Version2.4 2021-04-30T01:10:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(oc1)CNc2cc3c(cc2N)NC(=O)CC3 C35341201 RHF 6-31G(d) (6D,7F) c1cc(oc1)CNc2cc3c(cc2N)NC(=O)CC3 C01[X(C14H15N3O2)] 96 C1 315 O=C1CCc2c(N1)cc(c(c2)NCc1ccco1)N O=C1CCc2c(N1)cc(c(c2)NCc1ccco1)N Nc1cc2NC(=O)CCc2cc1NCc3occc3 InChIKey=GATXCCSVCCZMHA-UHFFFAOYSA-N InChI=1S/C14H15N3O2/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-8-10-2-1-5-19-10/h1-2,5-7,16H,3-4,8,15H2,(H,17,18) InChI=1/C14H15N3O2/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-8-10-2-1-5-19-10/h1-2,5-7,16H,3-4,8,15H2,(H,17,18)/f/h17H c1cc(oc1)CNc2cc3c(cc2N)NC(=O)CC3 C01[X(C14H15N3O2)] 96 C01 315 O=C1CCc2c(N1)cc(c(c2)NCc1ccco1)N O=C1CC[C]2[C]([CH][C]([C]([CH]2)NCC2=[CH][CH]=CO2)N)N1 N[C]1[CH][C]2NC(=O)CC[C]2[CH][C]1NCc3occc3 InChIKey=GATXCCSVCCZMHA-UHFFFAOYSA-N InChI=1S/C14H15N3O2/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-8-10-2-1-5-19-10/h1-2,5-7,16H,3-4,8,15H2,(H,17,18) InChI=1/C14H15N3O2/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-8-10-2-1-5-19-10/h1-2,5-7,16H,3-4,8,15H2,(H,17,18)/f/h17H 1340.0213240237 -851.9577619 1-A 7623.0448 68 247 315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.63131 -20.52119 -15.59185 -15.56656 -15.56555 -11.34565 -11.29070 -11.28570 -11.27801 -11.27573 -11.27360 -11.26315 -11.23758 -11.23379 -11.23374 -11.22983 -11.22923 -11.22888 -11.22728 -1.47335 -1.39071 -1.26423 -1.25165 -1.20783 -1.12794 -1.08873 -1.07584 -1.04776 -0.99999 -0.98614 -0.92561 -0.88811 -0.84495 -0.83225 -0.81834 -0.76696 -0.75946 -0.73311 -0.72129 -0.70102 -0.68015 -0.66434 -0.66261 -0.63769 -0.63239 -0.62564 -0.62072 -0.60528 -0.59769 -0.58688 -0.57799 -0.56951 -0.56470 -0.55393 -0.55039 -0.54832 -0.52987 -0.51207 -0.50507 -0.48874 -0.45911 -0.44385 -0.41136 -0.39711 -0.39223 -0.32045 -0.31807 -0.26826 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.14567 0.15348 0.16987 0.21148 0.22956 0.23738 0.24372 0.25034 0.25968 0.26348 0.27605 0.29013 0.29398 0.29687 0.29943 0.31793 0.31937 0.32669 0.33904 0.35200 0.37676 0.38262 0.38779 0.39869 0.40840 0.41771 0.44046 0.44394 0.46645 0.47756 0.48253 0.50634 0.52842 0.55208 0.57737 0.58238 0.60132 0.62245 0.64418 0.66730 0.69421 0.70848 0.71054 0.72850 0.73803 0.74048 0.75741 0.77464 0.77768 0.78881 0.80221 0.80748 0.80985 0.82036 0.82791 0.83305 0.83898 0.84216 0.85900 0.86619 0.86741 0.88414 0.88678 0.89909 0.90981 0.92807 0.93729 0.94167 0.95760 0.97248 0.97472 0.99278 1.00865 1.01664 1.02594 1.04554 1.05505 1.06628 1.07326 1.09147 1.10265 1.10673 1.10850 1.11564 1.12677 1.13415 1.13858 1.14474 1.14777 1.16023 1.16717 1.17792 1.18190 1.18953 1.19611 1.20522 1.21315 1.22751 1.23007 1.23923 1.25148 1.27504 1.28759 1.29120 1.30464 1.32025 1.32729 1.35270 1.36349 1.37756 1.38846 1.39323 1.41906 1.43288 1.45060 1.47306 1.49688 1.50767 1.51632 1.54279 1.57606 1.58990 1.62881 1.64456 1.64999 1.65457 1.67080 1.68092 1.69495 1.71230 1.72641 1.74879 1.75060 1.76916 1.81468 1.84443 1.85137 1.85841 1.87273 1.90505 1.91209 1.93593 1.97904 1.98219 2.03869 2.04367 2.05977 2.08353 2.09444 2.09717 2.12369 2.13455 2.14302 2.15117 2.16081 2.17630 2.18008 2.19057 2.21192 2.21833 2.24246 2.25162 2.26375 2.27883 2.28878 2.30446 2.31184 2.33711 2.37216 2.38436 2.41168 2.42003 2.42436 2.44221 2.46308 2.49250 2.50544 2.51539 2.52723 2.54166 2.55491 2.57079 2.57664 2.61504 2.62134 2.63547 2.65311 2.66283 2.66951 2.67571 2.70086 2.71743 2.75291 2.76390 2.78318 2.79296 2.82245 2.85690 2.86719 2.88760 2.89998 2.92843 2.94129 2.95314 2.98463 3.00818 3.01945 3.02763 3.05269 3.05548 3.07449 3.08539 3.13466 3.15378 3.17702 3.19143 3.24404 3.29522 3.32181 3.36497 3.37904 3.38867 3.44164 3.50348 3.54709 3.57898 3.69696 3.88317 4.30312 4.42380 4.46866 4.51192 4.53279 4.54897 4.56559 4.59567 4.63279 4.66894 4.71162 4.74558 4.77558 4.83889 4.86892 4.93878 5.02697 5.06478 5.24877
11.26352
4.9097 0.0663 1.0454 5.0202 |XX|YY|ZZ|XY|XZ|YZ| -133.9429 -96.9161 -111.1090 -1.9258 1.1904 1.0102
|XX|YY|ZZ|XY|XZ|YZ| -19.9536 17.0733 2.8803 -1.9258 1.1904 1.0102
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 371.5099 32.6398 -0.2295 -33.6601 19.0244 -0.0710 3.7505 -1.5306 15.5148 -11.3460
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MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(oc1)CNc2cc3c(cc2N)NC(=O)CC3 C35341201 RHF 6-31G(d) (6D,10F) C1 257.116427 |X|Y|Z| 29.259156 13.949601 81.069811
32.104131 17 6 7 8 14 2 1
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|2.921903|3.249179|3.919973|6.849713|3.182235|4.584816|9.578854|7.905682|5.197870|4.542959|5.149367|7.840238|13.614099|53.358707| |1.897277|2.131004|2.417651|4.041709|1.969337|2.941253|4.629872|4.546007|5.190349|7.921020|13.564481|7.864629|5.164337|5.344218|53.358707| |1.760344|1.978104|2.207054|3.661879|1.806413|2.656656|3.990760|3.734608|4.453661|6.586268|7.753630|5.170753|3.928586|4.254564|19.018447|36.858105| |1.585877|1.759981|1.939121|3.249954|1.625175|2.277078|3.383297|3.043227|3.481501|4.663738|5.378969|4.103062|3.229577|3.667953|11.586188|15.904780|73.516695| |1.864036|2.129655|2.369948|3.847981|1.891562|2.906214|4.205880|3.910333|5.068011|7.626123|6.759880|4.563519|3.786071|4.056637|10.685073|12.579436|14.151981|36.858105| |2.124194|2.462694|2.815595|4.527775|2.173679|3.611313|5.156541|4.977480|7.456070|12.608844|7.671908|5.047287|4.425832|4.546530|9.297793|7.523941|9.391118|12.448993|36.858105| |17.801027|8.430990|5.839963|10.451679|8.837742|4.030980|4.717815|2.767928|2.507047|2.120648|1.974077|2.091869|2.453454|3.480041|2.346619|1.612079|2.603636|1.703049|1.913287|0.500000| |8.435631|17.796625|8.837624|10.460583|5.854598|6.324548|6.472145|3.690107|3.408223|2.755179|2.465375|2.563488|3.054807|4.098698|2.858092|1.972579|3.123755|2.148347|2.460274|0.192797|0.500000| |8.618328|5.814399|6.028920|16.480279|17.837790|4.281517|5.337968|3.071387|2.687929|2.262775|2.136191|2.310952|2.760216|4.030589|2.517713|1.696004|2.733316|1.757235|2.002181|0.195209|0.123073|0.500000| |4.513092|5.852514|9.002497|12.498224|4.862056|17.462540|12.232799|6.859566|6.636535|4.536834|3.703895|3.732442|4.642854|5.526378|4.012226|2.691291|4.099069|2.973151|3.814061|0.100885|0.142557|0.112740|0.500000| |4.650503|6.918890|9.074482|10.255985|4.458339|17.595405|12.507051|6.939081|6.644840|4.546894|3.725830|3.771263|4.711226|5.601130|4.028281|2.728714|4.142783|3.068989|3.794097|0.105634|0.192146|0.100808|0.301857|0.500000| |4.327890|5.048116|7.436389|13.228299|5.042276|9.367456|25.895520|9.530130|6.007101|4.380842|4.114631|4.858144|7.335992|10.306718|4.316053|2.714453|4.154424|2.788305|3.356897|0.097416|0.119122|0.122181|0.211726|0.181866|0.500000| |3.051993|3.791861|4.700035|6.976249|3.127608|7.392874|9.502713|8.944426|17.731560|8.979525|5.690177|4.981211|5.644416|5.716870|5.732573|3.879179|5.556127|4.644719|6.943971|0.073193|0.103458|0.076659|0.226463|0.222504|0.151527|0.500000| |2.147048|2.383214|2.746162|4.697907|2.269797|3.273438|5.727746|5.626989|4.977774|5.640305|8.900076|17.687904|8.948092|9.735550|9.802276|4.791010|7.163078|3.990754|4.120489|0.053748|0.063848|0.059491|0.086772|0.087725|0.113786|0.107966|0.500000| |2.580751|2.817899|3.276955|5.765000|2.778895|3.711601|7.033925|5.833490|4.324534|4.055865|4.842064|7.461057|9.442706|25.982804|5.315873|3.086425|4.814446|2.856142|3.082552|0.063966|0.073599|0.072971|0.093184|0.095392|0.151197|0.098887|0.223565|0.500000| |3.291300|3.694452|4.433387|7.609278|3.547032|5.007607|10.676812|7.374712|4.859348|4.082706|4.364071|5.961858|9.490477|25.926688|4.642519|2.820996|4.358739|2.762928|3.091009|0.079389|0.094658|0.090114|0.116787|0.124963|0.230842|0.113824|0.150831|0.322247|0.500000| |1.795312|1.989310|2.243057|3.806420|1.871692|2.665227|4.224679|4.004315|4.275836|5.784500|9.147913|7.263581|4.771379|5.233132|26.020787|9.508326|13.982978|5.729673|5.055560|0.045540|0.054220|0.049261|0.073776|0.073639|0.082260|0.098379|0.217582|0.110379|0.091727|0.500000| |1.886359|2.172071|2.386412|3.821883|1.890911|2.912768|4.208296|3.862331|4.884130|6.776399|6.123387|4.412734|3.739615|4.048208|9.038424|9.054711|11.728239|17.511980|8.829554|0.048028|0.061649|0.048525|0.080810|0.087442|0.076446|0.125166|0.108000|0.079503|0.077911|0.142089|0.500000| |1.725180|1.953223|2.148685|3.512992|1.746216|2.580825|3.647481|3.256086|4.090584|5.522196|4.965958|3.655638|3.135491|3.482891|7.895733|9.032597|13.366974|17.613916|8.723713|0.044094|0.054872|0.045295|0.074121|0.075566|0.068040|0.109172|0.091609|0.068468|0.066515|0.129612|0.302224|0.500000| |2.038672|2.325676|2.669050|4.391367|2.111220|3.360094|4.745747|4.428631|6.193435|8.897703|6.426064|4.511256|3.994834|4.226360|8.303576|6.661037|8.960778|8.857425|17.496126|0.051085|0.063783|0.054561|0.101712|0.095065|0.088492|0.165829|0.105297|0.079856|0.079189|0.132340|0.173739|0.215385|0.500000| |2.205567|2.593258|2.933401|4.617503|2.225358|3.781346|5.109167|4.677226|7.039715|8.864438|5.677238|4.204781|3.949747|4.182757|6.815952|5.507052|7.564132|8.841168|17.567427|0.055221|0.072993|0.056436|0.111835|0.114472|0.090855|0.212774|0.096957|0.078124|0.081240|0.110318|0.216321|0.206744|0.303519|0.500000|
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