Version2.0 2020-07-30T16:05:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H]4N3N=C(CS4)c5ccc(c(c5)Cl)Cl C38971373 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H]4N3N=C(CS4)c5ccc(c(c5)Cl)Cl C01[X(C19H16Cl2N6S1)] 126 C1 464 Clc1ccc(cc1Cl)C1=NN2[C@H](SC1)NN[C@H]2[C@H]1N=NC(=C1)c1ccccc1 Clc1ccc(cc1Cl)C1=NN2[C@H](SC1)NN[C@H]2[C@H]1N=NC(=C1)c1ccccc1 Clc1ccc(cc1Cl)C2=NN3[C@@H](NN[C@H]3[C@@H]4C=C(N=N4)c5ccccc5)SC2 InChIKey=ZHIIRCYFDQSHBQ-QXAKKESOSA-N InChI=1S/C19H16Cl2N6S/c20-13-7-6-12(8-14(13)21)17-10-28-19-25-24-18(27(19)26-17)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-9,16,18-19,24-25H,10H2/t16-,18+,19+/m0/s1 InChI=1/C19H16Cl2N6S/c20-13-7-6-12(8-14(13)21)17-10-28-19-25-24-18(27(19)26-17)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-9,16,18-19,24-25H,10H2/t16-,18+,19+/m0/s1 c1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H]4N3N=C(CS4)c5ccc(c(c5)Cl)Cl C01[X(C19H16Cl2N6S1)] 126 C01 464 Clc1ccc(cc1Cl)C1=NN2[C@H](SC1)NN[C@H]2[C@H]1N=NC(=C1)c1ccccc1 Cl[C]1[CH][CH][C]([CH][C]1Cl)C1=NN2[C@H](SC1)NN[C@H]2[C@H]1N=NC(=C1)[C]1[CH][CH][CH][CH][CH]1 Cl[C]1[CH][CH][C]([CH][C]1Cl)C2=NN3[C@@H](NN[C@H]3[C@@H]4C=C(N=N4)[C]5[CH][CH][CH][CH][CH]5)SC2 InChIKey=ZHIIRCYFDQSHBQ-QXAKKESOSA-N InChI=1S/C19H16Cl2N6S/c20-13-7-6-12(8-14(13)21)17-10-28-19-25-24-18(27(19)26-17)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-9,16,18-19,24-25H,10H2/t16-,18+,19+/m0/s1 InChI=1/C19H16Cl2N6S/c20-13-7-6-12(8-14(13)21)17-10-28-19-25-24-18(27(19)26-17)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-9,16,18-19,24-25H,10H2/t16-,18+,19+/m0/s1 2846.6063726085 -2371.8189057 1-A 19363.0279 111 353 464 |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| -104.83237 -104.83080 -91.95145 -15.62868 -15.62482 -15.62049 -15.61444 -15.61210 -15.60945 -11.33886 -11.31806 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4977.17 5209.16 5500.52 0.356952 0.378738 0.379683 0.300928 -2371.461954 -2371.440167 -2371.439223 -2371.517978 2.641456D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE c1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H]4N3N=C(CS4)c5ccc(c(c5)Cl)Cl C38971373 RHF 6-31G(d) (6D,10F) C1 430.053422 |X|Y|Z| 66.558725 120.864782 18.017662 52.529234 26 6 7 16 19 6 1 |36.858105| |13.768668|36.858105| |7.929452|13.746778|36.858105| |6.832695|7.906087|13.691163|36.858105| |7.939476|6.888751|7.942121|13.664447|36.858105| |13.728911|7.951789|6.876999|7.900685|13.791974|36.858105| |4.470491|5.067670|7.664178|12.930640|7.641135|5.063321|36.858105| |3.631560|3.845279|5.069084|7.442634|6.160445|4.263232|14.385552|36.858105| |2.927317|3.176692|4.079333|5.113075|4.223135|3.244687|8.421891|12.739765|36.858105| |2.673754|2.883312|3.600122|4.339242|3.701313|2.935804|6.388943|8.817800|17.521728|0.500000| |3.041138|3.480299|4.658621|5.360408|4.062862|3.211426|8.656094|8.234249|12.988244|0.256980|53.358707| |3.725767|4.467578|6.613069|7.597384|5.038960|3.876467|13.244193|8.478176|8.604802|0.182932|21.229949|53.358707| |2.535446|2.687447|3.285392|3.971356|3.519315|2.812118|5.581965|7.509179|12.439894|0.246587|10.436459|7.749077|36.858105| |2.613224|2.780714|3.398143|4.065006|3.585124|2.881487|5.541993|6.673703|8.839524|0.174556|9.794816|7.849383|17.585893|0.500000| |2.415419|2.473618|2.923842|3.582843|3.408262|2.747570|4.667584|6.539455|7.754650|0.187855|6.926133|5.841527|13.192147|0.256742|53.358707| |2.082655|2.131543|2.461026|2.888086|2.767022|2.321830|3.560540|4.459836|5.289321|0.135616|5.526422|4.699920|8.621698|0.208286|18.258985|53.358707| |1.936144|2.016794|2.336497|2.666318|2.484934|2.110615|3.306703|3.986849|5.161608|0.140086|5.701855|4.638632|8.076807|0.186652|11.232493|17.910508|36.858105| |1.810092|1.878026|2.155019|2.439962|2.293539|1.968180|2.976973|3.572646|4.513160|0.131244|5.025709|4.147546|6.103322|0.139378|8.986932|12.147128|17.526313|0.500000| |2.149734|2.286056|2.723995|3.122232|2.795355|2.328627|4.088770|4.971899|7.575829|0.201812|8.172183|6.046093|13.011005|0.250124|11.525324|11.493134|13.113039|0.254339|53.358707| |2.075103|2.249986|2.684155|2.959892|2.588559|2.193662|3.804169|4.245278|6.245178|0.167384|8.429664|6.103931|7.971216|0.196797|7.370230|7.442751|7.706683|0.175983|19.201460|53.358707| |1.839486|1.984353|2.312776|2.493549|2.220147|1.925629|3.056656|3.318687|4.420206|0.121276|6.107745|4.809502|5.396812|0.143015|5.762754|6.290881|6.634220|0.162485|11.255746|20.581035|36.858105| |1.662415|1.762360|2.013451|2.179914|1.996677|1.751647|2.600542|2.861253|3.596269|0.099323|4.700600|3.893855|4.526129|0.120916|5.419999|6.528008|7.222109|0.186570|9.001858|10.540583|12.583861|36.858105| |1.735340|1.811481|2.062594|2.282704|2.133730|1.859643|2.717986|3.068639|3.736569|0.099136|4.611751|3.901863|5.176244|0.143387|6.744490|9.635752|10.505021|0.222291|9.481571|8.562162|6.969878|10.504801|388.023441| |1.764529|1.927401|2.231033|2.331575|2.056483|1.812165|2.786459|2.890716|3.687678|0.101603|5.522205|4.511983|4.069141|0.111663|4.449924|4.653923|4.366971|0.112442|7.144125|11.091250|12.744263|7.334356|33.386897|36.858105| |1.908833|2.126320|2.489884|2.546832|2.193175|1.933252|3.043793|3.036184|3.844685|0.104066|6.301886|5.186923|3.959007|0.110908|4.220627|4.202868|3.701844|0.094389|6.319309|9.380226|7.597722|4.935758|26.693967|13.637638|36.858105| |1.784610|1.995442|2.293461|2.285521|1.981145|1.780133|2.635402|2.572805|3.096791|0.084625|5.040584|4.417372|3.101853|0.087328|3.458251|3.437901|2.929229|0.076439|4.738573|6.273397|5.048877|3.816675|21.428942|7.917252|13.851236|36.858105| |1.579168|1.741875|1.964863|1.963845|1.737348|1.578011|2.226563|2.203621|2.601794|0.072046|4.033173|3.590429|2.655375|0.074259|3.067492|3.115126|2.663287|0.070927|4.111041|5.224153|4.441321|3.656695|20.108309|6.816774|7.922778|13.702395|36.858105| |1.494730|1.627907|1.830607|1.860177|1.666915|1.510067|2.119870|2.145751|2.551174|0.071217|3.805934|3.343576|2.685971|0.074424|3.149382|3.281781|2.877251|0.077596|4.310577|5.468371|5.024315|4.361543|22.499963|7.885472|6.880673|7.968953|13.796615|36.858105| |1.566548|1.697786|1.927495|1.995151|1.789148|1.601504|2.318703|2.396883|2.929053|0.081837|4.277382|3.647505|3.195158|0.087703|3.701100|3.937473|3.611482|0.096910|5.417552|7.217535|7.587067|6.379966|28.986364|13.758782|7.971891|6.919008|7.943715|13.714170|36.858105| |1.315533|1.418118|1.569130|1.591539|1.449197|1.328134|1.780594|1.808009|2.093624|0.058783|3.043853|2.734268|2.204317|0.060937|2.677264|2.815788|2.421779|0.066655|3.476027|4.137823|3.671295|3.536660|19.154700|4.773856|4.229686|4.749712|6.976356|10.973003|7.091367|448.794386| |1.460345|1.610326|1.784314|1.753309|1.563220|1.442697|1.936433|1.891555|2.160681|0.059892|3.329001|3.071787|2.166229|0.060763|2.563946|2.583884|2.144721|0.057622|3.241650|3.898350|3.163538|2.756404|16.050463|4.207858|4.782926|7.074682|10.990870|6.978303|4.746415|47.501591|448.794386| |17.717195|8.912850|5.640693|4.931028|5.646877|8.902662|3.569755|3.021298|2.512623|0.064618|3.539822|4.208739|2.222012|0.063558|2.909186|2.551105|1.749192|0.045693|2.611162|2.530937|1.669156|1.522024|11.278114|1.610509|1.734776|1.638019|1.463167|1.386491|1.444581|9.882525|10.967665|0.500000| |8.918646|17.718007|8.934263|5.636279|4.960234|5.649285|4.126609|3.244795|2.805241|0.071740|4.254680|5.316880|2.410333|0.069319|3.008035|2.638586|1.858070|0.048280|2.855714|2.853879|1.873388|1.665006|12.037958|1.847410|2.052177|1.958106|1.715098|1.590802|1.640901|11.171025|12.896636|0.214749|0.500000| |5.647094|8.920669|17.758704|8.920898|5.650046|4.957312|7.090392|4.763239|4.153032|0.102439|7.004985|10.341116|3.316228|0.095365|3.891069|3.315004|2.366476|0.060594|3.820422|3.873828|2.452279|2.097258|14.976477|2.410183|2.757489|2.557488|2.155816|1.978345|2.068238|13.468748|15.713040|0.124156|0.215676|0.500000| |5.654206|4.960680|5.642692|8.884386|17.722064|8.960972|7.039468|6.762211|4.428263|0.107828|5.393320|6.291277|3.782409|0.105536|5.235534|4.153705|2.663208|0.068273|4.013137|3.609527|2.265807|2.063143|15.974079|2.060468|2.159030|1.931557|1.705294|1.655137|1.793583|11.587577|12.237240|0.124353|0.107656|0.124075|0.500000| |8.902534|5.650064|4.954096|5.631891|8.942727|17.717316|4.121715|3.712169|2.889172|0.073611|3.804385|4.420218|2.575283|0.073009|3.518292|3.009550|1.993454|0.051950|2.936347|2.745507|1.787586|1.648971|12.546760|1.676263|1.767736|1.631941|1.461585|1.408482|1.494224|10.031399|10.763834|0.214524|0.124122|0.107598|0.216702|0.500000| |3.538806|3.554319|4.395668|6.365572|6.268750|4.350852|8.824725|17.816538|8.344692|0.193860|7.737213|7.871624|6.393482|0.157365|9.209303|6.145154|3.832658|0.097196|6.051166|5.017960|2.977852|2.666846|20.854648|2.578864|2.646754|2.274178|1.988539|1.958675|2.185058|13.477023|13.838845|0.082790|0.083241|0.110897|0.218859|0.109345|0.500000| |2.341832|2.392062|2.812253|3.428705|3.280858|2.661763|4.427774|6.296171|7.473462|0.210495|6.538154|5.511115|9.571342|0.183788|25.681593|13.009421|7.390620|0.190430|10.408499|6.850773|3.991330|3.764783|31.324487|3.126561|2.959312|2.449661|2.188802|2.252240|2.634574|15.484549|14.763987|0.057758|0.059514|0.076408|0.103002|0.069869|0.188226|0.500000| |1.960029|1.980774|2.249831|2.626853|2.576695|2.193484|3.139922|3.886510|4.351652|0.115938|4.648107|4.070113|6.126689|0.151663|12.943693|25.971805|9.194450|0.224572|8.321148|5.933838|3.873912|4.180987|42.686340|2.977074|2.689352|2.253006|2.075294|2.196355|2.600769|15.456264|14.026626|0.049396|0.050164|0.061357|0.079645|0.058830|0.113637|0.231971|0.500000| |1.565368|1.660143|1.878151|2.005704|1.843056|1.636265|2.345553|2.524102|3.072046|0.083973|4.135324|3.518770|3.732791|0.103532|4.528773|5.354311|5.282388|0.137432|6.715711|7.928109|8.894863|17.647756|57.540452|7.071017|4.760551|3.855568|3.857304|4.803556|7.103510|31.950078|23.307455|0.040050|0.043892|0.054479|0.052541|0.042888|0.065539|0.087040|0.097820|0.500000| |1.579941|1.667204|1.893425|2.049640|1.891611|1.666489|2.428740|2.691981|3.348517|0.095865|4.297510|3.588412|4.056999|0.104414|5.073954|6.029700|6.599851|0.199146|7.948112|8.624046|8.796876|17.558525|56.003457|6.079363|4.286201|3.456474|3.397407|4.099753|5.788863|27.934075|21.024633|0.040315|0.043807|0.054592|0.054466|0.043775|0.070608|0.102003|0.111996|0.302735|0.500000| |2.138128|2.411142|2.892629|2.971041|2.496885|2.168214|3.654268|3.587303|4.679451|0.122804|8.362249|6.589720|4.650031|0.131582|4.713650|4.527171|3.894995|0.097049|7.062482|10.564611|7.053353|4.561559|26.624817|8.905026|17.764450|8.961328|5.644547|4.959759|5.665996|27.425918|31.739346|0.053373|0.064122|0.090227|0.067847|0.054464|0.084359|0.090877|0.079188|0.117433|0.109899|0.500000| |1.859166|2.105791|2.418466|2.358134|2.024111|1.830652|2.679732|2.550060|3.000248|0.081404|5.022963|4.555878|2.912859|0.082598|3.260968|3.182766|2.638498|0.068789|4.270064|5.420912|4.110600|3.206486|18.932093|5.635740|8.950665|17.751236|8.950197|5.673159|4.978538|31.477332|54.553096|0.047431|0.057998|0.076175|0.054153|0.046354|0.062301|0.064218|0.058198|0.089118|0.081514|0.215725|0.500000| |1.478656|1.586369|1.787747|1.864799|1.694585|1.520686|2.155572|2.259271|2.732509|0.076874|3.854736|3.310568|3.039178|0.082745|3.631441|3.965230|3.685357|0.101349|5.222255|6.551290|6.943630|7.192371|30.858511|8.871904|5.643433|4.980758|5.683725|9.026039|17.768667|55.328673|31.594652|0.038002|0.042484|0.052687|0.047566|0.039685|0.058070|0.072176|0.073802|0.242275|0.193092|0.123972|0.108043|0.500000| 2370.090212 -11289.937213 3925.820356 -224.398884 -5218.425530 2846.606577 -2371.818953 2.000729 40C758000000000D 44764C3A06D4F052 43F9B675A703638A 420B2E0A10000000 37EA22391F5F0C00 443C482696CEF0E7