Version2.0 2020-01-14T04:39:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COCCNC(=O)[C@@H](c1ccc(cc1)O)N(Cc2ccccc2OC)C(=O)c3c(c(ns3)C(=O)N)N C06904977 RHF 6-31G(d) (6D,7F) COCCNC(=O)[C@@H](c1ccc(cc1)O)N(Cc2ccccc2OC)C(=O)c3c(c(ns3)C(=O)N)N C01[X(C24H27N5O6S1)] 183 C1 598 COCCNC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)Cc1ccccc1OC)c1ccc(cc1)O COCCNC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)Cc1ccccc1OC)c1ccc(cc1)O COCCNC(=O)[C@H](N(Cc1ccccc1OC)C(=O)c2snc(C(N)=O)c2N)c3ccc(O)cc3 InChIKey=YIYPLMISIXWRQG-HXUWFJFHSA-N InChI=1S/C24H27N5O6S/c1-34-12-11-27-23(32)20(14-7-9-16(30)10-8-14)29(13-15-5-3-4-6-17(15)35-2)24(33)21-18(25)19(22(26)31)28-36-21/h3-10,20,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)/t20-/m1/s1 InChI=1/C24H27N5O6S/c1-34-12-11-27-23(32)20(14-7-9-16(30)10-8-14)29(13-15-5-3-4-6-17(15)35-2)24(33)21-18(25)19(22(26)31)28-36-21/h3-10,20,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)/t20-/m1/s1/f/h27H,26H2 COCCNC(=O)[C@@H](c1ccc(cc1)O)N(Cc2ccccc2OC)C(=O)c3c(c(ns3)C(=O)N)N C01[X(C24H27N5O6S1)] 183 C01 598 COCCNC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)Cc1ccccc1OC)c1ccc(cc1)O COCCNC(=O)[C@H](N(C(=O)[C@@H]1SN[C@@H]([C@H]1N)C(=O)N)Cc1ccccc1OC)c1ccc(cc1)O COCCNC(=O)[C@H](N(Cc1ccccc1OC)C(=O)[C@@H]2SN[C@@H]([C@H]2N)C(N)=O)c3ccc(O)cc3 InChIKey=KVOJGXNMJWQXAO-PLACYPQZSA-N InChI=1S/C24H31N5O6S/c1-34-12-11-27-23(32)20(14-7-9-16(30)10-8-14)29(13-15-5-3-4-6-17(15)35-2)24(33)21-18(25)19(22(26)31)28-36-21/h3-10,18-21,28,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)/t18-,19+,20-,21-/m1/s1 InChI=1/C24H31N5O6S/c1-34-12-11-27-23(32)20(14-7-9-16(30)10-8-14)29(13-15-5-3-4-6-17(15)35-2)24(33)21-18(25)19(22(26)31)28-36-21/h3-10,18-21,28,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)/t18-,19+,20-,21-/m1/s1/f/h27H,26H2 4189.8584627571 -2043.4889476 1-A 20470.3552 135 463 598 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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 60 61 62 63 6 8 6 6 7 6 8 6 1 6 6 6 6 6 6 8 7 6 6 6 6 6 6 6 8 6 6 8 6 6 6 7 16 6 8 7 7 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 15.99491 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 31.97207 12.00000 15.99491 14.00307 14.00307 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 16314.8519 22989.9052 34822.9779 0.99867 -0.05156 0.00230 0.05157 0.99866 -0.00389 -0.00210 0.00401 0.99999 1 0.00531 0.00377 0.00249 0.11062 0.07850 0.05183 11.82 23.70 26.49 31.33 44.50 57.61 63.94 73.58 83.83 91.86 95.32 116.87 125.60 129.37 137.87 159.23 171.08 209.35 221.00 235.98 242.47 264.48 313.67 335.75 346.57 369.10 372.04 381.68 405.98 430.54 434.89 450.10 456.75 469.84 472.24 490.11 516.97 552.87 582.69 596.71 610.68 643.21 658.28 674.36 683.28 698.88 715.79 744.27 776.30 798.82 812.28 834.76 842.12 854.70 870.96 874.56 886.65 909.66 928.71 930.41 975.96 1008.34 1044.03 1076.25 1109.47 1141.71 1151.17 1192.40 1210.10 1216.44 1226.74 1249.28 1265.91 1278.22 1297.56 1309.67 1324.71 1354.53 1361.50 1371.20 1385.62 1390.96 1433.00 1490.82 1527.48 1533.35 1557.09 1583.59 1599.56 1602.06 1620.68 1643.46 1667.77 1686.10 1689.19 1728.61 1735.75 1750.52 1762.79 1766.26 1769.74 1791.77 1826.03 1837.78 1851.08 1858.87 1862.49 1870.48 1875.96 1890.42 1902.71 1924.69 1932.18 1941.78 1950.55 1971.00 1997.11 2022.34 2030.37 2038.79 2041.56 2069.12 2105.16 2148.66 2169.86 2185.07 2208.22 2230.00 2264.37 2278.35 2297.97 2312.83 2324.49 2333.36 2353.13 2353.57 2367.43 2373.15 2375.59 2381.51 2382.79 2388.86 2408.84 2411.28 2442.93 2471.80 2509.58 2567.56 2576.40 2577.53 2600.89 2604.81 2623.26 2672.60 2787.98 2814.58 4565.75 4585.46 4617.94 4617.96 4647.18 4649.76 4709.10 4741.48 4758.97 4765.17 4777.49 4789.58 4810.64 4829.68 4833.28 4843.87 4860.29 4870.97 4890.65 4894.12 4899.51 5508.40 5529.85 5585.94 5692.58 5722.13 5923.03 0.539540 0.572984 0.573928 0.468793 -2042.949408 -2042.915964 -2042.915020 -2043.020155 3.526245D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2020 DUDE COCCNC(=O)[C@@H](c1ccc(cc1)O)N(Cc2ccccc2OC)C(=O)c3c(c(ns3)C(=O)N)N C06904977 RHF 6-31G(d) (6D,10F) C1 513.168206 |X|Y|Z| 88.564781 105.769233 37.941196 70.834333 21 6 7 16 18 2 1 |36.858105| |13.669389|73.516695| |8.116193|24.227476|36.858105| |5.220312|14.352330|12.580486|36.858105| |4.681909|12.175703|7.849678|13.169901|53.358707| |3.525835|8.206339|5.206800|7.789398|19.271060|36.858105| 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|17.620752|16.887891|5.854107|4.365829|5.656425|3.230862|4.981659|2.959733|0.090366|2.801098|2.594758|2.384184|2.341247|2.492028|2.735870|3.749776|3.363504|2.138179|1.930776|1.933968|1.736889|1.587197|1.582363|1.726557|3.015279|1.528477|2.464851|4.994282|2.097747|2.019842|1.753197|2.259649|12.776811|1.618167|2.956793|1.984559|2.947834|0.299850|0.299640|0.500000| |7.306982|16.544858|17.503060|8.871025|9.624578|5.025406|7.888947|3.953947|0.108594|3.859793|3.916078|3.442294|3.075482|3.051501|3.372339|4.764537|4.220187|2.759551|2.386801|2.269374|1.990888|1.851323|1.910154|2.149813|3.875324|1.946513|2.893742|5.612187|2.382838|2.214928|1.902576|2.484030|14.464212|1.714550|3.075590|2.104845|3.156807|0.176628|0.217493|0.147759|0.500000| |7.218344|16.523219|17.492004|8.887881|7.699460|4.217726|7.022844|3.295978|0.091567|3.043896|3.034730|2.679116|2.425675|2.430950|2.690765|3.837734|3.745097|2.458872|2.115790|2.006850|1.770485|1.655507|1.712240|1.921431|3.498687|1.775098|2.696098|5.336105|2.279764|2.189544|1.881552|2.414766|13.701956|1.725539|3.145534|2.107946|3.213833|0.214380|0.173851|0.146851|0.300069|0.500000| |4.263574|10.268547|8.895273|17.641721|12.590534|7.397367|13.722744|4.677735|0.118841|4.065198|4.160561|3.370459|2.866844|2.833667|3.263719|4.367140|5.209469|3.429929|2.760512|2.504054|2.137543|2.000724|2.120895|2.473602|4.617321|2.278345|3.630159|6.997950|2.949394|2.745539|2.298777|2.957473|17.245034|2.045113|3.670236|2.472822|3.963162|0.111924|0.112587|0.100016|0.214581|0.213238|0.500000| |4.821997|12.869434|8.911677|17.544600|12.387535|6.463208|10.567762|4.463278|0.123721|3.622785|3.411700|2.817412|2.522671|2.602415|3.053244|3.869428|5.106669|3.174772|2.580039|2.410418|2.057272|1.894600|1.969815|2.270533|4.139174|2.039257|3.868754|8.144640|3.131187|3.023083|2.468625|3.087127|17.609158|2.216720|4.067919|2.630325|4.603017|0.125740|0.116231|0.116901|0.174011|0.215825|0.301981|0.500000| |5.198705|13.794101|7.252965|9.143124|26.058805|9.427740|10.897109|7.480512|0.240472|5.760412|4.724531|3.724523|3.428266|3.767965|4.820267|4.987297|6.848234|3.850462|3.169662|3.076701|2.557941|2.270114|2.301038|2.654692|4.614925|2.210582|4.790666|10.273108|3.514452|3.151725|2.552885|3.288142|19.775688|2.214769|3.954939|2.643795|4.505990|0.117714|0.135503|0.133006|0.180812|0.145143|0.180597|0.208703|0.500000| |2.780759|5.778231|3.728965|4.412567|7.433293|7.161551|13.127951|6.844832|0.141839|8.897014|17.737517|8.992101|5.666906|4.966136|5.671326|7.594337|7.432669|5.819745|4.766983|3.982663|3.278625|3.107045|3.435608|4.259649|7.912653|3.632153|4.072823|6.647416|3.273416|2.745288|2.381328|3.290497|20.972809|2.028439|3.457629|2.522684|3.550855|0.070251|0.080475|0.070590|0.113485|0.089578|0.133743|0.102551|0.129104|0.500000| |2.392870|4.635644|2.876049|3.038605|4.738067|3.862479|6.747078|4.047540|0.097181|5.611178|8.893127|17.738191|8.956305|5.661518|4.972172|13.288465|4.758760|3.759633|3.717239|3.378538|3.074379|3.039238|3.279574|3.648211|6.495407|3.285186|2.815580|4.682393|2.422144|2.092802|1.893074|2.659072|16.521629|1.654253|2.817600|2.107178|2.704429|0.061006|0.071762|0.061549|0.090408|0.071421|0.089036|0.072980|0.090188|0.215806|0.500000| |2.410673|4.552993|2.522511|2.588287|4.271961|3.292007|5.137135|4.099113|0.115015|5.618506|4.962094|5.642164|8.898678|17.688616|8.911134|12.712350|4.817422|3.343338|3.633933|4.106623|3.933722|3.402680|3.114013|3.198426|4.964281|2.443998|2.955926|5.029044|2.529557|2.170097|1.965742|2.778349|17.417927|1.710297|2.908345|2.174510|2.778750|0.059308|0.071806|0.066041|0.075594|0.061505|0.069062|0.064961|0.091782|0.107710|0.124322|0.500000| |2.805219|5.611429|3.036091|3.285700|5.926338|4.717923|6.774333|7.083851|0.225940|8.921659|5.668013|4.969422|5.667139|8.975596|17.702510|7.498525|7.649064|4.550493|4.597144|5.371511|4.398551|3.503475|3.249981|3.589210|5.519447|2.578253|4.527688|7.752433|3.549745|2.923486|2.528788|3.522733|22.890541|2.132750|3.626233|2.639009|3.719065|0.067615|0.080451|0.077513|0.087502|0.071906|0.084575|0.083108|0.133563|0.124271|0.107834|0.216827|0.500000| |2.130415|3.941196|2.259845|2.280075|3.571644|2.745090|4.515601|3.128420|0.083489|4.148403|4.434075|6.055525|10.004500|7.780616|4.986445|35.763706|3.789557|2.810521|3.047843|3.191048|3.188423|3.046760|2.920950|2.922198|4.727952|2.440411|2.355987|3.991508|2.079640|1.819532|1.678267|2.377982|14.591856|1.483801|2.526542|1.910830|2.343878|0.053707|0.064420|0.057246|0.069185|0.056432|0.062847|0.056934|0.073717|0.101203|0.152130|0.229677|0.117027|0.500000| |2.314779|4.819371|2.952481|3.627312|6.075577|6.455149|12.963765|7.429017|0.147517|6.983629|7.116373|5.053338|4.090987|4.055838|4.930361|5.811880|12.543913|17.702377|8.920354|5.800467|4.269924|4.002095|4.695384|6.977049|13.290303|4.969304|5.953733|8.297641|4.873630|3.731761|3.208831|4.580276|31.906146|2.588503|4.270911|3.195529|4.491624|0.059153|0.064608|0.060701|0.083414|0.072984|0.106209|0.092489|0.110094|0.223548|0.124199|0.093542|0.119931|0.082192|0.500000| |2.086406|4.322720|2.580279|3.163161|5.099253|5.057501|10.010120|5.743501|0.129040|4.780627|4.437433|3.529256|3.109207|3.211606|3.856830|4.633099|12.458319|17.642898|8.896133|5.884709|4.303918|3.999776|4.644469|6.816559|12.678272|4.807743|7.401792|9.178757|7.242979|5.064827|4.358734|6.431451|49.427234|3.296549|5.250524|4.018275|5.580094|0.053832|0.057165|0.055608|0.070681|0.065039|0.090608|0.085203|0.095499|0.131374|0.089138|0.078158|0.102113|0.067637|0.310502|0.500000| |2.116349|4.252659|2.379965|2.704142|4.582794|4.034401|6.488459|5.843314|0.157312|5.729283|4.403195|3.802525|3.898889|4.719943|6.039924|5.655089|10.159303|6.885052|8.992514|17.748948|8.921572|5.670902|4.966525|5.668287|7.626920|3.337075|5.916187|8.348770|5.230191|3.860671|3.449265|5.198510|39.256770|2.729116|4.411064|3.404660|4.416296|0.053162|0.058971|0.058236|0.066479|0.058727|0.072565|0.071648|0.095431|0.108088|0.089218|0.119955|0.184358|0.086895|0.148380|0.151826|0.500000| |1.719690|3.332832|1.864852|2.035977|3.260884|2.711934|4.543624|3.427802|0.093308|3.689384|3.244707|3.147310|3.425171|3.957809|4.148352|5.428956|5.259933|4.053106|5.626397|8.892085|17.722402|8.924927|5.637227|4.952359|6.518842|3.135119|3.394777|5.225587|3.330866|2.747945|2.666901|4.127427|27.681720|2.239486|3.611264|2.935849|3.230265|0.043815|0.048484|0.047577|0.052750|0.047042|0.055398|0.054097|0.067741|0.080519|0.077313|0.110552|0.120806|0.086739|0.098564|0.099579|0.215311|0.500000| |1.500877|2.886730|1.651909|1.797828|2.790317|2.325930|4.074272|2.751915|0.071955|3.006365|2.907196|2.935562|3.073559|3.189070|3.150801|5.145299|4.186934|3.540144|4.930545|5.652713|8.932191|17.712737|8.928984|5.657068|7.458286|3.916103|2.702432|4.176930|2.722603|2.315537|2.312790|3.612732|23.180195|1.990132|3.200020|2.677890|2.747773|0.038807|0.042514|0.041030|0.047078|0.042312|0.050131|0.047663|0.056453|0.074779|0.076023|0.086933|0.085204|0.080423|0.091048|0.091009|0.124360|0.214401|0.500000| |1.516335|2.945026|1.728125|1.911871|2.928594|2.502885|4.584687|2.846876|0.071251|3.084876|3.181468|3.163483|3.052027|2.962854|2.979129|5.058621|4.401907|4.103620|5.607471|4.967574|5.658524|8.928845|17.761439|8.897216|12.551327|7.494067|2.784425|4.235665|2.815161|2.388562|2.378569|3.704992|23.818920|2.039565|3.273647|2.741073|2.834073|0.039519|0.042895|0.040854|0.049349|0.044539|0.054633|0.050484|0.057572|0.085831|0.085088|0.076627|0.077240|0.075360|0.110676|0.109203|0.107814|0.124284|0.216636|0.500000| |1.490173|2.918731|1.742742|1.961208|2.930800|2.531908|4.873324|2.719988|0.066997|2.797661|2.955648|2.817432|2.571657|2.461587|2.554883|4.226169|4.274488|4.121581|4.750165|3.800896|3.744916|4.581168|6.737720|7.018757|16.448019|17.561893|2.781762|4.225346|2.887659|2.504110|2.519866|3.894651|24.114122|2.176088|3.482522|2.937274|2.978844|0.039260|0.041784|0.039817|0.049302|0.045461|0.057219|0.052276|0.056361|0.085049|0.077898|0.062689|0.066266|0.061927|0.115270|0.121012|0.088316|0.086741|0.113246|0.225390|0.500000| |1.577663|3.078516|1.855884|2.068880|3.105753|2.679796|5.138659|2.874688|0.069827|3.125719|3.494460|3.469201|3.087679|2.821544|2.838832|5.121906|4.301316|4.123399|4.755088|3.802401|3.744387|4.579448|6.736735|7.025381|16.448288|17.561945|2.691675|4.149886|2.648306|2.281808|2.222302|3.335442|20.850557|1.927128|3.144200|2.558418|2.775784|0.041436|0.044763|0.041858|0.053419|0.048176|0.060838|0.054070|0.059407|0.100412|0.098964|0.070720|0.071288|0.073365|0.123984|0.112113|0.088346|0.086710|0.113164|0.225157|0.298889|0.500000| |1.599208|3.153369|1.923201|2.186998|3.225953|2.817883|5.645485|2.897540|0.069773|2.979658|3.299329|3.096206|2.691617|2.505697|2.613781|4.385438|4.430984|4.313683|4.417875|3.420971|3.187081|3.619131|4.908873|5.873512|17.008197|17.646139|2.843479|4.366879|2.850417|2.487018|2.425362|3.606392|22.107943|2.104118|3.428900|2.784162|3.028649|0.042298|0.044904|0.042231|0.054658|0.050337|0.065335|0.057776|0.060695|0.099871|0.087965|0.062563|0.066460|0.062937|0.131772|0.127157|0.082297|0.075097|0.089082|0.146343|0.299931|0.299892|0.500000| |1.426940|2.813965|1.587574|1.798275|2.632800|2.141446|3.890402|2.266487|0.062117|2.007422|1.858655|1.677889|1.619672|1.711771|1.905329|2.618058|3.691372|2.734413|2.653424|2.600735|2.410941|2.292029|2.326065|2.494738|4.331244|2.222134|3.105693|5.038054|4.092509|4.768517|7.492193|11.075128|34.404573|9.335639|10.824550|26.096629|5.361234|0.037844|0.038252|0.039509|0.042311|0.041944|0.049471|0.051885|0.053018|0.052309|0.044012|0.045501|0.054833|0.040063|0.067267|0.085601|0.072994|0.064143|0.059157|0.060519|0.064806|0.055463|0.060131|0.500000| |1.385296|2.719682|1.526677|1.716740|2.467872|1.964595|3.560949|2.032239|0.056320|1.796846|1.670337|1.512974|1.461005|1.540496|1.707871|2.373877|3.203516|2.318447|2.209526|2.170072|2.015043|1.914800|1.939910|2.076796|3.648776|1.892441|2.712706|4.597197|3.392336|4.138916|5.747496|7.016960|25.440736|9.463813|13.642629|26.079511|5.174105|0.037002|0.036879|0.038493|0.040375|0.040708|0.047041|0.050167|0.049859|0.047174|0.039860|0.041087|0.049216|0.036367|0.058321|0.071373|0.061659|0.054177|0.049853|0.050884|0.054469|0.047828|0.051900|0.307125|0.500000| 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