Version2.0 2020-07-31T05:45:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)n2cnnn2)C(=O)N[C@H](c3ccc4c(c3)OCCO4)C5CC5 C59852274 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)n2cnnn2)C(=O)N[C@H](c3ccc4c(c3)OCCO4)C5CC5 C01[X(C20H19N5O3)] 135 C1 458 O=C(c1cccc(c1)n1cnnn1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1 O=C(c1cccc(c1)n1cnnn1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1 O=C(N[C@@H](C1CC1)c2ccc3OCCOc3c2)c4cccc(c4)n5cnnn5 InChIKey=HVQZAYMYVWAXHV-IBGZPJMESA-N InChI=1S/C20H19N5O3/c26-20(15-2-1-3-16(10-15)25-12-21-23-24-25)22-19(13-4-5-13)14-6-7-17-18(11-14)28-9-8-27-17/h1-3,6-7,10-13,19H,4-5,8-9H2,(H,22,26)/t19-/m0/s1 InChI=1/C20H19N5O3/c26-20(15-2-1-3-16(10-15)25-12-21-23-24-25)22-19(13-4-5-13)14-6-7-17-18(11-14)28-9-8-27-17/h1-3,6-7,10-13,19H,4-5,8-9H2,(H,22,26)/t19-/m0/s1/f/h22H c1cc(cc(c1)n2cnnn2)C(=O)N[C@H](c3ccc4c(c3)OCCO4)C5CC5 C01[X(C20H19N5O3)] 135 C01 458 O=C(c1cccc(c1)n1cnnn1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1 O=C([C]1[CH][CH][CH][C]([CH]1)[N@@]1[CH][N][N][N]1)N[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C1CC1 O=C(N[C@H]([C]1[CH][CH][C]2OCCO[C]2[CH]1)C3CC3)[C]4[CH][CH][CH][C]([CH]4)N5[CH][N][N][N]5 InChIKey=HVQZAYMYVWAXHV-IBGZPJMESA-N InChI=1S/C20H19N5O3/c26-20(15-2-1-3-16(10-15)25-12-21-23-24-25)22-19(13-4-5-13)14-6-7-17-18(11-14)28-9-8-27-17/h1-3,6-7,10-13,19H,4-5,8-9H2,(H,22,26)/t19-/m0/s1 InChI=1/C20H19N5O3/c26-20(15-2-1-3-16(10-15)25-12-21-23-24-25)22-19(13-4-5-13)14-6-7-17-18(11-14)28-9-8-27-17/h1-3,6-7,10-13,19H,4-5,8-9H2,(H,22,26)/t19-/m0/s1/f/h22H 2421.7260595802 -1265.171008 1-A 16154.3959 99 359 458 |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|A| -20.59972 -20.59923 -20.53308 -15.68563 -15.65445 -15.63715 -15.59581 -15.59485 -11.36317 -11.32666 -11.31663 -11.30172 -11.30041 -11.29941 -11.29856 -11.28104 -11.27520 -11.27203 -11.27062 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|2.646645|3.168868|3.073138|2.537003|2.246462|2.279147|2.643183|1.767751|2.190783|2.236074|2.484917|3.573759|5.881477|5.827494|5.018276|0.133553|7.898038|6.888468|7.958418|13.708399|36.858105| |2.954200|3.694668|3.731860|2.991861|2.558939|2.542250|2.970795|1.953765|2.413076|2.487405|2.800330|4.676006|7.653836|8.008188|7.584647|0.204197|13.726571|7.976457|6.904696|7.937157|13.778239|36.858105| |2.444604|2.846543|2.758812|2.336981|2.100050|2.133929|2.501136|1.697181|2.106259|2.128964|2.341338|3.117383|5.281103|4.764381|3.914090|0.110003|5.237735|4.621218|5.227213|7.956064|14.037027|8.080184|73.516695| |2.125558|2.405643|2.314680|2.004627|1.834815|1.876075|2.216200|1.519091|1.899401|1.914478|2.085411|2.551427|4.341468|3.861999|3.135208|0.086914|4.034061|3.890383|4.685933|7.072798|8.190651|5.310366|24.089451|36.858105| |2.150428|2.410020|2.262931|1.952212|1.807880|1.877490|2.176519|1.491713|1.862188|1.875115|2.043948|2.441950|4.061171|3.754353|2.976523|0.079500|3.868409|4.039014|5.300116|8.182639|7.060830|4.677715|14.183187|12.583617|36.858105| |2.214406|2.516028|2.370895|2.024756|1.859338|1.924504|2.228151|1.512067|1.890953|1.920643|2.106189|2.596300|4.264167|4.133165|3.358379|0.086840|4.591388|5.247644|8.069574|14.037718|7.947783|5.218575|12.075300|7.972556|13.549654|73.516695| |2.853651|3.553232|4.036621|3.378658|2.765881|2.593464|3.265969|2.067363|2.618267|2.833238|3.261096|5.558775|9.275665|10.413716|12.502161|0.250176|7.490349|6.367894|4.385903|3.705473|3.893807|5.088646|5.591167|2.669514|2.579866|5.245468|36.858105| |2.805033|3.406244|4.044341|3.591336|2.911232|2.644165|3.504531|2.188086|2.809076|3.112637|3.612501|5.374786|9.443938|8.519624|7.229712|0.178464|4.835324|4.328127|3.299699|2.883780|3.019203|3.747059|4.559966|2.223754|2.155171|4.272294|12.752015|36.858105| |2.885810|3.506558|3.895516|3.336007|2.795139|2.641022|3.315442|2.084086|2.653139|2.900075|3.353114|4.857603|7.743791|8.649915|7.147268|0.153403|5.367495|5.362417|3.904026|3.214255|3.214043|3.895818|4.714726|2.321362|2.314568|4.716599|12.688513|12.719719|36.858105| |17.732868|8.919028|5.639033|4.949254|5.664460|8.940008|5.697049|3.717114|4.088981|3.950489|4.595629|4.070693|5.986428|5.219786|3.006005|0.078107|2.906122|2.749166|2.547568|2.480472|2.589137|2.805960|4.281194|2.122986|2.184103|3.977370|2.599913|2.517074|2.640915|0.500000| |8.957000|17.728315|8.878625|5.636778|4.972427|5.658727|4.938151|3.075635|3.536754|3.590771|4.266268|6.853078|8.713189|9.588445|4.806821|0.119015|4.624907|4.123822|3.596047|3.445521|3.714356|4.315330|5.791799|2.717641|2.761500|5.171543|3.748489|3.410490|3.642363|0.216269|0.500000| |4.952599|5.648078|8.924171|17.772924|8.912647|5.633579|9.805446|4.986138|5.855835|6.737693|9.474231|7.214578|13.338544|6.667503|3.811270|0.108733|3.066150|2.657035|2.287773|2.202318|2.415861|2.865678|3.974208|1.923296|1.853111|3.417815|3.417942|3.777340|3.333839|0.107541|0.124033|0.500000| |8.908940|5.644328|4.943322|5.634530|8.904426|17.728456|9.801427|6.579553|6.403667|5.821523|6.809361|3.554469|5.618508|4.244930|2.520364|0.067675|2.328720|2.179560|2.002325|1.949313|2.050593|2.244574|3.448394|1.730414|1.741030|3.155662|2.273303|2.321216|2.330353|0.215071|0.124371|0.124009|0.500000| |4.415036|3.673428|3.744895|4.699281|6.636587|6.239178|12.174985|17.844072|12.300702|8.268431|8.175237|2.978297|5.133213|3.453764|2.152677|0.060076|1.967751|1.812515|1.673915|1.656375|1.770052|1.937734|3.046680|1.537357|1.512085|2.703641|1.967405|2.044668|1.968512|0.109008|0.085682|0.119382|0.198111|0.500000| |4.896491|7.329987|7.506579|4.986298|3.987467|3.954644|4.259801|2.619844|3.158753|3.344810|3.982244|9.402994|10.865300|26.105800|9.034540|0.182106|7.286828|6.161208|4.544982|3.972814|4.224925|5.440370|6.076760|2.818848|2.829084|5.608168|6.440123|5.358186|6.149030|0.119815|0.243290|0.122836|0.091059|0.070286|0.500000| |2.802271|3.406267|3.387403|2.775684|2.423620|2.429292|2.838168|1.839863|2.306182|2.428996|2.751242|4.016866|6.207808|7.635665|6.874975|0.141352|8.889239|17.741598|8.967296|5.660225|4.962163|5.656920|6.517944|3.208450|3.362134|7.553985|7.040061|4.812069|6.701302|0.074793|0.108606|0.073616|0.060278|0.049780|0.170393|0.500000| |2.380067|2.749359|2.606518|2.199069|1.999171|2.059965|2.378945|1.586075|1.989843|2.052998|2.276741|2.892251|4.616588|4.899331|4.054411|0.096631|5.618666|8.872598|17.730171|9.002561|5.671466|4.969645|7.515869|4.069229|4.845250|13.212620|3.807916|2.990504|3.594195|0.066154|0.088664|0.057920|0.052387|0.043696|0.108282|0.214870|0.500000| |2.980700|3.727669|3.890272|3.151402|2.662265|2.602864|3.098822|2.041586|2.517205|2.588510|2.911979|4.977082|8.587867|7.783198|7.015989|0.222502|8.863210|5.645705|4.969019|5.668191|9.020357|17.717793|13.279972|4.868072|4.071864|7.516975|4.690103|3.638936|3.574558|0.077516|0.117052|0.084855|0.063568|0.056297|0.138820|0.123798|0.107821|0.500000| |2.039594|2.274373|2.185374|1.916794|1.770548|1.813738|2.152551|1.488515|1.861860|1.864484|2.018862|2.371070|4.072466|3.496912|2.773334|0.077990|3.404054|3.236621|3.739033|5.128965|5.937523|4.371423|16.890199|17.628865|8.831322|10.161634|2.375802|2.024330|2.087224|0.056796|0.070520|0.051128|0.046758|0.042079|0.070689|0.076241|0.092681|0.118067|0.500000| |1.954505|2.208353|2.160237|1.889377|1.723940|1.745615|2.099384|1.438440|1.811731|1.835357|1.994092|2.408692|4.152967|3.651400|3.042346|0.084951|3.868747|3.775964|4.514515|6.426193|7.013542|4.909793|16.545819|17.545752|8.885407|12.783426|2.661635|2.213732|2.300282|0.053873|0.068392|0.050876|0.044807|0.040221|0.073308|0.087590|0.110729|0.125269|0.299828|0.500000| |2.319052|2.581722|2.371507|2.035542|1.900781|2.000629|2.273998|1.562190|1.937036|1.938787|2.115461|2.507025|4.119725|3.821971|2.927721|0.077829|3.740955|3.856475|4.880552|6.982861|6.399005|4.491766|12.798678|8.889008|17.542957|16.546236|2.503013|2.113928|2.273042|0.066264|0.083141|0.053094|0.051603|0.044267|0.081089|0.090065|0.124264|0.110483|0.213256|0.173938|0.500000| |1.932149|2.130636|2.008067|1.758951|1.643477|1.706400|1.998905|1.378759|1.730878|1.740546|1.885103|2.146800|3.599859|3.260014|2.572693|0.069018|3.223664|3.409231|4.367511|5.938353|5.125903|3.736572|10.164471|8.829640|17.627874|16.890169|2.291832|1.946913|2.086440|0.054722|0.066801|0.046585|0.044343|0.038844|0.068202|0.081663|0.117619|0.092797|0.208992|0.213082|0.299851|0.500000| |2.483482|3.007966|3.329177|2.862343|2.403172|2.272645|2.889800|1.860815|2.375275|2.553450|2.890918|4.360128|7.585426|7.577115|8.784533|0.208869|6.958128|6.267899|4.487272|3.797781|3.941151|4.986759|5.666706|2.747390|2.630821|5.403468|17.680981|8.716745|8.694979|0.063867|0.088635|0.080809|0.056158|0.049471|0.136413|0.188281|0.108897|0.126140|0.067363|0.077879|0.069462|0.065350|0.500000| |2.437117|2.871120|3.350294|3.092632|2.572144|2.335646|3.181642|2.016445|2.627305|2.917398|3.325876|4.237439|7.794878|6.357164|5.444150|0.144655|4.028595|3.702163|2.941720|2.604710|2.710948|3.270266|4.171726|2.067801|1.994741|3.933494|8.617958|17.710870|8.580651|0.061404|0.079526|0.091753|0.057851|0.052304|0.114442|0.113320|0.075282|0.089036|0.052555|0.057871|0.053944|0.050597|0.215217|0.500000| |3.116942|3.824038|4.829348|4.370211|3.399034|2.987359|4.060455|2.478325|3.170221|3.564718|4.229037|6.598463|11.889850|9.329108|6.747167|0.175884|4.440619|3.860796|3.016801|2.702075|2.877859|3.582593|4.422520|2.142716|2.069939|4.033637|8.607504|17.732780|8.598293|0.075872|0.102547|0.131721|0.071779|0.063533|0.156942|0.115278|0.075798|0.099556|0.054776|0.058603|0.057076|0.051887|0.172192|0.293303|0.500000| |3.311105|4.071723|4.435630|3.705375|3.114293|2.981227|3.616384|2.246164|2.829617|3.091196|3.620676|5.271477|7.853480|9.596348|6.610577|0.139871|5.160241|5.246644|3.877937|3.188985|3.166467|3.795493|4.655256|2.289574|2.316681|4.701387|8.545493|8.620328|17.708766|0.083778|0.117581|0.099754|0.072405|0.058896|0.210410|0.181743|0.099924|0.096508|0.057447|0.062067|0.064221|0.057860|0.171336|0.171447|0.211870|0.500000| |2.527805|2.973740|3.209391|2.825085|2.439887|2.332236|2.950505|1.883416|2.420399|2.635975|2.999465|3.813793|6.242912|6.449507|5.385875|0.122663|4.564035|4.903584|3.744460|3.045436|2.958142|3.440742|4.376743|2.204681|2.219536|4.562547|8.582273|8.566567|17.703202|0.065430|0.086092|0.078520|0.058166|0.049588|0.131281|0.176261|0.099370|0.087015|0.055024|0.061362|0.060028|0.056252|0.214437|0.209685|0.170890|0.293339|0.500000| 1263.570817 -7801.116163 3019.345562 -168.697494 -3686.897278 2421.726234 -1265.171044 2.001266 40DB580000000011 442E83AC2340CBAE 43B3B9F854D9B9FA 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