Version2.0 2020-08-08T11:27:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c2c(on1)NC3=C([C@@H]2c4cccnc4)C(=O)C[C@@H](C3)c5ccc(cc5)O C13550803 RHF 6-31G(d) (6D,7F) Cc1c2c(on1)NC3=C([C@@H]2c4cccnc4)C(=O)C[C@@H](C3)c5ccc(cc5)O C01[X(C22H19N3O3)] 135 C1 458 Oc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1c([C@H]2c2cccnc2)c(no1)C Oc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1c([C@H]2c2cccnc2)c(no1)C Cc1noc2NC3=C([C@H](c4cccnc4)c12)C(=O)C[C@@H](C3)c5ccc(O)cc5 InChIKey=XFEOBHIYWPQNBN-FOIQADDNSA-N InChI=1S/C22H19N3O3/c1-12-19-20(14-3-2-8-23-11-14)21-17(24-22(19)28-25-12)9-15(10-18(21)27)13-4-6-16(26)7-5-13/h2-8,11,15,20,24,26H,9-10H2,1H3/t15-,20-/m1/s1 InChI=1/C22H19N3O3/c1-12-19-20(14-3-2-8-23-11-14)21-17(24-22(19)28-25-12)9-15(10-18(21)27)13-4-6-16(26)7-5-13/h2-8,11,15,20,24,26H,9-10H2,1H3/t15-,20-/m1/s1 Cc1c2c(on1)NC3=C([C@@H]2c4cccnc4)C(=O)C[C@@H](C3)c5ccc(cc5)O C01[X(C22H19N3O3)] 135 C01 458 Oc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1c([C@H]2c2cccnc2)c(no1)C O[C]1[CH][CH][C]([CH][CH]1)[C@H]1CC(=O)C2=C(C1)N[C]1[C]([C](=NO1)C)[C@H]2[C]1[CH][CH][CH][N][CH]1 CC1=NO[C]2NC3=C([C@H]([C]4[CH][CH][CH][N][CH]4)[C]12)C(=O)C[C@@H](C3)[C]5[CH][CH][C](O)[CH][CH]5 InChIKey=XFEOBHIYWPQNBN-FOIQADDNSA-N InChI=1S/C22H19N3O3/c1-12-19-20(14-3-2-8-23-11-14)21-17(24-22(19)28-25-12)9-15(10-18(21)27)13-4-6-16(26)7-5-13/h2-8,11,15,20,24,26H,9-10H2,1H3/t15-,20-/m1/s1 InChI=1/C22H19N3O3/c1-12-19-20(14-3-2-8-23-11-14)21-17(24-22(19)28-25-12)9-15(10-18(21)27)13-4-6-16(26)7-5-13/h2-8,11,15,20,24,26H,9-10H2,1H3/t15-,20-/m1/s1 2478.0903670089 -1232.0583669 1-A 13193.5185 98 360 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.64979 -20.60235 -20.54461 -15.63084 -15.60869 -15.55501 -11.34906 -11.32917 -11.32356 -11.31071 -11.28419 -11.26412 -11.26195 -11.26017 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|1.945515|2.212732|2.627324|2.812071|4.339475|2.912629|4.668831|4.181486|3.728562|2.870444|0.076089|2.567878|2.338128|2.102348|2.057149|2.990879|2.457104|4.167077|6.175001|6.046332|7.467937|0.155331|6.006156|13.649624|8.017359|6.909029|7.954621|13.816908|36.858105| |1.437910|1.585541|1.788343|1.893116|3.076660|2.123056|2.964492|2.415581|2.237409|1.896699|0.050655|1.795987|1.687895|1.590034|1.587493|2.274336|1.779526|2.404587|3.874042|2.959092|3.359008|0.086941|2.971521|4.587376|5.215317|7.934260|14.103395|8.131611|5.280561|73.516695| |17.558403|8.938370|6.449560|4.704549|8.110556|8.292682|4.921969|3.429627|3.921984|5.503039|0.170262|4.807335|4.460225|3.624624|3.259421|4.580395|3.985816|3.305362|6.027962|2.652854|2.462307|0.067858|2.712931|2.070897|1.865353|1.651228|1.595334|1.716665|1.958505|2.553965|0.500000| |17.616602|8.957467|5.463681|4.491812|8.736688|10.297466|4.633556|3.051411|3.271817|4.263569|0.118258|3.971986|3.579386|3.133947|3.013225|4.371712|3.685390|2.733577|4.833763|2.286886|2.209714|0.061602|2.466167|1.890817|1.731390|1.545005|1.488134|1.584195|1.785009|2.398912|0.300115|0.500000| |17.571545|8.944118|6.447590|4.706234|8.116820|8.301104|4.921005|3.387501|3.850164|5.518072|0.150243|5.726312|5.165501|4.399362|4.138494|5.947975|5.117254|3.198391|5.776375|2.573915|2.452111|0.069725|2.672487|2.053581|1.885379|1.660307|1.578684|1.671591|1.899988|2.525372|0.301824|0.299846|0.500000| |3.366576|4.560853|5.811782|9.293046|13.220401|6.645829|26.071812|9.171849|5.813899|4.845761|0.112403|3.865595|3.045476|2.624379|2.672334|4.269301|3.898266|4.231405|6.095075|3.992012|4.721323|0.124344|7.414691|3.803781|3.256803|2.740190|2.605925|2.860058|3.456422|3.974970|0.087497|0.085049|0.087083|0.500000| |4.288121|4.112077|4.780544|3.673759|5.480075|4.403765|4.589164|3.814955|5.163855|6.924038|0.225414|8.914865|17.730687|8.899936|5.672484|6.753502|5.687216|5.266942|11.891025|3.770305|3.188629|0.091755|3.105545|2.576885|2.335046|2.008503|1.888060|2.006702|2.329696|2.969009|0.127703|0.096597|0.133179|0.079661|0.500000| |3.258821|3.062876|3.315674|2.773979|4.360533|3.502405|3.546090|2.831705|3.429824|4.062094|0.113617|5.644070|8.873124|17.730999|8.909584|7.763904|5.056948|3.486485|7.106730|2.840927|2.570422|0.076926|2.450356|2.177090|2.072639|1.814627|1.680417|1.732250|1.951603|2.682302|0.090874|0.078592|0.106005|0.063953|0.212886|0.500000| |2.991562|2.937375|3.150017|2.770628|4.434197|3.497698|3.585132|2.766886|3.147329|3.576817|0.091721|5.016066|5.668300|8.899086|17.703859|12.708040|5.915703|3.024321|5.621959|2.583668|2.508623|0.077802|2.423447|2.145777|2.105326|1.841349|1.672795|1.690243|1.887491|2.674784|0.078362|0.074301|0.097805|0.065572|0.124115|0.213808|0.500000| |4.324186|5.291297|6.749338|6.161590|8.729693|6.233948|7.769036|5.554448|5.968013|6.917534|0.140411|8.895500|5.686331|5.054531|5.923081|12.764101|17.701720|4.482127|7.172458|3.630582|3.820021|0.119968|4.167838|2.986060|2.789341|2.326564|2.105440|2.182770|2.549616|3.265962|0.105271|0.102068|0.131963|0.129544|0.124320|0.109286|0.130105|0.500000| |2.503609|2.847693|3.566475|3.560836|5.171459|3.549446|5.709373|5.856061|6.204337|4.321222|0.119632|3.611370|3.298916|2.780974|2.582920|3.689330|3.161654|9.030735|12.108292|17.509434|8.796379|0.174241|6.849706|6.781529|4.682951|3.762158|3.731190|4.571990|6.576516|5.341013|0.071977|0.061707|0.067742|0.106177|0.094915|0.070967|0.063697|0.087505|0.500000| |2.367810|2.632115|3.261529|3.167397|4.638526|3.245561|4.953821|4.943608|5.590805|4.105880|0.111096|3.809020|3.604469|3.128126|2.909276|4.085003|3.398625|9.001716|13.458970|17.599147|8.757461|0.213996|5.522507|6.769978|5.281284|4.060496|3.738030|4.168961|5.512802|5.338708|0.067303|0.058277|0.066042|0.091457|0.101720|0.080081|0.071963|0.091362|0.303528|0.500000| |2.598728|3.195291|4.043130|4.895466|7.075232|4.309401|10.204811|8.969125|5.751114|4.128322|0.098559|3.557534|2.925067|2.576026|2.625961|4.115106|3.603102|4.918846|6.681903|5.544114|8.830039|0.218833|17.541254|6.823188|5.437230|4.139264|3.760391|4.138162|5.421647|5.363485|0.069663|0.065437|0.070134|0.224282|0.076790|0.063433|0.065169|0.113909|0.139409|0.123447|0.500000| |2.635543|3.209047|4.070643|4.737641|6.817512|4.257175|9.155367|8.972693|6.171792|4.256383|0.107626|3.423036|2.893652|2.480719|2.428196|3.666735|3.219117|5.640213|7.498993|6.747093|8.781257|0.174503|17.512753|6.893237|4.788492|3.837751|3.790838|4.618142|6.603433|5.413450|0.072914|0.066035|0.069630|0.189584|0.079082|0.061969|0.060083|0.096759|0.197580|0.138390|0.303556|0.500000| |1.928267|2.178165|2.586022|2.731121|4.205150|2.846924|4.476278|3.922964|3.601608|2.868886|0.072593|2.818975|2.553195|2.405062|2.472964|3.671395|2.901152|3.888176|5.878942|4.953428|7.016881|0.231186|5.042204|8.927059|17.702817|8.965723|5.665059|4.968121|5.671566|7.492078|0.052527|0.049037|0.054071|0.089968|0.067320|0.061243|0.063878|0.084214|0.116857|0.140521|0.146498|0.119399|0.500000| |1.564243|1.734047|1.982911|2.094841|3.354175|2.304222|3.318895|2.744570|2.542481|2.133288|0.055666|2.079761|1.938304|1.850878|1.886341|2.733953|2.115717|2.726421|4.335100|3.357113|4.086831|0.115198|3.393527|5.617657|8.903634|17.688170|8.909131|5.643918|4.968423|12.698646|0.042907|0.040481|0.043535|0.068658|0.052154|0.048313|0.049787|0.060938|0.087635|0.096597|0.098758|0.089309|0.216822|0.500000| |1.623631|1.808374|2.064846|2.196337|3.528326|2.414218|3.483313|2.899009|2.657226|2.195141|0.059367|1.998711|1.863287|1.708324|1.673427|2.399206|1.925618|2.891757|4.575579|3.698667|4.060072|0.096209|3.684798|5.603257|4.970660|5.664832|8.949801|17.736596|8.892149|13.297562|0.045567|0.042077|0.043937|0.072984|0.051992|0.044816|0.043371|0.055192|0.113118|0.099778|0.098503|0.113619|0.107809|0.124356|0.500000| |2.043877|2.332371|2.777743|2.969873|4.566525|3.063921|4.909037|4.422559|3.955758|3.026885|0.081505|2.627445|2.389605|2.115160|2.043283|2.960344|2.461563|4.424543|6.531765|6.320414|6.889998|0.139507|6.190302|8.872018|5.670478|4.969995|5.670919|9.019162|17.704483|7.604379|0.057682|0.051977|0.054867|0.100471|0.067009|0.054561|0.051763|0.070721|0.218163|0.151080|0.145693|0.212554|0.124168|0.107774|0.216494|0.500000| |1.387544|1.524558|1.712413|1.808117|2.948952|2.042216|2.814964|2.278027|2.120426|1.814683|0.048305|1.739697|1.639750|1.558859|1.566641|2.243183|1.739295|2.267679|3.676637|2.745465|3.123436|0.083142|2.759857|4.140513|4.974409|7.762834|9.997450|6.051908|4.433834|35.760394|0.038377|0.036233|0.038251|0.058877|0.044849|0.041157|0.041481|0.049857|0.075988|0.078104|0.078724|0.077048|0.116824|0.228963|0.152172|0.101259|0.500000| 1230.629775 -7836.005212 3061.099827 -165.873355 -3710.148965 2478.090545 -1232.058419 2.001161 40B3B00000000018 442584A843DE4DC8 43AC1AFB1F2CCE15 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