Version2.1 2020-12-15T12:45:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 11-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)c2nnc(o2)SC(=O)C[C@@H]3C(=O)NC(=O)S3)OC(=O)C[C@@H]4C(=O)NC(=O)S4 C36633769 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)c2nnc(o2)SC(=O)C[C@@H]3C(=O)NC(=O)S3)OC(=O)C[C@@H]4C(=O)NC(=O)S4 C01[X(C18H12N4O8S3)] 129 C1 531 O=C(C[C@H]1SC(=O)NC1=O)Sc1nnc(o1)c1ccccc1OC(=O)C[C@H]1SC(=O)NC1=O O=C(C[C@H]1SC(=O)NC1=O)Sc1nnc(o1)c1ccccc1OC(=O)C[C@H]1SC(=O)NC1=O O=C(C[C@H]1SC(=O)NC1=O)Oc2ccccc2c3oc(SC(=O)C[C@H]4SC(=O)NC4=O)nn3 InChIKey=HYIWBYYAHRQNFP-NXEZZACHSA-N InChI=1S/C18H12N4O8S3/c23-11(5-9-13(25)19-16(27)31-9)29-8-4-2-1-3-7(8)15-21-22-18(30-15)33-12(24)6-10-14(26)20-17(28)32-10/h1-4,9-10H,5-6H2,(H,19,25,27)(H,20,26,28)/t9-,10-/m1/s1 InChI=1/C18H12N4O8S3/c23-11(5-9-13(25)19-16(27)31-9)29-8-4-2-1-3-7(8)15-21-22-18(30-15)33-12(24)6-10-14(26)20-17(28)32-10/h1-4,9-10H,5-6H2,(H,19,25,27)(H,20,26,28)/t9-,10-/m1/s1/f/h19-20H c1ccc(c(c1)c2nnc(o2)SC(=O)C[C@@H]3C(=O)NC(=O)S3)OC(=O)C[C@@H]4C(=O)NC(=O)S4 C01[X(C18H12N4O8S3)] 129 C01 531 O=C(C[C@H]1SC(=O)NC1=O)Sc1nnc(o1)c1ccccc1OC(=O)C[C@H]1SC(=O)NC1=O O=C(C[C@H]1SC(=O)NC1=O)SC1=[N][N][C](O1)[C]1[CH][CH][CH][CH][C]1OC(=O)C[C@H]1SC(=O)NC1=O O=C(C[C@H]1SC(=O)NC1=O)O[C]2[CH][CH][CH][CH][C]2[C]3[N]N=C(O3)SC(=O)C[C@H]4SC(=O)NC4=O InChIKey=HYIWBYYAHRQNFP-NXEZZACHSA-N InChI=1S/C18H12N4O8S3/c23-11(5-9-13(25)19-16(27)31-9)29-8-4-2-1-3-7(8)15-21-22-18(30-15)33-12(24)6-10-14(26)20-17(28)32-10/h1-4,9-10H,5-6H2,(H,19,25,27)(H,20,26,28)/t9-,10-/m1/s1 InChI=1/C18H12N4O8S3/c23-11(5-9-13(25)19-16(27)31-9)29-8-4-2-1-3-7(8)15-21-22-18(30-15)33-12(24)6-10-14(26)20-17(28)32-10/h1-4,9-10H,5-6H2,(H,19,25,27)(H,20,26,28)/t9-,10-/m1/s1/f/h19-20H 3652.0561493800 -2697.9187578 1-A 27715.5677 130 401 531 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2221.30 2221.68 2228.36 2253.18 2303.21 2306.12 2322.34 2411.42 2541.26 2552.43 2579.71 2623.97 2881.59 2885.37 2889.65 2929.12 2938.95 2942.03 4650.52 4671.11 4714.77 4737.18 4742.29 4756.24 4858.57 4880.17 4897.62 4909.75 5530.31 5535.80 0.326714 0.354549 0.355493 0.259219 -2697.592044 -2697.564209 -2697.563265 -2697.659539 3.229046D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE c1ccc(c(c1)c2nnc(o2)SC(=O)C[C@@H]3C(=O)NC(=O)S3)OC(=O)C[C@@H]4C(=O)NC(=O)S4 C36633769 RHF 6-31G(d) (6D,10F) C1 507.981729 |X|Y|Z| 68.447343 38.624847 146.760394 72.936359 27 6 7 8 16 18 4 2 3 |36.858105| |13.753394|36.858105| |7.936806|13.765448|36.858105| |6.889727|7.971813|13.820066|36.858105| |7.898496|6.848107|7.902191|13.684260|36.858105| |13.791683|7.961129|6.885988|7.958457|13.678574|36.858105| |5.085563|4.484338|5.061740|7.621108|12.989957|7.710609|36.858105| |3.901405|3.682732|4.318667|6.270542|7.660045|5.168098|14.945865|53.358707| |3.252637|3.000947|3.335151|4.376053|5.329835|4.197273|8.961457|18.886384|53.358707| |3.478085|3.062267|3.256099|4.152498|5.457426|4.647247|9.095399|12.287365|20.521834|36.858105| |4.563226|3.802434|3.956562|5.170599|7.908353|6.813306|14.238823|12.002640|11.987552|14.232036|73.516695| |2.815658|2.478226|2.549314|3.040066|3.754364|3.525641|5.041628|6.770094|9.577303|10.886902|12.606962|388.023441| |2.785487|2.416321|2.428183|2.823038|3.479406|3.433611|4.361914|5.641701|7.074057|7.029671|10.402331|75.232447|36.858105| |3.069349|2.637300|2.639878|3.078810|3.849231|3.828103|4.765414|6.010446|7.093954|6.747227|11.023202|51.448179|16.130426|73.516695| |2.345098|2.060100|2.049346|2.314189|2.748617|2.767681|3.253941|4.267975|5.131874|4.630929|7.234553|48.921601|12.579451|14.179687|36.858105| |2.224364|1.959372|1.928113|2.136698|2.498657|2.562272|2.843158|3.708064|4.245737|3.651218|6.040570|32.656035|7.568599|12.181740|12.472307|36.858105| |2.417811|2.097292|2.034126|2.238204|2.644625|2.782189|2.950478|3.744994|4.171850|3.631163|6.302575|30.736174|7.055027|12.800767|8.892123|17.619730|0.500000| |1.933047|1.721067|1.686671|1.840116|2.109203|2.173753|2.347162|3.078402|3.469757|2.909431|4.869281|25.742369|4.948557|7.918741|7.621347|12.493345|0.250131|36.858105| |1.892215|1.680247|1.636403|1.774257|2.031959|2.114241|2.240448|2.912783|3.260130|2.750881|4.666544|24.520552|4.394643|6.905774|6.484484|7.941240|0.192969|16.036218|73.516695| |1.750458|1.580631|1.557868|1.690775|1.905986|1.944977|2.105428|2.804814|3.135182|2.548513|4.248382|21.682431|3.978264|6.649668|5.417169|7.980968|0.174257|13.950312|14.948054|53.358707| |1.763470|1.603549|1.593132|1.736461|1.947520|1.963383|2.161611|2.917150|3.262057|2.603225|4.298592|21.518241|4.001582|6.967310|5.040981|7.313688|0.161491|8.038193|9.718411|18.798332|36.858105| |1.618213|1.487763|1.483466|1.607499|1.777882|1.782620|1.955963|2.663928|2.947162|2.302816|3.814007|18.535373|3.277056|5.788775|3.889636|5.050599|0.120208|5.481405|7.494622|11.418817|16.141611|73.516695| |2.070362|1.864040|1.861313|2.063421|2.358276|2.359076|2.677784|3.610344|4.102248|3.322087|5.407776|27.309128|5.715848|10.519082|6.745587|10.448442|0.220630|7.069848|8.794916|10.004139|10.722043|12.821765|388.023441| |4.606616|5.247490|8.066116|13.884971|7.933914|5.209867|6.642307|9.244054|6.233802|4.010526|8.086553|20.887480|2.662668|5.076925|2.199580|2.018114|0.057698|1.747697|2.985035|2.207015|1.676334|2.778970|14.099122|73.516695| |3.833690|4.250587|5.881545|8.136051|6.015211|4.297517|5.708390|8.880701|6.184318|3.818629|7.278367|20.148528|2.635110|5.093505|2.180518|2.023729|0.057492|1.745464|2.948176|2.229564|1.716984|2.865752|14.527175|25.248068|36.858105| |3.903854|4.271171|5.593524|7.101770|5.723470|4.325866|5.319836|7.827529|5.756495|3.667384|7.046745|19.666905|2.684545|5.330267|2.218884|2.097897|0.060044|1.796901|3.010875|2.306493|1.792019|2.996463|15.294564|15.207938|16.117589|73.516695| |2.993174|3.261889|4.211612|5.243047|4.315092|3.306632|4.457911|7.455090|5.737168|3.428010|6.133497|18.792025|2.405237|4.529089|2.029082|1.872211|0.052372|1.634772|2.764961|2.105409|1.623569|2.730882|13.551906|14.484778|12.670351|14.139948|36.858105| |2.556657|2.745423|3.360689|3.931713|3.437237|2.784445|3.596671|5.906133|4.960322|3.003094|5.236735|17.138482|2.260009|4.279576|1.934718|1.812951|0.050411|1.588651|2.665573|2.074162|1.618857|2.751706|13.462895|9.187456|7.593784|12.096707|12.485292|36.858105| |2.573444|2.696725|3.229250|3.842517|3.517645|2.854719|3.812144|6.411058|5.491600|3.269978|5.594439|18.537458|2.478936|4.745619|2.102031|1.973747|0.054697|1.711658|2.846770|2.240293|1.765487|2.999125|14.882403|8.536879|7.020100|12.541859|8.903731|17.620133|0.500000| |2.164413|2.299389|2.733085|3.116903|2.808963|2.342116|2.988016|4.876656|4.369475|2.664386|4.533837|15.786557|2.054855|3.808999|1.793590|1.674595|0.046085|1.486834|2.503467|1.952959|1.521090|2.602546|12.448182|6.996427|4.952799|7.873662|7.610015|12.499341|0.249875|36.858105| |2.078979|2.175162|2.554584|2.946990|2.726653|2.276133|2.986438|4.972230|4.616590|2.772761|4.603217|16.582412|2.111997|3.853964|1.847921|1.704592|0.046526|1.516817|2.558436|1.989279|1.545090|2.639393|12.614243|6.543090|4.372161|6.832641|6.452666|7.930037|0.192497|16.042555|73.516695| |1.960362|2.100455|2.460747|2.699962|2.423660|2.076123|2.509018|3.930889|3.566929|2.248930|3.877983|13.656289|1.807551|3.353666|1.602361|1.514841|0.041792|1.358589|2.292177|1.796325|1.398789|2.410834|11.300306|5.839204|3.995376|6.648230|5.413969|7.973125|0.173875|13.919607|14.963200|53.358707| |2.007350|2.181605|2.558181|2.736628|2.416469|2.091100|2.431503|3.709800|3.314666|2.128722|3.745035|12.914616|1.739162|3.262387|1.543284|1.475005|0.041013|1.323124|2.231809|1.751427|1.364771|2.355443|11.018625|5.819279|4.033203|7.004779|5.041840|7.303350|0.161180|8.033098|9.724194|18.824529|36.858105| |1.833284|1.994167|2.297363|2.400717|2.135502|1.885254|2.127902|3.183275|2.881997|1.883633|3.328123|11.619373|1.576686|2.951152|1.414499|1.361380|0.037892|1.230834|2.080719|1.635985|1.273009|2.207452|10.173889|4.955012|3.301409|5.824998|3.889719|5.042986|0.119957|5.476442|7.497921|11.422176|16.116614|73.516695| |2.426676|2.674774|3.228859|3.491252|2.989621|2.533410|2.945055|4.476759|3.829214|2.448806|4.396652|14.416092|1.958643|3.740874|1.707139|1.633942|0.045852|1.446581|2.432083|1.901862|1.484394|2.542651|12.182387|7.565781|5.786287|10.647230|6.748450|10.432755|0.220555|7.073880|8.794263|10.018250|10.734646|12.819654|388.023441| |17.736267|8.904490|5.644063|4.962165|5.632453|8.941827|4.141101|4.471696|3.893049|3.107926|7.057771|18.716246|2.659047|5.183488|2.287340|2.199475|0.067143|1.931657|3.386734|2.375257|1.744056|2.843130|14.400844|6.501174|3.163119|5.776058|2.563315|2.243862|0.062961|1.932662|3.313641|2.408611|1.813544|2.975112|15.327348|0.500000| |8.909903|17.728744|8.941772|5.667923|4.939964|5.655287|3.579048|4.160725|3.494159|2.614354|5.589421|15.524930|2.146472|4.136067|1.866396|1.793733|0.053308|1.595548|2.779385|2.006492|1.492594|2.475637|12.176484|7.543332|3.595254|6.469094|2.876982|2.480930|0.067238|2.110795|3.539635|2.671334|2.057249|3.389959|17.680683|0.214314|0.500000| |5.634394|8.870284|17.745787|8.998056|5.646935|4.961193|4.127546|5.115385|4.039003|2.841610|5.881791|16.179075|2.164454|4.147385|1.854518|1.753333|0.051014|1.548934|2.672277|1.963938|1.478989|2.466481|12.161725|13.213457|5.761332|9.540643|4.319192|3.457971|0.089526|2.820756|4.616761|3.516848|2.730868|4.382550|24.595851|0.123807|0.213993|0.500000| |8.941900|5.659860|4.961800|5.660063|8.929860|17.756478|7.156973|6.605089|5.793312|5.064871|13.864427|28.270070|3.976747|7.922881|3.160304|2.906714|0.089252|2.434895|4.226246|2.912936|2.139459|3.410347|18.441289|7.480000|3.645851|6.577048|2.931710|2.532463|0.073109|2.170205|3.792898|2.623505|1.926769|3.103040|16.301300|0.215839|0.124323|0.107716|0.500000| |2.131288|1.905516|1.918806|2.169332|2.527578|2.491458|3.009195|4.082182|5.007095|4.321130|6.483404|46.419366|8.938913|10.955390|17.554910|8.777808|0.173463|6.783406|10.312219|7.282228|5.092292|7.136177|45.255499|3.736791|2.100174|3.772184|1.991710|1.914863|0.057868|1.799860|3.328521|2.186713|1.534690|2.500966|11.932579|0.057386|0.048146|0.048705|0.077184|0.500000| |2.337449|2.039462|2.008480|2.247821|2.672825|2.740579|3.109461|4.000592|4.716834|4.306590|6.983569|45.900631|8.957274|11.066027|17.552009|8.899593|0.211785|7.189581|12.940164|6.666038|4.263538|6.028078|36.043075|3.768775|2.067765|3.706598|1.924081|1.815799|0.054137|1.689533|3.096915|2.062488|1.461132|2.388830|11.454592|0.063988|0.051511|0.050432|0.087866|0.302710|0.500000| |1.615148|1.466855|1.444030|1.556378|1.738891|1.776573|1.902997|2.539246|2.814867|2.266753|3.801941|19.069962|3.331479|5.576624|4.356994|5.716980|0.134914|9.221679|13.216771|25.948412|9.226754|13.283802|38.199291|2.660303|1.509065|2.766653|1.432580|1.413405|0.042177|1.338826|2.425518|1.685220|1.207800|2.014164|9.266563|0.044886|0.038221|0.037331|0.053961|0.121962|0.114781|0.500000| |2.871370|3.211319|4.180969|4.894029|3.898112|3.076679|3.853952|6.072423|4.839543|3.000187|5.444353|16.914164|2.159704|4.027951|1.850190|1.711988|0.047981|1.512218|2.576321|1.948684|1.492594|2.517224|12.289649|13.286481|8.993471|10.942464|17.567830|8.769508|0.173423|6.824217|10.383688|7.303197|5.083562|7.122993|44.848038|0.068685|0.080102|0.125159|0.075402|0.050461|0.049237|0.037039|0.500000| |2.906318|3.069817|3.851120|4.938260|4.349092|3.300631|4.845761|8.794601|6.821159|3.876441|6.688373|20.892983|2.585204|4.789732|2.164890|1.963215|0.054464|1.709844|2.894656|2.192269|1.686173|2.824241|14.117949|13.053039|9.062088|11.108967|17.587100|8.887220|0.213626|7.073874|12.632399|6.588449|4.233854|5.991727|35.993073|0.069490|0.074784|0.105963|0.082809|0.059468|0.056997|0.041363|0.302516|0.500000| |1.788196|1.904925|2.200477|2.392985|2.175978|1.887954|2.260214|3.512499|3.254960|2.071558|3.551433|12.805509|1.691301|3.112302|1.514828|1.432459|0.039374|1.294305|2.188709|1.716898|1.334559|2.308545|10.681115|5.076644|3.342786|5.573561|4.355284|5.715036|0.134706|9.215574|13.250412|25.957222|9.232719|13.287802|38.237782|0.045198|0.049764|0.064019|0.049067|0.042406|0.039898|0.032994|0.122440|0.113487|0.500000| 2695.005851 -13672.939554 4893.594160 -265.635679 -6349.975222 3652.056412 -2697.918809 2.001081 40D449FFFFFFFFFF 458162406FF2677B 45011DC94AC74A52 41F8774325400000 C05C000000000000 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