Version2.4 2021-05-29T14:05:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 20-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccccc1c2nnc(n2Cc3ccco3)SCc4c5ccccc5oc4C(=O)[O-] C13396249 RHF 6-31G(d) (6D,7F) COc1ccccc1c2nnc(n2Cc3ccco3)SCc4c5ccccc5oc4C(=O)[O-] C01[X(C24H18N3O5S1)] 147 C1 535 COc1ccccc1c1nnc(n1Cc1ccco1)SCc1c(oc2c1cccc2)C(=O)[O-] COc1ccccc1c1nnc(n1Cc1ccco1)SCc1c(oc2c1cccc2)C(=O)[O-] COc1ccccc1c2nnc(SCc3c(oc4ccccc34)C([O-])=O)n2Cc5occc5 InChIKey=XTNVFRSRRGCSOE-UHFFFAOYSA-M InChI=1S/C24H19N3O5S/c1-30-19-10-4-3-9-17(19)22-25-26-24(27(22)13-15-7-6-12-31-15)33-14-18-16-8-2-5-11-20(16)32-21(18)23(28)29/h2-12H,13-14H2,1H3,(H,28,29)/p-1 InChI=1/C24H19N3O5S/c1-30-19-10-4-3-9-17(19)22-25-26-24(27(22)13-15-7-6-12-31-15)33-14-18-16-8-2-5-11-20(16)32-21(18)23(28)29/h2-12H,13-14H2,1H3,(H,28,29)/p-1/fC24H18N3O5S/q-1 COc1ccccc1c2nnc(n2Cc3ccco3)SCc4c5ccccc5oc4C(=O)[O-] C01[X(C24H18N3O5S1)] 147 C01 535 COc1ccccc1c1nnc(n1Cc1ccco1)SCc1c(oc2c1cccc2)C(=O)[O-] CO[C]1[CH][CH][CH][CH][C]1[C]1[N][N][C](N1CC1=[CH][CH]=CO1)SC[C]1=C(O[C]2[C]1[CH][CH][CH][CH]2)[C]([O])=O CO[C]1[CH][CH][CH][CH][C]1[C]2[N][N][C](SCC3=C(O[C]4[CH][CH][CH][CH][C]34)C([O])=O)N2Cc5occc5 InChIKey=XBZBWBMFAMGHPP-UHFFFAOYSA-N InChI=1S/C24H18N3O5S/c1-30-19-10-4-3-9-17(19)22-25-26-24(27(22)13-15-7-6-12-31-15)33-14-18-16-8-2-5-11-20(16)32-21(18)23(28)29/h2-12H,13-14H2,1H3 InChI=1/C24H18N3O5S/c1-30-19-10-4-3-9-17(19)22-25-26-24(27(22)13-15-7-6-12-31-15)33-14-18-16-8-2-5-11-20(16)32-21(18)23(28)29/h2-12H,13-14H2,1H3 3463.4505468999 -1854.4755034 1-A 17395.4665 120 415 535 |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| -91.84427 -20.52823 -20.52536 -20.50050 -20.33124 -20.32857 -15.54484 -15.48105 -15.47991 -11.24540 -11.22229 -11.21634 -11.21402 -11.20941 -11.19715 -11.18576 -11.18306 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1751.43 1770.05 1775.01 1780.31 1801.71 1843.76 1846.10 1863.92 1869.70 1894.90 1895.88 1929.66 1950.16 1978.72 1996.24 2002.21 2021.48 2044.98 2051.96 2053.63 2080.71 2127.47 2176.64 2198.02 2205.35 2241.77 2254.74 2318.09 2343.17 2345.00 2349.31 2356.11 2360.75 2371.44 2380.04 2386.82 2409.12 2438.86 2512.63 2546.33 2566.27 2567.54 2598.26 2606.61 2618.30 2786.26 4618.64 4698.01 4705.72 4716.76 4775.05 4806.19 4819.03 4826.64 4834.35 4850.81 4866.34 4874.03 4875.00 4889.88 4898.88 4916.68 4941.92 4986.42 0.412076 0.438116 0.439060 0.351886 -1854.063427 -1854.037387 -1854.036443 -1854.123618 2.923864D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE COc1ccccc1c2nnc(n2Cc3ccco3)SCc4c5ccccc5oc4C(=O)[O-] C13396249 RHF 6-31G(d) (6D,10F) C1 460.096718 |X|Y|Z| 115.604689 57.245807 27.455068 56.638779 28 6 7 8 16 22 3 2 1 |36.858105| |13.602980|73.516695| |8.002369|25.316737|36.858105| |6.701007|14.045394|13.731552|36.858105| |4.504181|9.265205|7.931442|13.716854|36.858105| |3.781790|8.212146|6.830632|7.906203|13.807263|36.858105| |3.985981|9.436006|7.930125|6.886428|7.989247|13.714289|36.858105| |5.252321|14.594520|13.595578|7.898939|6.870547|7.888946|13.781964|36.858105| |4.627664|12.420297|7.624546|5.053427|4.476196|5.048080|7.650530|12.844051|36.858105| |3.956318|9.750251|5.598946|4.101081|3.736801|4.194907|5.862859|7.751874|14.819425|53.358707| |3.431156|7.889070|4.258844|3.285901|3.013962|3.317529|4.336517|5.326553|8.922879|19.092581|53.358707| |3.537194|8.098141|4.305146|3.303902|3.004238|3.276478|4.254028|5.305114|8.870928|12.112660|20.153761|36.858105| |4.223093|10.367323|5.738775|4.143272|3.695354|4.049430|5.516670|7.568988|14.012746|11.932204|11.929862|13.928188|53.358707| |4.081876|9.276260|5.222198|4.040955|3.635851|3.888978|4.921812|6.154082|7.530231|7.236429|7.230876|7.497369|17.793546|36.858105| |4.778771|10.041559|5.069953|4.022028|3.434374|3.420999|4.009555|5.069595|5.591696|5.821593|5.808888|5.556313|10.428990|12.766574|36.858105| 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|2.986539|6.024608|2.982143|2.457337|2.209929|2.283089|2.688489|3.184725|4.106968|5.773625|7.668262|6.865865|6.935041|4.424033|4.354422|3.418475|3.421427|4.360131|9.805390|73.045156|36.858105| |2.487366|4.831257|2.438337|2.079914|1.898104|1.952637|2.242049|2.566874|3.130888|4.361101|5.441095|4.616552|5.098216|3.504304|3.530424|2.925431|3.016756|3.784411|7.803201|49.190419|12.751021|36.858105| |2.118748|4.104081|2.123910|1.842983|1.711972|1.776978|2.026106|2.259619|2.715424|3.861912|4.788928|3.865211|4.281741|2.935833|2.863495|2.435236|2.472145|2.954946|5.948845|39.678159|7.234976|13.112784|36.858105| |1.972967|3.859706|2.034235|1.773165|1.668041|1.751819|2.003415|2.199416|2.649028|3.868348|4.847545|3.741748|4.077917|2.731965|2.575989|2.202089|2.186920|2.538962|5.136655|36.631961|5.675516|7.215467|13.669300|36.858105| |1.726497|3.334694|1.775366|1.573506|1.493816|1.566672|1.766414|1.906991|2.237064|3.244497|3.907866|2.969677|3.374738|2.307081|2.190005|1.916178|1.909940|2.175476|4.292292|27.145636|4.043348|4.993475|7.981998|13.780357|36.858105| |1.620865|3.084061|1.636722|1.464123|1.388209|1.443489|1.608799|1.733961|1.998143|2.846315|3.342339|2.572416|3.014305|2.111598|2.048737|1.820545|1.841993|2.095027|4.040396|23.152141|3.538840|4.554807|6.873940|7.868594|13.630673|36.858105| |1.694856|3.196612|1.678603|1.499756|1.410716|1.454887|1.617267|1.759002|2.020806|2.836258|3.312455|2.602077|3.084247|2.194903|2.177884|1.940465|1.997176|2.303052|4.385150|23.746521|3.812618|5.303242|7.810098|6.741662|7.869169|13.775374|36.858105| |1.929045|3.657111|1.895756|1.672029|1.556852|1.602131|1.796838|1.984968|2.315921|3.236110|3.846413|3.090440|3.605707|2.558173|2.562286|2.242669|2.323727|2.753646|5.312979|29.570217|5.137745|8.457757|13.714945|7.942920|6.979387|8.084249|13.778687|36.858105| |2.037697|3.808402|1.948985|1.720477|1.587067|1.615588|1.801613|2.008083|2.319309|3.177281|3.707594|3.031882|3.638145|2.641872|2.744879|2.424204|2.583531|3.128458|5.866937|28.370179|5.172692|8.532036|8.505035|5.382268|4.695025|5.246253|7.847726|14.234752|73.516695| |2.384193|4.490954|2.255745|1.956777|1.781109|1.807881|2.037515|2.318190|2.725716|3.702726|4.380103|3.686528|4.377272|3.162523|3.351123|2.880019|3.096882|3.934856|7.553571|35.447241|7.470744|14.108533|8.506075|5.256983|4.195616|4.230995|5.403740|8.733547|24.891320|36.858105| |2.580003|4.717706|2.327350|2.031727|1.825307|1.820884|2.026583|2.324768|2.662190|3.516742|3.992397|3.371867|4.250693|3.188375|3.617182|3.209027|3.671152|4.879793|8.535750|29.554637|5.773608|7.195563|5.055245|3.706682|3.133896|3.191128|3.909424|5.269496|13.724718|12.373489|36.858105| |2.300508|4.144729|2.077779|1.849171|1.676744|1.668079|1.831715|2.066460|2.313099|3.041675|3.388338|2.824429|3.638567|2.787592|3.154692|2.907653|3.356617|4.222829|7.071838|24.241428|4.278000|5.256826|4.225196|3.228683|2.859301|3.015962|3.756318|4.754022|12.564982|8.153683|15.646168|73.516695| |3.073087|5.575014|2.663333|2.290421|2.017994|1.992399|2.226072|2.612847|3.000462|3.921045|4.398432|3.729755|4.790801|3.561970|4.227927|3.719135|4.395131|6.313041|10.686655|30.732746|6.255892|6.407707|4.403579|3.402841|2.842274|2.801761|3.268493|4.235353|9.626010|8.172398|15.398464|15.167222|73.516695| |17.551656|16.459343|6.946533|6.654300|4.532297|3.699159|3.755377|4.698344|4.053646|4.939418|4.235466|3.100763|4.877284|3.396860|3.779660|3.939160|3.782914|3.575102|6.345239|18.108571|2.644544|2.237698|1.941260|1.828574|1.615396|1.517400|1.576604|1.775302|3.308081|2.144089|2.294202|3.673827|4.771679|0.500000| |17.582943|16.459630|7.097052|6.731482|4.590303|3.757164|3.826875|4.809922|4.136376|4.716540|4.171175|3.243022|5.351354|4.074320|4.969603|5.788296|5.444635|4.642757|7.898513|19.320295|2.765758|2.351983|2.011793|1.867008|1.645464|1.556464|1.633715|1.852236|3.499656|2.288070|2.507529|4.037975|5.253588|0.298237|0.500000| |17.669291|17.036486|5.896521|4.897501|3.616180|3.183207|3.422002|4.431230|4.275946|5.160045|4.683321|3.577220|5.575354|3.934269|4.776151|4.886948|5.071917|5.039308|8.619629|21.300836|3.261987|2.709799|2.269441|2.082993|1.812918|1.708675|1.802591|2.070613|3.934024|2.622852|2.893191|4.531302|6.309616|0.299335|0.300469|0.500000| |7.435056|12.558480|8.890479|17.761886|8.932166|5.646110|4.962612|5.620395|4.106770|4.730198|3.935641|2.917507|4.818180|3.519530|3.688773|3.989701|3.463755|3.094073|5.658713|16.901450|2.304967|1.976964|1.750388|1.673677|1.493129|1.400245|1.441504|1.603937|2.955534|1.885277|1.983787|3.231174|3.990201|0.224201|0.221375|0.145523|0.500000| |3.906439|7.472076|5.652491|8.947551|17.704027|8.931822|5.662104|4.949746|3.572887|4.212741|3.507862|2.570028|4.175639|3.070027|2.963960|3.107623|2.646208|2.404171|4.505360|15.070068|1.971719|1.721053|1.563879|1.524953|1.377896|1.288288|1.309357|1.435312|2.604292|1.629762|1.676280|2.763471|3.272699|0.112311|0.113159|0.088953|0.216996|0.500000| |3.126309|6.514913|4.930584|5.626693|8.905956|17.724960|8.889068|5.626057|4.112536|4.880853|3.997144|2.891134|4.690499|3.352790|2.950023|2.899559|2.417603|2.273233|4.448369|16.611144|2.068014|1.796286|1.655987|1.644871|1.485037|1.370604|1.374793|1.500971|2.677853|1.667690|1.670930|2.742702|3.213071|0.085847|0.086974|0.075021|0.124142|0.214373|0.500000| |3.334362|7.631557|5.651327|4.959294|5.665472|8.897286|17.719902|8.989352|7.123474|8.078189|6.155945|4.375281|7.359763|4.722204|3.684527|3.303749|2.697515|2.646957|5.504825|22.947402|2.685110|2.251317|2.064270|2.070972|1.829393|1.653133|1.646527|1.820043|3.206649|2.024921|1.980664|3.186922|3.815409|0.087464|0.088946|0.082450|0.107693|0.124237|0.214103|0.500000| |3.983513|9.017648|5.626577|4.511173|4.211898|4.633839|5.894509|6.882365|7.101498|6.690252|6.219071|5.753100|12.549227|17.629835|9.029840|6.893512|4.641672|4.448354|10.264174|32.002004|3.555469|2.929358|2.534799|2.402808|2.072685|1.906278|1.965067|2.244650|4.095968|2.684895|2.717307|4.326119|5.323352|0.093754|0.113485|0.102205|0.105987|0.097343|0.109929|0.154619|0.500000| |3.345017|7.205525|4.044575|3.305969|3.074721|3.325156|4.089031|4.720589|5.782090|6.236695|6.718285|7.144618|12.641912|17.629189|9.010319|5.913058|4.550022|4.876183|12.454314|47.345482|4.585179|3.750018|3.175045|2.950148|2.484600|2.271376|2.361688|2.759235|5.029336|3.363416|3.307094|5.174808|6.331382|0.079484|0.093052|0.091506|0.081697|0.074035|0.082548|0.114533|0.302432|0.500000| |4.745235|8.861891|4.958800|4.543607|3.915437|3.660857|3.877610|4.491701|4.121863|4.426762|4.159711|3.564382|6.272008|6.335310|8.822584|17.775986|8.413076|5.831885|10.479587|22.491404|2.921815|2.539186|2.170687|1.996994|1.759531|1.672401|1.766209|2.009421|3.814468|2.490361|2.723779|4.470189|5.468499|0.106932|0.159100|0.121275|0.120487|0.096695|0.088152|0.095273|0.191478|0.144385|0.500000| |4.356149|7.028765|3.459252|3.193813|2.719748|2.512900|2.640404|3.067581|3.035564|3.558097|3.505394|2.942507|4.604016|4.036530|5.846710|8.428069|17.792515|8.823418|10.480749|20.134823|2.924421|2.654939|2.220762|1.975195|1.750099|1.704276|1.849763|2.123736|4.208422|2.771351|3.312885|5.570765|6.890508|0.099495|0.142605|0.128366|0.091398|0.070003|0.062298|0.066893|0.105422|0.101717|0.192284|0.500000| |3.912363|6.827826|3.190689|2.749238|2.362172|2.277139|2.513299|2.999053|3.289025|4.026941|4.251767|3.681477|5.283767|4.302932|6.052932|5.786318|8.511011|17.798816|16.642439|27.307717|4.522440|4.102632|3.140074|2.632845|2.257898|2.201904|2.464459|2.983434|6.232557|4.504687|6.176068|9.306019|15.636244|0.090239|0.110012|0.126713|0.075795|0.059675|0.056600|0.065554|0.100923|0.113497|0.122443|0.192454|0.500000| |2.956204|5.998158|2.968588|2.442715|2.199164|2.276781|2.687241|3.181961|4.138091|6.213672|8.545724|6.649989|6.513616|3.929480|3.789780|3.058110|3.036768|3.727090|8.068060|56.693160|17.613195|8.898180|6.516499|5.726867|4.074584|3.462031|3.595281|4.625487|7.903308|5.807483|4.657269|6.425671|9.044529|0.074042|0.074544|0.089557|0.063579|0.054480|0.057319|0.074766|0.090614|0.109614|0.074131|0.073356|0.106736|0.500000| |3.435876|6.852867|3.263630|2.660538|2.341687|2.376492|2.780884|3.375606|4.277388|5.740021|7.095331|6.467936|7.290443|4.816897|5.155368|3.987875|4.118950|5.610273|12.919495|55.858179|17.730945|9.009311|5.464817|4.353704|3.340608|3.045542|3.342055|4.386719|8.479833|7.115751|6.614034|8.323646|14.854608|0.082539|0.088140|0.107192|0.069894|0.057884|0.059151|0.075424|0.105499|0.132902|0.091663|0.095623|0.164930|0.298552|0.500000| |2.066463|4.109925|2.179787|1.883620|1.776461|1.883402|2.180815|2.395800|2.944741|4.415372|5.736636|4.299027|4.501255|2.914371|2.676059|2.261600|2.207704|2.545777|5.250475|41.363393|5.934399|6.366771|8.851429|17.721806|8.900821|5.608895|4.883831|5.635536|7.711562|4.534405|3.383178|5.191773|5.754668|0.053279|0.053911|0.060178|0.048974|0.044847|0.049049|0.063188|0.071171|0.086932|0.057171|0.055051|0.072109|0.177933|0.123569|0.500000| |1.635028|3.165848|1.702571|1.516957|1.451417|1.530416|1.722346|1.839246|2.145540|3.141315|3.749983|2.787122|3.184896|2.163172|2.030119|1.786321|1.764546|1.982334|3.908288|24.446606|3.491705|4.018570|5.661297|8.942079|17.699441|8.897709|5.625729|5.005714|6.597376|3.420245|2.679699|4.383196|4.413808|0.042782|0.043259|0.047331|0.039902|0.037265|0.040527|0.049897|0.054646|0.064411|0.045988|0.045074|0.056586|0.099937|0.081497|0.214985|0.500000| |1.485326|2.812069|1.501979|1.355323|1.292207|1.343315|1.486279|1.587683|1.807470|2.571343|2.971015|2.264953|2.695531|1.898144|1.841775|1.655505|1.673042|1.878276|3.587408|19.743091|2.951449|3.624536|4.951225|5.624068|8.891167|17.698839|8.944223|5.705065|7.463289|3.454426|2.743347|4.705497|4.330622|0.038851|0.039743|0.043300|0.036087|0.033473|0.035618|0.042475|0.048152|0.056486|0.042589|0.043331|0.054618|0.080875|0.072180|0.123809|0.215690|0.500000| |1.594401|2.975643|1.564271|1.409572|1.327440|1.362171|1.501000|1.625754|1.841789|2.563624|2.940510|2.307326|2.793162|2.014212|2.022395|1.829410|1.899606|2.172135|4.055723|20.470253|3.255989|4.342935|5.590081|4.884528|5.592948|8.833778|17.729144|8.888965|12.399468|4.730896|3.685214|6.610956|5.427822|0.041314|0.042937|0.047107|0.037837|0.034399|0.035846|0.042289|0.050508|0.059937|0.046445|0.049383|0.064912|0.085155|0.082066|0.106365|0.123434|0.212909|0.500000| 1852.488169 -11310.706917 4357.994128 -217.701730 -5317.926350 3463.450796 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