Version2.4 2021-05-04T14:26:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jun-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCCN(C1)C(=O)NCCCN2CCc3c2cccc3 C59309060 RHF 6-31G(d) (6D,7F) C[C@@H]1CCCN(C1)C(=O)NCCCN2CCc3c2cccc3 C01[X(C18H27N3O1)] 141 C1 384 C[C@@H]1CCCN(C1)C(=O)NCCCN1CCc2c1cccc2 C[C@@H]1CCCN(C1)C(=O)NCCCN1CCc2c1cccc2 C[C@@H]1CCCN(C1)C(=O)NCCCN2CCc3ccccc23 InChIKey=NYJAUSDSEWWHDV-OAHLLOKOSA-N InChI=1S/C18H27N3O/c1-15-6-4-11-21(14-15)18(22)19-10-5-12-20-13-9-16-7-2-3-8-17(16)20/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,19,22)/t15-/m1/s1 InChI=1/C18H27N3O/c1-15-6-4-11-21(14-15)18(22)19-10-5-12-20-13-9-16-7-2-3-8-17(16)20/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,19,22)/t15-/m1/s1/f/h19H C[C@@H]1CCCN(C1)C(=O)NCCCN2CCc3c2cccc3 C01[X(C18H27N3O1)] 141 C01 384 C[C@@H]1CCCN(C1)C(=O)NCCCN1CCc2c1cccc2 C[C@@H]1CCCN(C1)C(=O)NCCCN1CC[C]2[C]1[CH][CH][CH][CH]2 C[C@@H]1CCCN(C1)C(=O)NCCCN2CC[C]3[CH][CH][CH][CH][C]23 InChIKey=NYJAUSDSEWWHDV-OAHLLOKOSA-N 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4694.66 4694.93 4698.07 4751.78 4781.33 4813.44 4818.86 4831.03 4858.27 4871.64 5557.76 0.466153 0.485932 0.486877 0.414408 -935.125523 -935.105743 -935.104799 -935.177268 2.430622D-04 MUNgauss RevisionA2.1 retrievium 04-May-2021 DUDE C[C@@H]1CCCN(C1)C(=O)NCCCN2CCc3c2cccc3 C59309060 RHF 6-31G(d) (6D,10F) C1 301.215413 |X|Y|Z| 106.246358 29.392308 28.224697 44.503313 20 6 7 17 3 |36.858105| |12.467557|36.858105| |8.907599|17.512817|0.500000| |7.510160|12.415621|0.246816|36.858105| |4.888874|7.509314|0.189366|12.441539|36.858105| |4.395927|6.495457|0.160097|7.547692|12.452195|36.858105| |4.981001|7.678986|0.194660|6.575509|7.730318|13.067500|53.358707| |7.549854|12.436271|0.249179|7.602974|6.566306|7.837994|17.789866|36.858105| |4.126823|5.783133|0.171530|4.857667|5.694826|7.640688|18.873767|7.883364|36.858105| |4.200997|5.522785|0.175180|4.288890|4.562566|5.355945|11.455010|7.046334|15.813066|73.516695| |3.239319|4.266818|0.125559|3.991475|5.021990|6.690080|11.132267|5.208081|13.871622|15.053528|53.358707| |2.733901|3.386965|0.101853|3.132692|3.707208|4.433649|7.083988|3.933221|7.839666|12.489226|17.848305|36.858105| |2.314916|2.801177|0.082881|2.721812|3.272813|3.790315|5.441440|3.127239|5.115754|8.078765|10.616798|12.491326|36.858105| |2.019599|2.362527|0.070158|2.272317|2.622005|2.922713|4.233201|2.586920|3.848988|6.586252|6.809714|7.528566|12.413801|36.858105| |1.782498|2.055494|0.060355|2.019505|2.325084|2.547008|3.559009|2.215195|3.068576|5.197427|5.227034|4.953409|7.557857|13.196335|53.358707| |1.723007|1.984177|0.058525|1.983820|2.295898|2.438463|3.320950|2.085596|2.800348|4.725030|4.672511|4.134097|5.906095|7.603163|17.771343|36.858105| |1.533606|1.741181|0.050668|1.756043|2.011333|2.132648|2.867676|1.828172|2.347441|3.955276|3.812178|3.214457|4.275589|5.094728|10.971821|12.381435|36.858105| |1.536106|1.743774|0.050186|1.753171|2.008916|2.183792|2.944858|1.865120|2.402042|4.009262|3.938660|3.317901|4.462696|5.234054|11.321070|8.044588|12.598918|36.858105| |1.671829|1.913139|0.055228|1.896175|2.178372|2.417749|3.330513|2.080600|2.787379|4.653510|4.690990|4.166090|5.950249|7.673404|18.622418|8.246801|8.072004|13.641309|36.858105| |1.669708|1.901449|0.054238|1.872174|2.133905|2.422050|3.369403|2.107808|2.796185|4.653838|4.657707|4.059776|5.353025|6.218777|10.346712|5.213575|5.178042|7.891771|13.768164|36.858105| |1.531198|1.724370|0.048676|1.714370|1.939356|2.188181|2.995326|1.902320|2.409886|4.003471|3.894443|3.207023|3.965915|4.292762|6.964397|4.107201|4.487208|6.917173|7.989708|13.673809|36.858105| |1.425581|1.598035|0.045136|1.607124|1.817494|2.011270|2.707269|1.734568|2.149078|3.573106|3.432968|2.770182|3.419539|3.680782|6.249183|4.072947|4.941640|7.965465|6.874947|7.871097|13.790768|36.858105| |1.427508|1.605664|0.045728|1.622796|1.845300|2.009136|2.687814|1.719912|2.146144|3.575287|3.447826|2.805312|3.563324|3.928852|7.234614|5.124481|7.255116|13.872877|7.918910|6.809097|7.938214|13.653833|36.858105| |17.520039|8.769340|0.173332|6.775229|4.531738|4.226701|6.268732|6.829762|3.711090|6.526598|4.069447|2.522524|2.168078|1.894627|2.297369|1.628057|1.463965|1.477000|1.601913|1.612634|1.492344|1.390535|1.384097|0.500000| |17.544940|8.775315|0.213810|5.467005|4.052997|3.853392|6.266190|6.866975|4.050552|7.768284|4.288499|2.729791|2.282235|2.018449|2.409306|1.697606|1.508728|1.513098|1.655364|1.658811|1.516600|1.405676|1.404235|0.301290|0.500000| |17.544205|8.781740|0.212144|6.855665|4.509389|3.828807|5.589950|5.484655|3.546286|6.425380|3.943861|2.494789|2.154759|1.899841|2.304449|1.655792|1.478060|1.468002|1.583973|1.569212|1.443388|1.354553|1.364641|0.301669|0.301694|0.500000| |6.983285|8.850608|0.174108|17.477022|8.855053|6.752475|7.785687|6.803732|4.180853|6.580286|4.799018|2.808245|2.479174|2.089177|2.555894|1.837712|1.649536|1.661465|1.788826|1.784362|1.653005|1.551629|1.554921|0.206748|0.141445|0.173845|0.500000| |6.813655|8.799465|0.214671|17.531040|8.818185|5.497751|6.693534|5.516053|4.017199|6.572879|4.674730|2.811491|2.493464|2.121749|2.594243|1.898242|1.685962|1.664667|1.782381|1.743538|1.601799|1.515175|1.541082|0.166170|0.140000|0.203648|0.303332|0.500000| |4.061990|5.476579|0.139284|8.797588|17.524515|8.850540|7.637033|4.919832|4.436713|6.505729|5.724743|3.245813|3.005574|2.438510|3.015760|2.218801|1.974051|1.969461|2.101773|2.053367|1.891013|1.793368|1.825704|0.108875|0.094647|0.107933|0.216118|0.209908|0.500000| |4.472498|6.704704|0.198618|8.826488|17.520523|8.892377|9.407256|5.711858|5.956225|8.656530|7.379696|4.062911|3.581473|2.851135|3.410413|2.505173|2.154115|2.116930|2.298486|2.211098|1.984400|1.864434|1.916826|0.110368|0.106923|0.118262|0.173628|0.215073|0.302483|0.500000| |4.239766|5.738396|0.133532|6.793457|8.833958|17.530967|12.544046|7.113695|5.786427|7.838930|7.049365|3.719217|3.273256|2.601646|3.145574|2.205860|1.970234|2.039876|2.239888|2.279516|2.098882|1.932847|1.908511|0.120250|0.102634|0.101819|0.198509|0.139086|0.214772|0.173995|0.500000| |3.549358|4.864649|0.128592|5.507448|8.847579|17.663763|12.349518|5.659018|7.167047|8.822793|10.585481|4.968010|4.451085|3.279710|3.903230|2.746474|2.387667|2.460106|2.734131|2.725459|2.445777|2.244829|2.249821|0.094787|0.089128|0.088555|0.139278|0.123507|0.212888|0.216391|0.303932|0.500000| |6.872831|8.799273|0.215857|5.518352|4.906001|5.693045|12.528340|17.683707|7.627745|14.565563|6.744087|3.977407|3.080712|2.606821|3.004532|2.053824|1.796487|1.835589|2.063679|2.101756|1.887289|1.709319|1.689345|0.168703|0.204796|0.140468|0.139686|0.123318|0.108046|0.127574|0.145620|0.127299|0.500000| |6.917575|8.837852|0.174710|6.873631|5.820979|7.145683|12.560201|17.503182|5.886477|9.286640|5.967837|3.403047|2.812021|2.352640|2.792209|1.931556|1.720187|1.770140|1.960613|2.008199|1.839463|1.680628|1.652791|0.205465|0.170557|0.140930|0.201620|0.140031|0.130529|0.133231|0.215912|0.145259|0.301952|0.500000| |3.037691|3.933167|0.110602|3.852531|4.971211|7.186181|10.417229|4.857578|9.443678|11.050624|26.055813|9.172857|7.312765|4.677681|5.139444|3.369464|2.823191|2.990127|3.545379|3.606373|3.060476|2.683563|2.658520|0.079946|0.081017|0.075539|0.097660|0.091364|0.120275|0.140941|0.160754|0.263062|0.124458|0.120469|0.500000| |2.802659|3.453361|0.107996|3.129890|3.611570|4.057966|6.554199|3.845815|7.252372|13.401308|12.599392|17.631605|8.833134|6.860509|6.256201|4.014078|3.076170|3.054082|3.722441|3.514290|2.826983|2.499569|2.573831|0.070463|0.078549|0.071803|0.076593|0.079488|0.087060|0.113539|0.094085|0.120992|0.110025|0.090478|0.181324|0.500000| |2.620042|3.153991|0.093092|2.858677|3.256421|3.935245|6.482631|3.766258|6.852625|11.898012|12.318568|17.509922|8.818423|6.896512|6.305063|3.709386|2.994570|3.180116|4.061087|4.192762|3.301291|2.775750|2.738201|0.067862|0.073931|0.065870|0.072629|0.071144|0.079816|0.095835|0.095647|0.118444|0.109729|0.092309|0.206624|0.304029|0.500000| |2.225522|2.675689|0.077167|2.639052|3.188860|3.814317|5.319602|3.038813|4.726150|7.229050|9.631200|8.841912|17.516730|8.848641|9.416422|5.341305|4.232722|4.776588|6.501743|6.382554|4.681096|3.899700|3.926218|0.058799|0.060611|0.057286|0.068048|0.066601|0.082781|0.093810|0.093995|0.127665|0.082290|0.077807|0.216572|0.173365|0.210339|0.500000| |2.336265|2.853454|0.085149|2.847372|3.515985|3.920091|5.360564|3.082638|4.860241|7.553343|9.770032|8.905446|17.549594|8.800953|9.242153|6.375656|4.458280|4.362617|5.314350|4.524379|3.548927|3.217853|3.471061|0.060501|0.063158|0.061110|0.071245|0.073287|0.090774|0.110111|0.092373|0.130469|0.082535|0.076727|0.187433|0.212665|0.173727|0.303222|0.500000| |2.038818|2.374772|0.071766|2.263710|2.579741|2.796470|4.090606|2.549003|3.749227|6.662409|6.322685|6.873023|8.841515|17.549346|12.653522|7.108138|4.661556|4.398573|5.704519|4.682501|3.503117|3.123483|3.383425|0.052596|0.056901|0.053667|0.057260|0.059359|0.066242|0.079214|0.068641|0.085388|0.071890|0.063678|0.115532|0.205244|0.170396|0.173698|0.212361|0.500000| |1.976945|2.284757|0.067301|2.164863|2.450846|2.768637|4.102843|2.543614|3.727436|6.529005|6.345098|6.975770|8.829880|17.559504|12.596115|5.631422|4.318159|4.707657|7.001735|6.651932|4.488334|3.668247|3.727313|0.051770|0.055433|0.051328|0.055788|0.055875|0.063067|0.072739|0.069530|0.084796|0.072406|0.064711|0.122076|0.172956|0.210388|0.209764|0.173189|0.305092|0.500000| |1.833062|2.138332|0.063136|2.169143|2.564104|2.707572|3.611045|2.234399|3.028575|4.997598|5.156596|4.402880|6.476312|6.880927|12.258989|17.479393|8.784473|6.569682|6.678250|4.670834|3.789060|3.762315|4.606421|0.048029|0.049711|0.048987|0.055495|0.057642|0.069234|0.078564|0.067278|0.086239|0.060307|0.057289|0.104023|0.117685|0.105077|0.161734|0.222577|0.178230|0.139804|0.500000| |1.700548|1.945485|0.057961|1.930574|2.204719|2.301010|3.168165|2.020004|2.683160|4.629440|4.355325|3.871043|5.097584|6.706004|12.350232|17.581589|8.651422|5.806552|5.960452|4.223262|3.426553|3.390877|4.122934|0.044372|0.046758|0.045660|0.049424|0.051763|0.058886|0.067409|0.057663|0.070733|0.055629|0.051671|0.085094|0.109765|0.096833|0.122780|0.152974|0.204737|0.143143|0.301070|0.500000| |1.501984|1.703900|0.049437|1.740730|2.001614|2.096740|2.771390|1.772033|2.232266|3.733670|3.594485|2.928798|3.799060|4.189522|7.929264|8.692782|17.578075|8.708828|5.912776|4.258427|3.904015|4.445776|6.444208|0.039911|0.040796|0.040408|0.045509|0.046681|0.055232|0.059531|0.053966|0.065337|0.047972|0.046491|0.074500|0.078120|0.075001|0.105473|0.114259|0.108738|0.099449|0.223133|0.190209|0.500000| |1.440552|1.618863|0.047185|1.621810|1.830653|1.927354|2.616646|1.692485|2.138894|3.661279|3.398521|2.872890|3.642455|4.466148|8.975259|8.759932|17.527596|8.864676|6.431838|4.515884|4.020194|4.436363|6.213402|0.038191|0.039565|0.038683|0.042391|0.043459|0.049796|0.054362|0.049693|0.059065|0.046526|0.044286|0.069176|0.077822|0.075674|0.098650|0.103372|0.118692|0.109759|0.175232|0.220952|0.301789|0.500000| 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