Version2.1 2021-01-07T14:04:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1CN2c3ccccc3C4=C(S2(=O)=O)[C@@H](C(=C(O4)N)C#N)c5ccccc5 C20558675 RHF 6-31G(d) (6D,7F) Cc1ccccc1CN2c3ccccc3C4=C(S2(=O)=O)[C@@H](C(=C(O4)N)C#N)c5ccccc5 C01[X(C26H21N3O3S1)] 156 C1 541 N#CC1=C(N)OC2=C([C@@H]1c1ccccc1)S(=O)(=O)N(c1c2cccc1)Cc1ccccc1C N#CC1=C(N)OC2=C([C@@H]1c1ccccc1)S(=O)(=O)N(c1c2cccc1)Cc1ccccc1C Cc1ccccc1CN2c3ccccc3C4=C([C@H](c5ccccc5)C(=C(N)O4)C#N)[S]2(=O)=O InChIKey=MQRJEOSEZSYFNU-HSZRJFAPSA-N InChI=1S/C26H21N3O3S/c1-17-9-5-6-12-19(17)16-29-22-14-8-7-13-20(22)24-25(33(29,30)31)23(18-10-3-2-4-11-18)21(15-27)26(28)32-24/h2-14,23H,16,28H2,1H3/t23-/m1/s1 InChI=1/C26H21N3O3S/c1-17-9-5-6-12-19(17)16-29-22-14-8-7-13-20(22)24-25(33(29,30)31)23(18-10-3-2-4-11-18)21(15-27)26(28)32-24/h2-14,23H,16,28H2,1H3/t23-/m1/s1 Cc1ccccc1CN2c3ccccc3C4=C(S2(=O)=O)[C@@H](C(=C(O4)N)C#N)c5ccccc5 C01[X(C26H21N3O3S1)] 156 C01 541 N#CC1=C(N)OC2=C([C@@H]1c1ccccc1)S(=O)(=O)N(c1c2cccc1)Cc1ccccc1C N#CC1=C(N)OC2=C([C@@H]1[C]1[CH][CH][CH][CH][CH]1)[S@@](=O)([O])N([C]1[C]2[CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][C]1C C[C]1[CH][CH][CH][CH][C]1CN2[C]3[CH][CH][CH][CH][C]3C4=C([C@H]([C]5[CH][CH][CH][CH][CH]5)C(=C(N)O4)C#N)[S]2([O])=O InChIKey=MQRJEOSEZSYFNU-HSZRJFAPSA-N InChI=1S/C26H21N3O3S/c1-17-9-5-6-12-19(17)16-29-22-14-8-7-13-20(22)24-25(33(29,30)31)23(18-10-3-2-4-11-18)21(15-27)26(28)32-24/h2-14,23H,16,28H2,1H3/t23-/m1/s1 InChI=1/C26H21N3O3S/c1-17-9-5-6-12-19(17)16-29-22-14-8-7-13-20(22)24-25(33(29,30)31)23(18-10-3-2-4-11-18)21(15-27)26(28)32-24/h2-14,23H,16,28H2,1H3/t23-/m1/s1 3617.3402479577 -1782.1539386 1-A 13693.8415 119 422 541 |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| -92.21481 -20.66684 -20.56114 -20.55477 -15.61768 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|2.014752|2.038932|1.806929|1.767217|1.933468|2.230116|2.313287|2.754803|4.106675|3.253474|2.742501|2.728706|3.205335|4.121717|4.188226|5.460171|4.685610|23.408768|5.139149|5.481503|5.016645|0.118055|7.880055|14.027154|15.259379|53.358707| |2.101163|2.041382|1.784252|1.700926|1.818184|2.094727|2.257882|2.745699|4.050148|2.909441|2.419006|2.279939|2.489437|3.033804|3.399567|4.583123|5.059554|25.652092|6.095477|5.906919|7.487700|0.193796|13.324792|8.017119|9.315180|9.114018|36.858105| |1.891114|1.832612|1.621309|1.549494|1.645348|1.868949|2.000202|2.375977|3.455744|2.481031|2.115741|2.011925|2.182052|2.589575|2.831368|3.601701|3.910782|21.452603|5.222417|5.049165|5.326194|0.147835|7.417640|5.600758|7.190015|7.283614|16.728291|53.358707| |2.912344|2.818788|2.354033|2.202260|2.377672|2.863944|3.224653|4.303728|5.866596|3.719609|2.938423|2.584618|2.668066|3.207707|3.993231|5.444699|7.494153|38.500354|10.549179|7.314513|12.452824|0.248778|7.517623|5.469886|8.818770|5.592299|5.952889|6.410161|36.858105| |2.834535|2.665630|2.247182|2.079218|2.197724|2.586322|2.933147|3.741191|5.000416|3.113614|2.556545|2.251838|2.281746|2.649006|3.200346|4.021341|5.283698|32.829729|10.080307|6.554714|7.532031|0.206465|5.296218|4.030531|6.543978|4.439323|4.904564|5.804749|13.746975|36.858105| |2.651106|2.531920|2.172230|2.029311|2.144407|2.489977|2.768650|3.393959|4.302065|2.707705|2.291484|2.035182|2.045428|2.322478|2.735623|3.269939|3.984861|26.055765|7.945838|5.332141|4.998854|0.134024|4.004809|3.285516|5.445483|3.803199|3.857511|4.813597|7.907624|13.735393|36.858105| |2.552358|2.529616|2.192038|2.089593|2.250022|2.622982|2.833952|3.436556|4.182237|2.683194|2.289093|2.048377|2.064574|2.336382|2.722971|3.206260|3.719901|23.784942|6.900416|4.847137|4.412084|0.111232|3.745367|3.230850|5.450376|3.809756|3.542121|4.409536|6.832719|7.935511|13.775031|36.858105| |2.609724|2.661057|2.292152|2.216092|2.446515|2.917286|3.097280|3.862053|4.653367|3.043848|2.551895|2.289818|2.338104|2.693891|3.164420|3.804273|4.295581|25.702693|7.048521|5.130611|4.991277|0.116627|4.331985|3.846010|6.573365|4.467800|3.882757|4.657997|7.903146|6.890000|7.956550|13.732085|36.858105| |2.781976|2.815077|2.378952|2.279827|2.524354|3.072221|3.329024|4.391670|5.568999|3.653585|2.931124|2.609850|2.708848|3.241760|3.950254|5.159593|6.068557|32.086522|8.403232|6.184656|7.494288|0.155492|6.126647|5.225961|8.833244|5.611888|4.956496|5.539218|13.694519|7.969207|6.893018|7.937451|13.776275|36.858105| |17.568987|8.822894|6.011065|4.333330|3.947342|4.510649|6.480354|6.111187|9.186535|5.031233|4.895511|3.655816|3.072925|3.104899|3.760756|3.426525|3.751305|39.723304|9.856529|9.510973|3.082369|0.085497|2.550901|2.465440|4.897936|2.879771|2.196563|2.676858|2.956824|2.839501|2.585113|2.456950|2.532280|2.767685|0.500000| |17.573682|8.795668|5.793154|4.244794|3.938820|4.591881|6.741167|6.678848|8.006002|4.197688|3.847796|3.009598|2.645847|2.749652|3.346384|3.247807|3.699089|37.340149|11.248655|7.901321|3.198720|0.088286|2.581296|2.435334|4.725457|2.835849|2.244487|2.744694|3.280916|3.265257|3.061780|2.903751|2.916212|3.088078|0.303537|0.500000| |17.585662|8.879191|7.354312|4.793290|3.983117|4.184732|5.553875|4.695968|6.044664|3.585828|3.603930|2.897517|2.482118|2.474992|2.872297|2.683212|2.907949|27.518950|7.405670|6.477453|2.534693|0.070365|2.142923|2.065634|4.014613|2.465646|1.895905|2.350849|2.539152|2.517554|2.392065|2.300044|2.317137|2.429138|0.301740|0.302164|0.500000| |7.097400|8.946434|17.707848|8.940995|5.662411|4.985382|5.650835|4.078311|4.990303|3.266318|3.554477|2.969636|2.480188|2.374262|2.641447|2.383862|2.453512|21.298053|5.396588|5.006483|2.140081|0.057952|1.878219|1.862561|3.666017|2.271146|1.667646|2.078037|2.157004|2.091640|2.027603|2.023939|2.083853|2.152182|0.158411|0.149943|0.228532|0.500000| |4.101633|5.617276|8.916559|17.712718|8.916095|5.658619|4.937338|3.547106|4.224866|2.979069|3.346981|2.975595|2.496549|2.329808|2.494369|2.218495|2.198677|17.780889|4.380872|4.134485|1.930341|0.051210|1.744445|1.769718|3.511807|2.198205|1.552442|1.939745|1.960552|1.866095|1.832917|1.886784|1.985759|2.026810|0.100859|0.098412|0.114374|0.216197|0.500000| |3.534265|4.912392|5.645769|8.904986|17.718614|8.906482|5.620719|4.109870|4.662708|3.438495|3.824841|3.478545|2.966678|2.770420|2.936164|2.572240|2.466831|18.938215|4.551750|4.259173|2.143069|0.055276|1.961666|2.033384|4.119284|2.532361|1.721331|2.131369|2.194931|2.026253|1.991658|2.111066|2.306084|2.358310|0.089950|0.089813|0.090657|0.124270|0.213965|0.500000| |4.071335|5.630579|4.984934|5.671168|8.940216|17.702752|8.940313|7.137662|7.070723|5.168108|5.193088|4.358230|3.806508|3.786295|4.302643|3.721953|3.508889|26.266040|6.135121|5.509046|2.918474|0.072584|2.612088|2.730702|5.745194|3.290106|2.206303|2.665682|3.010870|2.655427|2.558286|2.751386|3.157529|3.341566|0.105831|0.108395|0.096088|0.108053|0.124382|0.215707|0.500000| |4.695430|5.569492|4.206791|4.013932|4.832912|7.444182|8.909618|17.569675|12.302224|7.132231|5.459296|4.214719|3.905759|4.387133|5.878756|5.616814|5.703848|42.671671|9.833178|7.686336|4.403382|0.104753|3.616820|3.650219|7.801821|4.098392|2.896722|3.385439|4.617532|3.829781|3.512257|3.711501|4.423454|5.104104|0.126227|0.136990|0.103875|0.096424|0.091233|0.115173|0.232271|0.500000| |6.676872|6.818690|4.637677|3.983597|4.291504|5.874411|8.897454|17.688064|12.523276|5.695563|4.554738|3.484971|3.169858|3.483142|4.563402|4.620590|5.415421|51.169808|14.893498|8.686262|4.414797|0.112228|3.392330|3.207636|6.414070|3.598423|2.800796|3.316260|4.757327|4.321531|3.946917|3.910250|4.230579|4.695241|0.169323|0.227685|0.137260|0.109135|0.090662|0.099333|0.151884|0.303222|0.500000| |5.130875|6.123949|5.162986|4.757263|5.016986|5.935453|6.766181|5.959925|9.845952|8.966405|17.778175|8.905648|5.641167|4.956306|5.641353|4.136611|3.840202|33.313589|6.799613|8.106430|2.957245|0.077309|2.630602|2.754012|5.923752|3.274085|2.203429|2.653808|2.729927|2.438750|2.216465|2.207991|2.417844|2.712300|0.163451|0.119873|0.118639|0.121142|0.109589|0.117134|0.146155|0.142704|0.129120|0.500000| |3.089318|3.500823|3.318926|3.394634|3.699787|3.978557|3.857230|3.654368|5.686390|5.656249|8.948746|17.726685|8.909626|5.654763|4.947371|3.578484|3.088215|23.295723|4.840885|5.926049|2.486615|0.064705|2.371485|2.600836|5.635458|3.247114|2.021379|2.461476|2.265864|2.011612|1.842476|1.857347|2.052268|2.292153|0.093828|0.077088|0.077183|0.082590|0.085363|0.097424|0.110096|0.099238|0.084917|0.215111|0.500000| |2.444082|2.656739|2.458955|2.502142|2.778034|3.085314|3.007008|3.133128|4.910525|4.946288|5.642265|8.904142|17.728900|8.943378|5.638923|4.120445|3.279248|22.057272|4.524904|5.601603|2.675950|0.068370|2.715350|3.169773|7.112800|4.106460|2.297202|2.779286|2.368235|2.050192|1.856383|1.879395|2.115614|2.414843|0.073464|0.064139|0.061140|0.062018|0.063664|0.075230|0.091233|0.090238|0.074902|0.124018|0.214474|0.500000| |2.479442|2.614549|2.318323|2.297544|2.562661|2.991389|3.040065|3.495224|5.655030|5.636547|4.955445|5.658548|8.944725|17.769105|8.923204|7.052565|4.762188|27.493343|5.431642|6.751671|3.771440|0.092226|4.068975|5.305575|13.983203|6.676706|3.229928|3.751215|3.141294|2.583878|2.265552|2.283950|2.642658|3.188210|0.074509|0.067646|0.060919|0.058329|0.057611|0.068211|0.090634|0.104597|0.084897|0.107651|0.124336|0.215827|0.500000| |1.872259|1.877219|1.673512|1.632651|1.770289|2.019804|2.100235|2.473961|3.652972|2.828963|2.422641|2.402243|2.763637|3.419924|3.491907|4.422889|4.063411|21.144380|4.768326|5.013719|4.602719|0.113097|7.235653|9.453368|10.828758|26.020001|7.561759|8.809363|3.866442|3.180027|2.742146|2.717875|3.110771|3.798800|0.054448|0.054004|0.047149|0.043244|0.041678|0.047386|0.060250|0.074155|0.067009|0.059996|0.059210|0.073032|0.109799|0.500000| |1.961959|1.999200|1.785543|1.756522|1.923913|2.203547|2.263437|2.648784|3.988040|3.266304|2.809793|2.876026|3.486039|4.503163|4.277426|5.191967|4.241230|22.115331|4.779452|5.302643|4.230816|0.102318|5.902801|9.497130|14.356311|26.030808|5.072984|5.831687|3.498517|2.845566|2.474060|2.486497|2.888060|3.532365|0.057501|0.055683|0.049142|0.045819|0.044731|0.051680|0.066394|0.080041|0.069544|0.067808|0.069876|0.092965|0.158414|0.314656|0.500000| |2.808414|2.568529|2.172030|1.987982|2.068938|2.403830|2.752261|3.442833|4.785077|2.979578|2.468620|2.176433|2.197313|2.532950|3.039718|3.765805|4.992334|32.897363|10.312369|6.876760|7.007757|0.230187|4.975043|3.756666|6.074306|4.176163|4.787975|5.809511|8.925449|17.719922|8.929584|5.651140|4.961110|5.657086|0.079301|0.089851|0.069960|0.056845|0.049802|0.052856|0.067541|0.094679|0.109958|0.065797|0.054244|0.054999|0.068602|0.084151|0.075133|0.500000| |2.510657|2.364181|2.054202|1.910955|1.990358|2.269127|2.520128|2.991453|3.818344|2.414276|2.082897|1.858641|1.856268|2.077338|2.411754|2.811130|3.367982|23.001318|7.061967|4.867003|4.085406|0.114877|3.380855|2.820717|4.692272|3.337935|3.356795|4.330323|5.638361|8.925040|17.718662|8.917877|5.650566|4.962514|0.067711|0.080636|0.064048|0.053939|0.048343|0.051434|0.063928|0.084125|0.096503|0.056571|0.047199|0.047117|0.056283|0.067568|0.061056|0.216002|0.500000| |2.365399|2.360306|2.083865|2.002695|2.146804|2.455391|2.608844|3.043147|3.670919|2.383247|2.079491|1.876507|1.881869|2.095092|2.396230|2.739635|3.090118|20.344923|5.845621|4.248659|3.532395|0.091059|3.109953|2.759812|4.698063|3.346268|3.001671|3.833576|4.930978|5.642192|8.914442|17.716379|8.902141|5.644924|0.062596|0.074239|0.060101|0.053769|0.050681|0.056424|0.071254|0.090615|0.095244|0.056239|0.047777|0.047993|0.056939|0.066744|0.061495|0.124227|0.214677|0.500000| |2.447301|2.557970|2.242901|2.212500|2.477439|2.930596|3.001940|3.610766|4.275626|2.874001|2.461521|2.239358|2.290907|2.606909|2.988567|3.467722|3.710778|22.555960|6.005288|4.598657|4.076156|0.096388|3.742823|3.510282|6.130676|4.230851|3.386619|4.133455|5.632820|4.960466|5.652030|8.903879|17.712583|8.932928|0.065516|0.074695|0.060791|0.056418|0.055336|0.065870|0.089883|0.117574|0.106383|0.064847|0.056135|0.058057|0.071301|0.081484|0.077158|0.107656|0.124130|0.214524|0.500000| 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