Version2.2 2021-02-06T16:08:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 17-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)S(=O)(=O)Oc3ccccc3)S(=O)(=O)Oc4ccccc4 C39513779 RHF 6-31G(d) (6D,7F) CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)S(=O)(=O)Oc3ccccc3)S(=O)(=O)Oc4ccccc4 C01[X(C22H27N1O6S3)] 171 C1 546 CSN1CCC[C@@H]([C@]21CC[C@@H](C2)S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 CSN1CCC[C@@H]([C@]21CC[C@@H](C2)S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)[S](=O)(=O)Oc3ccccc3)[S](=O)(=O)Oc4ccccc4 InChIKey=YQPBMYQMSJBYNB-FKBYEOEOSA-N InChI=1S/C22H27NO6S3/c1-30-23-16-8-13-21(32(26,27)29-19-11-6-3-7-12-19)22(23)15-14-20(17-22)31(24,25)28-18-9-4-2-5-10-18/h2-7,9-12,20-21H,8,13-17H2,1H3/t20-,21-,22-/m0/s1 InChI=1/C22H27NO6S3/c1-30-23-16-8-13-21(32(26,27)29-19-11-6-3-7-12-19)22(23)15-14-20(17-22)31(24,25)28-18-9-4-2-5-10-18/h2-7,9-12,20-21H,8,13-17H2,1H3/t20-,21-,22-/m0/s1 CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)S(=O)(=O)Oc3ccccc3)S(=O)(=O)Oc4ccccc4 C01[X(C22H27N1O6S3)] 171 C01 546 CSN1CCC[C@@H]([C@]21CC[C@@H](C2)S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 CSN1CCC[C@@H]([C@]21CC[C@@H](C2)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1 CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)[S](=O)(=O)O[C]3[CH][CH][CH][CH][CH]3)[S](=O)(=O)O[C]4[CH][CH][CH][CH][CH]4 InChIKey=YQPBMYQMSJBYNB-FKBYEOEOSA-N InChI=1S/C22H27NO6S3/c1-30-23-16-8-13-21(32(26,27)29-19-11-6-3-7-12-19)22(23)15-14-20(17-22)31(24,25)28-18-9-4-2-5-10-18/h2-7,9-12,20-21H,8,13-17H2,1H3/t20-,21-,22-/m0/s1 InChI=1/C22H27NO6S3/c1-30-23-16-8-13-21(32(26,27)29-19-11-6-3-7-12-19)22(23)15-14-20(17-22)31(24,25)28-18-9-4-2-5-10-18/h2-7,9-12,20-21H,8,13-17H2,1H3/t20-,21-,22-/m0/s1 4144.2763051318 -2544.79773 1-A 18859.5076 131 415 546 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 16 7 6 6 6 6 1 6 6 6 6 1 6 16 8 8 8 6 6 6 6 6 6 16 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 31.97207 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 7204.3027 29404.2486 32191.9407 1.00000 -0.00078 0.00197 0.00077 0.99997 0.00793 -0.00198 -0.00792 0.99997 1 0.01202 0.00295 0.00269 0.25051 0.06138 0.05606 15.83 22.14 29.65 32.31 43.05 53.42 73.44 83.08 119.05 125.77 160.67 167.58 179.98 183.36 218.95 261.76 268.93 291.67 329.67 335.30 353.10 384.78 405.18 422.01 432.06 446.85 489.38 500.59 512.59 540.83 560.99 594.24 607.56 620.10 664.13 668.51 668.78 684.50 736.17 755.26 770.01 800.62 814.85 837.16 870.06 920.33 954.24 955.93 963.59 976.41 985.48 1020.83 1042.29 1102.55 1104.08 1122.79 1158.36 1167.59 1218.63 1235.98 1252.77 1261.20 1280.70 1297.03 1354.57 1359.01 1360.19 1389.72 1395.50 1402.32 1443.96 1453.92 1499.81 1500.81 1505.64 1533.44 1547.94 1560.99 1570.10 1574.64 1575.06 1581.47 1583.25 1584.76 1616.71 1619.10 1619.56 1622.61 1622.86 1639.59 1693.71 1695.74 1696.54 1719.66 1749.08 1752.74 1753.36 1817.95 1829.01 1834.90 1854.39 1855.15 1876.30 1897.93 1914.52 1918.21 1922.32 1923.04 1941.14 1945.87 1989.28 2012.00 2041.07 2066.65 2071.57 2089.47 2109.65 2110.25 2125.05 2135.23 2142.56 2159.44 2173.21 2176.80 2192.79 2215.25 2221.13 2238.21 2310.89 2333.39 2333.44 2341.33 2348.82 2357.63 2362.04 2379.72 2398.57 2399.18 2401.47 2408.74 2584.62 2584.97 2592.08 2592.97 4589.51 4612.29 4634.70 4668.74 4687.07 4694.84 4698.74 4701.05 4723.96 4746.46 4749.06 4752.22 4755.52 4769.12 4769.68 4798.60 4842.06 4843.78 4858.13 4860.40 4860.96 4876.71 4877.34 4888.29 4891.87 4925.19 4928.45 0.508701 0.536765 0.537709 0.445080 -2544.289029 -2544.260965 -2544.260020 -2544.352650 3.106825D-04 MUNgauss RevisionA2.1 retrievium 06-Feb-2021 DUDE CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)S(=O)(=O)Oc3ccccc3)S(=O)(=O)Oc4ccccc4 C39513779 RHF 6-31G(d) (6D,10F) C1 497.100053 |X|Y|Z| 120.695249 53.585063 37.692313 62.468667 26 6 7 8 16 21 1 2 2 |36.858105| |10.554288|388.023441| |7.016217|79.615601|53.358707| |5.347312|50.802173|17.719616|36.858105| |4.359826|34.572594|10.615985|12.540783|36.858105| |3.710069|29.802395|9.093076|7.623415|12.514208|36.858105| |4.216384|34.047679|10.786307|6.576635|7.574890|12.367422|36.858105| |4.674044|33.973112|9.912104|5.861957|6.884864|8.795013|17.571977|0.500000| |5.015679|48.554577|17.442660|7.577341|6.344665|7.370750|12.152456|0.246804|36.858105| 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|4.311211|42.633715|12.201115|17.501824|8.847980|6.747902|5.661815|0.132993|6.745463|4.512904|4.137186|5.230308|0.160069|6.742729|27.727636|7.310413|5.809083|5.760347|3.167368|2.893552|2.660121|2.636130|2.835208|3.127982|27.790268|5.840593|6.893050|5.937425|2.889111|2.463531|2.177593|2.170112|2.444949|2.878463|0.101243|0.107456|0.123157|0.500000| |5.827331|51.684683|12.539234|17.643957|8.885604|5.546419|4.951155|0.132170|5.587320|4.172804|3.668133|4.117412|0.128002|4.708872|22.083914|5.573448|4.765512|4.929580|2.770478|2.512394|2.384025|2.454291|2.689023|2.882742|24.120688|5.271215|5.627494|5.469202|2.811698|2.394432|2.176106|2.232902|2.558404|2.943030|0.131254|0.133743|0.185696|0.304093|0.500000| |3.644309|28.550052|7.664696|8.865601|17.542797|8.869018|5.509414|0.140159|4.799051|3.500928|3.004505|3.356692|0.095000|4.262411|19.424170|5.006830|4.426120|4.166642|2.267404|2.120491|1.988374|1.976048|2.092053|2.250008|27.971241|5.593052|6.814448|6.829493|3.323496|2.695276|2.387492|2.450783|2.895071|3.512776|0.085625|0.095364|0.113130|0.217331|0.210194|0.500000| |4.776513|33.772625|9.487975|8.917030|17.528178|8.853958|6.791025|0.202030|5.553980|4.120440|3.283697|3.425516|0.095975|4.239177|18.997779|4.665360|4.385583|4.160661|2.242010|2.045818|1.914697|1.934430|2.096518|2.275457|30.835848|6.319236|6.751718|7.705001|3.966972|3.123154|2.792844|2.943037|3.612514|4.450950|0.105723|0.128590|0.155669|0.174270|0.219292|0.301983|0.500000| |3.267234|27.411216|7.902665|6.808948|8.851841|17.587575|8.842334|0.173466|6.695373|4.437711|3.752327|4.347928|0.112242|6.617919|25.063968|6.357465|5.895617|4.974894|2.567531|2.374102|2.136326|2.061629|2.184679|2.443282|46.705250|8.048059|12.877866|9.762838|4.104522|3.289672|2.730805|2.645975|3.021357|3.847610|0.077247|0.090170|0.092817|0.196756|0.139303|0.216083|0.173702|0.500000| |3.250434|24.656505|6.779415|5.537098|8.852091|17.607030|8.801294|0.211581|5.414105|3.998722|3.212276|3.395903|0.088715|4.577514|19.810676|4.874550|4.801812|4.145996|2.157472|1.992173|1.823707|1.788805|1.905699|2.102497|48.539208|8.231795|11.097157|13.450770|5.545888|4.009567|3.289968|3.277315|3.974532|5.519684|0.076255|0.092564|0.095155|0.138832|0.124171|0.211495|0.215370|0.304804|0.500000| |4.109586|33.391045|7.718729|4.130457|3.891557|4.581727|7.173623|0.191299|8.812908|17.715399|8.836960|6.066727|0.135496|6.560965|30.680708|6.185957|7.920390|6.553332|3.093232|2.598781|2.266056|2.247005|2.545745|3.054122|48.183464|15.671118|8.997900|8.314187|4.331934|4.050899|3.414200|3.113433|3.234239|3.763615|0.097910|0.130494|0.100510|0.106260|0.097857|0.089452|0.104552|0.118076|0.110943|0.500000| |6.337561|50.584666|10.091143|4.742915|4.136387|4.309569|6.175317|0.183867|8.718487|17.644168|8.664506|5.878683|0.149257|5.719692|27.859859|5.797995|6.557626|6.397922|3.197284|2.641449|2.359883|2.420121|2.825634|3.361163|33.505327|9.156530|6.696233|6.676370|3.646082|3.331608|2.990865|2.898528|3.094576|3.482684|0.143317|0.216271|0.139923|0.115300|0.117012|0.093323|0.115509|0.107274|0.102581|0.305210|0.500000| |3.450990|30.703753|6.090335|3.477818|3.061897|3.388057|4.356964|0.110583|5.895025|8.774090|17.610366|8.795192|0.175922|6.391770|48.718163|8.190475|12.987820|10.851374|4.474594|3.489279|2.879129|2.805519|3.250690|4.231604|29.956086|8.628536|6.878852|5.619984|2.904626|2.812406|2.477643|2.285092|2.333851|2.608426|0.087955|0.101419|0.083311|0.096433|0.085315|0.074122|0.079864|0.094562|0.082181|0.232767|0.183202|0.500000| |4.471683|43.084388|7.136780|3.858365|3.189065|3.280585|4.091782|0.108263|5.905373|8.669161|17.631733|8.753519|0.223520|5.733179|40.914630|7.580570|8.901699|10.672324|5.013719|3.705779|3.159817|3.247982|4.024210|5.418151|25.083116|6.782885|5.674843|4.992820|2.643746|2.508000|2.274041|2.171209|2.256643|2.486831|0.116210|0.127704|0.101753|0.104586|0.098030|0.076650|0.084455|0.089243|0.078581|0.181666|0.223329|0.302453|0.500000| |3.554591|35.157978|9.476484|6.859273|5.518451|6.218585|6.297029|0.132827|8.568437|5.616660|5.606822|8.712089|0.217345|17.652196|44.075116|11.423372|8.928929|7.695119|3.865023|3.447495|2.951507|2.790335|2.998271|3.527466|34.861982|7.322337|9.375450|6.566527|3.056690|2.673424|2.293585|2.195654|2.395270|2.842146|0.085803|0.095049|0.094495|0.244386|0.142870|0.134196|0.121146|0.211080|0.130273|0.134630|0.125846|0.132841|0.127054|0.500000| |3.240742|29.639502|7.543116|4.782609|4.393691|5.587235|6.911593|0.142329|8.773312|6.885314|6.796507|8.853111|0.174493|17.583440|48.189780|10.275729|11.900676|7.969380|3.657107|3.191470|2.674004|2.514599|2.726405|3.285674|47.671261|10.420201|13.160177|7.751160|3.514523|3.150307|2.618248|2.417491|2.573044|3.075135|0.078822|0.091681|0.084219|0.142836|0.105993|0.105537|0.104287|0.177871|0.125734|0.185101|0.138872|0.178600|0.138024|0.303501|0.500000| |2.168437|19.255284|3.582657|2.510823|2.172986|2.215393|2.313698|0.058515|2.754791|2.734503|3.395808|4.146641|0.120324|3.383389|42.113105|12.446834|8.358834|12.863756|8.944365|17.771565|8.871112|5.627567|4.945865|5.640993|15.571526|3.853383|4.095703|3.308188|1.695913|1.619330|1.476747|1.411638|1.462233|1.600890|0.058790|0.057774|0.056173|0.077492|0.066003|0.057813|0.055114|0.066250|0.055165|0.070267|0.069234|0.093581|0.093660|0.095486|0.090136|0.500000| |2.005509|17.301722|3.092104|2.223603|1.922193|1.889617|1.931979|0.049988|2.252088|2.218855|2.616312|3.031817|0.092696|2.589231|25.352968|7.157643|5.295479|7.480842|5.680603|8.950272|17.725068|8.908739|5.647647|4.952760|12.736319|3.132400|3.289757|2.795751|1.457481|1.388541|1.287173|1.249537|1.299495|1.404719|0.055720|0.052475|0.052553|0.067788|0.060767|0.051954|0.049485|0.055498|0.047572|0.056695|0.058397|0.070079|0.075003|0.074363|0.067464|0.214236|0.500000| |2.221685|18.914142|3.174140|2.254154|1.917608|1.834761|1.891599|0.049967|2.223168|2.226802|2.592743|2.871142|0.091039|2.428302|21.593852|5.650525|4.531161|6.494057|4.977581|5.638668|8.909968|17.723065|8.916786|5.643615|12.163515|3.012476|3.053909|2.698903|1.429976|1.360195|1.275733|1.252774|1.306729|1.398793|0.063673|0.057134|0.057723|0.066878|0.063505|0.051450|0.050275|0.052565|0.046167|0.056010|0.060530|0.067666|0.077748|0.068638|0.061798|0.123815|0.214791|0.500000| |2.878235|24.938355|3.854767|2.600014|2.158546|2.050007|2.181930|0.058430|2.652216|2.764790|3.297460|3.467894|0.113523|2.792448|23.977143|5.769700|4.977906|7.521912|5.672070|4.941999|5.644832|8.909179|17.723522|8.933296|13.717477|3.452388|3.346609|3.013545|1.612888|1.533696|1.442789|1.420809|1.482768|1.583103|0.084952|0.073311|0.071943|0.074808|0.073693|0.056415|0.057344|0.057490|0.051063|0.067759|0.077151|0.083455|0.105888|0.076109|0.069443|0.107412|0.124087|0.214665|0.500000| |3.424615|32.080790|4.950775|3.090850|2.530418|2.484782|2.781791|0.073472|3.603664|4.027652|5.530695|5.540548|0.181318|3.876587|36.627156|7.684230|7.264130|13.123525|8.950267|5.639693|4.954190|5.633600|8.866162|17.739349|17.467277|4.500237|4.205898|3.685077|1.954741|1.862912|1.725721|1.673049|1.738307|1.880070|0.096896|0.090112|0.081979|0.088394|0.083493|0.064085|0.066575|0.069667|0.060777|0.095580|0.109266|0.135872|0.197733|0.099199|0.095005|0.124469|0.107556|0.123851|0.213984|0.500000| |2.351240|16.786954|3.795302|2.539706|2.813935|3.458418|4.114987|0.119315|3.336852|3.429693|2.847384|2.604039|0.064696|2.984066|16.507678|3.758515|4.472926|3.638767|1.820490|1.660938|1.504493|1.473993|1.583249|1.770233|42.181820|12.617065|8.397020|12.848196|8.942409|17.774258|8.872223|5.627439|4.944932|5.640143|0.058623|0.072447|0.063770|0.066499|0.063148|0.070454|0.079080|0.089373|0.103028|0.114630|0.089801|0.081752|0.070423|0.074936|0.091448|0.046385|0.039256|0.038029|0.042642|0.052263|0.500000| |2.158966|14.637166|3.144259|2.116647|2.315003|2.632106|3.010304|0.091915|2.583744|2.720806|2.307398|2.084595|0.053413|2.282209|13.264712|3.042754|3.514369|3.042658|1.556820|1.425549|1.314119|1.305618|1.405014|1.545107|25.352044|7.196910|5.306519|7.478569|5.681619|8.951408|17.726689|8.909486|5.647836|4.953648|0.054932|0.067204|0.058965|0.054766|0.054505|0.058767|0.067419|0.067122|0.077992|0.086512|0.075707|0.065382|0.059614|0.058278|0.066821|0.039423|0.034387|0.034038|0.038393|0.045805|0.214307|0.500000| |2.288764|14.782339|3.138922|2.149407|2.389321|2.588160|2.854018|0.090834|2.443810|2.505982|2.104959|1.925002|0.050581|2.103944|12.032015|2.800916|3.089909|2.789920|1.457829|1.338660|1.251423|1.257955|1.355681|1.470054|21.565746|5.662576|4.531670|6.493246|4.977750|5.638194|8.910427|17.724681|8.917285|5.644302|0.058260|0.071448|0.064170|0.054491|0.056595|0.060972|0.072421|0.064271|0.077601|0.075894|0.072333|0.057755|0.055508|0.054688|0.059543|0.036685|0.032780|0.033050|0.037453|0.043600|0.123822|0.214815|0.500000| |2.733431|17.224484|3.775205|2.657893|3.110537|3.272598|3.453400|0.114796|2.826496|2.737149|2.239995|2.098304|0.055912|2.355789|12.780896|3.018580|3.201280|2.929314|1.546774|1.421694|1.334921|1.346755|1.451709|1.566965|23.913925|5.770320|4.969144|7.521952|5.671015|4.940913|5.644754|8.908959|17.723699|8.932194|0.067755|0.084581|0.079908|0.065528|0.070353|0.079022|0.099440|0.077788|0.101390|0.079997|0.079661|0.059586|0.058888|0.062263|0.065122|0.038795|0.034934|0.035426|0.040173|0.046346|0.107397|0.124091|0.214667|0.500000| |3.152984|21.043051|5.092793|3.685710|4.810604|5.532375|5.539714|0.189476|3.913821|3.460507|2.722453|2.630010|0.069251|3.153821|15.601174|3.713038|3.875887|3.448752|1.803911|1.654431|1.535428|1.533268|1.650089|1.802443|36.456163|7.677300|7.234117|13.123934|8.945101|5.638194|4.954587|5.634679|8.869298|17.733921|0.074944|0.095629|0.093068|0.089135|0.092603|0.117645|0.155630|0.120834|0.192191|0.100615|0.096521|0.071177|0.069195|0.084016|0.087252|0.045364|0.040064|0.039975|0.045091|0.053041|0.124425|0.107565|0.123876|0.214070|0.500000| 2541.841951 -14288.603397 5313.365784 -255.678690 -6689.074353 4144.276603 -2544.797749 2.001163 408AFFFFFFFFFFF0 44F3823E5ABDBC85 44730FDF1FFDC9CA 4266C06BB6200002 B7D16C2614EA07FA 44502FB1D0597744