Version2.1 2020-12-28T03:09:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc2=C[C@@H](C(=O)[NH+]=c2cc1OC)CN(Cc3cccs3)S(=O)(=O)c4ccc(cc4)F C39324941 RHF 6-31G(d) (6D,7F) COc1cc2=C[C@@H](C(=O)[NH+]=c2cc1OC)CN(Cc3cccs3)S(=O)(=O)c4ccc(cc4)F C01[X(C23H22F1N2O5S2)] 159 C1 547 COc1cc2=[NH+]C(=O)[C@H](C=c2cc1OC)CN(S(=O)(=O)c1ccc(cc1)F)Cc1cccs1 COc1cc2=[NH+]C(=O)[C@H](C=c2cc1OC)CN(S(=O)(=O)c1ccc(cc1)F)Cc1cccs1 COC1=CC2=C[C@H](CN(Cc3sccc3)[S](=O)(=O)c4ccc(F)cc4)C(=O)[NH+]=C2C=C1OC InChIKey=NMSYGTCNNCWYPC-MRXNPFEDSA-O InChI=1S/C23H21FN2O5S2/c1-30-21-11-15-10-16(23(27)25-20(15)12-22(21)31-2)13-26(14-18-4-3-9-32-18)33(28,29)19-7-5-17(24)6-8-19/h3-12,16H,13-14H2,1-2H3/p+1/t16-/m1/s1 InChI=1/C23H21FN2O5S2/c1-30-21-11-15-10-16(23(27)25-20(15)12-22(21)31-2)13-26(14-18-4-3-9-32-18)33(28,29)19-7-5-17(24)6-8-19/h3-12,16H,13-14H2,1-2H3/p+1/t16-/m1/s1/fC23H22FN2O5S2/h25H/q+1 COc1cc2=C[C@@H](C(=O)[NH+]=c2cc1OC)CN(Cc3cccs3)S(=O)(=O)c4ccc(cc4)F C01[X(C23H22F1N2O5S2)] 159 C01 547 COc1cc2=[NH+]C(=O)[C@H](C=c2cc1OC)CN(S(=O)(=O)c1ccc(cc1)F)Cc1cccs1 CO[C]1=C[C]2=C[C@H](CN([S@]([O])(=O)[C]3[CH][CH][C]([CH][CH]3)F)CC3=[CH][CH]=[CH]S3)C(=O)N[C]2[CH][C]1[O]C CO[C]1[CH][C]2NC(=O)[C@@H](CN(Cc3sccc3)[S]([O])(=O)[C]4[CH][CH][C](F)[CH][CH]4)C=C2C=C1OC InChIKey=NYQXENPANPLDBI-MRXNPFEDSA-N InChI=1S/C23H22FN2O5S2/c1-30-21-11-15-10-16(23(27)25-20(15)12-22(21)31-2)13-26(14-18-4-3-9-32-18)33(28,29)19-7-5-17(24)6-8-19/h3-12,16H,13-14H2,1-2H3,(H,25,27)/t16-/m1/s1 InChI=1/C23H22FN2O5S2/c1-30-21-11-15-10-16(23(27)25-20(15)12-22(21)31-2)13-26(14-18-4-3-9-32-18)33(28,29)19-7-5-17(24)6-8-19/h3-12,16H,13-14H2,1-2H3,(H,25,27)/t16-/m1/s1/f/h25H 3735.3792942928 -2261.1239645 1-A 21431.3545 127 420 547 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1.00783 1.00783 11863.3099 31171.9156 36817.9904 0.99994 0.01066 -0.00272 -0.01064 0.99993 0.00444 0.00276 -0.00441 0.99999 1 0.00730 0.00278 0.00235 0.15213 0.05790 0.04902 19.71 23.48 32.66 37.41 41.58 45.69 66.41 87.24 106.40 132.78 151.39 155.25 190.86 220.98 229.67 252.36 266.61 274.71 295.26 303.90 308.63 346.30 380.95 389.22 412.61 437.30 443.13 467.97 500.45 510.62 542.52 575.35 607.52 648.16 653.89 665.97 681.83 692.57 725.09 741.30 748.79 778.73 796.97 855.22 872.45 878.20 893.56 921.30 939.53 971.24 993.94 1011.95 1020.31 1045.84 1099.95 1113.64 1120.52 1136.28 1139.29 1152.86 1154.37 1182.18 1218.61 1276.43 1314.60 1316.90 1330.14 1332.04 1342.31 1375.32 1392.13 1415.41 1434.79 1451.61 1469.66 1536.44 1547.38 1550.21 1595.45 1595.94 1604.05 1614.97 1629.72 1648.44 1655.24 1708.47 1726.45 1735.91 1755.13 1800.63 1807.67 1841.27 1850.32 1852.39 1858.99 1880.65 1885.39 1898.02 1906.70 1924.98 1935.50 1960.97 1995.90 2013.76 2028.60 2040.16 2058.83 2068.29 2075.29 2092.24 2115.42 2171.75 2187.72 2204.67 2224.86 2246.62 2249.72 2263.34 2300.15 2338.89 2344.76 2356.02 2358.88 2371.74 2372.51 2373.25 2376.19 2378.07 2421.59 2427.89 2466.37 2538.18 2566.07 2592.79 2600.65 2665.81 2932.95 4637.93 4656.18 4677.68 4688.65 4695.09 4741.77 4769.32 4803.82 4825.95 4843.76 4877.15 4894.16 4898.67 4907.76 4910.89 4916.60 4921.19 4922.51 4931.63 4934.43 4959.42 5485.98 0.456322 0.484777 0.485721 0.392165 -2260.667642 -2260.639187 -2260.638243 -2260.731800 3.137917D-04 MUNgauss RevisionA2.0 retrievium 28-Dec-2020 DUDE COc1cc2=C[C@@H](C(=O)[NH+]=c2cc1OC)CN(Cc3cccs3)S(=O)(=O)c4ccc(cc4)F C39324941 RHF 6-31G(d) (6D,10F) C1 489.095419 |X|Y|Z| 121.976506 68.593724 42.987104 71.115825 25 6 7 16 21 2 2 |36.858105| |13.499673|73.516695| |8.059314|25.524695|36.858105| |6.694732|14.149572|14.246918|36.858105| |4.433202|9.147918|7.820730|13.113078|36.858105| |3.680382|6.995120|5.198167|7.767365|14.178437|36.858105| 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|1.961976|3.468291|2.180242|2.556055|2.914227|3.637266|4.221908|0.136793|3.371415|5.860735|3.782866|0.069538|2.617533|2.207728|2.053344|3.210987|1.669370|4.764127|9.618388|5.906099|4.284108|3.922605|3.028772|2.767417|22.540545|76.959891|13.102102|12.887664|36.858105| |1.760366|3.086098|1.906507|2.193459|2.433290|2.926444|3.274882|0.101035|2.739961|4.832091|3.166080|0.059218|2.211090|1.910156|1.798201|2.854038|1.493040|3.727941|6.931145|4.898727|3.902022|3.772078|2.957408|2.655674|20.838342|49.833339|11.787511|9.054314|13.734342|36.858105| |1.601701|2.814079|1.723476|1.949369|2.139887|2.500789|2.772843|0.085899|2.410653|4.304386|2.837592|0.053833|1.979849|1.737942|1.640227|2.630970|1.387934|3.024955|5.298242|3.881802|3.187144|3.058286|2.512542|2.310010|18.086731|33.790720|7.959178|6.917424|7.954255|13.762085|36.858105| |1.598005|2.829081|1.737396|1.954688|2.156727|2.497468|2.790259|0.088678|2.466419|4.427118|2.912316|0.055507|2.018931|1.775546|1.666943|2.676110|1.417863|2.917865|5.005875|3.598413|2.898871|2.700365|2.259605|2.129747|17.015968|30.185627|6.637231|6.580881|6.982578|8.021692|13.825279|36.858105| |1.741734|3.110146|1.933539|2.193418|2.463777|2.886583|3.294187|0.109383|2.886271|5.158104|3.361281|0.063578|2.308429|2.003033|1.860941|2.959557|1.564275|3.324112|5.739706|3.918816|3.030750|2.742150|2.283158|2.179125|17.838921|33.733923|6.804005|7.637545|7.956114|6.833850|7.859473|13.756576|36.858105| |1.949970|3.486692|2.201083|2.557035|2.940894|3.599366|4.240628|0.146921|3.502992|6.138141|3.943907|0.072924|2.696721|2.277874|2.099659|3.285311|1.718060|4.327289|7.997962|4.965624|3.621493|3.219496|2.600167|2.460576|20.444943|49.522429|8.758420|10.852669|13.692168|7.880125|6.838014|8.025059|13.832122|36.858105| |1.458859|2.584240|1.572862|1.744011|1.901743|2.152489|2.370578|0.074196|2.152659|3.886963|2.591407|0.049990|1.802375|1.610024|1.518597|2.463289|1.314460|2.443365|4.020854|2.944953|2.463377|2.314568|1.990156|1.894846|14.974342|23.336342|5.306817|5.272266|4.709001|5.329415|8.205951|14.462087|8.205597|5.338129|97.533100| |17.581245|16.430461|7.092196|6.683199|4.491402|3.833196|2.961365|0.079130|2.687241|4.094415|4.012432|0.073531|3.672469|3.739819|4.720103|7.602354|3.253811|2.577367|3.121367|1.957655|1.866153|1.835705|1.706531|1.648541|12.257088|16.961335|3.949298|5.115002|2.082534|1.859484|1.693423|1.696599|1.858209|2.082807|3.478251|0.500000| |17.580906|16.430622|7.091822|6.682996|4.490728|3.829959|2.955263|0.076058|2.692696|4.111062|4.012963|0.073639|3.672119|3.739154|4.719217|7.600753|3.253120|2.663896|3.151248|1.993638|1.949625|1.942987|1.832132|1.766740|12.910626|16.872166|4.028028|4.972199|2.019102|1.816598|1.637900|1.617281|1.752432|1.975140|3.306218|0.297900|0.500000| |17.686121|16.973032|5.919583|4.899445|3.572772|3.048523|2.471319|0.065217|2.326370|3.620035|3.511340|0.066180|3.151943|3.389590|4.403536|7.877536|3.389922|2.211624|2.680421|1.725517|1.676662|1.659837|1.574014|1.531671|11.241285|14.302622|3.398355|4.147109|1.772599|1.608842|1.476675|1.474100|1.594995|1.764138|3.052401|0.299599|0.299607|0.500000| |7.343145|12.488598|9.056529|17.771101|8.804784|7.133276|4.576209|0.115682|3.849520|5.528537|5.677685|0.097257|5.529913|4.880765|5.596561|7.676439|3.317415|3.800455|4.314462|2.575758|2.435104|2.369134|2.156504|2.073781|15.664316|23.068951|5.219836|7.343394|2.646390|2.282587|2.014891|2.001489|2.228350|2.604996|4.003591|0.219985|0.219855|0.144251|0.500000| |3.773593|6.755905|4.743798|7.092320|9.059094|17.735450|8.738035|0.210249|5.468626|7.492859|6.768030|0.109530|5.615428|4.186729|3.971828|5.603571|2.672270|6.863985|7.240173|3.806675|3.415222|3.230349|2.766621|2.616935|20.526121|38.919340|7.961765|14.501389|3.916043|3.150856|2.645920|2.600006|2.971335|3.741839|4.999968|0.111832|0.111586|0.086467|0.215513|0.500000| |3.298121|7.565316|5.499586|4.880889|5.561308|4.204134|3.897326|0.097587|4.755599|7.206409|9.922327|0.222997|8.945095|17.785398|8.898643|12.747327|7.462092|3.112135|3.529444|2.303232|2.188228|2.007187|1.902526|1.970517|15.648605|16.458435|3.674682|4.570011|2.052663|1.791094|1.645132|1.688190|1.898480|2.130992|3.471241|0.087275|0.087258|0.081831|0.106383|0.096441|0.500000| |3.251260|7.575631|4.689883|3.774810|3.701601|2.971992|2.713533|0.069180|3.048270|4.884304|5.308700|0.114578|4.560795|6.682038|7.012985|16.405577|17.627907|2.344403|2.742307|1.835175|1.791986|1.689172|1.638528|1.691090|12.940141|13.194435|3.046571|3.612300|1.663101|1.489681|1.380879|1.404878|1.545439|1.701221|2.926395|0.081934|0.085214|0.085289|0.087661|0.073268|0.222692|0.500000| |3.251663|7.576085|4.690134|3.775184|3.702137|2.973717|2.718369|0.071478|3.040222|4.856095|5.306777|0.114141|4.560944|6.682690|7.013373|16.405585|17.627893|2.284702|2.722633|1.806977|1.726395|1.617118|1.546636|1.586312|12.280570|13.238123|3.012218|3.666470|1.698248|1.513239|1.413862|1.456189|1.616859|1.768907|3.044228|0.085244|0.081929|0.085298|0.087681|0.073345|0.222731|0.296961|0.500000| |3.422694|7.990516|4.434878|3.448509|3.185679|2.604571|2.344649|0.061279|2.531476|4.074402|4.214123|0.088220|3.630192|4.915831|5.944859|16.953264|17.708079|2.039122|2.441107|1.631478|1.584515|1.508546|1.458528|1.488118|11.277894|12.046909|2.794216|3.321548|1.538407|1.388020|1.296464|1.322558|1.449110|1.579196|2.773471|0.086034|0.086016|0.093759|0.082697|0.066140|0.145878|0.299263|0.299259|0.500000| |2.336915|4.383024|2.931067|3.490226|4.548828|5.846944|8.829955|0.185397|7.670206|13.413666|7.092802|0.124752|4.369675|3.375280|2.897217|4.345735|2.269133|17.693771|12.672807|7.758281|7.248304|5.440839|4.465962|4.595977|44.087379|38.711033|8.260661|8.885490|4.022784|3.305042|2.757532|2.668710|2.992412|3.727584|5.122157|0.065280|0.068356|0.057501|0.092600|0.143739|0.086916|0.065690|0.062938|0.056169|0.500000| |2.693804|4.898084|3.270879|4.119564|5.209681|7.507713|8.742534|0.183820|5.815248|8.850470|6.189380|0.105378|4.345000|3.358852|3.034264|4.499089|2.270426|17.597099|12.271498|6.112223|5.867528|5.370077|4.281138|3.969608|32.047142|49.370646|10.826443|12.383206|4.340492|3.540793|2.855172|2.697190|2.990841|3.803530|5.123664|0.075881|0.080791|0.065147|0.115370|0.213156|0.083011|0.064709|0.062099|0.056625|0.305339|0.500000| |1.789010|3.229511|2.043885|2.352827|2.750108|3.361022|4.220182|0.122548|3.650196|6.879855|3.930176|0.073842|2.592900|2.185207|1.983631|3.114462|1.648967|5.622565|12.472768|17.634101|8.908877|6.558305|4.542472|4.220336|38.372880|50.205487|11.300371|8.432514|7.062958|6.218687|4.787258|4.264811|4.472881|5.565505|7.650362|0.051229|0.051653|0.045151|0.065670|0.094257|0.057558|0.046645|0.046333|0.042041|0.150922|0.134702|0.500000| |1.852758|3.421447|2.203656|2.524002|3.063064|3.711717|5.087538|0.142986|4.780490|9.881197|4.831440|0.091588|3.012599|2.494338|2.194089|3.417385|1.827758|6.755281|12.584846|17.606161|8.922687|5.569069|4.301997|4.462722|48.664516|38.825490|8.177426|7.640407|5.032829|4.191572|3.542664|3.445471|3.844418|4.711134|6.483422|0.052592|0.053188|0.046602|0.068405|0.097844|0.066464|0.052207|0.051643|0.046084|0.208971|0.144187|0.305361|0.500000| |1.853460|3.275245|2.037924|2.347959|2.629056|3.151638|3.523614|0.093161|3.003347|5.322918|3.447949|0.064482|2.399076|2.062261|1.930066|3.049660|1.594610|4.894273|7.787503|6.543294|8.918703|17.766303|8.596086|5.731966|37.721189|39.839538|13.777036|7.441925|4.330445|4.288583|3.356402|2.874354|2.873815|3.394684|5.482000|0.052264|0.055092|0.046885|0.067274|0.092588|0.053661|0.045418|0.043791|0.041018|0.132624|0.146803|0.177635|0.135145|0.500000| |1.658381|2.953371|1.811165|2.017550|2.210682|2.493040|2.702827|0.069651|2.492227|4.494052|2.991682|0.057552|2.089483|1.856240|1.746691|2.813372|1.493150|3.452518|4.778349|4.006875|5.719625|8.594604|17.751295|8.918254|37.776496|23.011721|6.771637|4.922967|2.734234|2.723553|2.339220|2.093171|2.091636|2.352002|4.188389|0.045784|0.049493|0.042568|0.056915|0.070818|0.049133|0.043132|0.040605|0.038701|0.102193|0.103316|0.104620|0.096958|0.201844|0.500000| |1.576318|2.879429|1.782180|1.948553|2.178590|2.394247|2.681432|0.068288|2.655595|5.009928|3.193569|0.063158|2.157975|1.931987|1.775930|2.874648|1.557912|3.317824|4.402257|3.835684|5.401851|5.681792|8.763582|17.789274|55.412305|19.487760|5.182908|4.293471|2.396804|2.315094|2.053148|1.910661|1.950413|2.169605|3.877163|0.043153|0.046450|0.040583|0.053362|0.065017|0.052289|0.045685|0.042529|0.040170|0.106657|0.093174|0.095581|0.102258|0.122521|0.203645|0.500000| |1.739865|3.030413|1.861688|2.139672|2.349158|2.813253|3.091478|0.092144|2.588608|4.547966|3.015943|0.056456|2.123531|1.843586|1.747084|2.780442|1.452021|3.630122|6.567236|4.768942|4.069663|4.171690|3.230361|2.809945|21.300458|47.645472|13.868061|8.515826|8.920100|17.765995|8.912405|5.680687|4.935551|5.626312|9.625903|0.050763|0.050323|0.044256|0.062288|0.085024|0.047957|0.040377|0.040607|0.037601|0.090171|0.099177|0.166072|0.109694|0.138889|0.083737|0.067658|0.500000| |1.489287|2.607439|1.583233|1.774160|1.924551|2.215378|2.420674|0.073504|2.137517|3.826660|2.550730|0.048739|1.789160|1.588363|1.508297|2.437919|1.290315|2.645405|4.482397|3.365351|2.895736|2.846996|2.389625|2.189325|16.765658|27.827511|6.955377|5.829324|5.637960|8.860234|17.755809|8.959583|5.626125|4.937280|16.753471|0.043579|0.042362|0.038383|0.051009|0.065046|0.041926|0.035697|0.036421|0.033642|0.068053|0.070435|0.113495|0.085761|0.087001|0.062688|0.054520|0.212602|0.500000| |1.700972|3.056915|1.897089|2.127532|2.383005|2.732093|3.096242|0.103075|2.797929|5.025901|3.311253|0.063262|2.268775|1.987871|1.843205|2.946317|1.567104|3.013810|4.963618|3.405940|2.695155|2.430673|2.067530|2.002061|16.416486|27.750840|5.688136|6.611333|5.635256|4.935140|5.630239|8.942434|17.754679|8.874475|16.792591|0.050473|0.047114|0.043428|0.059497|0.076843|0.052707|0.042844|0.045333|0.040356|0.076462|0.075149|0.104169|0.095889|0.069714|0.052786|0.050316|0.107286|0.124460|0.500000| |2.107168|3.811820|2.443848|2.866478|3.383890|4.202017|5.108818|0.193422|4.150626|7.139719|4.594004|0.083795|3.107463|2.575371|2.342156|3.621458|1.887733|4.807071|8.422868|4.873883|3.553800|3.102470|2.537357|2.438865|20.563494|47.045486|8.017196|11.716499|8.879400|5.620607|4.936687|5.686105|8.965195|17.753935|9.651035|0.062735|0.058882|0.052546|0.080049|0.118257|0.066574|0.051766|0.054338|0.047812|0.112954|0.113548|0.139947|0.133567|0.089006|0.063488|0.059985|0.123895|0.107307|0.213697|0.500000| 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