Version2.0 2020-01-20T10:09:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)c2c(cn(n2)c3ccccc3)[C@H]4CC(=NN4C(=O)c5ccco5)c6ccccc6O C09260622 RHF 6-31G(d) (6D,7F) c1ccc(cc1)c2c(cn(n2)c3ccccc3)[C@H]4CC(=NN4C(=O)c5ccco5)c6ccccc6O C01[X(C29H22N4O3)] 168 C1 584 Oc1ccccc1C1=NN([C@H](C1)c1cn(nc1c1ccccc1)c1ccccc1)C(=O)c1ccco1 Oc1ccccc1C1=NN([C@H](C1)c1cn(nc1c1ccccc1)c1ccccc1)C(=O)c1ccco1 Oc1ccccc1C2=NN([C@H](C2)c3cn(nc3c4ccccc4)c5ccccc5)C(=O)c6occc6 InChIKey=KMPHNULCABOPCQ-RUZDIDTESA-N InChI=1S/C29H22N4O3/c34-26-15-8-7-14-22(26)24-18-25(33(30-24)29(35)27-16-9-17-36-27)23-19-32(21-12-5-2-6-13-21)31-28(23)20-10-3-1-4-11-20/h1-17,19,25,34H,18H2/t25-/m1/s1 InChI=1/C29H22N4O3/c34-26-15-8-7-14-22(26)24-18-25(33(30-24)29(35)27-16-9-17-36-27)23-19-32(21-12-5-2-6-13-21)31-28(23)20-10-3-1-4-11-20/h1-17,19,25,34H,18H2/t25-/m1/s1 c1ccc(cc1)c2c(cn(n2)c3ccccc3)[C@H]4CC(=NN4C(=O)c5ccco5)c6ccccc6O C01[X(C29H22N4O3)] 168 C01 584 Oc1ccccc1C1=NN([C@H](C1)c1cn(nc1c1ccccc1)c1ccccc1)C(=O)c1ccco1 Oc1ccccc1C1=NN([C@H](C1)[C@@H]1CN(N[C@@H]1c1ccccc1)c1ccccc1)C(=O)c1ccco1 Oc1ccccc1C2=NN([C@H](C2)[C@@H]3CN(N[C@@H]3c4ccccc4)c5ccccc5)C(=O)c6occc6 InChIKey=UATADPNLQWAEOJ-KSCKTEMCSA-N InChI=1S/C29H26N4O3/c34-26-15-8-7-14-22(26)24-18-25(33(30-24)29(35)27-16-9-17-36-27)23-19-32(21-12-5-2-6-13-21)31-28(23)20-10-3-1-4-11-20/h1-17,23,25,28,31,34H,18-19H2/t23-,25+,28+/m0/s1 InChI=1/C29H26N4O3/c34-26-15-8-7-14-22(26)24-18-25(33(30-24)29(35)27-16-9-17-36-27)23-19-32(21-12-5-2-6-13-21)31-28(23)20-10-3-1-4-11-20/h1-17,23,25,28,31,34H,18-19H2/t23-,25+,28+/m0/s1 3588.6119678452 -1553.3243357 1-A 18814.9446 124 460 584 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.64161 -20.57943 -20.52952 -15.65161 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0.488382 0.515216 0.516160 0.424951 -1552.835954 -1552.809120 -1552.808175 -1552.899385 3.059198D-04 MUNgauss RevisionA2.0 retrievium 20-Jan-2020 DUDE c1ccc(cc1)c2c(cn(n2)c3ccccc3)[C@H]4CC(=NN4C(=O)c5ccco5)c6ccccc6O C09260622 RHF 6-31G(d) (6D,10F) C1 474.169191 |X|Y|Z| 99.297810 71.724355 61.729377 76.038360 34 6 7 8 29 4 1 |36.858105| |13.735991|36.858105| |7.929871|13.776327|36.858105| |6.826998|7.903710|13.677453|36.858105| |7.938800|6.893347|7.956023|13.702862|36.858105| |13.767335|7.955510|6.881693|7.893850|13.745179|36.858105| |4.458836|5.063900|7.660533|12.853018|7.598178|5.040281|36.858105| |3.595506|3.842504|5.077650|7.253508|5.903442|4.162081|13.376572|36.858105| |2.964525|3.222084|4.149211|5.220822|4.292778|3.285867|8.691058|13.993629|36.858105| |3.039749|3.429539|4.549022|5.404446|4.170588|3.256181|9.021604|8.716881|14.160411|53.358707| |3.777595|4.443535|6.475815|7.890564|5.310905|4.004454|14.607171|8.482732|8.611906|19.459090|53.358707| |2.566270|2.889432|3.634930|3.986093|3.243161|2.679127|5.509610|5.338231|7.676897|18.327191|10.866926|36.858105| |2.511222|2.835491|3.483989|3.678566|3.041605|2.579831|4.660156|4.190216|5.213405|10.707370|9.127759|13.726241|36.858105| |2.145635|2.394622|2.826912|2.912522|2.494352|2.181271|3.489322|3.257498|3.942532|7.036357|6.168089|7.959550|13.774488|36.858105| |1.926410|2.131172|2.487960|2.571282|2.232415|1.963124|3.079340|3.014099|3.715543|6.190834|5.185956|6.868351|7.915727|13.740246|36.858105| |1.952684|2.155929|2.544058|2.672803|2.310746|2.007592|3.294521|3.370048|4.363587|7.021101|5.459893|7.948280|6.872058|7.963414|13.765410|36.858105| |2.216341|2.461752|2.993040|3.228608|2.725048|2.305029|4.226625|4.442763|6.340320|10.676602|7.210108|13.738655|7.918421|6.884475|7.925763|13.752663|36.858105| |3.445510|3.473214|4.221739|5.751796|5.619559|4.133534|7.201157|12.655546|7.419681|7.100913|6.995437|3.818852|3.163774|2.609643|2.477374|2.758362|3.442856|36.858105| |3.941062|3.909377|4.669027|6.328168|6.457093|4.789560|6.776747|8.982259|5.664004|6.088116|6.436498|3.374089|2.880031|2.401286|2.269643|2.490785|3.041007|17.650972|0.500000| |3.139421|3.024164|3.489799|4.635494|5.079518|3.890479|5.325340|7.427190|5.573248|5.764960|5.651556|3.311496|2.859303|2.406252|2.279902|2.491603|3.005635|12.305822|0.241939|36.858105| |2.533056|2.477073|2.810879|3.483543|3.639600|2.988200|4.035977|5.528921|4.898708|5.030747|4.652632|3.052296|2.610330|2.259777|2.203606|2.451380|2.919611|7.987556|0.168004|12.597302|36.858105| |2.431643|2.430100|2.781310|3.364975|3.364068|2.789469|3.973698|5.596574|5.166180|5.156433|4.646105|3.142741|2.621449|2.281512|2.264424|2.576057|3.101891|8.057151|0.170801|8.227688|15.100287|53.358707| |2.783312|2.837473|3.343490|4.116231|3.949548|3.179291|5.025366|7.740586|6.466866|6.141557|5.598681|3.546170|2.888359|2.458912|2.416915|2.765553|3.430256|12.959540|0.253651|8.170152|8.803847|18.908619|53.358707| |2.650675|2.754815|3.213943|3.730407|3.478262|2.915102|4.378542|5.935454|5.314254|5.498609|5.074473|3.298834|2.696923|2.335869|2.329838|2.686537|3.290252|7.689997|0.199452|5.268058|5.554694|10.797765|19.079617|36.858105| |2.930922|3.114227|3.668802|4.139778|3.731100|3.151310|4.706953|5.881977|5.049647|5.565031|5.383330|3.309365|2.732039|2.352610|2.321843|2.647129|3.234944|6.902984|0.206661|4.580292|4.389087|7.456972|11.658789|15.846714|73.516695| |2.205608|2.282612|2.589997|2.896765|2.740475|2.383175|3.313665|4.184518|4.092609|4.471993|4.063317|2.860326|2.376053|2.122885|2.168613|2.517916|2.981813|4.961027|0.129628|4.024975|4.626133|8.982417|10.496169|12.853666|14.628075|36.858105| |2.045157|2.129733|2.376344|2.568030|2.420861|2.161336|2.852147|3.390154|3.340496|3.860123|3.572951|2.542090|2.152512|1.955728|2.012100|2.319089|2.675777|3.816301|0.104570|3.177455|3.502630|6.147183|6.958493|7.562028|11.868548|14.158524|36.858105| |1.783119|1.843073|2.032495|2.187141|2.086658|1.882963|2.419285|2.837533|2.868467|3.367236|3.090914|2.281930|1.957719|1.811411|1.887020|2.171595|2.443354|3.143874|0.084569|2.775493|3.156247|5.405505|5.559045|5.191911|8.021412|8.576543|13.308770|36.858105| |1.769315|1.815231|2.011653|2.204503|2.121300|1.894289|2.474600|2.973128|3.046850|3.497874|3.158449|2.368265|2.020562|1.866664|1.948538|2.253900|2.546335|3.340341|0.086888|3.041741|3.648821|6.448420|6.120395|5.302424|7.581926|8.806809|8.630746|14.188375|36.858105| |1.981415|2.029795|2.282652|2.562544|2.464081|2.153766|2.939018|3.698254|3.758276|4.118949|3.677076|2.705599|2.265364|2.052266|2.119560|2.466385|2.870272|4.322976|0.108660|3.855506|4.830569|9.549877|8.829150|7.610457|9.524347|14.096256|8.622068|8.620268|14.259989|73.516695| |2.198417|2.129127|2.358111|2.832241|2.998421|2.564171|3.176170|3.987603|3.754639|4.122340|3.826655|2.628119|2.314109|2.052756|2.014780|2.212349|2.549845|4.985834|0.116356|7.192492|12.956103|10.848159|7.259879|4.005690|5.893589|3.678281|2.944029|2.792454|3.275338|7.235102|36.858105| |2.203775|2.097858|2.289038|2.747179|2.996440|2.600696|2.991715|3.560803|3.316394|3.803874|3.624656|2.448888|2.218483|1.974085|1.910833|2.052753|2.330551|4.235276|0.102856|6.272512|7.677230|7.127836|5.594124|3.227595|4.996177|2.937477|2.447637|2.324124|2.641896|5.582911|13.626084|36.858105| |1.929412|1.837145|1.975908|2.308955|2.498935|2.233800|2.477845|2.848581|2.725267|3.228650|3.080886|2.141429|1.974127|1.791601|1.745591|1.858398|2.063180|3.245514|0.081279|4.317305|5.067619|5.388878|4.378359|2.664472|4.190869|2.510913|2.150868|2.089220|2.370004|4.834224|7.853362|13.840715|36.858105| |1.729524|1.665001|1.789943|2.057560|2.181551|1.965525|2.222005|2.561619|2.507822|2.975367|2.801613|2.006949|1.842290|1.694598|1.676581|1.797912|1.976287|2.896524|0.072825|3.622386|4.474798|5.130091|4.097764|2.561704|3.992471|2.504802|2.162216|2.152267|2.482656|4.973593|6.834901|7.995819|13.698543|36.858105| |1.722893|1.676344|1.817415|2.086396|2.176261|1.944896|2.287047|2.697143|2.672144|3.110717|2.883158|2.096313|1.891515|1.740003|1.741928|1.897846|2.099018|3.092409|0.076870|3.760825|5.042335|6.073064|4.611086|2.889337|4.390299|2.905947|2.472657|2.499668|2.975209|6.010034|7.882290|6.911269|7.923823|13.836144|36.858105| |1.911139|1.868788|2.053853|2.394844|2.483276|2.174165|2.674698|3.280886|3.225063|3.617949|3.316587|2.383692|2.104220|1.906531|1.906908|2.107497|2.384289|3.915514|0.094447|4.853520|7.582293|9.003497|6.115883|3.659963|5.353636|3.641084|2.962405|2.939347|3.580449|7.686778|13.563814|7.912889|6.815612|7.916478|13.677164|36.858105| |1.836027|1.819013|2.007595|2.309527|2.341954|2.056092|2.602182|3.216780|3.231037|3.601546|3.255863|2.393794|2.084351|1.900863|1.930655|2.168454|2.454620|3.811436|0.092493|4.289265|6.503532|9.646542|6.463063|4.062327|5.762323|4.353574|3.484501|3.576373|4.646656|10.128917|7.877170|5.206850|4.615813|5.305123|8.214049|14.275217|73.516695| |17.715522|8.901298|5.641678|4.927934|5.644143|8.913452|3.562261|2.997626|2.540425|3.535720|4.254482|2.249792|2.221228|1.935373|1.750099|1.765441|1.974456|2.929930|0.092080|2.730926|2.261042|2.958260|3.325597|2.351221|4.587378|1.999013|1.875960|1.651772|1.633804|3.215978|1.999731|2.017537|1.792136|1.614586|1.601998|1.758010|3.004319|0.500000| |8.909080|17.715195|8.939990|5.633985|4.962396|5.652397|4.126294|3.258182|2.840553|4.161405|5.225878|2.666828|2.654231|2.288673|2.045815|2.053532|2.306354|2.960101|0.091150|2.598243|2.191018|2.955415|3.415087|2.483629|4.997974|2.103525|1.995851|1.738894|1.699416|3.334417|1.908830|1.877678|1.665256|1.523857|1.536745|1.700227|2.962496|0.214596|0.500000| |5.642066|8.917472|17.744812|8.932192|5.660340|4.958666|7.125535|4.838579|4.227445|6.658931|9.569170|4.006366|3.852031|3.108572|2.722913|2.779148|3.275722|3.880255|0.115325|3.169026|2.640558|3.628032|4.370533|3.163576|6.479615|2.584024|2.398093|2.051202|2.016316|4.037503|2.226216|2.138198|1.860393|1.705171|1.744034|1.968374|3.461836|0.124063|0.215363|0.500000| |5.656545|4.963534|5.648578|8.899954|17.723687|8.948923|6.994828|6.296966|4.488097|5.632833|6.719253|3.210094|2.973284|2.448944|2.210890|2.305230|2.725425|6.514326|0.197833|6.595923|4.330599|5.184229|5.923684|3.631493|6.628315|2.853577|2.469449|2.144686|2.217290|4.638460|3.524629|3.583006|2.902518|2.475067|2.448656|2.818915|4.622759|0.124350|0.107700|0.124259|0.500000| |8.914428|5.649847|4.956201|5.629815|8.923927|17.712792|4.105398|3.618562|2.920126|3.874591|4.573193|2.388973|2.307843|1.983009|1.800105|1.839284|2.089089|3.758596|0.119446|3.750299|2.916400|3.644163|4.032240|2.699979|5.081544|2.247544|2.041650|1.798890|1.818710|3.658584|2.560711|2.650995|2.295050|2.003076|1.958998|2.167699|3.604462|0.214680|0.124140|0.107615|0.216440|0.500000| |2.559159|2.738175|3.377516|4.065677|3.535581|2.818940|5.864147|8.621867|17.827651|12.263983|8.058307|6.829498|4.679390|3.769319|3.745521|4.611710|6.713601|6.375794|0.135141|5.199768|5.141914|7.756941|9.004721|5.441084|8.551185|4.450723|3.552005|3.116512|3.408633|7.602787|4.006462|3.415708|2.826167|2.657052|2.897120|3.546435|6.481375|0.062165|0.068308|0.095792|0.104190|0.071274|0.500000| |2.779331|3.157338|3.905488|4.103440|3.362301|2.847136|5.044184|4.227486|4.890998|9.861318|10.153712|8.942487|17.770371|8.889649|5.631335|4.955719|5.649009|3.184099|0.081655|2.908232|2.581682|3.464239|3.826380|2.600124|4.726999|2.262108|2.049218|1.855269|1.909426|3.812521|2.289339|2.231260|1.981388|1.826435|1.853663|2.054361|3.571680|0.067783|0.081492|0.118990|0.090095|0.070113|0.117140|0.500000| |2.069147|2.299514|2.658273|2.696006|2.344073|2.086064|3.108065|2.858016|3.315492|5.703864|5.337865|5.661291|8.957199|17.718486|8.910971|5.655475|4.958064|2.341788|0.060618|2.192339|2.051416|2.791909|2.985135|2.085822|3.748151|1.904512|1.767663|1.645295|1.690497|3.279558|1.886163|1.837757|1.683932|1.590242|1.618320|1.754052|3.089202|0.052303|0.061637|0.080648|0.063662|0.052955|0.087643|0.214914|0.500000| |1.750269|1.922844|2.202091|2.253788|1.988274|1.774911|2.626521|2.577416|3.081162|4.926534|4.285073|4.950043|5.636292|8.900381|17.723225|8.910720|5.639632|2.177467|0.055924|2.028614|1.978158|2.762426|2.914330|2.078703|3.679689|1.964559|1.843675|1.749583|1.802483|3.438288|1.834606|1.749316|1.617441|1.564016|1.621143|1.754699|3.162336|0.044604|0.051723|0.066517|0.054725|0.045563|0.086974|0.123863|0.214516|0.500000| |1.785869|1.955831|2.272769|2.378488|2.089012|1.834391|2.872289|2.997270|3.783053|5.692377|4.565572|5.656850|4.951748|5.653068|8.913178|17.719606|8.946795|2.541528|0.064058|2.310451|2.323361|3.362314|3.560959|2.581775|4.485147|2.490343|2.323041|2.213667|2.298753|4.394464|2.120448|1.954103|1.785401|1.750207|1.862581|2.057786|3.815352|0.045198|0.052024|0.068454|0.058113|0.047052|0.114536|0.107575|0.124163|0.214522|0.500000| |2.184877|2.408558|2.917658|3.182035|2.710771|2.287242|4.179351|4.697652|6.879397|9.752195|6.647497|8.898350|5.635367|4.960145|5.646087|8.925792|17.737226|3.732127|0.090435|3.184306|3.178877|4.763841|5.320624|3.820441|6.547396|3.504539|3.106789|2.822509|2.958290|5.993366|2.733701|2.435437|2.141318|2.070573|2.237912|2.582708|4.832858|0.054104|0.062478|0.087781|0.075909|0.057798|0.225804|0.124216|0.107649|0.124172|0.216228|0.500000| |3.289573|3.049561|3.389135|4.422420|5.264830|4.203118|4.603858|5.676166|4.340869|4.814213|4.913400|2.845781|2.528204|2.157855|2.039046|2.196254|2.590362|8.651728|0.224628|17.555926|8.890837|8.648825|8.562181|4.575704|7.371926|3.610453|2.946683|2.587805|2.792634|6.107736|6.377131|6.141331|4.320938|3.554128|3.585554|4.439790|6.884345|0.080262|0.072529|0.083707|0.196750|0.117314|0.112166|0.072294|0.055388|0.050947|0.056912|0.075445|0.500000| |3.147969|3.039125|3.532572|4.758755|5.208259|3.919460|5.601639|7.326426|5.806914|6.212376|6.103799|3.563154|3.123347|2.596710|2.420828|2.610807|3.146180|8.682233|0.182062|17.610796|8.798565|8.401945|8.271475|4.288518|6.865998|3.417427|2.777701|2.471641|2.702024|5.922537|6.446639|6.351047|4.424513|3.601125|3.606032|4.443805|6.830758|0.075811|0.072356|0.089085|0.193539|0.104644|0.147169|0.089468|0.065850|0.059544|0.066377|0.090236|0.301685|0.500000| |2.117480|2.224270|2.469042|2.614614|2.443191|2.205116|2.849301|3.282866|3.182737|3.774283|3.568577|2.483813|2.121246|1.926276|1.969922|2.250002|2.585912|3.622186|0.102888|2.965017|3.129589|5.266266|6.186938|6.674785|12.425986|8.861890|17.824542|8.444492|5.863678|10.463099|2.634191|2.244602|1.979149|1.968729|2.208293|2.601237|5.260996|0.054066|0.058331|0.069649|0.068007|0.057505|0.091170|0.056405|0.048550|0.050201|0.062291|0.082277|0.077497|0.072569|0.500000| |1.648487|1.704535|1.860235|1.973732|1.886303|1.724376|2.154611|2.466353|2.498049|3.003728|2.781667|2.067082|1.798384|1.682824|1.759298|2.007818|2.217728|2.684246|0.073036|2.404238|2.686985|4.426738|4.533032|4.077002|6.637343|5.842825|8.461922|17.807879|8.815231|10.450000|2.432422|2.068630|1.888432|1.953427|2.244341|2.569830|5.452146|0.042749|0.045069|0.052336|0.053498|0.045904|0.074618|0.047394|0.042728|0.045725|0.057269|0.070249|0.063032|0.060301|0.192470|0.500000| |1.635326|1.669668|1.838891|2.012457|1.951039|1.752009|2.250523|2.674165|2.769288|3.218499|2.901267|2.213774|1.909496|1.782797|1.870684|2.153116|2.391831|2.968350|0.076735|2.805164|3.409710|5.785102|5.235328|4.228023|6.201480|6.047669|5.829511|8.608600|17.830950|16.577262|3.210900|2.603942|2.385411|2.558590|3.117894|3.664403|8.712885|0.042152|0.043530|0.051130|0.056916|0.047034|0.086591|0.050081|0.045041|0.048438|0.061490|0.076384|0.071869|0.070341|0.123210|0.195084|0.500000| |2.451924|2.302680|2.509855|3.070156|3.451533|2.963187|3.292633|3.848847|3.465789|4.017131|3.919542|2.543803|2.325499|2.043945|1.947472|2.071186|2.364157|4.555355|0.111602|7.219185|7.130082|6.597969|5.565938|3.190293|5.056543|2.812115|2.358210|2.200581|2.449707|5.167834|8.910919|17.727459|8.997786|5.678813|4.972643|5.634732|7.452541|0.061952|0.056621|0.064172|0.118794|0.084674|0.095753|0.065992|0.053053|0.049309|0.054152|0.067770|0.207365|0.220425|0.060975|0.054581|0.066136|0.500000| 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