Version2.4 2021-04-30T12:51:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)SCC(=O)N[C@H]2CCCNC2=O C49497829 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)SCC(=O)N[C@H]2CCCNC2=O C01[X(C14H18N2O2S1)] 105 C1 325 O=C(N[C@H]1CCCNC1=O)CSc1ccc(cc1)C O=C(N[C@H]1CCCNC1=O)CSc1ccc(cc1)C Cc1ccc(SCC(=O)N[C@H]2CCCNC2=O)cc1 InChIKey=GOVOYPRPUNVUKA-LBPRGKRZSA-N InChI=1S/C14H18N2O2S/c1-10-4-6-11(7-5-10)19-9-13(17)16-12-3-2-8-15-14(12)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1 InChI=1/C14H18N2O2S/c1-10-4-6-11(7-5-10)19-9-13(17)16-12-3-2-8-15-14(12)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1/f/h15-16H Cc1ccc(cc1)SCC(=O)N[C@H]2CCCNC2=O C01[X(C14H18N2O2S1)] 105 C01 325 O=C(N[C@H]1CCCNC1=O)CSc1ccc(cc1)C O=C(N[C@H]1CCCNC1=O)CS[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)SCC(=O)N[C@H]2CCCNC2=O InChIKey=GOVOYPRPUNVUKA-LBPRGKRZSA-N InChI=1S/C14H18N2O2S/c1-10-4-6-11(7-5-10)19-9-13(17)16-12-3-2-8-15-14(12)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1 InChI=1/C14H18N2O2S/c1-10-4-6-11(7-5-10)19-9-13(17)16-12-3-2-8-15-14(12)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1/f/h15-16H 1464.8325369576 -1196.8195973 1-A 10201.1829 74 251 325 |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| -91.93530 -20.53696 -20.53104 -15.59358 -15.58250 -11.35885 -11.35376 -11.28158 -11.28134 -11.26352 -11.25507 -11.24551 -11.24080 -11.23683 -11.23658 -11.23218 -11.23003 -11.22993 -11.22553 -8.94407 -6.62684 -6.62559 -6.62340 -1.40788 -1.39743 -1.25144 -1.24016 -1.16428 -1.09142 -1.07687 -1.03946 -1.01813 -1.01229 -0.95094 -0.91077 -0.86926 -0.85312 -0.83323 -0.79379 -0.77973 -0.77085 -0.71084 -0.69732 -0.67435 -0.66324 -0.65330 -0.64864 -0.64564 -0.63244 -0.62826 -0.61145 -0.60495 -0.59405 -0.58872 -0.58757 -0.58099 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1376.30 1404.57 1454.44 1465.79 1522.49 1565.33 1570.32 1572.62 1587.96 1603.97 1682.83 1687.36 1719.49 1732.75 1743.87 1765.42 1806.99 1854.22 1869.91 1879.81 1882.18 1907.08 1926.45 1928.37 2018.59 2053.39 2088.93 2107.94 2128.05 2172.64 2194.58 2225.86 2236.61 2248.49 2254.35 2320.65 2351.37 2353.83 2354.77 2368.11 2388.45 2409.67 2419.96 2446.09 2529.20 2602.02 2802.61 2821.52 4595.29 4607.01 4609.33 4618.83 4632.32 4655.80 4690.16 4691.13 4699.99 4722.45 4728.37 4760.47 4825.42 4829.49 4867.78 4871.06 5521.24 5534.26 0.328963 0.346895 0.347839 0.277287 -1196.490635 -1196.472703 -1196.471759 -1196.542310 2.366292D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccc(cc1)SCC(=O)N[C@H]2CCCNC2=O C49497829 RHF 6-31G(d) (6D,10F) C1 278.108900 |X|Y|Z| 94.929900 28.555321 19.340990 37.427394 16 6 7 16 13 2 1 |36.858105| |12.609578|36.858105| |7.550525|13.697234|36.858105| |5.012430|7.887325|13.768960|36.858105| |4.412239|6.786736|7.909834|13.703453|36.858105| |5.008398|7.887476|6.902565|7.969061|13.720245|36.858105| |7.542758|13.714858|7.988838|6.902349|7.909502|13.751327|36.858105| |3.120696|4.146674|4.693529|6.882612|10.658391|6.887664|4.693481|388.023441| |2.857766|3.651682|4.051227|5.403546|6.950806|5.397282|4.047463|74.504743|36.858105| |2.328628|2.834083|3.097453|3.887217|4.606250|3.865542|3.085768|49.178399|12.536549|36.858105| |2.156871|2.597328|2.823477|3.513205|4.153143|3.530533|2.831779|46.509130|7.955615|15.888007|73.516695| |2.143471|2.539868|2.749695|3.298358|3.702528|3.239989|2.715178|33.902723|7.899667|14.058114|15.077701|53.358707| |1.846012|2.134667|2.280168|2.656775|2.930876|2.643968|2.271703|26.104076|5.053363|7.821645|12.234874|17.951000|36.858105| |1.795870|2.073974|2.184457|2.535249|2.854729|2.625117|2.240630|25.773979|4.735581|7.231277|12.800507|12.492605|17.514278|0.500000| |1.711870|1.962134|2.125765|2.471900|2.647996|2.353447|2.048879|23.524559|4.148683|5.974680|10.678310|10.403911|12.459058|0.248190|36.858105| |1.512066|1.704142|1.819567|2.067510|2.203533|2.009254|1.779332|18.917818|3.170256|4.181086|7.695812|6.822657|7.661606|0.195851|12.480123|36.858105| |1.457493|1.625704|1.722524|1.925272|2.034300|1.881470|1.690814|16.838404|2.865639|3.580450|6.217648|6.090177|6.463452|0.159118|7.605015|12.505854|36.858105| |1.555334|1.740549|1.829495|2.041505|2.180199|2.035909|1.825252|17.889515|3.171959|3.944441|6.516031|7.166981|7.785484|0.185761|6.777618|7.740649|13.068358|53.358707| |1.744788|1.981249|2.087661|2.361784|2.559522|2.373351|2.095330|21.312123|4.030819|5.203558|8.038367|10.808336|12.489998|0.251380|7.542648|6.569272|7.593338|19.188738|36.858105| |1.837538|2.082304|2.171731|2.429194|2.635980|2.483344|2.209784|21.199948|4.106721|4.870664|7.202849|9.770350|7.990425|0.183126|5.301218|4.644187|5.319061|11.588780|15.828424|73.516695| |17.531547|8.852176|6.368955|4.485841|3.967469|4.412250|6.167536|20.678091|2.593388|2.155468|3.608157|2.688756|1.721146|0.046735|1.612756|1.432928|1.375270|1.981209|1.619941|3.005152|0.500000| |17.575649|8.835435|5.611193|4.183886|3.948551|4.716059|7.144034|20.570124|2.709506|2.229612|3.668985|2.817971|1.795077|0.048783|1.650865|1.468694|1.424105|2.080590|1.712922|3.229706|0.302030|0.500000| |17.565806|8.836411|7.019572|4.681870|3.949641|4.210350|5.677227|20.570763|2.730936|2.246199|3.675875|2.857081|1.811118|0.048511|1.689039|1.492789|1.447487|2.100184|1.725399|3.237408|0.302163|0.301580|0.500000| |7.003515|8.907545|17.697526|8.949560|5.639847|4.965841|5.663287|27.666898|3.481514|2.774675|4.528421|3.426413|2.119508|0.056035|2.007546|1.730046|1.645741|2.361474|1.958253|3.609074|0.172978|0.142067|0.208382|0.500000| |4.091618|5.626996|8.927710|17.724335|8.919488|5.660162|4.967815|46.792168|5.318236|3.995205|6.466304|4.626346|2.740843|0.071642|2.614031|2.162525|1.998020|2.848296|2.409813|4.343494|0.104974|0.096394|0.111035|0.216278|0.500000| |4.088383|5.627968|4.967986|5.659437|8.924720|17.725088|8.922646|46.827613|5.306240|3.952764|6.526053|4.474461|2.715622|0.076533|2.380583|2.048145|1.913320|2.833518|2.431604|4.522378|0.102826|0.112138|0.097139|0.107753|0.124336|0.500000| |6.988745|8.913162|5.662715|4.966066|5.641041|8.945597|17.701700|27.673065|3.478038|2.760243|4.548659|3.363184|2.107721|0.058285|1.895677|1.669697|1.597362|2.352985|1.969869|3.709792|0.163858|0.216122|0.144480|0.124225|0.107756|0.216242|0.500000| |2.974648|3.791781|4.393356|5.889729|6.626699|4.992161|3.980673|56.107974|17.594143|8.899732|10.818245|9.909951|4.707880|0.116323|4.020894|3.064718|2.828574|4.247643|3.933235|7.235647|0.074168|0.077318|0.080778|0.106860|0.168998|0.127932|0.093787|0.500000| |2.941413|3.741025|3.925288|4.916256|6.522278|5.807384|4.334031|56.135238|17.567799|8.937574|11.155923|9.486343|4.721117|0.126900|3.712639|2.957337|2.750360|4.261012|4.009766|7.630131|0.073171|0.079240|0.077384|0.092638|0.126364|0.167612|0.105718|0.302543|0.500000| |2.230632|2.634272|2.826410|3.329020|3.702459|3.306164|2.811933|31.462833|7.540674|9.370166|10.899592|25.997844|9.195289|0.194087|5.863833|4.281273|4.135351|6.980935|7.956287|15.528529|0.056454|0.060220|0.061027|0.071844|0.093741|0.092563|0.071308|0.209727|0.206717|0.500000| |1.745778|2.015220|2.198267|2.592545|2.793958|2.448170|2.108034|25.793421|4.334743|6.420336|13.014887|9.416581|8.898218|0.216570|17.624656|8.791931|5.515184|6.755904|5.519543|7.613510|0.045953|0.046511|0.047592|0.057487|0.076819|0.068811|0.053886|0.113923|0.104294|0.143903|0.500000| |1.732549|1.979352|2.169467|2.514551|2.627330|2.311470|2.034995|22.714783|4.026286|5.397125|9.068943|9.526807|8.856235|0.174479|17.515507|8.810892|6.950006|8.431427|6.777527|9.070555|0.045240|0.046184|0.047915|0.057512|0.074933|0.063877|0.052031|0.114374|0.098993|0.160265|0.302232|0.500000| |1.484127|1.672488|1.768849|2.006799|2.168795|2.000388|1.764217|18.757460|3.085265|4.076688|7.797577|6.355937|7.033341|0.214373|8.859999|17.534436|8.862061|9.166122|5.922925|7.723507|0.039168|0.040209|0.040444|0.046447|0.057709|0.057353|0.046259|0.080704|0.081121|0.110746|0.211437|0.173236|0.500000| |1.437269|1.610817|1.727364|1.954426|2.056763|1.869683|1.667948|17.509932|2.834318|3.609976|6.766948|5.593824|5.533264|0.143589|8.797777|17.564397|8.911622|7.676200|4.865223|6.633365|0.038044|0.038652|0.039511|0.045973|0.057234|0.052606|0.043466|0.076979|0.072830|0.099254|0.211559|0.209742|0.303052|0.500000| |1.355276|1.500124|1.577179|1.746586|1.845855|1.726846|1.562457|15.116774|2.508690|3.056445|5.400576|4.976717|4.968357|0.132534|5.534899|8.823858|17.586141|12.528300|5.758929|7.871425|0.035656|0.036926|0.037342|0.041930|0.050063|0.049002|0.041299|0.068321|0.067695|0.095324|0.123447|0.140050|0.219713|0.207452|0.500000| |1.439945|1.598983|1.705432|1.897610|1.973699|1.815039|1.644700|16.104474|2.725789|3.312574|5.675198|5.589206|5.410885|0.128183|6.656090|8.868096|17.515631|12.403830|6.271294|8.500086|0.037746|0.038953|0.039982|0.045641|0.055142|0.050731|0.043040|0.076546|0.072064|0.107655|0.138648|0.197858|0.174471|0.221780|0.302411|0.500000| |1.503490|1.667076|1.740772|1.917389|2.033757|1.920269|1.742731|16.286492|2.856390|3.393551|5.566609|5.972358|5.729405|0.142310|5.050741|5.645791|9.046987|25.982435|9.699944|14.242610|0.039036|0.041234|0.041579|0.046042|0.054306|0.054454|0.046132|0.078932|0.079616|0.124694|0.109853|0.135549|0.142032|0.125927|0.219323|0.213018|0.500000| 1195.670536 -5745.220378 2022.026507 -134.128918 -2661.652252 1464.832642 -1196.819610 2.000961 BD11FFFFFFFFFFF1 42C81917C178F7FD 4254D76E7DD067C6 416AF7A7FFFFFFFE 37B16C2614EA0800 4297F8BE893DFFFF