Version2.4 2021-04-30T12:16:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(c1C)NC(=O)[C@H]2[NH2+]C(C)(C)C(=O)N C42076269 RHF 6-31G(d) (6D,7F) Cc1ccc2c(c1C)NC(=O)[C@H]2[NH2+]C(C)(C)C(=O)N C01[X(C14H20N3O2)] 111 C1 325 O=C1Nc2c([C@@H]1[NH2+]C(C(=O)N)(C)C)ccc(c2C)C O=C1Nc2c([C@@H]1[NH2+]C(C(=O)N)(C)C)ccc(c2C)C Cc1ccc2[C@H]([NH2+]C(C)(C)C(N)=O)C(=O)Nc2c1C InChIKey=NQPHIJBNIGCCCS-NSHDSACASA-O InChI=1S/C14H19N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11,17H,1-4H3,(H2,15,19)(H,16,18)/p+1/t11-/m0/s1 InChI=1/C14H19N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11,17H,1-4H3,(H2,15,19)(H,16,18)/p+1/t11-/m0/s1/fC14H20N3O2/h16-17H,15H2/q+1 Cc1ccc2c(c1C)NC(=O)[C@H]2[NH2+]C(C)(C)C(=O)N C01[X(C14H20N3O2)] 111 C01 325 O=C1Nc2c([C@@H]1[NH2+]C(C(=O)N)(C)C)ccc(c2C)C O=C1N[C]2[C]([CH][CH][C]([C]2C)C)[C@@H]1[NH2]C([C]([NH2])=O)(C)C C[C]1[CH][CH][C]2[C](NC(=O)[C@H]2[NH2]C(C)(C)C(N)=O)[C]1C InChIKey=HPMKUBMQUGOCCY-NSHDSACASA-N InChI=1S/C14H20N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11H,17H2,1-4H3,(H2,15,19)(H,16,18)/t11-/m0/s1 InChI=1/C14H20N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11H,17H2,1-4H3,(H2,15,19)(H,16,18)/t11-/m0/s1/f/h16H,15H2 1516.7785881105 -854.7131289 1-A 5555.9923 70 255 325 |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| -20.68589 -20.68047 -15.84496 -15.74375 -15.72868 -11.50743 -11.50676 -11.47057 -11.45945 -11.41894 -11.38155 -11.37890 -11.37850 -11.37429 -11.37076 -11.36703 -11.34828 -11.33858 -11.32582 -1.56055 -1.55378 -1.47348 -1.42682 -1.36738 -1.28592 -1.24892 -1.21121 -1.16008 -1.13872 -1.11396 -1.07383 -1.03961 -1.02921 -0.97491 -0.96174 -0.93823 -0.93637 -0.91150 -0.89828 -0.85155 -0.84416 -0.81232 -0.80365 -0.79318 -0.77915 -0.77266 -0.76264 -0.75705 -0.74411 -0.73262 -0.71680 -0.71097 -0.70657 -0.70139 -0.69632 -0.69183 -0.67533 -0.66716 -0.66363 -0.65549 -0.65085 -0.63664 -0.62570 -0.60713 -0.57425 -0.57089 -0.56897 -0.55637 -0.45446 -0.43471 |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|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|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|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| -0.01896 0.01714 0.04310 0.05298 0.06441 0.08632 0.10049 0.11316 0.12246 0.13759 0.14272 0.14405 0.15280 0.16714 0.17052 0.18077 0.18289 0.19279 0.20432 0.21004 0.21646 0.21931 0.22336 0.22444 0.23362 0.23877 0.24934 0.25838 0.28430 0.29269 0.29496 0.30593 0.32188 0.33077 0.33633 0.36216 0.38213 0.39814 0.42897 0.44672 0.46803 0.48523 0.51772 0.52776 0.54461 0.55430 0.56638 0.57624 0.59435 0.61042 0.61815 0.62179 0.63233 0.64406 0.65446 0.65759 0.66904 0.68400 0.68629 0.69508 0.71702 0.72991 0.73997 0.75562 0.76246 0.77768 0.78713 0.78970 0.81142 0.81280 0.81851 0.82699 0.84329 0.85393 0.86512 0.87403 0.87818 0.89447 0.89727 0.90453 0.90834 0.91032 0.91537 0.93744 0.94007 0.95059 0.95742 0.96612 0.97704 0.99829 1.00544 1.01507 1.02016 1.02769 1.03573 1.04614 1.04894 1.05797 1.06305 1.07528 1.08124 1.08576 1.09489 1.10425 1.10531 1.12042 1.13271 1.14086 1.14831 1.16764 1.17591 1.18473 1.19255 1.21600 1.22892 1.23476 1.25011 1.25262 1.27775 1.29622 1.30967 1.32227 1.35330 1.37238 1.38337 1.39444 1.40651 1.43386 1.45040 1.46701 1.47730 1.51666 1.52354 1.52787 1.54794 1.55918 1.58199 1.59455 1.60905 1.63327 1.65690 1.66683 1.68515 1.72710 1.73600 1.76335 1.78564 1.80566 1.82774 1.83765 1.85371 1.86086 1.91135 1.92774 1.93307 1.93962 1.94979 1.96941 1.97191 1.98751 1.99292 2.00827 2.01355 2.03501 2.04971 2.05315 2.06981 2.07863 2.10810 2.11148 2.13942 2.15739 2.16291 2.17722 2.18467 2.21219 2.22582 2.22786 2.23529 2.26824 2.28827 2.32407 2.33978 2.34187 2.35813 2.36824 2.38811 2.39736 2.40620 2.43065 2.44371 2.45538 2.46230 2.47067 2.49574 2.50005 2.51908 2.52388 2.52582 2.54270 2.55546 2.56378 2.59329 2.61506 2.64186 2.64495 2.66383 2.68726 2.70104 2.73890 2.75910 2.78081 2.78566 2.83958 2.84287 2.87441 2.88469 2.89170 2.91042 2.91687 2.96224 2.97425 2.99562 3.03228 3.08987 3.11663 3.14186 3.15730 3.21874 3.24478 3.25046 3.31876 3.36340 3.40784 3.51934 3.73051 4.11832 4.17498 4.36663 4.39639 4.41011 4.42880 4.45144 4.53682 4.57285 4.58350 4.62260 4.65103 4.70966 4.74000 4.79739 4.82674 4.99852 5.06905 5.14287 11.31304 1.0974 -3.9655 1.8831 4.5251 |XX|YY|ZZ|XY|XZ|YZ| -69.2966 -104.4834 -97.6212 -15.1425 8.6336 1.5852 |XX|YY|ZZ|XY|XZ|YZ| 21.1705 -14.0164 -7.1541 -15.1425 8.6336 1.5852 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 34.0588 -19.2153 1.1433 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-854.355002 -854.336775 -854.335831 -854.401778 2.211873D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccc2c(c1C)NC(=O)[C@H]2[NH2+]C(C)(C)C(=O)N C42076269 RHF 6-31G(d) (6D,10F) C1 262.155552 |X|Y|Z| 32.227700 21.862247 63.556135 35.510806 9 6 7 8 1 |36.858105| |12.612777|36.858105| |7.603980|13.704629|36.858105| |5.019308|7.859911|13.736309|36.858105| |4.450926|6.877126|8.026144|13.844015|36.858105| |5.057506|8.036075|6.976236|7.945805|13.657053|36.858105| |7.537870|13.537009|7.841176|6.726468|7.810163|13.801526|36.858105| |6.474680|7.494864|4.988383|4.385757|4.970207|7.513066|12.600968|36.858105| |3.790754|5.112962|4.617715|5.315017|8.325694|13.505851|7.605274|6.230752|53.358707| |3.144846|4.111419|4.078616|5.079831|7.984886|8.313032|5.258748|4.346530|19.251631|36.858105| |2.640816|3.279027|3.256512|3.910888|5.396860|5.520309|4.018943|3.574747|11.284669|15.995418|73.516695| |3.313336|4.491598|4.969522|7.238986|12.670298|8.150555|5.194829|3.929274|11.194821|12.408272|14.065864|36.858105| |3.070246|4.030425|4.505955|6.331038|8.872757|6.375832|4.497430|3.525826|8.815269|8.975441|12.195830|17.560298|0.500000| |2.784649|3.563240|4.014032|5.539507|7.222326|5.284172|3.891929|3.128384|7.412634|7.734609|12.016618|12.678146|0.258222|53.358707| |2.656263|3.345120|3.906043|5.439192|6.268329|4.509066|3.496901|2.821304|6.023855|5.768649|9.234692|9.238662|0.239804|25.725720|0.500000| |2.489129|3.097585|3.370791|4.373654|5.582187|4.553485|3.439221|2.885954|6.927932|7.664950|14.181655|9.405631|0.227839|25.510590|0.334171|0.500000| |2.697451|3.365109|3.737772|4.813722|5.726965|4.591695|3.609825|2.971152|6.285699|5.725242|9.364866|7.080730|0.151363|16.963846|0.257212|0.257760|36.858105| |2.802307|3.471628|3.602332|4.327028|5.393733|4.965267|3.923779|3.336261|7.222352|6.176477|10.222291|6.120360|0.128581|10.284012|0.157391|0.187337|12.453395|36.858105| |2.879954|3.570211|4.197927|5.389302|5.511598|4.267963|3.571649|2.880602|5.301529|4.363824|6.879927|5.629582|0.127950|10.375269|0.206483|0.159508|12.440089|7.494394|36.858105| |2.213712|2.647337|2.898192|3.549721|4.007166|3.405333|2.807982|2.419091|4.827823|4.375032|7.944382|4.965523|0.120192|10.849689|0.203805|0.225624|12.304156|7.499890|7.535363|36.858105| |2.067373|2.458495|2.690107|3.299310|3.726835|3.170799|2.611961|2.268346|4.577240|4.261581|8.059852|4.835320|0.125126|10.400960|0.213181|0.254312|8.005915|5.543391|5.594696|15.856744|73.516695| |2.042230|2.380674|2.572127|3.019060|3.292271|2.909749|2.495476|2.199464|4.081372|3.492938|6.351598|3.782267|0.093003|7.107044|0.137418|0.145095|7.740165|6.284618|6.291425|14.272955|15.143960|53.358707| |17.555006|8.837336|5.902879|4.291455|3.980236|4.613170|6.696448|6.531745|4.912598|2.985275|4.521769|3.060706|0.077627|3.587271|0.069142|0.065924|2.625599|2.802463|2.795386|2.164977|3.560379|2.757777|0.500000| |17.558738|8.840249|5.907330|4.297584|3.974953|4.618245|6.719379|6.601833|4.931456|2.991747|4.518093|3.078729|0.081102|3.495106|0.068170|0.064841|2.444033|2.538228|2.548553|2.041692|3.435459|2.559716|0.302538|0.500000| |17.612187|8.862352|7.360331|4.793314|4.003408|4.214567|5.561570|4.746633|4.423539|2.811512|4.256894|3.045068|0.079508|3.576347|0.071006|0.065091|2.559980|2.594970|2.804683|2.126148|3.536960|2.686147|0.301998|0.302074|0.500000| |7.100000|8.937819|17.739055|8.950674|5.693602|5.007199|5.609222|4.077954|4.988333|3.344362|4.933436|4.020057|0.104771|4.699256|0.096127|0.081850|3.284954|3.116172|3.804529|2.638316|4.375174|3.244928|0.153747|0.154050|0.229070|0.500000| |4.103384|5.615446|8.911908|17.708561|8.878154|5.628696|4.875404|3.515686|5.851241|4.399104|6.334057|6.441647|0.168009|7.612351|0.167255|0.121607|4.837429|4.033334|5.774063|3.679159|6.150128|4.237293|0.099523|0.099823|0.114364|0.216202|0.500000| |6.498568|6.647748|4.571519|3.946309|4.279175|5.888966|8.843764|17.566987|6.875771|3.756911|5.632990|3.473667|0.090122|3.795511|0.071297|0.072175|2.609583|2.842984|2.550290|2.174037|3.676946|2.696883|0.172127|0.213732|0.133309|0.107840|0.090078|0.500000| |6.615069|6.690506|4.567845|3.925582|4.259125|5.843146|8.839699|17.570671|6.774195|3.716121|5.601091|3.424019|0.084896|3.888944|0.071985|0.073206|2.816651|3.209244|2.782984|2.311724|3.810226|2.916828|0.215512|0.178148|0.134688|0.107812|0.089497|0.302481|0.500000| |4.743904|5.523962|4.142783|3.917410|4.686660|7.131804|8.780481|17.603391|9.794579|4.780057|7.115761|3.985609|0.099029|4.326147|0.078316|0.083289|3.004250|3.463299|2.808038|2.470488|4.139129|3.049422|0.133922|0.134422|0.104164|0.095521|0.089347|0.303485|0.303529|0.500000| |3.567387|4.514188|3.921556|4.245195|5.869540|8.853289|6.674915|6.600502|26.039345|9.286601|12.883368|5.819830|0.137838|5.934471|0.101283|0.117804|3.895428|4.621038|3.325899|3.141386|5.318925|3.720291|0.096731|0.096967|0.084291|0.089277|0.098269|0.147904|0.146155|0.245579|0.500000| |3.298806|4.226935|4.266732|5.060332|6.600184|6.430433|4.951521|4.070267|8.915715|6.814739|10.125153|6.605220|0.133475|9.219239|0.144229|0.159994|8.795062|17.611870|6.843612|5.465160|7.831813|6.424242|0.092146|0.081738|0.083085|0.099135|0.123379|0.093048|0.108624|0.116396|0.153910|0.500000| |2.615874|3.129799|3.230390|3.713667|4.306651|4.060868|3.433775|3.010750|5.724682|4.600640|7.849527|4.586243|0.102580|7.511792|0.126767|0.141094|8.887315|17.605620|6.886408|6.800380|8.724114|9.307711|0.073960|0.065592|0.068015|0.079757|0.097924|0.071853|0.082845|0.086038|0.106450|0.304417|0.500000| |2.573019|3.136849|3.175714|3.750272|4.758225|4.618773|3.640138|3.219139|7.421329|6.721518|12.587579|5.780350|0.125966|9.347639|0.142731|0.196259|8.739238|17.609022|5.457175|6.886456|9.927038|7.825904|0.071443|0.066100|0.065788|0.076668|0.097039|0.076834|0.085043|0.095959|0.136983|0.299345|0.302059|0.500000| |2.687144|3.278730|3.961736|5.127621|4.939110|3.765657|3.202897|2.601316|4.677311|3.883649|6.223012|5.158677|0.125982|9.545625|0.224816|0.150850|8.745097|5.458167|17.550326|6.906713|10.079093|7.780019|0.071390|0.066741|0.074018|0.103042|0.167101|0.065353|0.069359|0.070131|0.082063|0.140022|0.140449|0.122172|0.500000| |2.663888|3.181439|3.620855|4.304027|4.340307|3.625728|3.167694|2.645291|4.585526|3.667766|5.973835|4.352382|0.102110|7.542565|0.149129|0.127989|8.854399|6.805122|17.611596|6.871401|8.840888|9.392389|0.073329|0.065501|0.072503|0.093617|0.125385|0.065196|0.072561|0.071797|0.082579|0.168218|0.204576|0.139821|0.303116|0.500000| |3.427007|4.403780|5.382619|7.063506|6.779833|5.064217|4.278172|3.302625|5.832591|4.537626|6.804151|5.954912|0.131995|9.232868|0.178751|0.140817|8.784848|6.866928|17.650730|5.478827|7.865893|6.441455|0.091823|0.082104|0.092494|0.131980|0.201432|0.080220|0.088761|0.087290|0.100047|0.205193|0.171597|0.139958|0.299745|0.303222|0.500000| |2.104136|2.437348|2.615198|3.013009|3.249148|2.917203|2.542627|2.249864|4.033154|3.339308|5.946968|3.571184|0.086534|6.357778|0.121056|0.124898|7.163402|6.577123|6.466469|9.225591|10.781091|26.111401|0.058617|0.053408|0.056486|0.067508|0.085280|0.055925|0.061698|0.063360|0.075552|0.138809|0.227666|0.157816|0.153180|0.222816|0.137956|0.500000| |1.846927|2.122608|2.280415|2.638795|2.848509|2.552058|2.218060|1.983598|3.604492|3.065999|5.685728|3.267016|0.082814|5.903122|0.117502|0.124960|5.647526|4.827664|4.828244|9.509621|13.733038|25.987334|0.050887|0.047643|0.049771|0.059303|0.075916|0.050150|0.053721|0.056270|0.067974|0.106194|0.143662|0.130000|0.129202|0.144763|0.106354|0.310322|0.500000| 853.635393 -5010.952101 1901.977754 -116.152883 -2371.491838 1516.778697 -854.713141 2.001263 403800000000001D 42A6F68C0C9B87F7 4234D88DA967104F 40BAA4FFFFFFFFFF BFF0000000000000 4160E2163FFFFFFF