Version2.1 2020-12-27T03:29:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)C[C@H](C2)c5cccc(c5)Cl)N C12412765 RHF 6-31G(d) (6D,7F) CCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)C[C@H](C2)c5cccc(c5)Cl)N C01[X(C25H21Cl1N2O5)] 156 C1 541 CCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)C[C@H](C2)c1cccc(c1)Cl CCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)C[C@H](C2)c1cccc(c1)Cl CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C2)c3cccc(Cl)c3)[C@@]14C(=O)Nc5ccccc45 InChIKey=YLPBOKVDGCPPPI-DLUDVSRJSA-N InChI=1S/C25H21ClN2O5/c1-2-32-23(30)21-22(27)33-19-12-14(13-6-5-7-15(26)10-13)11-18(29)20(19)25(21)16-8-3-4-9-17(16)28-24(25)31/h3-10,14H,2,11-12,27H2,1H3,(H,28,31)/t14-,25-/m1/s1 InChI=1/C25H21ClN2O5/c1-2-32-23(30)21-22(27)33-19-12-14(13-6-5-7-15(26)10-13)11-18(29)20(19)25(21)16-8-3-4-9-17(16)28-24(25)31/h3-10,14H,2,11-12,27H2,1H3,(H,28,31)/t14-,25-/m1/s1/f/h28H CCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)C[C@H](C2)c5cccc(c5)Cl)N C01[X(C25H21Cl1N2O5)] 156 C01 541 CCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)C[C@H](C2)c1cccc(c1)Cl CCOC(=O)C1=[C]([NH2])OC2=C([C@]31C(=O)N[C]1[C]3[CH][CH][CH][CH]1)C(=O)C[C@H](C2)[C]1[CH][CH][CH][C]([CH]1)Cl CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C2)[C]3[CH][CH][CH][C](Cl)[CH]3)[C@]14[C]5[CH][CH][CH][CH][C]5NC4=O InChIKey=YLPBOKVDGCPPPI-DLUDVSRJSA-N InChI=1S/C25H21ClN2O5/c1-2-32-23(30)21-22(27)33-19-12-14(13-6-5-7-15(26)10-13)11-18(29)20(19)25(21)16-8-3-4-9-17(16)28-24(25)31/h3-10,14H,2,11-12,27H2,1H3,(H,28,31)/t14-,25-/m1/s1 InChI=1/C25H21ClN2O5/c1-2-32-23(30)21-22(27)33-19-12-14(13-6-5-7-15(26)10-13)11-18(29)20(19)25(21)16-8-3-4-9-17(16)28-24(25)31/h3-10,14H,2,11-12,27H2,1H3,(H,28,31)/t14-,25-/m1/s1/f/h28H 3519.0962688775 -1901.6769559 1-A 18461.7489 121 420 541 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|2.245162|2.452861|5.331047|3.337581|5.232111|4.487328|5.260249|14.469230|12.688238|7.532082|4.852216|3.895229|3.644696|2.934771|2.611426|2.693214|3.210212|4.395981|3.902593|6.730971|6.507729|8.227936|7.634028|12.441464|0.249478|36.858105| |1.737852|1.871044|3.852448|2.372267|3.918491|2.892835|3.113692|6.961036|4.931235|4.328001|3.217530|2.836671|2.699692|2.347150|2.172324|2.238409|2.537206|3.510400|2.916356|5.171122|4.897604|7.016830|7.477835|12.538376|0.250354|7.509911|36.858105| |1.622269|1.732219|3.516703|2.139555|3.562197|2.540266|2.716891|5.855275|3.915837|3.528112|2.770642|2.441321|2.301227|2.035618|1.918955|1.995876|2.242733|3.165533|2.617714|4.777896|3.918122|5.954062|5.273207|7.555487|0.207887|5.326449|13.722572|36.858105| |1.465115|1.547755|3.099516|1.861044|3.117046|2.161018|2.306576|4.847606|3.108328|2.836839|2.320025|2.097934|2.012745|1.814242|1.715400|1.765539|1.945894|2.719461|2.202035|3.997855|3.104836|4.886589|3.984483|5.009009|0.134638|4.012519|7.894985|13.743325|36.858105| |1.407784|1.481425|2.957860|1.768782|2.963835|2.045580|2.186720|4.580415|2.905947|2.652976|2.188849|2.023195|1.982671|1.802569|1.690673|1.713611|1.865924|2.559041|2.043992|3.644552|2.891269|4.568229|3.715464|4.409376|0.111405|3.728239|6.800961|7.922668|13.779286|36.858105| |1.481910|1.566168|3.151166|1.894855|3.161571|2.218682|2.380712|5.062617|3.262461|2.951988|2.392631|2.233504|2.222403|2.009322|1.857221|1.860887|2.026921|2.733318|2.179082|3.814134|3.230934|5.006293|4.304210|5.007895|0.117178|4.301518|7.929700|6.933875|8.014300|13.769465|36.858105| |1.644146|1.756954|3.589833|2.189445|3.626125|2.632480|2.836979|6.236443|4.229289|3.750655|2.893311|2.660703|2.629992|2.323310|2.123550|2.135818|2.367665|3.184257|2.576062|4.466477|4.172780|6.165248|6.071100|7.505043|0.155804|6.042932|13.682963|7.970951|6.891534|7.899614|13.797813|36.858105| |1.381249|1.449617|2.887243|1.720815|2.884616|1.980817|2.114703|4.385604|2.737067|2.516916|2.112685|2.031513|2.075298|1.914845|1.760753|1.730954|1.848087|2.447987|1.914525|3.309839|2.706105|4.301200|3.394347|3.639438|0.086982|3.383488|4.759677|4.241140|4.780391|7.040253|10.920913|7.052019|448.794386| |4.507894|4.789040|12.707115|6.317886|8.051614|7.793227|14.089646|15.523251|5.495877|4.655384|4.994836|3.988192|3.764251|2.998403|2.642444|2.710958|3.237726|4.401477|3.923884|6.717316|3.421703|5.315993|3.032121|3.269375|0.089761|4.245860|2.723117|2.434052|2.117324|2.022594|2.181380|2.530330|15.817903|53.358707| |17.559019|8.838217|12.833849|4.875138|7.499410|3.935036|3.968780|5.632125|2.686017|2.627818|3.035551|2.734978|2.569644|2.282439|2.163247|2.257522|2.532593|3.548484|2.888006|5.150850|2.197641|3.722575|1.955807|2.017457|0.057190|2.294963|1.774168|1.668574|1.505223|1.437878|1.504452|1.666358|11.183572|6.444770|0.500000| |17.563883|8.840787|12.867937|4.881171|7.503838|3.936285|3.954717|5.596149|2.664917|2.615389|3.043099|2.875122|2.818729|2.523845|2.340982|2.369923|2.609850|3.497427|2.772054|4.738747|2.185525|3.699977|1.947402|1.978436|0.054944|2.270696|1.745757|1.618965|1.467337|1.420472|1.504363|1.668229|11.340545|6.451812|0.300244|0.500000| |17.559740|8.897720|10.207892|4.267542|7.175578|3.347719|3.210974|4.680048|2.316437|2.327486|2.722299|2.587633|2.475859|2.273971|2.186889|2.261327|2.458974|3.378960|2.627414|4.580965|1.994993|3.446263|1.772888|1.788798|0.050335|1.996169|1.586317|1.490551|1.355693|1.304928|1.368196|1.506375|10.291483|4.882358|0.301201|0.301024|0.500000| |8.811372|17.634623|16.522767|7.269631|13.153279|4.770954|4.095516|5.681348|2.861729|3.000783|3.775328|3.455001|3.076669|2.743545|2.696450|2.939192|3.356472|4.838164|3.840284|6.714696|2.514393|4.398521|2.142448|2.131770|0.060901|2.359713|1.833881|1.714010|1.529604|1.453857|1.525558|1.707044|11.270742|5.666016|0.211199|0.172897|0.211406|0.500000| |8.814542|17.634892|16.529555|7.266979|13.151222|4.762126|4.071563|5.635226|2.832273|2.978172|3.783428|3.743436|3.525114|3.188812|3.061396|3.196801|3.537753|4.707635|3.576817|5.869035|2.493587|4.357315|2.129291|2.084004|0.058168|2.330670|1.801089|1.659338|1.489025|1.434902|1.524213|1.707482|11.421412|5.659009|0.172896|0.210981|0.211780|0.302498|0.500000| |2.796397|3.274067|7.089261|4.797162|7.867919|5.850691|5.196441|8.776139|5.128228|5.804057|6.516277|8.939174|17.694266|8.864165|5.636020|4.911255|5.642813|5.890733|4.429161|6.331844|4.747274|7.734246|3.905973|3.434736|0.086763|3.988561|2.828928|2.379031|2.084167|2.071293|2.350027|2.799223|17.732912|5.707025|0.072799|0.081159|0.069019|0.082587|0.095192|0.500000| |2.322292|2.677631|5.254477|3.398986|6.185798|3.572829|3.165922|5.361768|3.160007|3.580870|3.998136|5.666625|8.877813|17.721758|8.925974|5.618646|4.976106|4.986732|3.337457|4.915699|3.406044|6.155890|2.945812|2.542487|0.065557|2.719864|2.217313|1.925848|1.737970|1.747297|1.957100|2.238190|15.263001|3.789541|0.059554|0.066887|0.059799|0.069124|0.081230|0.213798|0.500000| |2.135237|2.505016|4.704142|3.090590|6.087301|3.078386|2.633177|4.413600|2.644303|3.100682|3.572721|4.975069|5.640533|8.945468|17.710233|8.927357|5.694857|5.627814|3.385829|4.997073|3.110611|6.099699|2.635352|2.250637|0.059924|2.297376|1.970891|1.758403|1.590856|1.576541|1.724909|1.944556|13.285990|3.156844|0.054868|0.059518|0.056257|0.067382|0.076493|0.124010|0.215780|0.500000| |2.251617|2.729080|5.111284|3.516553|7.431291|3.431617|2.798605|4.627922|2.823229|3.470382|4.219422|5.612016|4.913171|5.612823|8.848723|17.719378|8.893501|9.226016|4.629075|6.658008|3.540761|7.468686|2.835395|2.411333|0.066414|2.401382|2.062541|1.868368|1.664899|1.611277|1.731748|1.963412|12.950037|3.275336|0.058578|0.060684|0.059296|0.076714|0.081564|0.106817|0.123693|0.214482|0.500000| |2.526891|3.144548|6.090533|4.435533|9.609140|4.396474|3.414949|5.574593|3.459743|4.457016|5.752149|5.904604|4.268289|3.925726|4.539605|6.704699|8.962134|26.091263|9.241640|13.040898|4.431936|9.588978|3.309327|2.887064|0.083731|2.837742|2.371108|2.179448|1.890282|1.773523|1.873605|2.151919|13.508203|3.849960|0.067738|0.065925|0.065355|0.092899|0.088357|0.098852|0.089338|0.106738|0.190651|0.500000| |1.791263|1.996922|4.087837|2.645030|4.546204|3.217303|3.147736|6.539291|4.970045|5.547670|4.042666|3.704934|3.370479|2.950772|2.817569|2.999044|3.442234|4.780448|3.831506|6.509065|9.014196|13.645846|17.610880|8.749028|0.213086|5.515659|6.808455|5.315464|4.091786|3.761056|4.207914|5.561246|26.571324|3.563353|0.049896|0.049398|0.045659|0.055016|0.054306|0.092170|0.074705|0.069869|0.076569|0.089229|0.500000| |1.899025|2.110767|4.390148|2.832676|4.760708|3.547681|3.564649|7.691045|6.034716|6.367845|4.409177|4.186730|4.071592|3.450961|3.102290|3.143007|3.595243|4.660896|3.732303|6.043694|9.009938|11.754695|17.508083|8.790429|0.174262|6.892812|6.734685|4.661485|3.752263|3.713167|4.554722|6.552124|30.138714|3.995197|0.052478|0.053227|0.048023|0.056923|0.057816|0.117102|0.088695|0.076023|0.077503|0.084185|0.302461|0.500000| |2.159109|2.333499|5.022134|3.094554|4.870545|4.051809|4.758609|12.433396|9.016317|6.142295|4.300876|3.703017|3.667592|2.981596|2.596070|2.601963|3.023622|3.998716|3.411675|5.744552|5.513968|7.315644|6.655000|8.759287|0.174375|17.525381|6.931179|4.808188|3.862723|3.813142|4.663477|6.691081|30.544962|5.461664|0.060765|0.061540|0.053506|0.061604|0.062331|0.115559|0.078461|0.063876|0.064170|0.071946|0.137470|0.195804|0.500000| |2.258650|2.421736|5.244739|3.180570|4.938031|4.156075|5.102714|13.904410|9.033478|5.780407|4.187272|3.352991|3.136482|2.577458|2.321450|2.401069|2.832028|3.948154|3.514190|6.292585|4.949086|6.759064|5.539330|8.795298|0.219801|17.573662|6.715684|5.363174|4.091918|3.713288|4.098516|5.359116|25.821445|5.965492|0.065165|0.063374|0.055682|0.064862|0.063033|0.094894|0.066922|0.057351|0.060252|0.071959|0.123262|0.139433|0.304101|0.500000| |1.660852|1.778450|3.606804|2.198761|3.669374|2.599993|2.760535|5.870581|3.903708|3.568051|2.832289|2.448301|2.262415|1.996958|1.902373|2.007384|2.275018|3.281991|2.748395|5.146589|3.929473|6.050578|4.972109|7.025131|0.232084|5.034439|8.918434|17.714639|8.936957|5.647863|4.983372|5.656792|27.470339|3.356808|0.047720|0.045668|0.042395|0.049302|0.047024|0.064266|0.052040|0.048323|0.052496|0.063191|0.141324|0.116631|0.119798|0.145169|0.500000| |1.394428|1.466610|2.912082|1.738060|2.924894|1.990164|2.113082|4.357471|2.739293|2.530515|2.118717|1.918076|1.832393|1.664081|1.587266|1.640777|1.800201|2.536301|2.045625|3.754852|2.742332|4.407484|3.367071|4.091255|0.115317|3.392035|5.630924|8.920430|17.722447|8.946901|5.680586|4.962026|31.630900|2.667827|0.039924|0.038652|0.035999|0.040464|0.039122|0.052369|0.044287|0.041086|0.043314|0.049429|0.097213|0.087455|0.089782|0.097775|0.215974|0.500000| |1.310297|1.370750|2.712767|1.610765|2.710510|1.837524|1.956883|4.028216|2.504352|2.309598|1.949650|1.820892|1.794578|1.650041|1.554388|1.569734|1.692520|2.316896|1.833439|3.271089|2.493038|4.012602|3.089803|3.532049|0.091185|3.098897|4.917173|5.631043|8.882322|17.751422|8.916423|5.635040|53.797208|2.494056|0.037161|0.036756|0.033900|0.037390|0.036954|0.051967|0.044699|0.040562|0.041226|0.044881|0.087429|0.086467|0.088506|0.086436|0.124049|0.214336|0.500000| |1.700504|1.823543|3.743056|2.292614|3.788033|2.776642|2.989279|6.589686|4.493716|3.995942|3.069800|2.883704|2.922426|2.569642|2.304720|2.280553|2.518844|3.310616|2.656269|4.503230|4.405901|6.440686|6.321222|6.903718|0.139673|6.228935|8.853806|5.646740|4.963983|5.649062|8.985559|17.741631|54.380978|3.603452|0.047517|0.048245|0.043179|0.048825|0.049563|0.087884|0.069296|0.058422|0.057589|0.061518|0.151810|0.216635|0.214891|0.144304|0.123907|0.107717|0.124519|0.500000| |5.857425|6.055927|17.038191|6.954713|8.684592|7.085624|9.452943|10.944450|4.421975|4.005351|4.539010|3.749644|3.522737|2.879946|2.580845|2.661493|3.143386|4.304297|3.763185|6.493876|3.051834|4.885848|2.686628|2.842804|0.079032|3.515578|2.405498|2.185366|1.921850|1.835808|1.961958|2.242915|14.351531|26.132348|0.174149|0.170737|0.122038|0.139858|0.137773|0.105946|0.074318|0.063343|0.066230|0.077785|0.065704|0.072178|0.092526|0.100270|0.061877|0.049895|0.046582|0.064853|0.500000| 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