Version2.1 2020-08-16T11:38:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](CCc1ccccc1)NC(=O)[C@@H]2N[C@@H](NO2)CC3=c4ccccc4=[NH+]C3 C63295356 RHF 6-31G(d) (6D,7F) C[C@H](CCc1ccccc1)NC(=O)[C@@H]2N[C@@H](NO2)CC3=c4ccccc4=[NH+]C3 C01[X(C22H27N4O2)] 159 C1 474 C[C@@H](NC(=O)[C@H]1ON[C@H](N1)CC1=c2ccccc2=[NH+]C1)CCc1ccccc1 C[C@@H](NC(=O)[C@H]1ON[C@H](N1)CC1=c2ccccc2=[NH+]C1)CCc1ccccc1 C[C@H](CCc1ccccc1)NC(=O)[C@@H]2N[C@H](CC3=C4C=CC=CC4=[NH+]C3)NO2 InChIKey=YIEVWROOXYJMHJ-UPKQVVFYSA-O InChI=1S/C22H26N4O2/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)22-25-20(26-28-22)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,15,20,22,25-26H,11-14H2,1H3,(H,24,27)/p+1/t15-,20+,22-/m1/s1 InChI=1/C22H26N4O2/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)22-25-20(26-28-22)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,15,20,22,25-26H,11-14H2,1H3,(H,24,27)/p+1/t15-,20+,22-/m1/s1/fC22H27N4O2/h23-24H/q+1 C[C@H](CCc1ccccc1)NC(=O)[C@@H]2N[C@@H](NO2)CC3=c4ccccc4=[NH+]C3 C01[X(C22H27N4O2)] 159 C01 474 C[C@@H](NC(=O)[C@H]1ON[C@H](N1)CC1=c2ccccc2=[NH+]C1)CCc1ccccc1 C[C@@H]([NH][C](=O)[C@H]1ON[C@H](N1)CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)CC[C]1[CH][CH][CH][CH][CH]1 C[C@H](CC[C]1[CH][CH][CH][CH][CH]1)NC(=O)[C@@H]2N[C@H](CC3=C4C=CC=C[C]4NC3)NO2 InChIKey=HJEYRGIUZIGGPU-UPKQVVFYSA-N InChI=1S/C22H27N4O2/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)22-25-20(26-28-22)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,15,20,22-23,25-26H,11-14H2,1H3,(H,24,27)/t15-,20+,22-/m1/s1 InChI=1/C22H27N4O2/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)22-25-20(26-28-22)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,15,20,22-23,25-26H,11-14H2,1H3,(H,24,27)/t15-,20+,22-/m1/s1/f/h24H 2479.7155564578 -1216.0943771 1-A 16669.8404 101 373 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.70640 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2332.63 2341.58 2357.17 2360.19 2370.00 2372.76 2380.69 2405.07 2429.29 2506.89 2514.09 2546.52 2568.68 2607.05 2659.60 2751.46 4598.40 4613.53 4621.86 4626.35 4655.34 4656.17 4682.58 4688.87 4701.25 4714.15 4731.19 4735.46 4751.68 4758.07 4812.41 4815.06 4840.70 4855.68 4876.39 4879.13 4895.75 4907.26 4920.65 5309.60 5418.08 5545.15 5569.49 0.503814 0.527686 0.528630 0.443819 -1215.590563 -1215.566691 -1215.565747 -1215.650558 2.844575D-04 MUNgauss RevisionA2.0 retrievium 16-Aug-2020 DUDE C[C@H](CCc1ccccc1)NC(=O)[C@@H]2N[C@@H](NO2)CC3=c4ccccc4=[NH+]C3 C63295356 RHF 6-31G(d) (6D,10F) C1 379.213401 |X|Y|Z| 34.281312 58.423853 109.913757 60.380943 26 6 7 8 21 4 1 |36.858105| |12.474025|36.858105| |8.894277|17.636231|0.500000| |7.511498|12.429227|0.246397|36.858105| |4.854932|7.393158|0.190758|12.407988|36.858105| |3.759923|4.864108|0.126757|7.518107|12.578832|36.858105| |3.325607|4.049089|0.110998|5.693145|7.540295|13.699833|36.858105| |2.749166|3.175445|0.086343|4.175338|5.007078|7.888706|13.753050|36.858105| |2.538606|2.896524|0.076922|3.751328|4.420135|6.814217|7.933013|13.749111|36.858105| |2.714363|3.152225|0.081556|4.154027|5.006335|7.888293|6.894409|7.960168|13.754090|36.858105| |3.264771|4.001696|0.101367|5.640128|7.539833|13.704831|7.977452|6.894951|7.933410|13.748015|36.858105| |7.801107|12.997516|0.259308|7.700928|6.259411|4.283292|3.461622|2.813364|2.664042|2.985999|3.799150|53.358707| |5.343908|7.697118|0.210054|5.541151|5.432522|3.838073|3.172481|2.607814|2.469661|2.744997|3.429186|19.494196|36.858105| |4.708675|6.633444|0.217998|4.993167|5.217576|3.720276|3.192292|2.605458|2.415688|2.619502|3.218552|11.479369|15.742465|73.516695| |3.994672|4.969329|0.131027|4.112192|4.174455|3.245461|2.699832|2.304846|2.248704|2.533891|3.089813|10.663932|12.415899|14.327156|36.858105| 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|17.573088|8.799196|0.214169|5.474608|4.027046|3.178163|2.857367|2.406833|2.235529|2.377289|2.808505|9.666688|5.352071|8.514279|4.063155|0.114598|4.734521|2.833425|0.071644|3.924219|5.907817|2.516538|2.148633|1.970011|1.961817|1.752812|1.595262|1.589766|1.750600|2.379810|0.045234|1.963929|0.301096|0.300763|0.500000| |6.849660|8.840922|0.173939|17.505171|8.826810|6.873359|5.087008|4.001667|3.805341|4.402143|5.995603|9.494802|4.938027|7.533106|3.970651|0.110186|4.221777|2.803180|0.071975|4.371700|6.923132|2.410188|2.177648|2.009203|1.954573|1.771426|1.654655|1.675999|1.839370|2.534482|0.048819|2.063940|0.169406|0.202907|0.140140|0.500000| |7.047611|8.923412|0.211767|17.541841|8.853735|6.950854|6.136411|4.472958|3.838461|4.014485|5.090164|7.645591|4.379411|7.417221|3.376137|0.090090|3.815633|2.548057|0.064425|3.905723|5.785532|2.285343|2.071603|1.954912|1.953096|1.785778|1.649240|1.641474|1.776873|2.400041|0.046054|1.924558|0.212243|0.173188|0.142986|0.304384|0.500000| |4.558629|6.849997|0.208441|8.854127|17.536805|8.899715|7.116361|4.718153|3.974147|4.217861|5.679835|7.728415|5.380171|10.214144|4.014389|0.098312|4.572004|3.198450|0.077790|5.254046|7.366927|2.898197|2.648746|2.522844|2.538280|2.289620|2.083220|2.061629|2.250095|2.989299|0.056476|2.396435|0.121694|0.111387|0.109042|0.173582|0.211130|0.500000| |4.475515|6.733433|0.169981|8.832997|17.554947|8.925195|5.670333|4.216821|3.980424|4.737115|7.172342|9.492736|6.412276|10.343555|5.078871|0.125058|5.269427|3.719697|0.091645|6.529401|10.184264|3.142462|2.865473|2.630222|2.529458|2.251376|2.088269|2.125560|2.372917|3.251097|0.061663|2.671208|0.111230|0.117693|0.107002|0.211874|0.173714|0.303804|0.500000| |3.440336|4.180758|0.120126|5.599913|6.996908|8.907994|17.690003|8.934964|5.647696|4.961006|5.658231|4.696821|3.193239|5.885160|2.656391|0.068649|3.179494|2.272064|0.057518|3.571201|4.895547|2.129153|2.023910|1.985094|2.021064|1.901227|1.769673|1.738851|1.834881|2.431735|0.046915|1.883401|0.100639|0.088170|0.082622|0.130639|0.178224|0.212747|0.143605|0.500000| |2.511662|2.831988|0.078338|3.564029|4.088112|5.627696|8.925424|17.714021|8.912551|5.653297|4.963150|3.405312|2.341814|4.211358|2.076530|0.054957|2.530469|1.845500|0.047960|2.864582|3.896977|1.741592|1.700163|1.682909|1.697742|1.633236|1.560458|1.544587|1.602343|2.140770|0.042035|1.626039|0.073042|0.067549|0.061857|0.094045|0.108377|0.111948|0.097107|0.216057|0.500000| |2.241026|2.498086|0.066677|3.115049|3.537683|4.921582|5.641788|8.905096|17.719593|8.906263|5.641615|3.159422|2.169982|3.782148|2.004955|0.054008|2.422940|1.790328|0.047462|2.798073|3.859167|1.662639|1.643293|1.609844|1.585546|1.524858|1.486250|1.500668|1.562725|2.128920|0.042356|1.614842|0.063244|0.062482|0.055506|0.088307|0.088967|0.090470|0.090588|0.124194|0.214614|0.500000| |2.464905|2.802857|0.072205|3.540586|4.087432|5.627424|4.962757|5.653039|8.914180|17.712621|8.922725|3.711441|2.525189|4.244922|2.396992|0.065390|2.812756|2.090049|0.056028|3.343803|4.770836|1.879718|1.853019|1.774093|1.702887|1.610806|1.577534|1.624329|1.726499|2.403074|0.047926|1.854115|0.067029|0.070486|0.060713|0.106583|0.094079|0.097199|0.112436|0.107654|0.124169|0.214632|0.500000| 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|3.437855|4.066486|0.119121|3.308005|3.378575|2.700222|2.370042|2.040475|1.952159|2.122936|2.502025|7.218345|8.090000|15.252187|9.522172|0.190155|25.885539|9.397637|0.184477|9.291190|11.520165|7.605693|4.825585|3.879238|3.641728|2.908034|2.539938|2.583397|3.098663|4.227413|0.075497|3.893497|0.082508|0.087816|0.102386|0.085212|0.080042|0.097258|0.105821|0.066841|0.052256|0.048949|0.055557|0.074219|0.130666|0.500000| |3.073947|3.935502|0.113713|3.657522|4.337017|3.479211|2.944305|2.505038|2.416713|2.685892|3.250712|6.635598|6.836565|13.204736|7.517624|0.149404|9.928995|9.426917|0.183380|25.753270|17.611605|7.330491|6.101024|4.940611|4.356027|3.460234|3.088365|3.222806|3.979736|5.436350|0.095409|4.987867|0.076065|0.079909|0.084006|0.093554|0.086480|0.125627|0.149134|0.080893|0.062792|0.059664|0.069713|0.097642|0.121162|0.193591|0.500000| |2.581532|3.043640|0.091228|2.704355|2.951864|2.479609|2.236962|1.957940|1.871201|2.005149|2.308232|4.839756|4.727518|9.938654|5.131760|0.113335|9.636442|8.847779|0.173651|9.329215|8.823444|17.572939|8.965894|6.990291|6.510607|4.475063|3.651417|3.664587|4.655130|5.884962|0.098374|5.441745|0.065159|0.066400|0.074182|0.069347|0.067455|0.087865|0.091408|0.063314|0.050684|0.047337|0.052612|0.067215|0.089321|0.228640|0.211563|0.500000| |2.301960|2.604722|0.075483|2.322902|2.459547|2.118791|1.913715|1.707789|1.658756|1.785910|2.025546|4.188772|3.887695|7.349581|4.649034|0.110614|9.414910|8.917410|0.215877|7.654852|7.854029|17.516276|9.033962|6.146030|5.109716|3.798565|3.319385|3.489703|4.530013|6.205860|0.104372|6.218466|0.057939|0.060606|0.066873|0.061269|0.058249|0.070840|0.075958|0.053552|0.044339|0.042410|0.047622|0.059668|0.080797|0.192504|0.146600|0.302979|0.500000| 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