Version2.4 2021-05-09T06:21:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)S(=O)(=O)c1cc2c(cc1SC)[C@H]3CO[P@@](=O)(NN3CC2)[O-] C39465540 RHF 6-31G(d) (6D,7F) CC(C)S(=O)(=O)c1cc2c(cc1SC)[C@H]3CO[P@@](=O)(NN3CC2)[O-] C01[X(C14H20N2O5P1S2)] 126 C1 412 CSc1cc2c(cc1S(=O)(=O)C(C)C)CCN1[C@@H]2CO[P@@](=O)(N1)[O-] CSc1cc2c(cc1S(=O)(=O)C(C)C)CCN1[C@@H]2CO[P@@](=O)(N1)[O-] CSc1cc2[C@H]3CO[P]([O-])(=O)NN3CCc2cc1[S](=O)(=O)C(C)C InChIKey=WRMDUPXBCXZWSY-GFCCVEGCSA-M InChI=1S/C14H21N2O5PS2/c1-9(2)24(19,20)14-6-10-4-5-16-12(8-21-22(17,18)15-16)11(10)7-13(14)23-3/h6-7,9,12H,4-5,8H2,1-3H3,(H2,15,17,18)/p-1/t12-/m1/s1 InChI=1/C14H21N2O5PS2/c1-9(2)24(19,20)14-6-10-4-5-16-12(8-21-22(17,18)15-16)11(10)7-13(14)23-3/h6-7,9,12H,4-5,8H2,1-3H3,(H2,15,17,18)/p-1/t12-/m1/s1/fC14H20N2O5PS2/h15H/q-1 CC(C)S(=O)(=O)c1cc2c(cc1SC)[C@H]3CO[P@@](=O)(NN3CC2)[O-] C01[X(C14H20N2O5P1S2)] 126 C01 412 CSc1cc2c(cc1S(=O)(=O)C(C)C)CCN1[C@@H]2CO[P@@](=O)(N1)[O-] CS[C]1[CH][C]2[C]([CH][C]1[S]([O])([O])C(C)C)CC[N@@]1[C@@H]2CO[P](=O)(=O)N1 CS[C]1[CH][C]2[C]([CH][C]1[S]([O])([O])C(C)C)CCN3N[P](=O)(=O)OC[C@H]23 InChIKey=ANKVRMGNTQDXAU-GFCCVEGCSA-N InChI=1S/C14H20N2O5PS2/c1-9(2)24(19,20)14-6-10-4-5-16-12(8-21-22(17,18)15-16)11(10)7-13(14)23-3/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,17,18)/t12-/m1/s1 InChI=1/C14H20N2O5PS2/c1-9(2)24(19,20)14-6-10-4-5-16-12(8-21-22(17,18)15-16)11(10)7-13(14)23-3/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,17,18)/t12-/m1/s1/f/h15H 2746.5247695260 -2160.7733251 1-A 12602.9230 103 309 412 |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| -92.10892 -91.88980 -79.87354 -20.47624 -20.47402 -20.41458 -20.31429 -20.31165 -15.46950 -15.43125 -11.22421 -11.20950 -11.20146 -11.19942 -11.18192 -11.18160 -11.17424 -11.17263 -11.17248 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4934.79 5251.41 0.371495 0.393585 0.394529 0.319564 -2160.401831 -2160.379740 -2160.378796 -2160.453761 2.514338D-04 MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE CC(C)S(=O)(=O)c1cc2c(cc1SC)[C@H]3CO[P@@](=O)(NN3CC2)[O-] C39465540 RHF 6-31G(d) (6D,10F) C1 391.055129 |X|Y|Z| 42.789309 25.520944 100.599580 47.893443 14 6 7 8 15 10 2 1 1 |36.858105| |12.469114|36.858105| |7.500559|12.436914|36.858105| |6.907017|10.565301|7.046105|388.023441| |4.816062|7.251737|6.292161|94.089164|73.516695| |6.265671|7.276321|5.996619|93.918378|13.654472|73.516695| |5.764500|6.653062|4.532361|76.156391|12.894191|12.988419|36.858105| |5.121818|5.061400|3.739192|50.284343|9.035263|11.944838|13.756530|36.858105| |4.003882|3.845661|2.990572|33.728839|6.840645|8.041832|7.855074|13.732230|36.858105| |3.562647|3.544173|2.781894|29.690066|6.444408|6.612698|6.833180|7.978857|13.710197|36.858105| |3.774088|3.998860|3.076556|33.348056|7.532288|6.804350|8.001624|6.975169|7.938389|13.658821|36.858105| |4.633162|5.376431|3.891669|48.164416|10.690532|8.628259|13.575585|7.890283|6.748693|7.803534|13.765775|36.858105| |4.081594|5.193647|4.059777|40.559019|11.103534|7.147116|6.808350|4.669686|4.130432|4.664466|6.888773|10.645020|388.023441| |3.364050|3.842844|3.147883|27.262703|6.988133|5.345926|4.641056|3.692283|3.598977|4.354997|6.293202|6.782621|74.825670|36.858105| |2.852087|2.792175|2.290039|22.264448|5.022516|5.130586|4.420971|5.011016|7.491550|12.514443|7.566760|4.993312|25.714593|3.705531|36.858105| |2.848310|2.746468|2.251906|20.933918|4.718286|4.778943|4.034299|4.385109|5.988482|8.977937|6.803444|4.649782|25.129495|3.847200|17.357359|0.500000| |2.429359|2.458657|2.073341|19.770317|4.682156|4.528605|3.728148|3.954684|5.162672|7.464810|6.239646|4.354669|24.479681|3.616522|12.364044|0.246976|36.858105| |2.117945|2.116000|1.819408|16.532524|3.934475|3.849571|2.960938|3.139639|3.936499|5.066471|4.411433|3.354300|20.027285|3.046702|7.914861|0.202721|13.712250|73.516695| |1.964123|1.927570|1.676266|15.035778|3.538407|3.608830|2.624896|2.888494|3.629530|4.216538|3.504344|2.816560|16.780264|2.466074|6.179625|0.156089|7.314517|20.362946|332.344906| |1.885720|1.870383|1.641738|14.912984|3.542902|3.627026|2.570369|2.850246|3.519505|3.902949|3.265156|2.701900|16.127214|2.293543|5.141196|0.121657|6.249680|13.351979|81.103895|73.516695| |2.247595|2.147491|1.836935|16.649217|3.796917|4.036156|2.970346|3.417018|4.548403|5.119608|3.900059|3.104662|17.727869|2.565709|8.018141|0.204154|6.653045|13.321068|68.865097|12.951827|53.358707| |2.624152|2.510804|2.101419|20.020674|4.478200|4.838661|3.762962|4.549176|6.801244|7.731864|5.074170|3.884265|20.802565|2.911295|13.123792|0.251751|7.905311|12.002145|45.333147|10.975615|18.434654|53.358707| |2.900385|2.671633|2.221250|21.094638|4.555184|5.265758|3.909442|5.069697|7.649941|6.788956|4.562885|3.762522|19.947064|2.714788|7.795212|0.184725|5.104660|8.002064|30.481776|7.908172|11.008134|18.045233|36.858105| |3.370166|3.119470|2.550537|26.058202|5.434524|6.709834|5.002693|7.553040|12.606056|7.562788|5.022756|4.395994|22.124853|2.830584|6.447934|0.146395|4.570777|6.718649|24.035611|6.744623|7.088133|10.792838|12.519401|36.858105| |1.775581|1.732822|1.523803|13.204275|3.121712|3.171822|2.244261|2.425057|2.934037|3.339262|2.909087|2.406798|14.829509|2.225923|4.541445|0.126792|5.058108|13.473552|81.125959|12.961885|10.131716|6.841752|3.876467|3.094960|73.516695| |17.591516|8.800702|6.826690|45.466037|7.954414|12.435584|5.127803|4.942087|3.837771|3.290190|3.353656|3.993691|24.681230|2.878954|2.673023|0.073133|2.285297|3.565617|11.835272|3.267592|2.957154|3.445807|2.848628|3.373091|3.041436|0.500000| |17.551027|8.894997|6.887293|36.507934|7.120845|8.348216|4.470377|4.031320|3.364773|3.103067|3.300625|3.905793|26.030544|3.182118|2.578151|0.072877|2.222171|3.504123|11.441691|3.102940|2.833071|3.236591|2.606038|2.917596|2.984199|0.300756|0.500000| |17.587741|8.739568|5.457216|45.529182|7.949378|10.160018|6.597719|6.135994|4.848522|4.262864|4.430129|5.300618|30.472364|3.630119|3.331312|0.093218|2.739798|4.207585|13.662774|3.687058|3.478334|4.128925|3.408288|3.967952|3.489982|0.300849|0.301975|0.500000| |8.826552|17.608160|8.864781|58.159695|12.054392|9.731002|6.470667|4.700139|3.754481|3.655806|4.351669|6.011260|46.391078|4.726141|2.888940|0.080127|2.566219|3.917419|12.315856|3.365535|2.962133|3.443713|2.633064|2.993784|3.160205|0.173041|0.212294|0.211383|0.500000| |6.812517|8.783341|17.576820|46.335109|10.015403|11.782634|4.187392|3.647798|2.904319|2.634799|2.826146|3.480075|24.595729|2.737099|2.185302|0.059208|1.975755|3.096183|10.166493|2.854243|2.433813|2.782375|2.186382|2.538160|2.626904|0.202725|0.169183|0.139346|0.173356|0.500000| |5.470165|8.768507|17.614381|47.077074|12.774141|9.571169|4.288944|3.466473|2.812234|2.667511|3.002835|3.825135|30.280661|3.214718|2.208378|0.060011|2.040040|3.178998|10.229010|2.865694|2.405157|2.740830|2.091924|2.389589|2.643927|0.139684|0.141073|0.122342|0.213864|0.300620|0.500000| |6.901696|8.884295|17.552690|36.909029|8.427749|8.147775|3.815184|3.244690|2.693250|2.544366|2.801111|3.426849|25.884239|2.993338|2.139582|0.059290|1.938879|3.062728|9.939388|2.748542|2.371236|2.678149|2.079807|2.336179|2.596523|0.170101|0.208154|0.140983|0.212614|0.300855|0.300706|0.500000| |5.232409|4.956459|3.810374|49.121834|8.583591|14.494202|9.001083|17.755570|8.934683|5.666276|5.008024|5.641988|27.565519|3.112022|4.078493|0.101117|3.324497|4.879438|16.315940|4.646460|4.195998|5.393834|4.614783|7.008889|3.952422|0.152618|0.112825|0.165742|0.120441|0.107912|0.096402|0.091112|0.500000| |3.256644|3.463955|2.765374|27.483208|6.537468|5.685298|5.678967|5.011538|5.671735|8.986150|17.799700|8.983010|47.025746|7.480738|7.134818|0.193326|6.802706|8.616999|22.522188|5.832020|5.195518|6.350651|4.002110|4.108602|5.400254|0.080457|0.081833|0.103581|0.107015|0.070208|0.076010|0.071254|0.108568|0.500000| |2.917308|3.258071|2.728637|24.133497|6.232185|4.889470|4.191821|3.486605|3.538898|4.450923|6.374831|6.044996|55.596018|17.626095|3.961630|0.113469|4.103440|6.104621|16.760052|4.419892|3.690017|4.148843|2.747872|2.816523|4.283013|0.071177|0.076336|0.087776|0.106067|0.067476|0.077577|0.071825|0.081567|0.239864|0.500000| |3.604043|3.920914|3.138654|26.564023|6.432574|5.298632|4.624034|3.792638|3.767904|4.594353|6.438720|6.521896|55.817225|17.612493|3.944587|0.118890|3.666474|5.558769|15.903147|4.121878|3.695026|4.184603|2.902297|2.971563|4.114263|0.084297|0.095951|0.111389|0.134317|0.075955|0.086349|0.084282|0.088540|0.208458|0.298967|0.500000| |3.108455|3.588457|3.073260|24.547312|6.480685|4.881259|3.863272|3.130740|3.011765|3.494841|4.650125|5.110461|57.780152|17.591883|3.066856|0.088514|3.031850|4.693485|13.638747|3.632588|3.060024|3.402727|2.357050|2.449857|3.561240|0.074280|0.083732|0.090380|0.123252|0.073650|0.088733|0.082723|0.075644|0.146481|0.301711|0.300352|0.500000| |2.458609|2.539536|2.139587|20.269233|4.902605|4.518216|3.810305|3.805528|4.665978|6.857878|6.938691|4.743557|27.790376|4.304941|8.761914|0.212576|17.568796|16.955439|33.823532|8.473234|6.737803|7.712651|4.165112|3.915832|7.525785|0.063361|0.062783|0.076505|0.075083|0.055954|0.059017|0.055655|0.088089|0.244957|0.143500|0.118587|0.098211|0.500000| |2.358190|2.412009|2.053377|19.978868|4.781471|4.642816|3.726483|4.015166|5.167177|6.784051|5.641054|4.198382|23.571795|3.303039|8.863498|0.174318|17.568046|16.519604|41.960967|12.459769|8.016511|9.849385|4.887283|4.670606|8.090510|0.062426|0.059436|0.072940|0.068989|0.054830|0.056447|0.052868|0.094967|0.159494|0.102852|0.090625|0.078064|0.300156|0.500000| |2.260561|2.138929|1.826649|16.192613|3.682917|3.893298|2.869153|3.237975|4.206390|4.812591|3.801779|3.033826|17.576335|2.607716|7.344651|0.223708|5.892564|12.156535|52.587618|9.805936|25.713011|12.956906|7.066712|4.632470|12.972014|0.060205|0.058782|0.071805|0.060668|0.049136|0.048625|0.048531|0.081059|0.105273|0.076165|0.078078|0.063609|0.130513|0.137100|0.500000| |3.081542|2.759231|2.275234|20.925389|4.469818|5.165570|3.838324|4.814407|6.754296|6.273780|4.473966|3.729840|20.025942|2.783380|6.981230|0.193669|4.552721|7.337439|26.872386|6.667958|9.361025|12.249964|17.342475|8.815331|6.483394|0.083102|0.077844|0.102822|0.076022|0.061818|0.058909|0.059860|0.121711|0.110238|0.077134|0.084795|0.067224|0.108205|0.115505|0.195945|0.500000| |2.570793|2.367164|2.014656|18.547686|4.060646|4.727258|3.267522|4.118920|5.553551|4.956862|3.644453|3.120978|17.263318|2.355025|5.704975|0.141100|4.290825|7.171588|29.714208|7.965534|10.551852|12.725621|17.633838|8.833663|6.908247|0.071283|0.064942|0.081979|0.064363|0.055626|0.052832|0.052670|0.109583|0.091373|0.066359|0.069316|0.057792|0.098273|0.117528|0.183063|0.300951|0.500000| |2.975381|2.836731|2.381578|24.325096|5.234974|6.391248|4.464630|6.362871|8.911914|6.210203|4.422662|3.946585|20.558478|2.605565|5.598278|0.124244|4.425960|6.556216|24.150517|7.238195|6.698005|9.660397|8.938809|17.546949|5.435398|0.083784|0.072025|0.093778|0.075361|0.066437|0.062843|0.060308|0.172750|0.103256|0.072942|0.074311|0.063291|0.104234|0.134110|0.116586|0.174022|0.219214|0.500000| |3.628802|3.224272|2.647954|26.316967|5.345038|7.098904|4.734431|7.132387|8.904978|5.697041|4.245157|3.970222|20.649156|2.620114|4.868621|0.119771|3.653269|5.585366|20.128827|5.634943|5.775986|7.734275|8.814181|17.528820|4.812835|0.104139|0.086746|0.118831|0.083859|0.074360|0.067763|0.067523|0.212513|0.097910|0.071113|0.076852|0.063951|0.090172|0.102531|0.109429|0.215660|0.207478|0.301843|0.500000| 2158.413528 -10621.306852 3763.465927 -207.870912 -4907.298309 2746.524967 -2160.773342 2.001093 3D49800000000003 43C757E9E2BE1F2F 434D269AB4C076DD 413BB59CFFFFFFFD C04B800000000000 424B9B66D1B9FFFE