Version2.0 2020-01-17T22:23:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H](C)[C@@H](c1nc(co1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])[NH3+] C43213934 RHF 6-31G(d) (6D,7F) CC[C@H](C)[C@@H](c1nc(co1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])[NH3+] C01[X(C25H30N5O5S1)] 192 C1 604 CC[C@@H]([C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CSCc1ccccc1)[NH3+])C CC[C@@H]([C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CSCc1ccccc1)[NH3+])C CC[C@H](C)[C@H]([NH3+])c1occ(n1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)[N+]([O-])=O InChIKey=HMKACJPGCFGXSD-SSKFGXFMSA-O InChI=1S/C25H29N5O5S/c1-3-16(2)22(26)25-29-20(13-35-25)23(31)28-21(15-36-14-17-7-5-4-6-8-17)24(32)27-18-9-11-19(12-10-18)30(33)34/h4-13,16,21-22H,3,14-15,26H2,1-2H3,(H,27,32)(H,28,31)/p+1/t16-,21-,22-/m0/s1 InChI=1/C25H29N5O5S/c1-3-16(2)22(26)25-29-20(13-35-25)23(31)28-21(15-36-14-17-7-5-4-6-8-17)24(32)27-18-9-11-19(12-10-18)30(33)34/h4-13,16,21-22H,3,14-15,26H2,1-2H3,(H,27,32)(H,28,31)/p+1/t16-,21-,22-/m0/s1/fC25H30N5O5S/h26-28H/q+1 CC[C@H](C)[C@@H](c1nc(co1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])[NH3+] C01[X(C25H30N5O5S1)] 192 C01 604 CC[C@@H]([C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CSCc1ccccc1)[NH3+])C CC[C@@H]([C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(O)O)CSCc1ccccc1)[NH3])C CC[C@H](C)[C@H]([NH3])c1occ(n1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)N(O)O InChIKey=UKHYYOJYKUSDFS-SSKFGXFMSA-N InChI=1S/C25H32N5O5S/c1-3-16(2)22(26)25-29-20(13-35-25)23(31)28-21(15-36-14-17-7-5-4-6-8-17)24(32)27-18-9-11-19(12-10-18)30(33)34/h4-13,16,21-22,33-34H,3,14-15H2,1-2,26H3,(H,27,32)(H,28,31)/t16-,21-,22-/m0/s1 InChI=1/C25H32N5O5S/c1-3-16(2)22(26)25-29-20(13-35-25)23(31)28-21(15-36-14-17-7-5-4-6-8-17)24(32)27-18-9-11-19(12-10-18)30(33)34/h4-13,16,21-22,33-34H,3,14-15H2,1-2,26H3,(H,27,32)(H,28,31)/t16-,21-,22-/m0/s1/f/h27-28H 3785.3903537231 -2007.9433381 1-A 31511.9587 135 469 604 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.01667 -20.81390 -20.64708 -20.63850 -20.63797 -20.62251 -15.89553 -15.89415 -15.73720 -15.70493 -15.68228 -11.50275 -11.49586 -11.48002 -11.45360 -11.44279 -11.40993 -11.40913 -11.38433 -11.38136 -11.37079 -11.35874 -11.34528 -11.34172 -11.34086 -11.33791 -11.31964 -11.31697 -11.31408 -11.30850 -11.30196 -11.29987 -11.29970 -11.29913 -11.29836 -11.29728 -9.02702 -6.70991 -6.70855 -6.70644 -1.67324 -1.67203 -1.51939 -1.51775 -1.49076 -1.45533 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0.614057 0.615002 0.505222 -2007.362834 -2007.329281 -2007.328336 -2007.438116 3.682039D-04 MUNgauss RevisionA2.0 retrievium 17-Jan-2020 DUDE CC[C@H](C)[C@@H](c1nc(co1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])[NH3+] C43213934 RHF 6-31G(d) (6D,10F) C1 512.196766 |X|Y|Z| 105.005261 138.842583 34.756616 79.724244 25 6 7 8 16 20 3 1 1 |36.858105| |12.443858|36.858105| |7.386407|12.355959|36.858105| |6.713328|8.844581|17.520164|0.500000| |6.230769|7.457118|12.404439|0.246980|36.858105| |4.841497|7.474938|12.357773|0.247211|7.646670|36.858105| |4.490127|6.753178|8.735322|0.173470|6.919131|17.636402|0.500000| |3.704471|4.870893|7.421019|0.191281|6.309189|12.737868|0.252976|36.858105| |3.059393|3.843074|5.178599|0.132236|4.961611|7.711606|0.204528|15.056261|53.358707| |2.667589|3.181621|4.167090|0.114562|4.108746|5.336682|0.135500|9.078218|18.684857|36.858105| |2.834574|3.334107|4.491022|0.132921|4.297466|5.364900|0.125558|8.946017|11.719095|14.242154|36.858105| |3.510697|4.314210|6.398674|0.198561|5.548222|7.823886|0.160542|14.282876|11.859724|8.782617|14.096896|73.516695| |2.222342|2.571670|3.170202|0.086806|3.208843|3.844567|0.103251|5.390666|10.182290|12.819870|7.546826|9.364179|36.858105| |2.030530|2.296927|2.785305|0.078122|2.821796|3.229624|0.085449|4.310015|7.180753|8.173909|6.612480|8.105759|15.805391|73.516695| |2.113897|2.451905|2.935920|0.078094|2.996398|3.591907|0.101751|4.678804|9.084506|7.972845|5.207563|7.481450|14.246707|15.023051|53.358707| |1.822190|2.071234|2.398994|0.064287|2.448494|2.831888|0.080602|3.452618|6.034681|5.057686|3.845970|5.714618|7.770881|11.990961|17.774094|36.858105| |1.740886|1.967716|2.272578|0.061883|2.287292|2.659922|0.074186|3.248055|5.483658|4.807541|3.824799|5.571801|7.463362|13.448163|12.612989|17.611830|0.500000| |1.743576|1.988966|2.244949|0.059434|2.260681|2.666172|0.077773|3.097756|5.286589|4.025652|3.175633|4.990724|5.203503|8.028222|10.567926|12.490424|0.246619|36.858105| |1.810295|2.099750|2.347063|0.062242|2.271900|2.869792|0.083486|3.287743|5.528418|4.052290|3.250011|5.235122|4.781516|7.296937|8.488355|6.904253|0.178822|10.462459|388.023441| |1.616430|1.848697|2.002233|0.052911|1.944175|2.377408|0.070017|2.585822|4.121931|2.945023|2.490708|4.149096|3.301825|5.282282|5.494065|4.558699|0.119522|6.828819|74.102088|36.858105| |1.601774|1.836303|1.955704|0.051822|1.861311|2.321252|0.068103|2.461846|3.802129|2.675455|2.327470|3.963611|2.867608|4.632206|4.510698|3.508937|0.094990|4.570735|49.356049|12.616646|36.858105| |1.663187|1.916554|2.005764|0.052593|1.895728|2.383112|0.071080|2.449524|3.721146|2.533402|2.223508|3.883429|2.619959|4.187064|4.073637|3.036969|0.080577|3.803463|37.455270|7.562732|13.714065|36.858105| |1.612108|1.848520|1.902259|0.050175|1.775798|2.231885|0.065906|2.249922|3.320730|2.265210|2.039221|3.610447|2.295657|3.721856|3.451953|2.537115|0.068525|3.016719|28.293865|5.018344|7.902838|13.748999|36.858105| |1.513923|1.721669|1.775862|0.047470|1.651682|2.062931|0.059728|2.099464|3.068556|2.141447|1.956751|3.440225|2.182059|3.603767|3.216755|2.387361|0.066062|2.776455|25.936557|4.432753|6.833713|7.935889|13.753348|36.858105| |1.467350|1.663072|1.741047|0.046908|1.628751|2.022771|0.057937|2.107449|3.113579|2.225174|2.026615|3.496052|2.318713|3.875457|3.418488|2.596194|0.073313|3.035011|29.060734|5.019832|7.903760|6.886973|7.950395|13.743873|36.858105| |1.505395|1.711886|1.819045|0.048856|1.719538|2.132866|0.061348|2.268149|3.435255|2.476832|2.206403|3.740977|2.653252|4.407511|4.017302|3.138489|0.088647|3.838659|39.257680|7.563152|13.702008|7.959428|6.885282|7.934750|13.759255|36.858105| |1.722063|1.919758|2.209772|0.059228|2.324594|2.515267|0.071740|2.996715|5.022305|4.151960|3.339474|5.040183|5.830368|9.898820|10.551007|12.372375|0.245852|7.575599|32.652585|3.599599|2.853558|2.543266|2.166642|2.040511|2.189589|2.579826|36.858105| |1.655378|1.835275|2.079678|0.055202|2.204843|2.344460|0.067973|2.706112|4.452921|3.484515|2.865184|4.484219|4.457471|7.409003|7.912887|7.970460|0.167718|6.943803|29.851702|3.566586|2.800237|2.529518|2.143302|1.996308|2.120383|2.491549|15.934356|73.516695| |1.694251|1.866418|2.164328|0.058933|2.293779|2.411782|0.067326|2.902524|4.721004|4.105744|3.448999|5.076087|5.780497|11.189001|8.580410|7.871185|0.205497|5.128244|26.203962|2.945382|2.444088|2.199497|1.920487|1.835526|1.969781|2.273755|14.028614|14.906030|53.358707| |1.598942|1.731707|1.989537|0.054361|2.141094|2.156723|0.060113|2.534209|3.971719|3.359038|2.968285|4.485370|4.270655|8.275520|6.026525|5.027510|0.133864|3.824147|20.738349|2.460869|2.090169|1.911716|1.693395|1.622678|1.726834|1.959740|7.657039|11.548945|18.488601|36.858105| |1.513334|1.627633|1.841824|0.049888|1.995961|1.978966|0.055876|2.264355|3.510602|2.840070|2.524540|3.944352|3.433086|6.322397|5.030312|4.197230|0.108184|3.497313|18.911833|2.339935|1.986317|1.834244|1.624863|1.547969|1.635341|1.849010|6.290183|11.670779|10.518127|13.681911|36.858105| |1.423885|1.511080|1.695272|0.046145|1.845630|1.788226|0.050267|2.015158|3.048485|2.442617|2.236436|3.547791|2.835086|5.259650|4.023053|3.227974|0.085304|2.789922|15.854034|2.003484|1.737285|1.620544|1.454371|1.391826|1.463021|1.632272|4.324712|7.982631|6.992777|7.948955|13.777051|36.858105| |1.408207|1.483632|1.669161|0.045926|1.816034|1.741825|0.048373|1.968489|2.932994|2.384744|2.238154|3.534091|2.732882|5.207920|3.727804|2.914412|0.079175|2.488982|14.614765|1.833346|1.613771|1.507541|1.365948|1.316694|1.385126|1.533169|3.695536|6.441271|6.237816|6.910667|7.961202|13.793703|36.858105| |1.474225|1.558599|1.773335|0.049250|1.919436|1.855443|0.050937|2.132771|3.177250|2.659135|2.522495|3.897646|3.090335|6.120927|4.067796|3.141758|0.087414|2.591404|15.372439|1.886056|1.665072|1.547118|1.403808|1.359811|1.437283|1.591932|3.903223|6.394958|7.093397|7.908096|6.828241|7.904972|13.764616|36.858105| |1.574248|1.687461|1.943301|0.053885|2.090585|2.071192|0.056797|2.435305|3.711508|3.198247|2.960749|4.443740|3.919047|8.021459|5.118892|4.012743|0.112587|3.127336|18.103600|2.157739|1.879695|1.729132|1.554718|1.503771|1.599071|1.790323|5.170825|7.883730|10.900928|13.646455|7.897226|6.887915|8.014944|13.841038|36.858105| |1.312703|1.367853|1.522369|0.041992|1.656185|1.568255|0.043510|1.744301|2.555658|2.047458|1.954548|3.141216|2.280054|4.305887|3.094411|2.385236|0.065085|2.097567|12.642269|1.613469|1.439534|1.355216|1.238996|1.197381|1.253846|1.374505|2.890927|5.118405|4.622512|4.525578|5.122670|7.781505|13.112442|7.783569|5.142477|53.358707| |1.259610|1.309695|1.445374|0.039653|1.573192|1.487257|0.041541|1.636230|2.395074|1.889006|1.794538|2.918057|2.087101|3.875796|2.877197|2.226030|0.060169|2.001203|12.064270|1.562842|1.395375|1.319413|1.206834|1.163207|1.213748|1.328291|2.689437|4.899048|4.136118|3.904772|4.677007|7.078202|8.396771|5.425429|4.101717|21.725853|73.516695| |1.290557|1.337315|1.487881|0.041351|1.613773|1.521535|0.041900|1.690772|2.450187|1.973131|1.915481|3.081360|2.172108|4.145719|2.893477|2.201893|0.060835|1.933880|11.878945|1.512380|1.362072|1.284072|1.181333|1.146917|1.201034|1.309275|2.592842|4.503939|4.157190|3.903905|4.088401|5.426580|8.399774|7.093588|4.692003|21.706239|16.007403|73.516695| |4.323325|6.433300|7.527102|0.190584|4.930523|12.449040|0.253431|7.880589|7.876276|4.472334|4.596669|11.096406|3.407922|5.232686|4.356542|2.611870|0.069687|2.517652|20.220899|2.387413|2.411091|2.500293|2.400492|2.241235|2.177207|2.250331|2.278441|3.774471|2.965836|1.943148|1.784458|1.617650|1.579378|1.682995|1.873167|1.946019|2.414700|2.475227|53.358707| |4.686545|7.242227|6.884964|0.168643|4.576900|8.979283|0.220987|5.746216|6.232419|3.648493|3.710662|8.482130|2.915581|4.543935|3.811204|2.344844|0.062452|2.299751|18.412554|2.243963|2.295086|2.424002|2.364346|2.197411|2.100941|2.142089|2.073749|3.482068|2.691817|1.782438|1.655956|1.511482|1.473405|1.557635|1.717016|1.828536|2.281180|2.325899|25.671236|0.500000| |3.541431|4.887546|5.581012|0.143462|4.143883|9.013561|0.221465|7.394131|8.364858|4.703819|4.588327|10.206434|3.648894|5.524155|4.744499|2.836216|0.075760|2.774868|23.160345|2.692155|2.748246|2.855315|2.729389|2.536282|2.461679|2.552186|2.412212|3.980795|3.097042|2.000433|1.832029|1.646755|1.598616|1.703477|1.910827|1.959545|2.432307|2.483523|25.615117|0.324143|0.500000| |4.213341|5.842928|6.919578|0.204463|4.571178|8.989987|0.179603|7.090722|7.004977|4.332727|4.776236|11.865029|3.303196|5.208995|4.099320|2.484221|0.067431|2.361321|18.873854|2.228164|2.254238|2.304767|2.231835|2.124015|2.085197|2.143760|2.176744|3.578504|2.878885|1.895262|1.729386|1.576192|1.553001|1.666644|1.850889|1.919042|2.371826|2.456238|25.625881|0.324333|0.323823|0.500000| |17.588240|8.843270|5.442236|0.140300|4.669970|4.053888|0.107724|3.166780|3.659469|2.362051|2.482709|5.329455|2.005869|3.275849|2.623048|1.683471|0.044792|1.628713|12.096536|1.540194|1.539362|1.609507|1.574729|1.480186|1.425303|1.450811|1.591090|2.733917|2.122790|1.474687|1.403554|1.324378|1.307692|1.362795|1.449538|1.666589|2.096999|2.140135|5.254382|0.120425|0.090025|0.104439|0.500000| |17.554720|8.762939|6.812981|0.201544|5.736431|4.487477|0.110687|3.615306|4.024559|2.651319|2.898896|6.412842|2.204006|3.625632|2.808375|1.781982|0.047699|1.688818|12.453257|1.555906|1.540842|1.585776|1.539443|1.459005|1.423975|1.460222|1.686026|2.861765|2.281899|1.587035|1.493216|1.410045|1.405747|1.481032|1.578416|1.787328|2.230642|2.308459|5.579447|0.119261|0.093551|0.116860|0.302023|0.500000| |17.605590|8.737897|6.522295|0.159261|6.736248|4.420295|0.118211|3.517071|4.053321|2.606171|2.734286|5.883308|2.194735|3.564801|2.860309|1.816050|0.047894|1.733708|12.598691|1.586651|1.558251|1.615008|1.554900|1.454987|1.413153|1.457684|1.738445|2.989051|2.331064|1.629142|1.551747|1.465926|1.448157|1.508252|1.602329|1.842093|2.314379|2.361674|5.113626|0.110023|0.088160|0.100127|0.303054|0.301160|0.500000| |8.989228|17.480725|8.770694|0.214453|5.452540|6.788821|0.165729|4.555672|4.921115|3.038239|3.210742|7.352722|2.472190|3.953457|3.200796|2.002692|0.053356|1.936803|14.824669|1.842922|1.856883|1.945087|1.899868|1.780693|1.712742|1.745422|1.836299|3.110846|2.427495|1.647448|1.544246|1.432809|1.408785|1.483457|1.608138|1.769439|2.211892|2.264139|9.918434|0.256366|0.148903|0.191090|0.222343|0.209881|0.174310|0.500000| |8.851953|17.502599|8.807490|0.173563|6.706616|6.943092|0.205244|4.557117|5.156168|3.065134|3.088094|6.836315|2.523454|3.967580|3.356730|2.092048|0.054643|2.038890|15.296706|1.914786|1.902509|2.010460|1.933896|1.778207|1.702451|1.753828|1.941723|3.335120|2.536989|1.727320|1.637815|1.516542|1.476092|1.538086|1.664988|1.851114|2.327248|2.350265|8.038167|0.191462|0.132217|0.139306|0.210811|0.172876|0.213606|0.302467|0.500000| |6.951761|6.755221|8.813856|0.215554|17.631288|5.538390|0.140399|4.791685|5.347251|3.451774|3.695604|8.154956|2.796797|4.495539|3.547753|2.184157|0.057210|2.019266|14.349841|1.752297|1.683835|1.712932|1.617113|1.514296|1.494054|1.568420|2.104584|3.566222|2.860578|1.995329|1.871852|1.755686|1.742782|1.837786|1.972692|2.188325|2.718521|2.803503|5.546484|0.108377|0.096242|0.109195|0.139779|0.186450|0.230115|0.139572|0.162922|0.500000| |4.683834|5.435714|8.716838|0.210786|17.586620|7.043187|0.173720|7.199713|7.844964|4.925294|5.203596|11.694290|3.737631|5.802889|4.625375|2.716560|0.070294|2.442507|17.144285|2.024294|1.911458|1.919895|1.780988|1.662287|1.656710|1.766436|2.593020|4.313733|3.526387|2.410849|2.216744|2.036896|2.011680|2.148452|2.363353|2.471809|3.041447|3.144208|6.242758|0.113288|0.111374|0.120589|0.103472|0.126761|0.137438|0.122151|0.138716|0.304203|0.500000| |5.676621|6.825564|8.749165|0.173263|17.549868|6.830811|0.202545|5.525100|6.445176|3.809176|3.760170|8.130753|3.080322|4.763547|4.062924|2.457553|0.062866|2.307748|16.373995|1.994396|1.902907|1.956855|1.823958|1.677658|1.643205|1.738176|2.348832|4.025529|3.102283|2.129996|2.014607|1.858854|1.806791|1.884925|2.048140|2.243448|2.805629|2.832627|6.187219|0.121225|0.109728|0.112353|0.124820|0.135578|0.179532|0.139120|0.199981|0.301853|0.301122|0.500000| 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|1.731896|2.002552|2.090525|0.054164|1.992935|2.489710|0.075748|2.533850|3.876242|2.584534|2.246437|3.951381|2.655362|4.185450|4.197565|3.092099|0.079870|3.910442|36.308212|7.015373|8.912162|17.698831|8.925899|5.647306|4.957851|5.651979|2.623132|4.713768|3.053752|1.955679|1.892529|1.668925|1.542374|1.573337|1.755825|1.886000|2.406390|2.324742|3.492081|0.069436|0.080888|0.064781|0.046516|0.045513|0.046974|0.055962|0.059057|0.049803|0.055888|0.057855|0.056579|0.095331|0.113627|0.100520|0.219357|0.145547|0.500000| 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