(2)23(3,12-25)27-19(29)11-33-22-26-18-10-14(21(31)32)4-9-17(18)20(30)28(22)16-7-5-15(24)6-8-16/h4-10,13H,11H2,1-3H3,(H,27,29)(H,31,32)/p-1/t23-/m0/s1/fC23H20FN4O4S/h27H/q-1 CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(ccc2c(=O)n1c3ccc(cc3)F)C(=O)[O-] C01[X(C23H20F1N4O4S1)] 153 C01 539 N#C[C@@](C(C)C)(NC(=O)CSc1nc2cc(ccc2c(=O)n1c1ccc(cc1)F)C(=O)[O-])C N#C[C@@](C(C)C)(NC(=O)CSC1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1[C]1[CH][CH][C]([CH][CH]1)F)[C](=O)=O)C CC(C)[C@@](C)(NC(=O)CSC1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1[C]3[CH][CH][C](F)[CH][CH]3)[C](=O)=O)C#N InChIKey=WGNLHNNSMDCENH-QHCPKHFHSA-N InChI=1S/C23H20FN4O4S/c1-13(2)23(3,12-25)27-19(29)11-33-22-26-18-10-14(21(31)32)4-9-17(18)20(30)28(22)16-7-5-15(24)6-8-16/h4-10,13H,11H2,1-3H3,(H,27,29)/t23-/m0/s1 InChI=1/C23H20FN4O4S/c1-13(2)23(3,12-25)27-19(29)11-33-22-26-18-10-14(21(31)32)4-9-17(18)20(30)28(22)16-7-5-15(24)6-8-16/h4-10,13H,11H2,1-3H3,(H,27,29)/t23-/m0/s1/f/h27H 3331.7810926121 -1896.9054583 1-A 21896.9759 122 417 539 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45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 7 7 6 8 6 16 6 7 6 6 6 6 6 6 6 8 7 6 6 6 6 6 6 9 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 16430.6326 24587.2210 39506.5429 0.99956 -0.02943 -0.00424 0.02942 0.99957 -0.00204 0.00430 0.00191 0.99999 1 0.00527 0.00352 0.00219 0.10984 0.07340 0.04568 14.51 27.03 35.99 37.17 53.83 66.78 69.49 88.19 119.32 129.04 134.15 147.07 155.62 166.03 205.78 207.06 225.16 249.46 282.20 303.56 319.75 331.94 359.47 360.85 389.76 400.52 440.06 455.98 477.09 507.19 541.67 562.90 568.14 581.08 604.19 629.28 638.30 645.53 676.64 679.51 693.43 726.09 735.85 771.72 827.06 852.56 881.83 911.56 919.95 961.19 967.91 982.48 1005.65 1008.14 1014.09 1057.72 1080.52 1121.93 1145.36 1171.82 1240.79 1256.10 1260.36 1277.15 1288.42 1316.61 1323.95 1325.45 1377.33 1407.53 1458.03 1467.60 1478.65 1483.70 1510.05 1518.35 1521.03 1528.83 1552.17 1554.49 1570.65 1606.18 1619.37 1682.61 1686.36 1698.24 1718.90 1721.54 1759.74 1825.00 1833.57 1834.87 1866.36 1871.68 1882.15 1903.53 1904.90 1913.92 1962.75 1983.62 1991.92 2001.84 2022.96 2064.70 2121.81 2139.12 2146.73 2157.08 2183.09 2251.48 2254.02 2256.49 2257.10 2280.92 2294.97 2345.18 2352.43 2360.70 2361.98 2379.84 2384.54 2400.87 2441.48 2452.79 2518.63 2585.36 2587.11 2614.74 2630.12 2779.53 2793.68 2835.49 3753.56 4599.03 4626.46 4636.48 4646.63 4707.11 4713.08 4725.76 4735.52 4740.02 4757.99 4780.09 4818.62 4874.37 4876.55 4878.25 4900.35 4902.24 4920.91 4930.44 5594.90 0.429235 0.458456 0.459400 0.364395 -1896.476223 -1896.447002 -1896.446058 -1896.541063 3.186483D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(ccc2c(=O)n1c3ccc(cc3)F)C(=O)[O-] C13266663 RHF 6-31G(d) (6D,10F) C1 467.118930 |X|Y|Z| 90.951600 114.136601 24.440441 63.306471 16 6 7 14 2 |36.858105| |12.428026|36.858105| |7.602331|12.404411|36.858105| |7.385447|12.204406|7.374444|36.858105| |6.348925|7.417184|4.830839|12.383950|36.858105| |6.203790|7.689202|6.435740|12.765141|7.740624|36.858105| |5.075659|5.564102|5.258117|7.255958|5.541546|16.787064|53.358707| |4.996333|7.836251|6.410188|13.085381|7.751994|7.876838|7.530690|53.358707| |3.774684|5.075724|4.517444|7.611500|6.168032|6.303638|6.763640|19.046055|36.858105| |3.516446|4.379951|3.851739|6.652554|6.162494|6.383443|7.227462|11.518309|15.919938|73.516695| |3.074095|4.002122|3.839164|5.011410|4.291977|4.325682|5.017496|10.827648|12.565595|14.093698|36.858105| |2.451463|2.970310|2.858590|3.632329|3.388196|3.399581|4.195697|6.507193|6.945365|11.596575|10.531523|388.023441| |2.147062|2.570109|2.545358|2.934065|2.728883|2.717134|3.391601|5.096475|4.650532|7.398840|7.061117|75.932201|36.858105| |2.220133|2.692761|2.709776|2.977852|2.715512|2.695892|3.329638|5.244733|4.488381|6.766916|6.976854|51.225703|15.135047|53.358707| |1.962036|2.324976|2.366109|2.488038|2.296507|2.275847|2.850592|4.179047|3.397159|5.293629|4.651038|34.277197|8.325120|18.599850|36.858105| |1.963489|2.323171|2.398727|2.404298|2.202159|2.178662|2.722499|3.980637|3.076323|4.742666|4.014256|26.884420|5.375836|10.803136|13.685996|36.858105| |1.739657|2.012896|2.082179|2.056228|1.907072|1.886618|2.385182|3.294924|2.515894|3.978378|3.112172|21.475589|4.058150|7.066601|7.913186|13.808958|36.858105| |1.574859|1.798473|1.845965|1.858545|1.745969|1.728976|2.207168|2.940558|2.283435|3.694251|2.784872|20.321556|3.875462|6.223296|6.870863|7.936640|13.573143|36.858105| |1.572424|1.797099|1.828945|1.893446|1.789072|1.773563|2.270317|3.012285|2.400222|3.928270|2.964824|22.921058|4.616541|7.010571|7.891443|6.855196|7.892438|13.879047|36.858105| |1.734683|2.011324|2.035979|2.159253|2.029999|2.013584|2.560083|3.518148|2.880237|4.671317|3.726037|30.027598|6.982068|10.683828|13.679750|7.904073|6.832265|7.939482|13.610059|36.858105| |1.692374|1.948457|1.950470|2.136720|2.033771|2.021400|2.589859|3.457820|2.919852|4.884963|3.721647|33.637328|7.838397|9.154811|7.736144|5.092914|4.486731|5.095924|7.665674|13.068436|36.858105| |1.538696|1.745393|1.744428|1.906097|1.833409|1.823416|2.359944|3.015472|2.520474|4.310190|3.068782|27.424422|5.423939|6.436058|5.309632|3.991708|3.771573|4.476297|6.597376|8.040290|15.882091|73.516695| |1.867258|2.174624|2.154948|2.451414|2.330547|2.320733|2.956886|4.051894|3.585101|6.037895|4.749622|50.374495|13.754203|11.066768|6.983552|4.624581|3.820510|3.962361|5.133119|7.905660|13.535778|15.013912|53.358707| |1.779837|2.039945|2.001407|2.331208|2.257724|2.254401|2.912917|3.750485|3.358987|5.979321|4.114535|46.161844|7.737287|7.126968|4.578365|3.431218|2.978187|3.117657|3.882997|5.112909|7.854395|12.700137|18.090697|36.858105| |1.714172|1.949362|1.937914|2.224506|2.130538|2.212969|2.915929|3.517860|3.124485|5.679584|3.671903|38.750792|5.747923|5.812258|3.809392|2.994651|2.651155|2.774208|3.369391|4.187234|5.831832|10.220507|10.623638|13.758535|36.858105| |1.612355|1.803625|1.779679|2.060832|2.006419|2.079476|2.775759|3.171087|2.782421|5.221536|3.091678|30.737371|4.173698|4.498088|2.998235|2.466019|2.230469|2.332882|2.758188|3.252329|4.233285|7.824993|6.987042|7.933531|13.768416|36.858105| |1.574276|1.746317|1.695956|1.999796|1.993317|1.998367|2.653235|3.043548|2.658886|5.052256|2.896370|28.371403|3.774767|4.123833|2.760462|2.297431|2.091032|2.187092|2.566596|2.985785|3.831079|7.168458|6.212880|6.952063|8.027492|13.828664|36.858105| |1.621310|1.806050|1.733654|2.070596|2.091164|2.023678|2.645060|3.179718|2.787665|5.239814|3.083761|30.697393|4.170863|4.496347|2.999460|2.467591|2.232811|2.335963|2.762026|3.255398|4.237733|7.838309|6.987621|7.933450|6.863928|7.892587|13.828581|36.858105| |1.724919|1.952460|1.879319|2.236797|2.232214|2.146556|2.766478|3.529708|3.132014|5.703270|3.658919|38.674203|5.740813|5.808668|3.811907|2.997460|2.655054|2.779325|3.376282|4.193694|5.843242|10.249476|10.625830|13.758787|7.943786|6.864084|8.027593|13.768377|36.858105| |1.472911|1.611065|1.561526|1.835086|1.846009|1.852868|2.486076|2.733083|2.344261|4.502895|2.474611|22.866392|3.000332|3.412698|2.313993|1.979574|1.825703|1.904748|2.190949|2.476502|3.038335|5.712609|4.710127|4.678612|5.312490|8.167484|14.306862|8.168151|5.312704|97.533100| |1.694846|1.941338|2.026400|1.933357|1.791241|1.770935|2.242481|3.035570|2.249817|3.562887|2.678995|17.880205|3.134479|5.243729|4.968005|7.481469|12.253855|7.413589|4.964141|4.386523|3.284227|5.143574|3.989282|2.404909|2.190233|1.893123|1.789403|1.895232|2.193475|3.579986|36.858105| |1.846157|2.131219|2.244420|2.085873|1.912804|1.889767|2.376089|3.281083|2.378265|3.714550|2.812785|18.005885|3.061336|5.188959|4.584016|6.892103|8.107167|5.255349|3.999708|3.822691|2.972431|4.622977|3.766979|2.290802|2.094844|1.820066|1.723109|1.821936|2.097683|3.460299|15.497631|73.516695| |1.529937|1.726656|1.796817|1.719175|1.607722|1.590404|2.030077|2.655462|1.972290|3.172468|2.301911|15.705751|2.705926|4.335362|4.006568|5.293561|8.114360|6.855225|4.589137|3.826264|2.971527|4.819320|3.556366|2.195163|2.019131|1.767205|1.677162|1.769324|2.022260|3.382818|15.507062|15.153724|73.516695| |17.564808|8.856302|7.178238|5.430263|4.744991|4.753353|5.614311|5.664148|3.237643|5.315931|2.760118|15.821829|1.998516|2.842935|1.874791|1.902560|1.701287|1.534906|1.518844|1.659366|1.604958|2.600900|2.380986|1.658384|1.598705|1.501975|1.463862|1.506255|1.603872|3.086241|1.679757|3.274299|2.702882|0.500000| |17.596081|8.704874|5.500730|6.611383|7.014305|5.367020|6.046973|6.253682|3.599398|6.086798|2.935176|16.965753|2.085511|2.915433|1.897667|1.891302|1.682110|1.530737|1.532451|1.688310|1.654647|2.684091|2.484540|1.750075|1.674573|1.583913|1.562504|1.620109|1.717277|3.300469|1.636042|3.152200|2.635188|0.302987|0.500000| |17.555289|8.751214|6.738991|6.729482|5.767245|6.905823|8.268249|6.201742|3.600874|6.174408|2.907060|16.881287|2.059668|2.863375|1.860432|1.846527|1.643096|1.499886|1.505646|1.660130|1.633700|2.654663|2.458852|1.740260|1.695676|1.607057|1.564906|1.596619|1.683549|3.313558|1.594332|3.062551|2.572159|0.302072|0.300916|0.500000| |8.928978|17.506741|8.881228|8.994126|6.859494|5.637961|5.876623|10.126849|4.901550|7.301054|4.072815|21.210382|2.640068|3.831520|2.441141|2.470314|2.132431|1.886423|1.871156|2.091001|2.002580|3.174382|3.022838|2.057946|1.937522|1.781708|1.734687|1.814853|1.980135|3.585121|2.068472|4.077071|3.250590|0.211733|0.216226|0.173650|0.500000| |6.936295|8.762112|17.571635|6.565648|4.446018|7.045215|8.537524|7.470376|4.174652|6.633914|3.508559|19.332864|2.396341|3.410385|2.197306|2.203384|1.930847|1.733534|1.728620|1.919203|1.859381|2.979555|2.799325|1.936203|1.903170|1.763124|1.673127|1.691430|1.814465|3.488524|1.872472|3.642245|2.979190|0.179199|0.139785|0.200934|0.173312|0.500000| |5.480556|8.652726|17.582061|6.743538|4.448638|5.839956|6.566323|9.776963|5.067290|7.292130|4.505557|22.792418|2.882093|4.254432|2.694022|2.740658|2.336438|2.046124|2.024065|2.274461|2.157655|3.390976|3.256622|2.185920|2.111010|1.910118|1.802634|1.843451|2.022625|3.696939|2.256988|4.474259|3.512938|0.143907|0.121948|0.138465|0.208673|0.302477|0.500000| |6.975667|8.838703|17.565221|5.427880|4.037148|4.790353|5.642673|6.652516|3.674650|5.668944|3.279978|17.913697|2.311959|3.384766|2.223355|2.297296|2.023260|1.786964|1.749953|1.921283|1.823104|2.913566|2.697978|1.835245|1.774194|1.633088|1.560951|1.598268|1.730113|3.246339|2.007151|3.990845|3.176010|0.217901|0.143668|0.165977|0.216057|0.301657|0.303037|0.500000| |5.952559|6.953589|4.535818|8.851604|17.560897|5.608036|5.839096|9.453963|5.509837|9.187226|4.168983|23.247574|2.719748|3.744866|2.345602|2.273655|1.969565|1.792010|1.823903|2.061525|2.043211|3.266510|3.156305|2.218574|2.061760|1.930498|1.930066|2.051791|2.210545|4.009102|1.860156|3.550972|2.960504|0.130434|0.193518|0.139379|0.210542|0.111032|0.117603|0.109988|0.500000| |4.724443|5.447055|4.025849|8.827464|17.655996|6.914456|7.211619|9.764179|6.871725|13.929791|4.593304|26.948856|2.921608|3.848676|2.361909|2.218665|1.916316|1.772342|1.839592|2.106569|2.147547|3.445847|3.406016|2.465772|2.320817|2.199517|2.203442|2.320387|2.463260|4.583819|1.775572|3.332568|2.839299|0.104425|0.140742|0.125845|0.142783|0.105877|0.107728|0.094459|0.300196|0.500000| |6.962869|6.616033|4.456058|8.744660|17.611681|7.156883|7.586021|7.629382|4.689561|8.649351|3.482801|20.501906|2.374024|3.208661|2.033857|1.962558|1.725120|1.589945|1.624836|1.821919|1.828938|2.964142|2.818532|2.026583|1.935128|1.845983|1.839033|1.913014|2.012304|3.882623|1.634919|3.096405|2.631600|0.140163|0.233951|0.186508|0.162461|0.118779|0.109557|0.106485|0.299906|0.301880|0.500000| |4.807736|7.775651|7.032098|9.059445|6.024173|6.037425|6.231834|26.088672|9.410343|10.885265|7.744007|31.968497|3.800869|5.606822|3.304287|3.236650|2.643972|2.309287|2.329494|2.711627|2.594199|3.987152|4.063471|2.687933|2.502350|2.228816|2.128641|2.231795|2.506624|4.286510|2.456705|4.808987|3.770382|0.116848|0.120817|0.117861|0.229696|0.154130|0.243668|0.152437|0.166038|0.150576|0.129585|0.500000| |3.047612|3.961292|3.716859|4.708646|4.204894|3.848797|4.433922|9.806625|8.891270|10.881562|17.631401|56.544497|6.805180|10.269935|5.055111|4.475015|3.391523|2.968153|3.111815|3.899464|3.747928|5.450194|6.268625|3.859861|3.329542|2.820161|2.699402|2.945509|3.540135|5.214505|2.918533|5.508544|4.398093|0.076903|0.081995|0.078155|0.118105|0.091622|0.120038|0.090598|0.120258|0.121839|0.094399|0.216248|0.500000| |3.018003|3.954283|4.073484|4.668904|3.795331|4.194952|4.973217|9.680723|8.899308|10.977147|17.615203|56.452161|6.636617|9.807050|4.894907|4.332882|3.311148|2.911406|3.056734|3.818440|3.693813|5.394813|6.186992|3.843937|3.558227|2.964686|2.706854|2.813290|3.306444|5.234102|2.856809|5.382863|4.320673|0.076543|0.078178|0.079771|0.110159|0.103831|0.139693|0.096659|0.101726|0.108539|0.088150|0.211501|0.304785|0.500000| 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