Version2.1 2021-01-12T00:43:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4 C08713684 RHF 6-31G(d) (6D,7F) C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4 C01[X(C23H27N3O5S1)] 171 C1 538 O=C(NC(=O)NC12CC3CC(C2)CC(C1)C3)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](S2)C O=C(NC(=O)NC12CC3CC(C2)CC(C1)C3)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](S2)C C[C@@H]1Sc2ccc(cc2NC1=O)C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4 InChIKey=YTXVKAVWKUQRNF-WIKAJDCBSA-N InChI=1S/C23H27N3O5S/c1-12-20(28)24-17-7-16(2-3-18(17)32-12)21(29)31-11-19(27)25-22(30)26-23-8-13-4-14(9-23)6-15(5-13)10-23/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,24,28)(H2,25,26,27,30)/t12-,13?,14?,15?,23?/m0/s1 InChI=1/C23H27N3O5S/c1-12-20(28)24-17-7-16(2-3-18(17)32-12)21(29)31-11-19(27)25-22(30)26-23-8-13-4-14(9-23)6-15(5-13)10-23/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,24,28)(H2,25,26,27,30)/t12-,13?,14?,15?,23?/m0/s1/f/h24-26H C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4 C01[X(C23H27N3O5S1)] 171 C01 538 O=C(NC(=O)NC12CC3CC(C2)CC(C1)C3)COC(=O)c1ccc2c(c1)NC(=O)[C@@H](S2)C O=C(NC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)COC(=O)[C]1[CH][CH][C]2[C]([CH]1)NC(=O)[C@@H](S2)C C[C@@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4 InChIKey=YTXVKAVWKUQRNF-BAYBQNOYSA-N InChI=1S/C23H27N3O5S/c1-12-20(28)24-17-7-16(2-3-18(17)32-12)21(29)31-11-19(27)25-22(30)26-23-8-13-4-14(9-23)6-15(5-13)10-23/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,24,28)(H2,25,26,27,30)/t12-,13-,14+,15-,23-/m0/s1 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0.2314 0.3630 0.2390 0.8016 0.6835 0.8571 0.7006 0.8570 0.8569 0.1668 0.6470 0.1794 0.2683 0.1074 0.0517 0.1145 0.0762 0.6820 0.8205 0.7789 0.8373 0.8498 0.8276 0.3969 0.4331 0.3481 0.8478 0.5854 0.4251 0.8482 0.7349 0.6691 0.7721 0.8181 0.2205 0.8269 0.6013 0.5236 0.6393 0.8513 0.4103 0.5764 0.8062 0.3671 0.3535 0.5718 0.8570 0.3445 0.8562 0.8569 0.8431 0.8035 0.5569 0.5901 0.4450 0.5004 0.5121 0.3970 0.8570 0.8571 0.7010 0.4452 0.4559 0.8491 0.3303 0.8536 0.8402 0.8347 0.8404 0.8571 0.7166 0.3455 0.6567 0.8485 0.8330 0.7069 0.8567 0.6792 0.6889 0.8360 0.7366 0.8134 0.5439 0.8053 0.8462 0.8571 0.8571 0.8037 0.7362 0.2888 0.6801 0.4781 0.4930 0.4916 0.1266 0.3605 0.5930 0.7722 0.4368 0.6919 0.8523 0.6579 0.3568 0.4204 0.4968 0.7137 0.7232 0.5426 0.7533 0.6713 0.8034 0.8384 0.1015 0.8346 0.4578 0.8515 0.0244 0.8268 0.0934 0.6095 0.8319 0.8545 0.5724 0.7871 0.3033 0.6239 0.4370 0.3559 0.3227 0.4719 0.1992 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 6 1 6 8 7 6 6 6 6 6 6 16 6 8 8 6 6 8 7 6 8 7 6 6 6 6 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 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783 3072.1535 63097.9818 64438.3874 0.99999 0.00091 0.00329 -0.00096 0.99989 0.01504 -0.00328 -0.01504 0.99988 1 0.02819 0.00137 0.00134 0.58745 0.02860 0.02801 11.98 16.07 27.36 45.23 70.43 82.62 92.11 103.80 134.08 141.07 146.10 168.32 186.88 212.87 238.04 311.47 337.06 360.66 388.65 401.91 423.68 434.32 453.47 472.63 484.58 485.28 490.18 571.48 600.71 619.60 621.48 624.92 628.19 637.75 696.80 707.00 711.46 713.92 733.59 758.38 765.48 817.96 857.28 884.83 896.05 907.49 914.76 1011.09 1013.13 1059.39 1069.17 1122.73 1135.83 1146.32 1161.64 1194.35 1202.79 1214.43 1234.20 1238.58 1257.29 1274.66 1296.87 1380.02 1382.34 1408.48 1410.08 1419.49 1437.21 1458.18 1469.10 1491.11 1511.24 1526.61 1542.36 1544.26 1560.37 1578.74 1587.71 1600.81 1626.20 1635.61 1653.88 1659.02 1683.03 1695.64 1713.47 1725.68 1743.19 1762.32 1765.26 1771.06 1779.36 1786.06 1797.58 1835.36 1849.23 1864.15 1902.41 1905.47 1959.27 1987.16 2008.49 2020.52 2024.31 2032.82 2059.46 2080.39 2086.89 2090.42 2091.70 2102.66 2121.48 2135.98 2140.93 2141.51 2144.13 2188.06 2188.64 2210.42 2211.36 2212.43 2223.58 2246.92 2265.23 2350.89 2353.74 2355.64 2360.00 2365.36 2369.65 2370.74 2375.49 2377.33 2411.54 2419.55 2433.11 2451.51 2546.24 2600.93 2850.92 2852.02 2861.70 2982.96 4568.02 4588.99 4590.35 4594.57 4596.74 4611.94 4626.80 4631.16 4632.67 4632.80 4640.87 4644.41 4647.75 4654.25 4666.98 4726.87 4730.01 4733.55 4741.97 4745.80 4762.88 4871.43 4885.76 4921.78 5541.00 5542.46 5557.76 0.522901 0.549410 0.550354 0.461414 -1821.455465 -1821.428956 -1821.428011 -1821.516952 2.983096D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4 C08713684 RHF 6-31G(d) (6D,10F) C1 457.167143 |X|Y|Z| 183.463591 37.093993 25.927904 56.088474 27 6 7 8 16 22 3 1 1 |36.858105| |12.430892|36.858105| |8.860090|17.636460|0.500000| |7.588345|12.546524|0.253395|36.858105| |5.911751|8.020223|0.212763|15.933968|73.516695| |5.887579|7.750140|0.161335|13.966354|15.167709|53.358707| |5.449939|6.507089|0.135251|7.663028|9.529754|18.517574|36.858105| |4.141860|4.470121|0.100411|5.169795|7.334996|10.777282|13.760945|36.858105| |3.537222|3.690519|0.085538|3.910590|5.745110|7.049262|7.924771|13.742813|36.858105| |3.608001|3.766434|0.087738|3.694584|5.379196|6.190625|6.831416|7.912040|13.717485|36.858105| |4.397696|4.778699|0.108409|4.357801|6.095025|7.018341|7.916070|6.893332|7.972724|13.786838|36.858105| |5.742159|6.994055|0.145040|6.363060|8.108649|10.659692|13.664533|7.940084|6.876463|7.909907|13.728019|36.858105| |6.770329|10.470801|0.225338|6.906376|8.907369|8.609724|6.948695|4.729778|4.198048|4.719000|6.936960|10.771474|388.023441| |2.845000|2.901144|0.069608|3.103782|4.793239|5.330591|5.086447|7.742141|12.801462|7.573064|5.052514|4.474289|22.484628|36.858105| |2.659314|2.703935|0.065561|2.980844|4.720965|5.113251|4.531784|6.755084|8.017240|5.270880|3.999339|3.803319|20.080861|15.997644|73.516695| |2.531085|2.558149|0.062428|2.644458|4.128222|4.332247|4.016714|5.289977|8.144279|6.985519|4.636851|3.852790|20.290757|14.377591|15.311268|73.516695| |2.163875|2.170978|0.053917|2.255107|3.606215|3.607602|3.163536|3.983660|5.228281|4.620368|3.460643|3.012370|16.795409|8.186910|12.888580|24.216743|36.858105| |1.965279|1.964576|0.049368|1.995342|3.206005|3.106883|2.690949|3.193441|4.069792|4.003915|3.128435|2.671500|15.404658|5.277436|8.222203|14.324254|12.508396|36.858105| |2.020359|2.016676|0.050692|2.010437|3.207476|3.101096|2.714368|3.138327|4.050738|4.298486|3.369593|2.785543|16.129109|4.816716|7.164900|12.866705|7.980998|16.120173|73.516695| |1.731827|1.730384|0.043960|1.766658|2.880233|2.717313|2.288107|2.667359|3.215976|3.117408|2.555586|2.251432|13.355948|4.046393|6.820257|9.444704|7.938457|13.767241|14.843736|53.358707| |1.574564|1.566400|0.040140|1.583339|2.597113|2.395414|1.991219|2.258711|2.658040|2.646890|2.243578|1.986226|12.071423|3.158808|5.336523|6.997920|5.076313|7.654965|11.615918|18.418932|36.858105| |1.576589|1.558047|0.039977|1.556180|2.546388|2.334987|1.944994|2.175841|2.562755|2.619660|2.244575|1.969336|12.061172|2.953281|4.894318|6.526795|4.416268|6.592359|11.801337|11.348653|16.016329|73.516695| |1.435724|1.434023|0.036987|1.458931|2.415157|2.196444|1.797640|2.025260|2.323713|2.283596|1.971813|1.778535|10.952321|2.735387|4.758972|5.775480|4.098886|5.286453|8.092762|11.349358|14.000409|14.914158|53.358707| |1.304858|1.301013|0.033792|1.316677|2.191807|1.959692|1.587408|1.758262|1.984416|1.971860|1.739880|1.580677|9.904553|2.267446|3.947616|4.661579|3.129909|3.850381|6.326451|7.014078|7.605782|11.683566|17.650741|36.858105| |1.218070|1.219445|0.031801|1.242940|2.083749|1.846468|1.479270|1.634679|1.815093|1.781436|1.585652|1.460579|9.213048|2.068360|3.669235|4.139692|2.754756|3.181937|5.160419|5.585224|5.107298|7.771805|10.753985|12.380573|36.858105| |1.117210|1.116784|0.029279|1.133473|1.907998|1.669139|1.327693|1.449530|1.593127|1.575594|1.422737|1.317242|8.414298|1.780644|3.151127|3.515871|2.270244|2.581758|4.317040|4.274969|3.808793|6.278723|6.851151|7.544988|12.401561|36.858105| |1.101523|1.092682|0.028650|1.104966|1.861071|1.620737|1.287237|1.401504|1.536664|1.522491|1.379537|1.278628|8.189813|1.710337|3.025831|3.366558|2.161660|2.451125|4.132818|3.996613|3.580545|6.156395|6.062023|6.439026|7.604110|12.403760|36.858105| |1.163928|1.149662|0.030067|1.155246|1.935938|1.694826|1.355880|1.476244|1.634444|1.635363|1.476731|1.356177|8.659841|1.816779|3.174503|3.627620|2.327926|2.718900|4.661085|4.431709|4.190639|7.637451|6.781439|7.570211|6.503249|7.603484|12.406836|36.858105| |1.279051|1.262365|0.032811|1.271641|2.120085|1.881174|1.518263|1.672976|1.876394|1.868498|1.660854|1.513801|9.535801|2.125048|3.705804|4.323678|2.858409|3.446771|5.774310|5.942206|6.142922|10.909913|10.458526|12.380373|7.627723|6.474752|7.584735|12.391768|36.858105| |1.143410|1.133889|0.029732|1.133261|1.896440|1.657084|1.327833|1.434614|1.591410|1.613442|1.466295|1.340375|8.610587|1.746100|3.015875|3.498492|2.203114|2.603011|4.591414|4.127956|3.891450|7.373040|6.006673|6.465359|5.387401|6.480110|7.593148|12.397066|7.590282|36.858105| |1.160424|1.160342|0.030423|1.163535|1.945322|1.708069|1.371616|1.485366|1.653264|1.675898|1.517549|1.384282|8.868194|1.819765|3.137708|3.663833|2.316200|2.757840|4.842337|4.430761|4.181874|7.570739|6.757673|7.563251|6.491553|7.597583|6.473955|7.588525|6.462386|12.397972|36.858105| 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|3.717140|3.948957|0.091326|4.812944|7.240832|9.844056|8.908076|17.736594|8.949978|5.644968|4.964243|5.640352|27.761127|7.241201|13.532952|8.615822|3.893561|3.053260|5.184399|3.557625|2.205650|3.733814|2.727065|1.737668|1.632009|1.444701|1.396408|1.460083|1.654098|1.408481|1.457242|1.394198|1.650005|0.095968|0.087811|0.119079|0.220086|0.500000| |3.088558|3.163053|0.075881|3.067097|4.601552|4.928822|4.934094|5.636460|8.899791|17.765429|8.918083|5.634749|27.751752|6.959068|8.626928|14.093377|5.144245|4.733990|9.624621|4.801310|2.988335|5.325165|3.426023|2.157620|1.917898|1.688183|1.629686|1.768224|2.036739|1.753874|1.826038|1.674900|2.126918|0.074697|0.082083|0.097898|0.091532|0.124252|0.500000| |4.079002|4.367246|0.103195|3.787567|5.450449|5.688250|5.643333|4.963948|5.659847|8.935083|17.733305|8.945793|47.202498|4.102586|5.932407|7.124674|3.114453|2.942823|5.782648|3.303322|2.174288|3.923393|2.598642|1.702448|1.544903|1.395813|1.355919|1.457955|1.629785|1.460020|1.509258|1.397068|1.702687|0.092413|0.112542|0.124668|0.098181|0.107739|0.214902|0.500000| |2.045781|2.082983|0.052081|2.196877|3.547481|3.525775|3.032618|3.812837|4.758127|4.101610|3.174202|2.839291|16.032713|7.259095|12.945312|16.566881|17.586242|8.821809|10.826377|9.914104|4.741372|7.056555|5.577952|3.115694|2.829560|2.308996|2.159073|2.277053|2.770734|2.153083|2.299625|2.178981|2.812011|0.053231|0.053358|0.062845|0.072745|0.106594|0.122001|0.079267|0.500000| |2.152713|2.122863|0.052713|2.212500|3.561726|3.518785|3.032701|3.812802|4.765009|4.119534|3.186567|2.843784|16.024788|7.253328|12.891166|16.542618|17.584851|8.887499|11.153048|9.530725|4.781464|7.481221|5.373281|3.054020|2.707794|2.241595|2.171988|2.337612|2.881035|2.169793|2.237123|2.091333|2.698665|0.056166|0.056257|0.067365|0.071898|0.106453|0.122865|0.079664|0.302260|0.500000| |1.695455|1.697540|0.043169|1.753320|2.875987|2.706621|2.255149|2.651762|3.134079|2.942096|2.427362|2.179883|12.946506|4.028934|7.136967|8.907768|7.778177|9.337540|10.832599|26.038173|9.284004|10.915799|10.770919|4.924422|4.217793|3.166460|2.934235|3.142623|4.159360|2.860423|3.070546|2.876595|3.996634|0.044540|0.045054|0.051486|0.055453|0.073654|0.089804|0.063359|0.225525|0.203869|0.500000| |1.432477|1.440605|0.037170|1.476806|2.449980|2.233280|1.822553|2.064006|2.356965|2.286479|1.970735|1.788996|10.992239|2.801224|4.940729|5.847012|4.197383|5.129437|7.612763|10.869287|9.494621|10.962579|26.041380|9.100818|7.781510|4.818380|4.048202|4.204919|5.768146|3.794278|4.399027|4.223337|6.306507|0.037824|0.038452|0.042811|0.045708|0.057121|0.069358|0.052654|0.122802|0.110517|0.240556|0.500000| |1.223016|1.232797|0.032170|1.260727|2.114216|1.877650|1.503976|1.663361|1.845985|1.808243|1.608510|1.483052|9.348252|2.104702|3.737174|4.203617|2.790474|3.192920|5.157474|5.559112|4.826764|7.187790|9.818978|8.801425|17.482013|8.809438|5.513238|4.856048|5.520723|4.458026|5.738441|6.931540|6.946731|0.032505|0.033009|0.036118|0.038498|0.046159|0.053985|0.043464|0.081369|0.074794|0.118036|0.229283|0.500000| |1.226409|1.224337|0.031887|1.253839|2.106539|1.866108|1.490144|1.655221|1.828696|1.773516|1.575140|1.459490|9.180586|2.102763|3.782632|4.168410|2.807062|3.153833|5.007665|5.566981|4.843271|7.237353|9.885430|8.818326|17.515330|8.786788|6.926541|5.747208|6.968370|4.459093|4.851499|5.505842|5.519939|0.032739|0.033059|0.036367|0.038343|0.046261|0.052654|0.042365|0.080522|0.078258|0.121911|0.206740|0.301893|0.500000| |1.071150|1.073002|0.028194|1.092975|1.847042|1.607287|1.270956|1.385159|1.509893|1.485053|1.346910|1.255781|8.050779|1.683516|3.002843|3.283627|2.108048|2.341550|3.898716|3.818134|3.255234|5.325296|5.690082|5.503035|8.857528|17.532677|8.813856|5.516284|4.858817|4.848956|5.513902|8.813370|4.858162|0.028659|0.029050|0.031455|0.032949|0.038531|0.043863|0.036627|0.060189|0.057964|0.079985|0.116607|0.214054|0.213310|0.500000| |1.039551|1.031220|0.027129|1.040868|1.757716|1.519370|1.201429|1.299427|1.416060|1.407517|1.285689|1.195982|7.716715|1.560359|2.758573|3.046992|1.927638|2.162477|3.688778|3.437680|3.005106|5.260661|4.871804|4.823351|5.513067|8.803635|17.518667|8.788945|5.501242|6.916231|5.723762|6.929319|4.443497|0.027834|0.028370|0.030544|0.030963|0.035943|0.041699|0.035219|0.053464|0.053733|0.069892|0.092146|0.123266|0.141379|0.212251|0.500000| |1.105249|1.093698|0.028651|1.109951|1.872963|1.629739|1.290820|1.410131|1.539904|1.512860|1.368779|1.274496|8.147486|1.723384|3.077184|3.368829|2.176965|2.426792|4.036263|3.967620|3.465327|5.852503|5.849005|5.688400|6.916108|8.792452|17.512969|8.793470|6.906877|5.505706|4.839651|5.506640|4.437524|0.029629|0.030021|0.032634|0.033331|0.039246|0.044743|0.037193|0.060534|0.061601|0.082565|0.110228|0.141310|0.207380|0.212997|0.302893|0.500000| 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|1.100399|1.109861|0.029193|1.122941|1.888099|1.650565|1.314739|1.424348|1.567734|1.569388|1.426042|1.315516|8.452696|1.728544|3.021792|3.420549|2.161839|2.476119|4.243570|3.969477|3.459672|5.804647|5.829594|5.690946|6.905806|8.790564|5.506410|4.841703|4.438530|5.505386|8.792583|17.510979|6.910542|0.029239|0.029964|0.032235|0.033617|0.039139|0.046885|0.039141|0.061522|0.057685|0.079779|0.118444|0.207496|0.141100|0.212955|0.141514|0.123072|0.106674|0.106077|0.105681|0.141251|0.123113|0.212884|0.500000| 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