Version2.4 2021-05-21T08:15:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN1[C@@H](C(=C(NC1=O)[O-])C(=O)CSc2[nH]c(c(n2)c3cccs3)c4cccs4)N C39937843 RHF 6-31G(d) (6D,7F) CN1[C@@H](C(=C(NC1=O)[O-])C(=O)CSc2[nH]c(c(n2)c3cccs3)c4cccs4)N C01[X(C18H16N5O3S3)] 129 C1 479 CN1C(=O)NC(=C([C@H]1N)C(=O)CSc1[nH]c(c(n1)c1cccs1)c1cccs1)[O-] CN1C(=O)NC(=C([C@H]1N)C(=O)CSc1[nH]c(c(n1)c1cccs1)c1cccs1)[O-] CN1[C@H](N)C(=C([O-])NC1=O)C(=O)CSc2[nH]c(c3sccc3)c(n2)c4sccc4 InChIKey=UXFGGBDHZZOILY-HNNXBMFYSA-M InChI=1S/C18H17N5O3S3/c1-23-15(19)12(16(25)22-18(23)26)9(24)8-29-17-20-13(10-4-2-6-27-10)14(21-17)11-5-3-7-28-11/h2-7,15,25H,8,19H2,1H3,(H,20,21)(H,22,26)/p-1/t15-/m0/s1 InChI=1/C18H17N5O3S3/c1-23-15(19)12(16(25)22-18(23)26)9(24)8-29-17-20-13(10-4-2-6-27-10)14(21-17)11-5-3-7-28-11/h2-7,15,25H,8,19H2,1H3,(H,20,21)(H,22,26)/p-1/t15-/m0/s1/fC18H16N5O3S3/h25h,20,22H/q-1 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|1.527905|2.310806|1.876696|0.052344|2.153680|2.112372|2.497855|1.669808|2.707618|4.078351|2.476949|4.298355|3.014860|26.239231|5.293837|10.466055|0.191852|13.013045|7.313981|7.026295|5.648797|4.043150|3.426413|3.702896|39.111967|36.858105| |1.430845|2.148597|1.719233|0.048064|1.952396|1.931980|2.318045|1.559494|2.551016|3.720526|2.199962|3.808029|2.618568|21.805903|4.104864|7.221457|0.138750|7.518381|5.587176|5.639100|4.986635|3.720517|3.314244|3.706159|38.931142|14.116441|36.858105| |1.303047|1.935534|1.541270|0.043186|1.721060|1.696840|2.063131|1.402105|2.309575|3.229653|1.920958|3.366798|2.223816|18.385389|3.246143|5.527024|0.112164|5.078757|4.032293|4.378191|3.762050|2.989571|2.779475|3.145034|30.805042|8.186353|13.280451|36.858105| |1.288697|1.909349|1.530660|0.042894|1.700574|1.663020|2.020962|1.376973|2.264909|3.145675|1.909426|3.382893|2.195213|18.476826|3.208811|5.545494|0.115836|4.860577|3.786583|4.220798|3.446182|2.772875|2.564700|2.859632|27.315792|7.658187|8.235814|14.167502|36.858105| |1.420959|2.124597|1.729654|0.048335|1.945249|1.887038|2.257790|1.526293|2.486076|3.582314|2.229417|3.958528|2.617627|22.960938|4.164517|7.746576|0.161456|6.811751|4.807800|5.301106|4.031678|3.151942|2.792389|3.024440|29.378882|10.917047|7.461711|7.468746|11.047621|388.023441| |6.364391|10.844754|12.964423|0.251414|7.753002|5.692495|7.455187|5.951903|8.149019|7.659297|6.052950|10.605123|4.200896|23.998687|2.679384|3.128645|0.062134|2.047625|2.161275|3.482286|1.975939|2.040850|1.804694|1.639346|11.922341|1.781641|1.623376|1.469990|1.475841|11.911244|53.358707| |17.515009|12.270594|6.520232|0.164632|4.431990|4.004019|6.404575|6.700614|11.288876|5.688229|3.532152|6.138083|2.803946|16.819784|2.008194|2.425580|0.048466|1.632759|1.715835|2.664164|1.610865|1.675860|1.524058|1.394281|9.983976|1.457450|1.362367|1.247397|1.239931|9.729832|8.973720|0.500000| |17.659697|12.495363|5.655991|0.150718|4.242289|4.022301|6.666629|7.450878|13.921356|5.772194|3.361286|5.685450|2.745419|16.350757|1.985367|2.400870|0.047832|1.628153|1.717918|2.656784|1.622341|1.696007|1.546449|1.411227|10.057667|1.455005|1.373624|1.253061|1.233524|9.592242|6.459141|0.301573|0.500000| |17.564495|12.559445|7.305265|0.230169|4.789577|4.022407|5.946514|5.837559|9.128029|5.706691|3.936170|7.063969|3.036535|18.477534|2.158135|2.608338|0.052540|1.734309|1.805656|2.815402|1.671991|1.720359|1.550453|1.424058|10.318370|1.545112|1.446704|1.319783|1.307109|10.246119|8.141536|0.299798|0.300346|0.500000| |4.344095|8.142647|5.102393|0.113962|5.847015|9.338857|26.061440|9.503468|14.006359|14.203625|4.223563|6.077718|3.867327|20.084916|2.576223|2.967984|0.056544|2.065818|2.316319|3.701112|2.257008|2.506590|2.254680|1.956308|13.435973|1.785325|1.667714|1.485662|1.449766|11.445037|5.902665|0.110912|0.117933|0.101627|0.500000| |2.976475|5.108420|4.488046|0.119674|6.735259|6.503980|6.074122|3.666525|5.377788|13.235296|8.754215|10.889555|17.685117|56.118360|6.639638|6.254096|0.112350|3.956591|4.584536|9.085364|3.840102|3.956447|3.092625|2.689192|20.265869|3.053772|2.708011|2.269276|2.196510|18.269686|5.047736|0.074914|0.076206|0.081987|0.112018|0.500000| |2.864428|4.891735|4.455080|0.112818|6.616769|6.427010|5.986512|3.549592|5.213926|13.349345|8.783506|11.092771|17.681474|56.124878|6.532015|6.114127|0.109062|3.876934|4.530057|9.077722|3.832900|3.979630|3.119515|2.705042|20.276093|2.993259|2.580697|2.199204|2.184210|18.661004|5.535023|0.074789|0.072039|0.077711|0.110745|0.305751|0.500000| |1.946243|3.103893|2.459221|0.064510|3.050058|3.403713|3.897927|2.396283|3.845698|7.602696|3.256298|4.981374|4.288714|26.751390|4.906852|5.575816|0.093895|4.618363|6.885939|9.968477|8.961758|17.771528|8.567413|5.728605|37.742409|3.615090|3.283012|2.674297|2.514232|20.519723|3.097233|0.051184|0.051869|0.052436|0.081035|0.132825|0.134057|0.500000| |1.590263|2.459017|1.884036|0.049652|2.205365|2.452382|3.020829|1.920258|3.196821|5.166655|2.266430|3.602690|2.702883|17.683932|3.010240|3.802326|0.067848|3.222829|4.076473|5.140169|5.712685|8.602674|17.738994|8.916648|37.712664|2.876771|2.800308|2.408455|2.241860|17.188976|2.422242|0.042326|0.043088|0.042683|0.064417|0.080790|0.081709|0.201028|0.500000| |1.351239|2.047357|1.579228|0.042398|1.803883|1.924116|2.384500|1.562331|2.612949|3.880057|1.894466|3.113944|2.223189|15.624493|2.706696|3.688221|0.066987|3.294327|3.840852|4.381822|5.393601|5.683996|8.761890|17.782701|55.338871|3.227743|3.312059|2.931585|2.672123|19.488122|2.051462|0.036115|0.036575|0.036758|0.049848|0.065031|0.065433|0.122380|0.203369|0.500000| |1.453610|2.187805|1.737264|0.048537|1.980496|1.977894|2.377277|1.595723|2.614822|3.830990|2.211670|3.786106|2.639199|21.349551|3.996030|6.617108|0.124414|6.684551|5.579588|5.674908|5.236063|3.959130|3.541038|3.948379|40.579403|8.943461|17.758082|8.584358|5.731769|37.726991|2.210267|0.038265|0.038948|0.040752|0.047705|0.077553|0.071792|0.096429|0.082847|0.097432|0.500000| |1.233222|1.822252|1.439108|0.040358|1.595345|1.578991|1.937450|1.322946|2.191603|2.995900|1.760968|3.084708|2.012535|16.301965|2.797264|4.578127|0.093173|4.048827|3.408559|3.806740|3.294362|2.708766|2.582818|2.938948|27.458596|5.711660|8.593266|17.741852|8.914858|37.736481|1.866100|0.032794|0.033092|0.034688|0.038884|0.057392|0.055177|0.067562|0.063003|0.077886|0.201464|0.500000| |1.212956|1.785327|1.426603|0.040014|1.569044|1.531993|1.876553|1.286259|2.124539|2.878599|1.749820|3.119163|1.979426|16.494532|2.764543|4.622979|0.097816|3.859210|3.145997|3.627928|2.918547|2.423711|2.279304|2.532026|23.131061|5.391986|5.685366|8.770358|17.783689|55.335810|1.883955|0.032535|0.032281|0.034201|0.037413|0.054724|0.054795|0.061634|0.056176|0.066904|0.122512|0.203734|0.500000| |6.709608|9.467752|9.313620|0.231824|5.769957|4.462647|6.053872|5.087991|7.438730|6.290784|4.904683|9.222092|3.564230|21.556285|2.427825|2.892546|0.058114|1.895592|1.975451|3.130966|1.808563|1.853565|1.653523|1.515975|11.057022|1.670145|1.529658|1.395844|1.404524|11.262386|25.802846|0.207111|0.135399|0.186943|0.101763|0.088861|0.094819|0.056733|0.045267|0.038929|0.042431|0.036285|0.036768|0.500000| |4.840475|8.020532|9.491689|0.215185|7.590420|5.395913|6.490609|4.774798|6.740399|7.623254|6.911009|12.841401|4.689007|27.220582|2.945041|3.413463|0.067902|2.203238|2.314515|3.766124|2.087966|2.136734|1.872498|1.704946|12.521902|1.903775|1.715596|1.551002|1.567099|12.798840|25.875457|0.136728|0.106608|0.132415|0.108229|0.109563|0.127042|0.066097|0.050892|0.043370|0.047348|0.039951|0.040768|0.330395|0.500000| 2378.311381 -11737.518336 4165.632843 -232.764971 -5426.339084 3045.974220 -2380.364863 2.000863 40B188000000000E 44AD560BA38F4872 4430416914CFF2F3 41D0162CD3FFFFFD C062000000000000 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