Version2.0 2020-01-23T07:50:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2ccc(c(c2)O)c3nc4cc(cc(c4o3)C)C C14275048 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2ccc(c(c2)O)c3nc4cc(cc(c4o3)C)C C01[X(C25H22N4O6S1)] 168 C1 588 CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc1ccc(c(c1)O)c1nc2c(o1)c(C)cc(c2)C CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc1ccc(c(c1)O)c1nc2c(o1)c(C)cc(c2)C CCOc1ccc(cc1[N+]([O-])=O)C(=O)NC(=S)Nc2ccc(c(O)c2)c3oc4c(C)cc(C)cc4n3 InChIKey=QFIKDOBDUZGIPF-UHFFFAOYSA-N InChI=1S/C25H22N4O6S/c1-4-34-21-8-5-15(11-19(21)29(32)33)23(31)28-25(36)26-16-6-7-17(20(30)12-16)24-27-18-10-13(2)9-14(3)22(18)35-24/h5-12,30H,4H2,1-3H3,(H2,26,28,31,36) InChI=1/C25H22N4O6S/c1-4-34-21-8-5-15(11-19(21)29(32)33)23(31)28-25(36)26-16-6-7-17(20(30)12-16)24-27-18-10-13(2)9-14(3)22(18)35-24/h5-12,30H,4H2,1-3H3,(H2,26,28,31,36)/f/h26,28H CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2ccc(c(c2)O)c3nc4cc(cc(c4o3)C)C C01[X(C25H22N4O6S1)] 168 C01 588 CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc1ccc(c(c1)O)c1nc2c(o1)c(C)cc(c2)C CCOc1ccc(cc1N(O)O)C(=O)NC(=S)Nc1ccc(c(c1)O)[C@@H]1Nc2c(O1)c(C)cc(c2)C CCOc1ccc(cc1N(O)O)C(=O)NC(=S)Nc2ccc([C@@H]3Nc4cc(C)cc(C)c4O3)c(O)c2 InChIKey=ODXFBEUWIZRTNF-XMMPIXPASA-N InChI=1S/C25H26N4O6S/c1-4-34-21-8-5-15(11-19(21)29(32)33)23(31)28-25(36)26-16-6-7-17(20(30)12-16)24-27-18-10-13(2)9-14(3)22(18)35-24/h5-12,24,27,30,32-33H,4H2,1-3H3,(H2,26,28,31,36)/t24-/m1/s1 InChI=1/C25H26N4O6S/c1-4-34-21-8-5-15(11-19(21)29(32)33)23(31)28-25(36)26-16-6-7-17(20(30)12-16)24-27-18-10-13(2)9-14(3)22(18)35-24/h5-12,24,27,30,32-33H,4H2,1-3H3,(H2,26,28,31,36)/t24-/m1/s1/f/h26,28H 3537.2927485154 -2023.9033306 1-A 43702.3399 132 456 588 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|3.307238|3.646974|8.854213|5.498459|4.139224|3.931393|4.645931|6.976407|8.416727|21.697688|73.516695| |4.434772|4.779699|12.581315|6.678385|4.546691|3.906273|4.158099|5.610196|8.377077|21.788319|15.998432|73.516695| |2.408715|2.913333|6.016871|4.419753|4.999441|7.489979|12.741815|7.712242|5.088011|5.313864|6.734018|5.813335|36.858105| |2.210286|2.599232|5.384651|3.800859|4.019728|5.322946|8.103376|6.759259|4.555758|5.117688|6.859858|5.544082|16.067563|73.516695| |2.228126|2.682505|5.300272|3.749296|4.457919|6.552736|7.851793|5.225871|3.980516|4.303710|5.364340|4.938192|13.663294|14.880645|53.358707| |1.928937|2.265556|4.374097|2.960101|3.422159|4.547268|5.077108|3.863089|3.108575|3.535343|4.501577|4.126794|7.617520|11.549082|18.667899|36.858105| |1.774355|2.051579|3.942051|2.611921|2.943246|3.726103|4.149615|3.364246|2.757334|3.219909|4.208654|3.740862|5.853071|10.489388|9.674204|11.617767|388.023441| |1.816072|2.112445|4.013458|2.659083|3.055873|3.872175|4.104842|3.272267|2.742818|3.179881|4.007459|3.801008|5.370691|8.321228|11.549888|14.027261|50.651335|53.358707| |1.610561|1.841489|3.448341|2.226563|2.514796|3.037823|3.154088|2.637119|2.278660|2.710766|3.444096|3.280581|3.892245|6.405016|7.154681|7.641739|42.346794|18.289798|36.858105| |1.494762|1.686793|3.162793|2.016371|2.224718|2.616256|2.748801|2.382912|2.081653|2.527915|3.224964|3.089077|3.309429|5.615167|5.665448|5.362001|31.829379|10.754673|13.662405|36.858105| |1.358315|1.516372|2.816001|1.768415|1.935976|2.224823|2.305424|2.037173|1.812687|2.230074|2.855144|2.745696|2.693131|4.632037|4.410698|3.997729|25.974205|7.070746|7.984878|13.870825|36.858105| |1.316291|1.467581|2.700533|1.686802|1.857982|2.122323|2.162887|1.906109|1.710719|2.101757|2.691979|2.588106|2.495825|4.280416|4.059236|3.682850|25.246676|6.185129|6.861715|7.892964|13.651055|36.858105| |1.394843|1.567981|2.875493|1.806712|2.020241|2.333461|2.348454|2.032023|1.817681|2.206179|2.819002|2.700901|2.724266|4.608660|4.523951|4.232787|29.678001|7.003570|7.944976|6.831217|7.904033|13.585827|36.858105| |1.546931|1.762766|3.255367|2.079222|2.362840|2.808790|2.832651|2.381270|2.094486|2.498469|3.179063|3.031748|3.381256|5.590900|5.947583|6.024190|39.723127|10.665892|13.844957|7.906307|6.882978|7.885070|13.688634|36.858105| |1.342165|1.502159|2.729520|1.699895|1.900946|2.164981|2.148113|1.871806|1.694844|2.064227|2.640253|2.533092|2.439068|4.136387|3.942272|3.548996|26.035273|5.461615|5.317780|4.627989|5.217000|7.914927|14.331012|8.221667|73.516695| |1.199462|1.323946|2.422482|1.495283|1.630944|1.829287|1.855931|1.663598|1.512546|1.879736|2.414170|2.329328|2.097841|3.631654|3.305684|2.880782|20.258628|4.588322|4.497793|5.085278|7.682966|13.055559|7.669463|5.073019|11.758015|36.858105| |1.152840|1.268283|2.306099|1.415178|1.544092|1.717880|1.727334|1.553021|1.422764|1.771417|2.276469|2.198203|1.929888|3.340875|3.005653|2.584009|18.582525|3.985608|3.730558|3.922194|5.171899|7.777973|6.477537|4.399676|12.420889|14.891639|53.358707| |1.068477|1.166540|2.118813|1.290923|1.395443|1.535981|1.547789|1.409170|1.299841|1.633189|2.102929|2.036475|1.711939|2.982729|2.621070|2.205203|15.821436|3.355299|3.017392|3.251055|4.178648|5.362369|4.446726|3.366172|8.246551|8.990787|18.646648|36.858105| |1.002406|1.088414|1.968663|1.191570|1.283003|1.399352|1.404424|1.287394|1.196248|1.510345|1.946910|1.888640|1.536926|2.683241|2.323314|1.924966|13.918442|2.872227|2.499935|2.633611|3.204689|3.895191|3.482815|2.776589|6.706604|5.462665|10.223909|13.716965|36.858105| |0.944742|1.020420|1.846539|1.112815|1.189944|1.289938|1.298413|1.200277|1.119629|1.422882|1.836604|1.785456|1.413284|2.477233|2.116077|1.732602|12.461753|2.573067|2.199467|2.349217|2.817284|3.235731|2.864997|2.372824|5.326552|4.299160|6.966784|8.036189|13.777319|36.858105| |0.943133|1.017757|1.848338|1.114614|1.187241|1.287668|1.303497|1.209243|1.126318|1.435557|1.853879|1.803768|1.421606|2.498294|2.126232|1.737222|12.373018|2.597992|2.220546|2.436033|2.954976|3.264006|2.784898|2.334546|4.965708|4.319089|6.334057|6.978454|7.886258|13.549429|36.858105| |0.996169|1.079101|1.967848|1.192600|1.272178|1.388680|1.412607|1.306006|1.209447|1.537497|1.984182|1.928554|1.552835|2.728134|2.340502|1.928124|13.604518|2.927246|2.546108|2.882094|3.633276|3.948632|3.183613|2.637735|5.458971|5.442961|7.263022|7.808979|6.660617|7.753845|13.756293|36.858105| |1.063299|1.159184|2.114882|1.289280|1.386119|1.526025|1.549771|1.418046|1.305580|1.646751|2.121746|2.056915|1.718470|3.005324|2.626115|2.201133|15.554334|3.386059|3.044336|3.452598|4.594018|5.396993|4.120478|3.232069|7.020304|8.883006|11.599443|13.860114|7.944337|6.990449|8.200531|13.776908|36.858105| |1.141263|1.251801|2.295239|1.409877|1.521909|1.693162|1.729067|1.570021|1.433024|1.797312|2.312482|2.237411|1.941671|3.386857|3.012114|2.568028|17.873256|4.059945|3.802980|4.559821|6.792783|7.926061|5.171378|3.952761|8.033278|14.225548|11.744535|8.631869|5.404152|4.680543|5.229777|7.703245|13.948721|73.516695| |0.985441|1.064701|1.948772|1.179894|1.250609|1.362216|1.394477|1.298232|1.202533|1.536774|1.985001|1.932531|1.531156|2.700259|2.293834|1.872371|13.061941|2.846372|2.437617|2.827986|3.497618|3.520942|2.833499|2.437904|4.712488|4.404336|5.464299|4.988056|4.362822|4.943916|7.476148|12.645279|7.525329|11.139764|36.858105| |0.886518|0.952938|1.718860|1.030259|1.097859|1.181555|1.185867|1.102208|1.034244|1.319722|1.704946|1.659960|1.280241|2.246818|1.899100|1.538058|11.108365|2.254711|1.888676|1.986090|2.307933|2.600594|2.386162|2.032275|4.489661|3.239541|5.140380|5.047880|7.565477|12.596280|7.568045|4.990253|4.496456|6.067237|3.763854|36.858105| |17.591457|8.873551|12.985010|4.920965|4.034128|3.146790|2.862474|3.131172|4.006363|5.555141|5.960834|8.617854|2.339151|3.835078|2.946830|1.874909|12.184638|2.421466|1.579192|1.478400|1.343112|1.293913|1.361346|1.505749|2.317906|1.180449|1.539281|1.051330|0.985572|0.931650|0.933309|0.987281|1.050828|2.006615|0.980815|0.873795|0.500000| |17.587825|8.869642|12.951153|4.903967|4.032852|3.148811|2.865939|3.137549|3.999683|5.515490|6.155390|7.910193|2.345299|3.884198|2.915047|1.865734|12.383953|2.370506|1.549457|1.438616|1.310360|1.272197|1.348375|1.492133|2.312327|1.161810|1.522667|1.038088|0.975687|0.920192|0.917939|0.968035|1.032178|1.965809|0.957261|0.864920|0.301046|0.500000| |17.559182|8.898546|10.249510|4.248507|3.845610|3.006936|2.645302|2.766470|3.374666|4.424718|4.957925|6.313791|2.194855|3.581355|2.814573|1.813683|11.908649|2.343695|1.541352|1.431551|1.309222|1.275448|1.352680|1.491805|2.326988|1.167378|1.533351|1.045740|0.984177|0.927864|0.924326|0.973445|1.038064|1.973617|0.961000|0.872890|0.300149|0.300389|0.500000| |8.837812|17.567703|16.523345|7.100887|6.781438|4.606456|3.736879|3.786777|4.760539|5.533536|5.840910|7.675767|2.915918|4.553602|3.752235|2.322187|14.682700|2.993691|1.914166|1.754574|1.574415|1.520571|1.622935|1.827002|2.755850|1.369018|1.781305|1.202497|1.119733|1.049194|1.047443|1.112482|1.196256|2.301124|1.098119|0.978025|0.212118|0.173363|0.212488|0.500000| |8.834952|17.566926|16.513152|7.070331|6.788091|4.618653|3.749627|3.804277|4.759434|5.504497|6.033738|7.174089|2.930811|4.641256|3.689861|2.306122|15.044555|2.900093|1.862451|1.689591|1.522690|1.485924|1.601385|1.803270|2.746891|1.340368|1.755899|1.182914|1.105387|1.032986|1.025941|1.085272|1.169089|2.240476|1.065481|0.965684|0.173379|0.212264|0.212184|0.300346|0.500000| |4.695590|7.471848|12.635122|8.897675|17.788237|8.974043|5.641433|4.960508|5.654774|5.607992|6.114361|6.880378|4.084730|5.985895|5.276437|3.113039|19.268023|3.877537|2.394963|2.118067|1.865020|1.808736|1.975017|2.290672|3.339731|1.597491|2.072586|1.377046|1.271206|1.177958|1.170914|1.249644|1.361263|2.643627|1.223763|1.089977|0.115410|0.115575|0.118261|0.226765|0.228226|0.500000| |2.995446|3.927143|7.513496|5.654026|9.011592|17.723291|8.897065|5.660276|4.993489|4.918871|5.742058|5.709419|6.851497|8.681434|9.771469|5.091252|28.928785|5.926725|3.380915|2.824727|2.394033|2.309346|2.589513|3.176932|4.280495|1.971824|2.525406|1.642479|1.491358|1.364882|1.356208|1.463319|1.620778|3.205941|1.424967|1.246521|0.077961|0.078123|0.077026|0.114147|0.114746|0.219389|0.500000| |2.804793|3.313668|7.595391|5.615452|4.959165|5.668938|8.910834|17.775782|8.982277|9.992839|13.647920|9.295094|7.183516|13.296141|6.560021|3.734310|23.771901|4.300616|2.577901|2.366643|2.026186|1.882460|1.986563|2.309810|3.240390|1.647575|2.086803|1.396695|1.275454|1.192994|1.206202|1.304819|1.412252|2.781358|1.303016|1.095087|0.077399|0.077674|0.068172|0.088008|0.088540|0.107745|0.124196|0.500000| |2.342192|2.855005|5.569301|3.950738|4.881599|7.247343|7.548135|5.037242|4.026776|4.300873|5.213581|5.034582|9.336150|10.938350|26.036667|9.380384|38.666933|10.962767|5.083923|4.081973|3.193834|2.936508|3.257403|4.244539|5.058104|2.399787|2.971450|1.907762|1.692693|1.543569|1.551856|1.707632|1.913111|3.896637|1.675349|1.386197|0.063373|0.061620|0.060570|0.083375|0.079544|0.119482|0.234325|0.123906|0.500000| |1.872225|2.180065|4.160246|2.762166|3.154866|3.968016|4.221396|3.397965|2.857002|3.312652|4.130656|3.990202|5.324433|8.089826|11.084812|9.526399|38.573999|26.005526|9.337239|7.370060|4.867637|4.088087|4.357112|5.939034|6.172577|3.126778|3.683502|2.325252|2.000355|1.813330|1.847835|2.086984|2.381786|5.065150|2.059677|1.593382|0.051362|0.049538|0.049172|0.063659|0.060304|0.081235|0.121249|0.090876|0.243033|0.500000| |1.519083|1.711133|3.236768|2.067580|2.254188|2.645394|2.832521|2.486531|2.160684|2.639047|3.367865|3.229512|3.416366|5.845119|5.735795|5.137466|29.510485|9.877251|8.870772|17.728904|8.938323|5.622590|4.931387|5.634765|6.524922|4.132724|4.477620|2.849350|2.359760|2.152937|2.261923|2.668584|3.084141|7.038603|2.702561|1.840442|0.042004|0.040575|0.040226|0.049477|0.047200|0.059034|0.077799|0.069294|0.115167|0.215385|0.500000| |1.289079|1.428038|2.652874|1.653729|1.789234|2.029693|2.111445|1.898061|1.701159|2.116638|2.716127|2.620851|2.433123|4.229118|3.875970|3.379059|22.158517|5.724436|5.667506|8.979836|17.753690|8.932974|5.637586|4.960029|7.476579|7.119558|6.556205|4.207653|3.227199|2.921700|3.178531|4.061101|5.007137|13.820605|4.100882|2.371700|0.035567|0.034568|0.034532|0.041167|0.039647|0.047877|0.059878|0.052786|0.078253|0.114333|0.215751|0.500000| |1.617620|1.856197|3.411070|2.186284|2.522402|3.021573|2.988088|2.473545|2.179224|2.573204|3.267339|3.108499|3.539452|5.764073|6.242831|6.245738|43.269486|9.667597|8.903424|5.623203|4.962735|5.640153|8.975278|17.786694|13.479079|4.137552|5.214186|2.999994|2.556925|2.191288|2.127551|2.350991|2.824103|5.878347|2.168207|1.911494|0.043403|0.043386|0.043395|0.053307|0.053288|0.068379|0.097181|0.065870|0.123243|0.149271|0.123754|0.107738|0.500000| |1.259673|1.399462|2.538287|1.569162|1.738507|1.956764|1.946504|1.718572|1.566512|1.924833|2.466913|2.372725|2.188927|3.744300|3.472648|3.055477|22.403176|4.671523|4.440162|4.157370|4.956973|7.731503|10.040505|6.068594|35.363296|7.917041|13.598171|5.873892|4.636252|3.505162|3.189680|3.484916|4.637149|9.096632|2.901858|2.889644|0.034076|0.033945|0.034196|0.040090|0.039883|0.047795|0.059783|0.046693|0.069810|0.084799|0.093749|0.116130|0.153080|0.500000| |0.999669|1.085352|1.956675|1.182516|1.276128|1.389060|1.387081|1.269758|1.182726|1.491226|1.921815|1.863711|1.512308|2.635560|2.281682|1.886275|13.753652|2.786247|2.402747|2.467658|2.927162|3.584169|3.379624|2.716231|6.814005|4.724193|9.047569|8.873206|17.734907|8.859429|5.601470|4.842184|5.646271|7.779839|3.501564|6.933773|0.027226|0.027053|0.027318|0.030979|0.030728|0.035244|0.041239|0.034846|0.046165|0.053612|0.061297|0.079996|0.070901|0.131840|0.500000| |0.899933|0.967273|1.756067|1.055148|1.118713|1.207331|1.223175|1.141467|1.067014|1.366330|1.766144|1.721180|1.327255|2.337789|1.970320|1.595246|11.346240|2.369923|1.994560|2.184047|2.590944|2.786178|2.415369|2.072894|4.289610|3.505084|5.016397|5.005013|5.640848|8.910318|17.694563|8.988135|5.759469|7.426318|6.938345|7.110057|0.024779|0.024349|0.024515|0.027631|0.027041|0.030652|0.035164|0.031680|0.039977|0.047117|0.057167|0.077742|0.052889|0.075070|0.123738|0.500000| |0.998329|1.079496|1.985519|1.205487|1.274444|1.393489|1.437913|1.340936|1.235942|1.581603|2.050256|1.983244|1.590609|2.825440|2.376318|1.950119|13.685951|2.954745|2.533215|2.981233|3.690083|3.611494|2.879917|2.499519|4.712560|4.386430|5.271584|4.575568|3.922327|4.253544|5.846803|8.862281|6.676178|11.099671|17.553861|3.329055|0.027616|0.026985|0.026965|0.030854|0.029987|0.034474|0.040361|0.037577|0.047870|0.059274|0.079861|0.122850|0.061406|0.079703|0.089548|0.151287|0.500000| 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