Version2.0 2020-02-16T01:05:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c2c1nc(s2)N(Cc3ccccn3)C(=O)c4cc5c6ccccc6ccc5oc4=O)C C09402552 RHF 6-31G(d) (6D,7F) Cc1ccc(c2c1nc(s2)N(Cc3ccccn3)C(=O)c4cc5c6ccccc6ccc5oc4=O)C C01[X(C29H21N3O3S1)] 165 C1 586 O=c1oc2ccc3c(c2cc1C(=O)N(c1nc2c(s1)c(C)ccc2C)Cc1ccccn1)cccc3 O=c1oc2ccc3c(c2cc1C(=O)N(c1nc2c(s1)c(C)ccc2C)Cc1ccccn1)cccc3 Cc1ccc(C)c2nc(sc12)N(Cc3ccccn3)C(=O)C4=Cc5c(OC4=O)ccc6ccccc56 InChIKey=VHLOKZMPMQNQCF-UHFFFAOYSA-N InChI=1S/C29H21N3O3S/c1-17-10-11-18(2)26-25(17)31-29(36-26)32(16-20-8-5-6-14-30-20)27(33)23-15-22-21-9-4-3-7-19(21)12-13-24(22)35-28(23)34/h3-15H,16H2,1-2H3 InChI=1/C29H21N3O3S/c1-17-10-11-18(2)26-25(17)31-29(36-26)32(16-20-8-5-6-14-30-20)27(33)23-15-22-21-9-4-3-7-19(21)12-13-24(22)35-28(23)34/h3-15H,16H2,1-2H3 Cc1ccc(c2c1nc(s2)N(Cc3ccccn3)C(=O)c4cc5c6ccccc6ccc5oc4=O)C C01[X(C29H21N3O3S1)] 165 C01 586 O=c1oc2ccc3c(c2cc1C(=O)N(c1nc2c(s1)c(C)ccc2C)Cc1ccccn1)cccc3 O=C1O[C@@H]2C=C[C@H]3[C@H]([C@@H]2C=C1C(=O)N(c1nc2c(s1)c(C)ccc2C)Cc1ccccn1)CCC=C3 Cc1ccc(C)c2nc(sc12)N(Cc3ccccn3)C(=O)C4=C[C@@H]5[C@H](OC4=O)C=C[C@@H]6C=CCC[C@@H]56 InChIKey=NHXUIYNSAFIDQX-AYEXWZOKSA-N InChI=1S/C29H27N3O3S/c1-17-10-11-18(2)26-25(17)31-29(36-26)32(16-20-8-5-6-14-30-20)27(33)23-15-22-21-9-4-3-7-19(21)12-13-24(22)35-28(23)34/h3,5-8,10-15,19,21-22,24H,4,9,16H2,1-2H3/t19-,21+,22-,24+/m0/s1 InChI=1/C29H27N3O3S/c1-17-10-11-18(2)26-25(17)31-29(36-26)32(16-20-8-5-6-14-30-20)27(33)23-15-22-21-9-4-3-7-19(21)12-13-24(22)35-28(23)34/h3,5-8,10-15,19,21-22,24H,4,9,16H2,1-2H3/t19-,21+,22-,24+/m0/s1 3799.5203928741 -1895.9201701 1-A 21266.8637 128 458 586 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96547 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9.25370
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67.760379 32 6 7 8 16 27 3 1 1
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|4.146640|3.713816|2.958668|2.634437|2.738659|3.332361|4.068787|7.251742|4.780193|24.196306|7.124148|7.538132|13.736055|36.858105| |3.577127|3.224897|2.676988|2.405703|2.469977|2.899248|3.410845|5.577654|3.770552|20.810408|5.439505|5.034037|7.998080|13.776628|36.858105| |3.019068|2.866175|2.450273|2.269230|2.370170|2.756377|3.098940|4.959061|3.554215|20.462795|5.211621|4.503013|7.012907|7.995242|13.768107|36.858105| |2.892196|2.861131|2.449155|2.321402|2.496252|2.956768|3.234927|5.309973|4.062155|23.223880|6.277139|5.235803|8.385764|7.058738|8.038105|13.771171|36.858105| |3.142679|3.156520|2.640603|2.507679|2.751805|3.381042|3.730200|6.555737|5.286126|27.821866|9.062590|7.890538|14.404197|8.018088|6.896654|7.996097|14.426526|53.358707| |2.936485|3.209544|2.744531|2.756227|3.251372|4.171048|4.136895|7.276407|7.902826|43.662219|18.883715|7.663483|5.702738|4.078280|3.366957|3.409644|4.249350|7.998022|36.858105| |2.743666|3.096583|2.732864|2.841891|3.460148|4.361203|4.002950|6.477502|6.961133|50.576392|11.531149|5.334998|4.454161|3.410200|2.942780|3.037131|3.734038|6.490481|15.916878|73.516695| |2.504569|2.632031|2.288141|2.274367|2.591769|3.152158|3.192591|5.407336|5.041798|29.465563|10.432484|6.524322|5.115092|3.763089|3.177185|3.257008|4.056683|7.391422|12.668252|14.550477|36.858105| |2.216004|2.319256|2.053984|2.054933|2.323602|2.747485|2.748153|4.475990|4.006296|25.029150|7.352123|4.904669|4.454141|3.393079|3.022360|3.243610|4.143957|7.087252|7.783587|11.677409|14.245607|36.858105| |1.938911|1.996548|1.789643|1.783709|1.980943|2.283836|2.298358|3.655091|3.118237|19.859185|5.389438|3.865867|3.602666|2.918980|2.666890|2.851494|3.482023|5.536397|5.014526|7.934531|7.840715|13.181610|36.858105| |1.735340|1.782767|1.619237|1.619510|1.784399|2.018271|2.019421|3.135491|2.616410|17.161105|4.296567|3.104039|3.047983|2.563841|2.431564|2.659436|3.202569|4.772289|3.809246|6.378088|5.058533|7.456661|13.240345|36.858105| |1.708684|1.767630|1.616633|1.626822|1.796115|2.017577|1.999989|3.066146|2.555160|17.134444|4.084489|2.900437|2.956924|2.503612|2.433051|2.740452|3.346483|4.799514|3.588111|6.249247|4.356326|6.271349|7.583602|13.445233|36.858105| |1.538285|1.584843|1.464654|1.475313|1.613571|1.783820|1.766471|2.662285|2.175934|14.801079|3.377047|2.422775|2.498709|2.185502|2.166450|2.440993|2.878703|3.976423|2.863664|5.051722|3.322646|4.330554|5.080433|7.882165|13.985344|36.858105| |1.418268|1.450079|1.344086|1.349126|1.463695|1.607731|1.600353|2.402266|1.939942|13.149557|2.996542|2.182399|2.224876|1.981038|1.961003|2.167950|2.483846|3.434821|2.498557|4.361423|2.920888|3.639435|4.483198|6.776585|7.900998|13.508711|36.858105| |1.430376|1.455499|1.343274|1.342852|1.454982|1.604970|1.606779|2.428885|1.960946|13.133214|3.066711|2.256744|2.256595|2.005595|1.957057|2.125340|2.421095|3.417767|2.560251|4.391810|3.090462|3.814261|5.083100|7.801121|6.853556|7.958015|14.010333|36.858105| |1.568645|1.597504|1.460922|1.457123|1.588106|1.773687|1.781831|2.733906|2.233999|14.728919|3.586588|2.642765|2.588315|2.251021|2.152312|2.318294|2.685535|3.913448|3.057856|5.136856|3.906967|5.003310|7.781839|13.525677|7.857296|6.848081|7.891403|13.455820|36.858105| |1.553689|1.571769|1.434614|1.424196|1.544857|1.725422|1.745169|2.683984|2.176615|14.208234|3.504148|2.621042|2.499934|2.195244|2.068872|2.173085|2.467543|3.647278|2.941315|4.856408|3.805918|4.494692|6.808768|7.783091|5.105149|4.527683|5.126693|7.708449|13.362265|36.858105| |1.685320|1.703167|1.541737|1.525168|1.659333|1.872324|1.904459|2.967599|2.422323|15.533876|3.987106|3.001931|2.759973|2.391551|2.199050|2.267932|2.581195|3.935313|3.366241|5.404769|4.578250|5.122126|7.814579|6.736645|4.489125|3.774827|3.937100|5.130851|7.854983|14.087528|36.858105| |1.899028|1.935108|1.732747|1.715841|1.889030|2.169871|2.206033|3.508698|2.940192|18.504065|5.057173|3.748744|3.348483|2.782567|2.503537|2.588887|3.037320|4.827176|4.482074|6.938646|6.923080|7.977896|13.935171|7.875340|5.099500|3.939830|3.786857|4.543027|6.858677|8.009529|13.488922|36.858105| |2.071591|2.107576|1.868325|1.840116|2.028809|2.358221|2.420203|3.911593|3.291937|20.160507|5.810224|4.340192|3.597675|2.969441|2.583138|2.589487|2.996215|4.912294|5.060314|7.464583|8.003029|7.003804|8.030656|5.188137|3.902619|3.135707|2.993999|3.439549|4.620316|5.334069|8.157352|14.138408|73.516695| |2.394696|2.465672|2.149752|2.115379|2.365307|2.826354|2.912290|4.867535|4.264334|24.977403|8.150623|5.809053|4.353181|3.429917|2.874191|2.842457|3.337884|5.771584|7.403509|9.824052|13.026853|7.843682|6.724042|4.461489|3.646381|2.914655|2.692477|2.955129|3.771701|4.004182|5.262117|7.979833|25.076082|36.858105| |2.561987|2.626598|2.273235|2.219648|2.468867|2.963515|3.096746|5.200597|4.455753|25.580604|8.189670|5.929662|4.174475|3.402172|2.793854|2.677588|3.042835|5.200468|6.486512|8.850701|8.071589|5.391084|4.743598|3.495118|2.974932|2.467548|2.308718|2.512481|3.084937|3.313058|4.221299|5.540344|15.508853|16.065930|73.516695| |3.243653|4.363315|4.982399|7.525498|12.632070|7.514860|4.984180|5.329832|4.030901|41.502304|4.332509|2.669402|2.512567|2.336116|2.144348|2.106051|2.245050|3.335845|3.001732|5.916682|2.433656|2.222979|1.909246|1.737934|1.762262|1.593287|1.444472|1.429031|1.550115|1.501231|1.600859|1.811977|3.422539|2.215000|4.059699|36.858105| |17.556479|8.861561|5.867391|4.277137|3.922140|4.589983|6.711745|8.827832|4.570166|25.998829|5.213771|4.115641|4.329481|5.064686|4.393128|3.572550|3.321959|4.838816|3.024506|4.962431|2.594304|2.315978|2.020620|1.813712|1.794654|1.613829|1.481812|1.489536|1.632506|1.607607|1.737283|1.962596|3.773932|2.446902|4.579627|3.005776|0.500000| |17.555220|8.858757|5.873568|4.279191|3.921148|4.585772|6.699743|8.807566|4.563151|25.933828|5.221970|4.086618|3.837131|4.209961|3.495036|2.914892|2.816156|4.250199|3.019462|4.920008|2.605489|2.269290|1.995367|1.768660|1.719502|1.542499|1.430188|1.454490|1.605246|1.605943|1.758705|1.982269|3.902128|2.550761|4.956024|3.005040|0.302915|0.500000| |17.574949|8.874103|7.215890|4.718775|3.916457|4.167577|5.564211|6.456442|3.619278|22.607005|4.148143|3.145731|3.142846|3.486485|3.144276|2.691467|2.547323|3.678104|2.518394|4.239259|2.192249|1.968765|1.747340|1.581427|1.561636|1.419571|1.315915|1.325119|1.442046|1.429806|1.541090|1.716080|3.303326|2.112344|4.000345|2.999953|0.300938|0.301017|0.500000| |6.960910|8.974923|17.702974|8.921455|5.627392|5.005565|5.691476|5.677158|3.435051|24.464573|3.792412|2.667960|2.617915|2.711155|2.499964|2.278419|2.238770|3.230024|2.395907|4.219459|2.047272|1.856155|1.639783|1.495377|1.492821|1.363111|1.258316|1.257797|1.360412|1.339278|1.433602|1.595299|3.045361|1.944649|3.651823|4.082596|0.151430|0.151719|0.220973|0.500000| |4.079831|5.623067|8.910594|17.704691|8.968995|5.704985|4.982259|4.983430|3.332751|27.408180|3.647482|2.423887|2.341878|2.306588|2.142608|2.038334|2.074929|3.008604|2.410000|4.445760|2.030546|1.857708|1.632120|1.495977|1.507074|1.378339|1.265700|1.257359|1.355272|1.324787|1.410802|1.572737|2.979254|1.901141|3.531871|6.965698|0.099312|0.099384|0.112875|0.217279|0.500000| |3.195854|3.156110|2.600431|2.450121|2.687980|3.346372|3.763466|7.032903|5.790325|27.942459|12.518644|17.722068|8.967199|6.100648|4.427445|4.083799|4.770820|9.331992|7.326566|8.930036|7.792842|5.597286|4.520315|3.479692|3.124986|2.577416|2.344972|2.472584|2.965388|2.998863|3.542627|4.556863|9.823308|7.667344|13.440849|2.382691|0.094344|0.095832|0.075529|0.064904|0.059817|0.500000| |4.441329|4.241969|3.271321|2.955312|3.187339|4.114814|5.121683|10.861980|7.436876|31.534774|12.532569|17.704056|8.863621|7.238192|4.753927|4.011081|4.316150|7.837203|5.809358|7.883027|5.019429|3.908931|3.248360|2.674453|2.500364|2.136203|1.954212|2.026442|2.341907|2.358617|2.696854|3.251677|6.776057|4.919438|9.732761|2.683533|0.130994|0.139568|0.099452|0.080492|0.070400|0.305135|0.500000| |4.749786|3.984524|3.109750|2.698734|2.751424|3.330847|4.206812|7.453589|4.607012|23.307155|6.604227|6.966917|8.906515|17.742784|8.881280|5.658484|5.050933|7.770939|3.727406|5.583312|3.438022|3.037324|2.658764|2.330078|2.248142|1.979842|1.819022|1.856574|2.080274|2.062632|2.265055|2.603006|5.042631|3.276791|6.001878|2.316100|0.162361|0.140199|0.109500|0.079873|0.065490|0.158792|0.220655|0.500000| |3.528169|3.076181|2.589279|2.298666|2.309733|2.650007|3.121542|4.899409|3.243878|18.484362|4.549920|4.086647|5.663004|8.907420|17.715575|8.893462|5.676598|6.756752|2.856206|4.521446|2.713914|2.589623|2.336150|2.157771|2.157348|1.953967|1.791134|1.788739|1.945081|1.883579|1.991375|2.224298|4.081807|2.516891|4.408520|2.006261|0.121351|0.095285|0.088567|0.068537|0.057420|0.102167|0.112458|0.213150|0.500000| |2.699363|2.567132|2.248273|2.095293|2.168148|2.461337|2.718732|4.190249|3.004696|18.061977|4.317748|3.592500|5.027100|5.653231|8.857337|17.737763|8.905018|7.757841|2.906658|4.724727|2.807978|2.853487|2.572258|2.466113|2.581340|2.356525|2.102890|2.038808|2.181104|2.032741|2.087641|2.337028|4.100241|2.481318|4.158450|1.951233|0.087721|0.071831|0.068398|0.058809|0.052954|0.092670|0.091017|0.123712|0.212091|0.500000| |2.540396|2.559529|2.245891|2.169295|2.347008|2.727860|2.885592|4.577494|3.587567|21.755296|5.484555|4.278839|5.902909|5.047255|5.679003|8.907173|17.702625|12.721807|3.962577|6.445139|3.862818|4.186463|3.563092|3.410330|3.735515|3.231786|2.716601|2.583951|2.823154|2.523086|2.579704|3.012197|5.118920|3.135533|4.996007|2.159457|0.079428|0.068447|0.063101|0.057232|0.054446|0.112205|0.099400|0.109183|0.124168|0.214067|0.500000| |2.217605|2.347375|2.092432|2.111141|2.404183|2.833692|2.792201|4.480130|4.032914|26.107397|7.051138|4.545190|4.409466|3.367101|3.077572|3.414551|4.512487|7.517524|7.328478|12.334845|9.193776|17.779403|8.703677|6.769782|6.903551|4.674511|3.704396|3.674145|4.531621|3.874877|4.132181|5.660930|8.933560|5.609611|7.663651|2.318245|0.064770|0.062083|0.054811|0.052379|0.053055|0.133957|0.101112|0.082298|0.072870|0.084010|0.132675|0.500000| |1.830041|1.910992|1.743773|1.762183|1.962743|2.219989|2.185628|3.358726|2.838397|19.163025|4.535742|3.143614|3.248378|2.699090|2.623495|3.003928|3.790659|5.462263|4.054518|7.204058|4.731929|6.976223|6.905895|8.797985|17.756293|9.059656|5.641220|4.945315|5.598257|4.135300|3.889347|4.632783|6.691904|3.719557|5.412480|1.926368|0.053582|0.050803|0.046225|0.044452|0.045152|0.092065|0.074217|0.066492|0.063872|0.078029|0.120625|0.251641|0.500000| |1.506482|1.557322|1.447862|1.463681|1.599150|1.755194|1.729476|2.580084|2.098583|14.466456|3.197515|2.279228|2.383631|2.105137|2.114685|2.408423|2.824828|3.814890|2.678940|4.802701|2.990324|3.778986|4.122897|5.619768|9.021077|17.719763|8.844784|5.665993|4.939247|3.606237|3.123549|3.286228|4.848803|2.602905|3.988366|1.586947|0.043971|0.041664|0.038746|0.037483|0.038113|0.066144|0.056118|0.052867|0.053198|0.065465|0.089730|0.117208|0.219286|0.500000| |1.322976|1.350699|1.259601|1.265346|1.365808|1.487493|1.479168|2.199672|1.760499|12.025014|2.679070|1.954058|2.002484|1.809734|1.807727|1.995115|2.247490|3.065005|2.201215|3.868327|2.511822|3.030431|3.578235|4.902565|5.640877|8.831274|17.726597|8.990977|5.614906|4.152230|3.288437|3.133526|4.565524|2.337607|3.631982|1.352346|0.038359|0.036963|0.034285|0.032898|0.033134|0.057766|0.049115|0.046384|0.046299|0.054387|0.068261|0.086255|0.124458|0.213778|0.500000| |1.340655|1.358444|1.258245|1.255900|1.352934|1.483343|1.488132|2.236481|1.788717|12.000561|2.770368|2.052146|2.044230|1.843523|1.801916|1.935885|2.164802|3.042664|2.277922|3.905908|2.711480|3.214833|4.144296|5.590132|4.941328|5.641359|8.992262|17.709367|8.858498|7.112346|4.730675|3.967696|5.540545|2.664698|4.110687|1.329544|0.038668|0.037952|0.034663|0.032872|0.032782|0.062371|0.051858|0.047855|0.046197|0.051855|0.063496|0.085343|0.107383|0.124219|0.215900|0.500000| |1.439026|1.450074|1.331253|1.320705|1.423227|1.575453|1.594379|2.427764|1.945341|12.791891|3.075084|2.310138|2.217077|1.985281|1.886740|1.971230|2.197331|3.198813|2.529710|4.217031|3.148914|3.585363|4.918559|5.583147|4.159511|3.954287|4.721141|7.108279|8.829164|17.716917|9.050256|5.668186|7.631077|3.344029|5.117668|1.386263|0.041264|0.041320|0.037022|0.034708|0.034294|0.072520|0.058685|0.052250|0.048259|0.051727|0.062332|0.088477|0.095697|0.090071|0.111963|0.217178|0.500000| |1.647203|1.655159|1.500423|1.479411|1.599929|1.797574|1.836685|2.849580|2.298131|14.717594|3.736597|2.842223|2.578379|2.273354|2.079703|2.108707|2.353643|3.580151|3.073908|4.931448|4.029959|4.202444|5.622679|4.884496|3.583336|3.123018|3.281422|4.141453|5.580407|8.939159|17.753993|8.878503|13.410734|4.916261|7.463322|1.540370|0.046900|0.048090|0.041984|0.038902|0.038090|0.093167|0.072572|0.060783|0.052838|0.054007|0.064530|0.096217|0.088922|0.073922|0.078835|0.111674|0.214722|0.500000| |3.003282|3.917321|4.277098|5.867535|8.843812|6.672349|4.566917|5.124416|4.003769|42.292075|4.385012|2.664171|2.445563|2.247507|2.043269|2.005405|2.155144|3.241071|3.100231|6.193017|2.516093|2.277952|1.959113|1.771948|1.781923|1.605911|1.460883|1.453038|1.583001|1.541197|1.652041|1.872099|3.561440|2.312462|4.270732|17.535732|0.077028|0.079622|0.076844|0.099363|0.151654|0.066871|0.074397|0.062102|0.052949|0.051455|0.057672|0.065362|0.053863|0.044191|0.037911|0.037587|0.039512|0.044284|0.500000| |3.003529|3.917570|4.277379|5.867391|8.842996|6.669834|4.566531|5.122443|4.000945|42.409060|4.372914|2.669152|2.557349|2.352218|2.184044|2.184725|2.356402|3.477102|3.099762|6.262958|2.502172|2.321850|1.980566|1.815238|1.863913|1.685242|1.514684|1.486637|1.607534|1.541191|1.632594|1.853372|3.459073|2.231241|4.017553|17.533900|0.079649|0.076997|0.076869|0.099369|0.151637|0.066286|0.072938|0.063683|0.056379|0.056427|0.063746|0.068417|0.057142|0.046929|0.039389|0.038250|0.039428|0.043309|0.302222|0.500000| |2.999603|3.915449|4.719361|7.216734|8.866616|5.559501|4.152406|4.506774|3.320378|31.232045|3.689046|2.342162|2.231222|2.111464|1.963420|1.926064|2.025552|2.962732|2.565050|4.978099|2.138154|1.974352|1.722709|1.583645|1.607845|1.468427|1.339589|1.323888|1.425712|1.383386|1.467644|1.642948|3.088627|1.970847|3.612925|17.585960|0.076888|0.076890|0.079373|0.112929|0.221115|0.058687|0.065828|0.058473|0.051644|0.050096|0.054325|0.057028|0.048492|0.040751|0.035034|0.034381|0.035700|0.039375|0.301547|0.301558|0.500000|
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