Version2.1 2021-01-12T23:05:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCn1c2ccc(cc2nc1S[C@@H](C)C(=O)c3c(c(c([nH]3)C)C(=O)OC)C)S(=O)(=O)N C23044359 RHF 6-31G(d) (6D,7F) CCCn1c2ccc(cc2nc1S[C@@H](C)C(=O)c3c(c(c([nH]3)C)C(=O)OC)C)S(=O)(=O)N C01[X(C21H26N4O5S2)] 168 C1 540 CCCn1c(S[C@H](C(=O)c2[nH]c(c(c2C)C(=O)OC)C)C)nc2c1ccc(c2)S(=O)(=O)N CCCn1c(S[C@H](C(=O)c2[nH]c(c(c2C)C(=O)OC)C)C)nc2c1ccc(c2)S(=O)(=O)N CCCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc3cc(ccc13)[S](N)(=O)=O InChIKey=XEUPOYAJKTXPBW-ZDUSSCGKSA-N InChI=1S/C21H26N4O5S2/c1-6-9-25-16-8-7-14(32(22,28)29)10-15(16)24-21(25)31-13(4)19(26)18-11(2)17(12(3)23-18)20(27)30-5/h7-8,10,13,23H,6,9H2,1-5H3,(H2,22,28,29)/t13-/m0/s1 InChI=1/C21H26N4O5S2/c1-6-9-25-16-8-7-14(32(22,28)29)10-15(16)24-21(25)31-13(4)19(26)18-11(2)17(12(3)23-18)20(27)30-5/h7-8,10,13,23H,6,9H2,1-5H3,(H2,22,28,29)/t13-/m0/s1/f/h22H2 CCCn1c2ccc(cc2nc1S[C@@H](C)C(=O)c3c(c(c([nH]3)C)C(=O)OC)C)S(=O)(=O)N C01[X(C21H26N4O5S2)] 168 C01 540 CCCn1c(S[C@H](C(=O)c2[nH]c(c(c2C)C(=O)OC)C)C)nc2c1ccc(c2)S(=O)(=O)N CCCN1[C]([N][C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N)S[C@H](C(=O)[C]1[C]([C]([C]([NH]1)C)C(=O)OC)C)C CCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1S[C@@H](C)C(=O)[C]3N[C](C)[C]([C]3C)C(=O)OC)[S](N)(=O)=O InChIKey=XEUPOYAJKTXPBW-ZDUSSCGKSA-N InChI=1S/C21H26N4O5S2/c1-6-9-25-16-8-7-14(32(22,28)29)10-15(16)24-21(25)31-13(4)19(26)18-11(2)17(12(3)23-18)20(27)30-5/h7-8,10,13,23H,6,9H2,1-5H3,(H2,22,28,29)/t13-/m0/s1 InChI=1/C21H26N4O5S2/c1-6-9-25-16-8-7-14(32(22,28)29)10-15(16)24-21(25)31-13(4)19(26)18-11(2)17(12(3)23-18)20(27)30-5/h7-8,10,13,23H,6,9H2,1-5H3,(H2,22,28,29)/t13-/m0/s1/f/h22H2 3505.9332587628 -2197.4730421 1-A 26083.1819 126 414 540 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5627.11 0.495677 0.527428 0.528372 0.427825 -2196.977365 -2196.945614 -2196.944670 -2197.045217 3.372363D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE CCCn1c2ccc(cc2nc1S[C@@H](C)C(=O)c3c(c(c([nH]3)C)C(=O)OC)C)S(=O)(=O)N C23044359 RHF 6-31G(d) (6D,10F) C1 478.134464 |X|Y|Z| 70.588296 28.191974 142.497990 65.698528 17 6 7 16 13 3 1 |36.858105| |12.467832|36.858105| |7.530771|12.464989|36.858105| |4.965961|7.647409|13.084925|53.358707| |4.049619|5.699313|7.540507|18.837508|36.858105| |3.858901|5.035315|5.997924|10.241865|13.682704|36.858105| |3.046405|3.750957|4.206811|7.005476|8.069035|13.850720|36.858105| |2.657344|3.264220|3.653401|6.370344|6.996167|7.896645|13.587980|36.858105| |2.708018|3.407304|3.900654|7.356182|7.894710|6.705525|7.814848|13.803342|36.858105| |3.247398|4.318125|5.258314|11.773379|13.683833|7.808622|6.891797|8.066207|13.726474|36.858105| |3.236830|4.291225|5.249312|11.639457|8.392349|5.299871|4.616593|5.156240|7.603093|13.797547|53.358707| |3.992947|5.585040|7.503385|18.951717|8.708887|5.344011|4.256242|4.301103|5.477792|9.001994|20.153712|36.858105| |3.897702|4.967644|6.009646|9.540391|4.919510|3.665458|3.068162|3.081084|3.690164|4.955684|9.523948|10.817539|388.023441| |2.854535|3.447265|3.919005|6.402262|3.925482|3.050414|2.727314|2.890791|3.571973|4.449558|8.922865|6.976624|74.067762|36.858105| |2.770738|3.414302|3.792287|6.483524|4.179336|3.213879|2.923209|3.183882|4.071986|5.046668|10.685983|7.196914|57.421428|17.671603|0.500000| |2.511621|2.941184|3.457652|5.589332|3.595046|2.868413|2.617569|2.804651|3.443705|4.115689|7.714928|5.611894|48.410054|12.414315|0.245511|36.858105| |2.621594|3.028023|3.252274|4.907826|3.066389|2.507810|2.269301|2.373266|2.814474|3.331854|5.959873|4.704539|50.020692|12.463984|0.243484|7.596621|36.858105| |2.743874|3.077400|3.270475|4.677911|2.864203|2.381030|2.130581|2.180599|2.522230|2.985024|5.122341|4.253748|47.816571|8.074318|0.166201|5.944288|15.890402|73.516695| |2.234397|2.545917|2.668277|4.033175|2.647194|2.221937|2.065091|2.194177|2.588553|2.931886|5.038054|3.712894|33.521539|7.437607|0.194086|5.774362|12.999981|14.441407|36.858105| |2.002793|2.222548|2.286478|3.359705|2.233573|1.924021|1.802813|1.900870|2.189938|2.425819|3.983425|2.953001|25.839112|4.898523|0.129375|4.217177|7.393815|11.253803|13.877960|36.858105| |1.800415|1.998756|2.047999|3.039048|2.076224|1.810468|1.726370|1.842959|2.118725|2.286135|3.678307|2.637227|21.638605|4.026198|0.113487|3.629180|5.162672|7.789006|8.489664|13.332540|36.858105| |1.846012|2.086737|2.158265|3.288119|2.279674|1.970164|1.895171|2.059972|2.412405|2.580713|4.202863|2.905513|22.966379|4.484341|0.134913|4.044105|5.246170|7.382178|8.492698|8.373824|13.761813|36.858105| |2.089612|2.407732|2.528891|3.932836|2.678342|2.254159|2.139008|2.329206|2.792172|3.076918|5.264159|3.626646|29.467680|6.508769|0.202475|5.453526|7.609175|9.409493|13.682040|8.554756|8.695089|14.303678|53.358707| |2.159303|2.531763|2.693244|4.319581|2.986773|2.478254|2.365512|2.623472|3.229790|3.554435|6.241546|4.082354|31.315880|7.148738|0.256077|6.009911|6.820938|8.505613|8.932141|5.978740|6.059497|9.284185|26.100160|0.500000| |1.686294|1.903546|1.964609|3.010177|2.147629|1.885459|1.850964|2.041491|2.378204|2.458696|3.877136|2.606175|19.485567|3.604045|0.111564|3.391453|3.841727|5.645843|5.194478|5.077379|7.260487|12.721827|10.505049|0.196497|36.858105| |1.599347|1.748235|1.775326|2.598442|1.795873|1.595146|1.533579|1.630398|1.841910|1.955337|3.057034|2.195139|17.592830|3.075063|0.086541|2.861484|3.735230|6.011887|5.171700|7.259301|12.993063|7.639030|7.223912|0.117965|6.050277|36.858105| |1.489798|1.628350|1.652281|2.427943|1.702508|1.525080|1.481683|1.584829|1.782608|1.862830|2.871139|2.033364|15.841175|2.731485|0.078317|2.583497|3.156568|5.065424|4.162497|5.151644|8.094522|6.628186|6.232270|0.107556|6.521891|15.927834|73.516695| |1.564052|1.686115|1.702991|2.450850|1.680492|1.501375|1.435121|1.508364|1.686547|1.800276|2.794677|2.044901|16.637957|2.809274|0.077087|2.619197|3.470424|5.884337|4.508246|6.531032|8.156133|5.253041|5.745113|0.096599|4.273946|14.382157|15.318481|73.516695| |1.410197|1.505773|1.514131|2.164318|1.497582|1.354445|1.302653|1.365771|1.510136|1.594863|2.433301|1.777200|14.181197|2.325118|0.064130|2.201974|2.759445|4.748232|3.379959|4.396863|5.223143|3.949187|4.441820|0.078103|3.537800|8.155221|12.924252|23.918216|36.858105| |1.967930|2.129553|2.169965|3.089898|2.034633|1.775362|1.652560|1.714035|1.938265|2.150981|3.457002|2.638726|23.511703|4.029142|0.102575|3.562445|5.908172|11.022694|7.405611|12.674070|7.267903|5.101730|7.021761|0.114685|3.683951|5.821766|7.584401|11.676979|4.558929|36.858105| |2.156176|2.530466|2.734832|4.446764|4.246757|4.741136|6.982557|10.804612|7.016301|4.772054|4.968528|3.120857|17.291641|2.371328|0.072173|2.342611|2.014110|3.299273|1.914203|1.691583|1.670501|1.866451|2.798304|0.063751|1.895108|1.502845|2.631399|2.468552|1.271486|1.529105|388.023441| |1.979818|2.318905|2.492081|4.078483|3.720005|3.814254|4.930925|7.364513|6.622611|4.470129|4.948073|3.010744|17.027678|2.432562|0.075292|2.416863|2.071235|3.345142|2.006686|1.771886|1.775564|2.014237|2.999876|0.069096|2.086617|1.597587|2.820339|2.596860|1.336990|1.581487|94.578588|73.516695| |2.116174|2.444801|2.556516|3.998949|3.719043|4.364985|6.293183|7.296245|5.046187|3.887454|4.187360|2.743141|15.592915|2.104300|0.063509|2.047660|1.825911|3.026367|1.740354|1.556717|1.537545|1.698526|2.519615|0.056603|1.722850|1.396063|2.447742|2.308102|1.196279|1.421297|94.632107|13.600141|73.516695| |2.006715|2.297809|2.538145|4.016627|3.705432|4.178596|5.742096|7.075490|5.244970|3.985695|4.329519|2.799925|15.907688|2.178462|0.064713|2.218117|1.860589|3.078357|1.760531|1.566649|1.541764|1.705831|2.546471|0.057435|1.724743|1.394782|2.440520|2.305638|1.192552|1.429603|81.965689|13.468412|13.820910|53.358707| |17.543454|8.769868|6.818591|6.239838|3.642817|3.376795|2.722068|2.430656|2.516387|3.019826|4.233181|3.883093|29.052975|2.944260|0.077438|2.597463|2.752674|5.259094|2.311731|2.080513|1.846034|1.872096|2.889166|0.060322|1.691880|1.637529|2.693083|2.868525|1.451062|2.074243|14.181149|3.295591|3.443694|2.554230|0.500000| |17.535218|8.761993|6.816681|6.250209|3.940638|3.965543|3.124190|2.659095|2.643276|3.110584|4.096112|3.615787|24.256706|2.579901|0.069754|2.336168|2.352454|4.342824|2.028173|1.826540|1.657420|1.704377|2.608474|0.055206|1.572159|1.482233|2.469126|2.575291|1.314180|1.792719|15.429348|3.492319|3.813853|2.789457|0.301375|0.500000| |17.570770|8.802990|5.485371|5.583105|3.510327|3.405125|2.786292|2.457058|2.488961|2.912291|3.946905|3.456816|24.273870|2.608357|0.071145|2.282483|2.450203|4.555652|2.128400|1.932232|1.747639|1.783217|2.716950|0.056959|1.635369|1.564845|2.597239|2.729597|1.391160|1.907896|14.470422|3.340860|3.599685|2.558204|0.302006|0.301954|0.500000| |8.839477|17.553567|8.887619|9.494505|5.145373|4.330564|3.393875|3.090659|3.331333|4.236612|6.088087|5.895249|40.491397|3.853529|0.106389|3.133030|3.439879|6.232834|2.860285|2.478753|2.205025|2.295227|3.636052|0.077572|2.066422|1.910704|3.140963|3.274086|1.631322|2.368956|17.264412|4.047440|4.145229|2.965806|0.210550|0.172654|0.212389|0.500000| |8.833539|17.541427|8.875976|9.532927|6.101193|5.835285|4.283457|3.604122|3.643268|4.499263|5.705409|5.074026|29.870483|3.132172|0.088830|2.705352|2.743825|4.852077|2.372198|2.081300|1.904911|2.007476|3.122893|0.067585|1.860795|1.677523|2.803376|2.859861|1.445057|1.975439|19.662355|4.428409|4.839574|3.350485|0.172672|0.210021|0.212463|0.303617|0.500000| |6.875428|8.808361|17.586339|12.603896|7.101750|6.559884|4.472420|3.697859|3.760855|4.815347|6.111837|5.757282|32.976953|3.318612|0.089635|3.071301|2.794950|4.993497|2.348434|2.042253|1.851416|1.949456|3.063198|0.066528|1.797842|1.623986|2.706069|2.775078|1.400162|1.947818|19.787376|4.405586|4.660557|3.602083|0.169217|0.203844|0.140497|0.173650|0.211057|0.500000| |6.865814|8.815014|17.609225|12.547913|5.718062|4.612196|3.491512|3.154487|3.426696|4.506968|6.601927|7.066112|49.435629|4.219020|0.107881|3.745828|3.542079|6.537217|2.819607|2.413859|2.123884|2.210796|3.544785|0.076043|1.982484|1.833202|3.006948|3.149005|1.567739|2.321381|17.372812|4.035379|4.036520|3.139484|0.203516|0.168871|0.140391|0.211906|0.173619|0.304692|0.500000| |4.360392|5.473620|6.308123|8.964563|8.799914|17.740347|8.928840|5.619754|4.866257|5.571883|5.847889|4.596544|24.174413|2.771309|0.079432|2.604375|2.336760|4.021536|2.065387|1.810268|1.695440|1.820529|2.811425|0.062145|1.734455|1.504450|2.552332|2.539329|1.294134|1.694328|27.864501|5.690619|6.772510|4.912738|0.102943|0.130736|0.105465|0.123017|0.181124|0.213137|0.131953|0.500000| |2.827328|3.335624|3.616680|5.604415|5.696147|8.961254|17.754274|8.888297|5.610858|4.965315|4.987513|3.461155|18.773758|2.366441|0.069761|2.286535|2.015402|3.395779|1.851530|1.638506|1.576145|1.717270|2.602784|0.058127|1.686617|1.414764|2.439447|2.364459|1.215893|1.514471|47.692361|8.093965|12.531564|8.050086|0.070047|0.082080|0.072860|0.083440|0.106237|0.109120|0.084938|0.215113|0.500000| |2.396125|2.943550|3.300475|5.956061|5.614470|4.868600|5.584962|8.889760|17.770281|8.851424|9.150418|4.741900|24.395690|3.550255|0.114971|3.485149|2.818592|4.416820|2.662247|2.251436|2.215853|2.570570|4.026090|0.096748|2.589092|1.925719|3.341072|3.099997|1.561076|1.964905|47.345009|13.700083|8.332537|6.813597|0.062708|0.064612|0.061895|0.081682|0.086037|0.087676|0.083213|0.106119|0.123661|0.500000| |2.213977|2.554638|2.912733|4.638990|3.108909|2.554057|2.391181|2.600887|3.171824|3.605180|6.427264|4.433367|36.022738|8.790370|0.210351|17.544264|6.915937|9.367572|6.245583|4.588579|4.087721|4.700424|8.659836|0.194412|3.920194|3.175361|5.111287|5.054097|2.371484|3.714234|15.914693|4.188046|3.478259|2.886873|0.063248|0.057516|0.056729|0.075564|0.066368|0.073083|0.085970|0.064494|0.058647|0.092018|0.500000| |2.553683|3.030048|3.682447|6.225984|4.117359|3.226965|2.953371|3.208326|4.034971|4.880141|9.255336|6.293007|45.234584|8.822039|0.214357|17.620208|5.521979|8.178446|4.493770|3.456582|3.101379|3.501330|6.146011|0.143888|3.094319|2.522280|4.137664|4.104415|1.979762|2.974568|18.699009|4.805901|4.004637|3.414281|0.072356|0.066860|0.063888|0.087543|0.078337|0.092285|0.108512|0.079877|0.070693|0.113051|0.301216|0.500000| |2.505087|2.857110|3.377084|5.179909|3.270730|2.669578|2.415317|2.528184|3.001086|3.557917|6.265398|4.882625|45.237354|8.801403|0.173445|17.590478|6.947592|11.101209|5.136403|4.000910|3.359367|3.553944|6.164434|0.130045|2.978352|2.710028|4.317716|4.528786|2.154407|3.584307|15.156685|3.855645|3.353515|2.792287|0.073360|0.064942|0.062920|0.083801|0.071912|0.084157|0.105200|0.068745|0.059346|0.082954|0.300907|0.299928|0.500000| |1.635875|1.837502|1.867316|2.834062|2.029741|1.800697|1.772572|1.944445|2.235351|2.297412|3.557510|2.413631|17.937077|3.175454|0.098101|2.925737|3.407583|5.151684|4.461978|4.546400|6.424742|8.929426|8.152847|0.153694|17.611943|6.013567|12.416545|7.604750|3.648071|3.453706|12.938029|3.554092|2.976355|2.240358|0.045429|0.042321|0.044449|0.055549|0.050189|0.047534|0.052047|0.046240|0.045139|0.067176|0.090757|0.075035|0.072504|0.500000| |1.738803|1.985609|2.065215|3.223264|2.334025|2.038757|2.019394|2.265745|2.681509|2.734908|4.317368|2.812861|20.332370|3.787167|0.121945|3.592447|3.791264|5.497634|4.833362|4.364169|5.497627|8.925727|10.076913|0.222931|17.565807|4.545403|8.458846|6.180330|2.949951|3.255822|14.976232|4.189768|3.363950|2.584924|0.048119|0.045160|0.046647|0.059604|0.054294|0.052551|0.057365|0.051532|0.050797|0.082811|0.115490|0.093341|0.085370|0.300055|0.500000| |1.561483|1.744501|1.810530|2.750931|1.968679|1.745061|1.720248|1.892362|2.180565|2.236278|3.479527|2.352928|17.592826|3.200732|0.096046|3.146789|3.407543|5.137661|4.458394|4.540644|6.415621|8.929391|8.158466|0.153438|17.611039|6.001425|12.416637|7.584263|3.639208|3.450678|12.635139|3.477081|2.873072|2.231373|0.043657|0.040697|0.042018|0.052109|0.047323|0.046437|0.050961|0.044787|0.043812|0.065909|0.102447|0.080163|0.078283|0.304181|0.299994|0.500000| |1.339344|1.430419|1.448785|2.077967|1.446383|1.311695|1.267662|1.333730|1.473398|1.545922|2.349714|1.704332|13.465475|2.218860|0.061250|2.146516|2.584035|4.412791|3.140647|3.948651|4.758314|3.772126|4.224288|0.075197|3.504413|7.209892|12.889077|16.431996|17.634981|3.969122|8.882615|2.343318|2.084078|1.602342|0.038226|0.034853|0.036583|0.042756|0.038219|0.037404|0.041630|0.034762|0.032913|0.042496|0.064899|0.053888|0.058376|0.098833|0.081303|0.104343|0.500000| |1.395334|1.476828|1.481008|2.096077|1.443284|1.309156|1.254084|1.305824|1.436352|1.523013|2.316374|1.709369|13.744505|2.211811|0.060289|2.095776|2.635484|4.650882|3.127575|4.028171|4.396299|3.391219|3.988816|0.070820|3.008257|5.949339|9.236068|16.938893|17.656968|4.513803|8.627404|2.253014|2.035976|1.554570|0.040079|0.036118|0.038302|0.044400|0.039223|0.038095|0.042784|0.034927|0.032591|0.040975|0.061943|0.052368|0.057705|0.085263|0.071618|0.085056|0.298589|0.500000| |1.385998|1.481238|1.478066|2.114399|1.471225|1.335896|1.289324|1.352942|1.491484|1.567095|2.375230|1.728043|13.621549|2.210929|0.061816|2.072112|2.583576|4.418911|3.141517|3.947709|4.759558|3.776005|4.226656|0.075304|3.511316|7.210425|12.887194|16.432847|17.635284|3.962292|8.995591|2.369272|2.124873|1.607079|0.039408|0.035871|0.038173|0.044625|0.039712|0.037986|0.042226|0.035454|0.033494|0.042878|0.061590|0.052252|0.055834|0.104820|0.081460|0.098834|0.300418|0.298599|0.500000| |1.920555|2.062775|2.061725|2.910483|1.927879|1.697861|1.584125|1.636829|1.835285|2.023935|3.204018|2.445767|21.321306|3.492457|0.091544|3.048349|4.815928|9.001233|5.837990|8.923752|6.475148|4.597559|6.078853|0.101837|3.468168|5.799430|7.618716|12.577813|4.983691|17.581033|10.439451|2.695671|2.445989|1.860351|0.056030|0.048483|0.052340|0.064007|0.053450|0.051498|0.060727|0.045210|0.040520|0.051576|0.087205|0.072688|0.084343|0.093950|0.084749|0.089639|0.114122|0.140688|0.123056|0.500000| |1.798188|1.928221|1.979985|2.812276|1.870507|1.647155|1.543280|1.602318|1.800929|1.976943|3.138039|2.375078|20.666467|3.512305|0.089590|3.288889|4.793043|8.874481|5.817489|8.921289|6.510961|4.607829|6.077532|0.101631|3.475175|5.850525|7.674629|12.709022|5.022841|17.585550|10.262148|2.657886|2.384125|1.852232|0.052647|0.045963|0.048367|0.058723|0.049899|0.049969|0.058824|0.043747|0.039477|0.050903|0.097130|0.077072|0.093468|0.089981|0.084817|0.094058|0.124190|0.141589|0.114711|0.303860|0.500000| |2.145154|2.310850|2.364568|3.323766|2.147585|1.863027|1.713806|1.761432|1.990045|2.241721|3.626746|2.840849|26.466157|4.387313|0.106986|3.817910|6.733755|14.638223|7.027627|8.911005|5.467516|4.334226|6.420567|0.109255|3.237746|4.418096|6.161572|8.526676|3.649613|17.694060|11.055029|2.832020|2.568858|1.984361|0.063649|0.053945|0.057410|0.071730|0.058685|0.058545|0.071447|0.049622|0.043532|0.055422|0.106444|0.087554|0.110073|0.084014|0.082273|0.084021|0.090643|0.102336|0.090435|0.300690|0.300198|0.500000| |1.899801|2.168726|2.414418|3.837337|3.453843|3.704975|4.750746|5.982798|5.012808|3.834845|4.296267|2.744706|15.776245|2.205269|0.065467|2.286251|1.880073|3.094966|1.788448|1.590627|1.571931|1.746874|2.603657|0.058907|1.775823|1.421986|2.494120|2.343196|1.211777|1.445790|60.695580|13.235659|10.331605|25.900957|0.049865|0.053594|0.049361|0.057642|0.063592|0.069327|0.061872|0.089204|0.129551|0.140955|0.061282|0.072305|0.058572|0.046791|0.054548|0.047147|0.033354|0.032172|0.033256|0.038243|0.038377|0.040845|0.500000| 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