Version2.1 2021-01-08T06:34:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H](N3N)SCC(=O)Nc4cccc5c4cccc5 C39000791 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H](N3N)SCC(=O)Nc4cccc5c4cccc5 C01[X(C24H25N7O1S1)] 168 C1 549 O=C(Nc1cccc2c1cccc2)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)C O=C(Nc1cccc2c1cccc2)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)C Cc1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@H](SCC(=O)Nc4cccc5ccccc45)N3N InChIKey=QTXTVETXQFBEJQ-QTJGBDASSA-N InChI=1S/C24H25N7OS/c1-15-9-11-17(12-10-15)20-13-21(28-27-20)23-29-30-24(31(23)25)33-14-22(32)26-19-8-4-6-16-5-2-3-7-18(16)19/h2-13,21,23-24,29-30H,14,25H2,1H3,(H,26,32)/t21-,23+,24-/m0/s1 InChI=1/C24H25N7OS/c1-15-9-11-17(12-10-15)20-13-21(28-27-20)23-29-30-24(31(23)25)33-14-22(32)26-19-8-4-6-16-5-2-3-7-18(16)19/h2-13,21,23-24,29-30H,14,25H2,1H3,(H,26,32)/t21-,23+,24-/m0/s1/f/h26H Cc1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H](N3N)SCC(=O)Nc4cccc5c4cccc5 C01[X(C24H25N7O1S1)] 168 C01 549 O=C(Nc1cccc2c1cccc2)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)C O=C(N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)C2=C[C@H](N=N2)[C@@H]3NN[C@H](SCC(=O)NC4=CC=C[C]5C=CC=C[C]45)N3N InChIKey=QTXTVETXQFBEJQ-QTJGBDASSA-N InChI=1S/C24H25N7OS/c1-15-9-11-17(12-10-15)20-13-21(28-27-20)23-29-30-24(31(23)25)33-14-22(32)26-19-8-4-6-16-5-2-3-7-18(16)19/h2-13,21,23-24,29-30H,14,25H2,1H3,(H,26,32)/t21-,23+,24-/m0/s1 InChI=1/C24H25N7OS/c1-15-9-11-17(12-10-15)20-13-21(28-27-20)23-29-30-24(31(23)25)33-14-22(32)26-19-8-4-6-16-5-2-3-7-18(16)19/h2-13,21,23-24,29-30H,14,25H2,1H3,(H,26,32)/t21-,23+,24-/m0/s1/f/h26H 3222.0371288662 -1776.7835538 1-A 27171.1447 121 428 549 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|2.448747|3.030316|3.480379|4.661647|5.362391|4.055355|3.209600|8.652930|8.229940|13.023393|0.258829|53.358707| |2.881585|3.710436|4.469768|6.626237|7.602577|5.027557|3.874113|13.233459|8.471389|8.622890|0.184048|21.224470|53.358707| |2.109682|2.525918|2.692485|3.295671|3.966289|3.493507|2.799970|5.570402|7.512726|12.449122|0.247003|10.388253|7.714862|36.858105| |2.197650|2.639229|2.812580|3.437289|4.126842|3.640987|2.923800|5.612725|6.974534|8.839923|0.173996|9.277866|7.625517|17.575590|0.500000| |1.983566|2.337225|2.413270|2.852642|3.453854|3.249808|2.641761|4.502235|6.268193|7.824312|0.199712|6.925357|5.732986|13.191141|0.255589|53.358707| |1.760644|2.031865|2.098101|2.426634|2.820607|2.670250|2.251185|3.488660|4.365805|5.320686|0.139932|5.552092|4.657619|8.619401|0.204969|18.283627|53.358707| |1.676979|1.928705|2.029574|2.359643|2.667138|2.452786|2.089598|3.316987|3.952374|5.209229|0.140779|5.887377|4.731643|8.134062|0.186007|11.214656|17.939817|36.858105| |1.600812|1.825059|1.921196|2.209739|2.454567|2.265308|1.958870|2.972679|3.408335|4.267542|0.112432|5.155137|4.274482|6.229936|0.163301|8.178188|12.520141|17.585201|0.500000| |1.853428|2.169574|2.331219|2.791563|3.171299|2.800469|2.338659|4.163228|4.958667|7.586134|0.193361|8.627688|6.291841|13.015093|0.251496|11.373387|11.435856|13.163978|0.251383|53.358707| |1.836233|2.139613|2.341549|2.803606|3.063410|2.650820|2.252610|3.910115|4.246987|5.959830|0.146379|8.483456|6.335935|7.960057|0.208356|7.345620|7.609018|7.873187|0.211622|18.565690|53.358707| |1.488326|1.685996|1.768129|2.020886|2.238745|2.080349|1.808865|2.699238|3.127660|3.953982|0.117164|4.691808|3.868224|4.948335|0.115528|7.209661|9.191566|10.319950|0.228531|9.352080|7.147796|388.023441| |1.559150|1.776443|1.862974|2.142427|2.395798|2.221713|1.915840|2.924071|3.452894|4.430513|0.146044|5.084390|4.156565|4.915823|0.108622|7.313598|7.510460|6.641676|0.141150|8.231635|6.119850|74.471687|36.858105| |1.426225|1.604608|1.682461|1.906977|2.087553|1.945340|1.709832|2.471744|2.806851|3.425188|0.111466|4.186411|3.538573|3.578675|0.083551|5.130173|5.242016|4.473489|0.105753|5.760741|4.807393|48.280482|12.474408|36.858105| |1.388145|1.552794|1.614395|1.812305|1.984696|1.874648|1.659038|2.312135|2.620287|3.074942|0.100213|3.741042|3.244112|3.127150|0.074149|4.591776|4.579829|3.663184|0.088074|4.745133|4.013545|35.684800|8.061018|15.933531|73.516695| |1.361906|1.524872|1.612204|1.822359|1.959605|1.809278|1.604295|2.300285|2.539695|3.100506|0.097782|3.984540|3.375567|3.243713|0.077661|4.420882|4.609964|4.109431|0.102171|5.407915|4.827802|43.700684|7.817649|14.040556|14.966248|53.358707| |1.260352|1.397237|1.475470|1.648019|1.747863|1.622203|1.457854|2.008426|2.172589|2.567317|0.079717|3.379782|2.941266|2.628404|0.064628|3.566933|3.685864|3.161917|0.081416|4.213718|3.922530|30.519103|5.008705|7.699175|11.757387|18.292324|36.858105| |1.181351|1.300225|1.360802|1.504584|1.596966|1.501814|1.359582|1.810414|1.960858|2.258876|0.069612|2.938668|2.603171|2.317222|0.057614|3.221784|3.341184|2.767000|0.071864|3.605304|3.335887|26.253707|4.228886|6.271373|11.345963|10.705687|14.008835|36.858105| |1.101690|1.203379|1.258581|1.379618|1.449873|1.367452|1.250046|1.620944|1.731475|1.960629|0.059687|2.589393|2.329845|1.991405|0.050272|2.745816|2.830036|2.310051|0.060965|3.047040|2.881559|20.766097|3.228750|4.309766|7.933926|6.976051|7.914355|13.478552|36.858105| |1.089070|1.187475|1.249121|1.367803|1.423591|1.334384|1.224248|1.585443|1.672065|1.893264|0.057265|2.550530|2.303942|1.906050|0.048438|2.578378|2.641680|2.171220|0.057778|2.921350|2.823743|18.946200|2.898461|3.697596|6.544913|6.157861|6.817977|7.915608|14.048291|36.858105| |1.151459|1.261682|1.338421|1.475789|1.529713|1.418107|1.295800|1.716186|1.799527|2.067175|0.062589|2.830732|2.534891|2.070553|0.052451|2.745201|2.801580|2.348108|0.062448|3.223417|3.162789|20.364979|3.112957|3.925129|6.591275|6.961172|7.803382|6.819917|7.914126|13.425988|36.858105| |1.244811|1.376383|1.465414|1.634276|1.707866|1.571510|1.420663|1.948739|2.063706|2.429071|0.074460|3.311685|2.903694|2.444976|0.060959|3.220206|3.291156|2.828901|0.074180|3.906596|3.794231|25.386087|3.975256|5.230650|8.195095|10.615524|13.320715|7.865311|6.801702|7.789099|13.502627|36.858105| |1.321420|1.469210|1.582515|1.780367|1.846182|1.673012|1.506868|2.123341|2.220067|2.658041|0.080977|3.743726|3.246774|2.646565|0.066039|3.366771|3.407227|2.986915|0.078535|4.300707|4.322844|25.580503|3.932103|4.697545|7.091231|9.012448|7.596277|5.096521|4.512560|5.101314|7.828201|13.396207|36.858105| |1.282455|1.417050|1.533923|1.713247|1.748187|1.580733|1.437745|1.979873|2.028259|2.380713|0.071169|3.438107|3.047105|2.343918|0.059665|2.952450|2.970477|2.556460|0.068400|3.720266|3.856186|20.792008|3.105195|3.525998|5.562435|6.122554|5.089205|3.933723|3.786267|4.521286|6.816160|7.868978|14.017806|36.858105| |1.180016|1.291577|1.388615|1.531533|1.556886|1.423538|1.307539|1.735497|1.774121|2.035056|0.060519|2.905139|2.625594|2.006924|0.051598|2.572304|2.595317|2.185109|0.058897|3.115103|3.197727|17.755460|2.636810|3.028937|4.966433|5.096581|4.494952|3.778729|3.947828|5.127080|7.876308|6.782514|7.913610|13.472321|36.858105| |1.126091|1.228909|1.309883|1.438269|1.473240|1.360702|1.251312|1.638255|1.692199|1.927827|0.057672|2.693564|2.438743|1.914471|0.049071|2.502562|2.538904|2.117838|0.056914|2.954522|2.967455|17.636066|2.641654|3.143418|5.275214|5.310772|5.093530|4.521459|5.137036|7.700204|13.415109|7.804514|6.854641|7.941435|14.032491|36.858105| |17.543006|8.843434|5.871126|4.290109|3.952865|4.600711|6.718266|3.040015|2.663275|2.249708|0.057854|3.128465|3.626925|2.044210|0.059738|2.635344|2.358433|1.640307|0.043748|2.444471|2.423450|10.311957|1.504063|1.372843|2.373850|1.784479|1.212706|1.139825|1.063120|1.049026|1.106232|1.194642|1.264272|1.225560|1.129766|1.080592|0.500000| |17.542671|8.843554|5.874337|4.291373|3.953149|4.598726|6.712164|3.040560|2.668481|2.250903|0.059048|3.123776|3.620192|1.999287|0.057161|2.592859|2.299796|1.605745|0.042422|2.399665|2.355789|10.242282|1.521313|1.399714|2.438739|1.812855|1.236873|1.164427|1.088030|1.073924|1.131177|1.219293|1.287670|1.248553|1.153351|1.104891|0.302270|0.500000| |17.582259|8.839236|7.228275|4.737990|3.944331|4.170090|5.566949|3.034712|2.587575|2.232027|0.057892|3.200342|3.760710|1.992004|0.057574|2.527641|2.263918|1.602648|0.042691|2.416055|2.421363|10.170666|1.493984|1.375245|2.375152|1.800537|1.230056|1.151388|1.077909|1.070545|1.134554|1.222704|1.302670|1.272778|1.173169|1.115593|0.301744|0.301749|0.500000| |6.973239|8.928948|17.706458|8.949698|5.641191|4.972516|5.665432|4.129049|3.242300|2.807651|0.071536|4.261783|5.331118|2.420035|0.070040|2.950924|2.609830|1.878330|0.049781|2.922690|2.978707|11.766947|1.734870|1.583779|2.701501|2.084884|1.413137|1.303924|1.213307|1.210807|1.299340|1.414539|1.531900|1.499003|1.362510|1.280666|0.151733|0.151860|0.221543|0.500000| |4.086599|5.631873|8.925757|17.758536|8.930639|5.660159|4.970835|7.079705|4.748041|4.150155|0.101652|7.010554|10.380964|3.335155|0.096037|3.824796|3.292817|2.410324|0.062930|3.948985|4.072590|14.730134|2.190272|1.958285|3.281684|2.576945|1.714214|1.552084|1.424433|1.421507|1.546703|1.716998|1.894204|1.835501|1.629800|1.516335|0.099447|0.099478|0.112967|0.216646|0.500000| |4.103575|5.636577|4.973604|5.653917|8.875983|17.719370|8.984437|7.021217|6.762059|4.420879|0.108886|5.373040|6.263862|3.728695|0.107064|4.922922|3.958635|2.596057|0.065979|3.971427|3.654558|15.569484|2.347968|2.033526|3.498764|2.540700|1.662913|1.546164|1.400411|1.356384|1.434036|1.593394|1.681980|1.574829|1.419198|1.365489|0.108665|0.108572|0.096093|0.107860|0.124139|0.500000| |7.012201|8.895278|5.668068|4.965943|5.633846|8.970475|17.695881|4.123943|3.716452|2.891486|0.074033|3.802718|4.417443|2.561834|0.074083|3.380127|2.909353|1.964490|0.051302|2.935294|2.806088|12.194321|1.812128|1.624439|2.821517|2.067567|1.385239|1.301518|1.199313|1.170718|1.231386|1.344186|1.414251|1.347826|1.233135|1.186789|0.190970|0.190581|0.140488|0.124267|0.107799|0.217915|0.500000| |2.785875|3.515631|3.542856|4.379836|6.346341|6.256106|4.343040|8.804685|17.808955|8.356833|0.193934|7.737041|7.863217|6.425841|0.168245|8.742576|5.978427|3.748578|0.089955|5.945420|4.992091|21.416372|3.328517|2.712277|4.583392|3.287879|2.075669|1.901872|1.680719|1.609617|1.711700|1.948919|2.059898|1.877446|1.661160|1.601441|0.074033|0.074293|0.069934|0.083011|0.110372|0.219508|0.109416|0.500000| |1.928171|2.262671|2.335571|2.750802|3.309126|3.118374|2.550117|4.290675|5.958732|7.605897|0.231514|6.700492|5.506147|9.534604|0.183356|25.745948|12.994313|7.270479|0.145395|10.090955|6.596750|39.810487|6.605924|4.406792|7.062907|4.923391|2.870497|2.590055|2.178994|2.027550|2.153040|2.547065|2.635149|2.278070|1.981747|1.940916|0.051889|0.051925|0.050219|0.058470|0.075474|0.096251|0.066765|0.170751|0.500000| |1.658380|1.893122|1.933705|2.202246|2.543795|2.457464|2.100873|3.059175|3.777950|4.376203|0.120267|4.679921|4.030748|6.119718|0.149914|12.903847|25.983372|9.151522|0.201373|8.264851|6.003918|47.271542|5.488412|3.910248|6.214637|4.570169|2.702542|2.502329|2.111946|1.945266|2.032797|2.370484|2.398847|2.084952|1.843838|1.826865|0.045446|0.044526|0.043473|0.049252|0.060609|0.074845|0.056087|0.108997|0.231484|0.500000| |1.738090|2.007893|2.207222|2.620000|2.803420|2.426993|2.090188|3.504936|3.723617|5.116373|0.134793|7.643180|5.784435|6.018474|0.152112|6.115072|6.331142|6.581198|0.177872|13.153338|25.971410|37.497560|4.596212|3.757755|5.473092|5.372371|3.198046|2.651006|2.284812|2.263687|2.586834|3.158142|3.726852|3.301296|2.663177|2.433923|0.046608|0.045713|0.047092|0.057944|0.078576|0.067758|0.053232|0.089946|0.118693|0.107537|0.500000| |1.754846|2.023558|2.194153|2.578845|2.796162|2.468659|2.127061|3.441220|3.706210|4.790012|0.117968|6.636128|5.359467|6.525207|0.189803|6.659065|7.487476|7.617101|0.246245|12.971407|25.851848|35.473426|3.974904|3.192784|4.795719|4.397078|2.672555|2.310175|2.011853|1.969411|2.185376|2.581877|2.893095|2.612256|2.203963|2.057680|0.047688|0.045859|0.047269|0.057241|0.075732|0.069640|0.054528|0.091782|0.118972|0.121766|0.323706|0.500000| |1.676981|1.931959|2.050331|2.397997|2.691400|2.441600|2.079160|3.381191|4.010847|5.519977|0.194235|6.303192|4.934375|5.795154|0.122284|7.865970|7.369097|6.648063|0.138910|9.897685|7.127271|56.757428|17.587630|8.933203|11.428804|9.313758|4.627484|3.789473|2.995082|2.777682|3.063571|3.933606|4.130490|3.285026|2.722910|2.659981|0.044653|0.045300|0.044677|0.052873|0.068734|0.071128|0.054002|0.103633|0.199348|0.139028|0.150430|0.121200|0.500000| |1.581254|1.800913|1.865232|2.133158|2.419223|2.286247|1.966322|2.931923|3.547351|4.356432|0.144223|4.790331|4.015298|4.787675|0.106338|7.889297|7.787856|5.934033|0.126984|7.179788|5.319744|55.799073|17.657213|9.086556|13.947205|7.869281|4.179390|3.779926|2.961276|2.631084|2.749805|3.365655|3.273297|2.675859|2.331905|2.357118|0.042451|0.043067|0.041810|0.047939|0.059704|0.068197|0.052071|0.098407|0.213480|0.169009|0.106848|0.097932|0.299321|0.500000| |1.384400|1.554262|1.652440|1.877162|2.013191|1.843589|1.630652|2.379687|2.615771|3.254028|0.100525|4.245154|3.546638|3.493314|0.083866|4.626317|4.936556|4.657920|0.117606|6.139157|5.611736|50.820501|7.587924|9.461701|10.881540|26.065474|9.221355|5.967223|4.333537|4.034195|4.720535|7.087822|6.983629|4.734742|3.790212|3.791600|0.037080|0.037405|0.037416|0.043656|0.054504|0.052632|0.042718|0.068329|0.102636|0.097644|0.131770|0.104170|0.194625|0.150053|0.500000| |1.182855|1.301927|1.353928|1.494957|1.599388|1.516064|1.370337|1.813329|1.985970|2.273578|0.070161|2.900384|2.572964|2.355484|0.058412|3.354485|3.502592|2.850975|0.073530|3.627942|3.288814|27.578919|4.493783|6.755634|13.381039|9.799395|9.035334|17.783631|8.836504|5.655411|4.929574|5.611247|4.131042|3.283676|3.127973|3.604941|0.031776|0.032439|0.031898|0.035888|0.042541|0.043672|0.036590|0.054088|0.075479|0.074231|0.071371|0.063573|0.107096|0.115485|0.152276|0.500000| |1.052727|1.144813|1.190908|1.297854|1.364663|1.296739|1.190681|1.514455|1.618336|1.809251|0.054804|2.375863|2.156013|1.840189|0.046733|2.563508|2.644171|2.121959|0.056206|2.776676|2.618325|18.802915|2.895415|3.741220|7.120545|5.674949|5.657382|8.862744|17.722280|9.008738|5.623127|4.915538|3.596864|3.131681|3.292543|4.154565|0.028274|0.028951|0.028586|0.031895|0.037043|0.036973|0.031875|0.043972|0.056377|0.055288|0.056986|0.051127|0.074162|0.075710|0.099955|0.214764|0.500000| |1.033146|1.120488|1.176649|1.280359|1.325845|1.247037|1.151286|1.463281|1.533371|1.716377|0.051526|2.322562|2.119530|1.722747|0.044153|2.329591|2.381575|1.936335|0.051877|2.610242|2.541426|16.504202|2.492274|3.067189|5.488762|4.905140|4.922984|5.622833|8.994865|17.712224|8.835536|5.580932|4.153120|3.943723|4.711835|7.080277|0.027663|0.028339|0.028269|0.031793|0.036927|0.035133|0.030649|0.041103|0.050574|0.048744|0.056232|0.049528|0.066783|0.063805|0.091575|0.124116|0.215980|0.500000| |1.415358|1.587953|1.718660|1.957540|2.044159|1.834270|1.634796|2.394995|2.520740|3.109355|0.095485|4.402298|3.717007|3.100427|0.076156|3.865818|3.894110|3.509042|0.090824|5.199849|5.227705|29.950047|4.661379|5.313357|7.587681|10.153566|6.928041|4.647293|3.914906|4.137219|5.589479|8.795610|17.745932|9.059276|5.641184|4.945432|0.037575|0.038177|0.038659|0.045967|0.058085|0.051267|0.042400|0.064208|0.084263|0.074976|0.129255|0.094608|0.142177|0.103822|0.240528|0.110277|0.089336|0.095660|0.500000| |1.332567|1.475475|1.611292|1.806020|1.825087|1.634274|1.486990|2.066293|2.087698|2.454751|0.072508|3.641631|3.235710|2.396331|0.061480|2.959011|2.956636|2.547567|0.068521|3.795168|4.046099|19.954553|2.940611|3.193441|5.027610|5.322782|4.126165|3.282689|3.131659|3.602279|4.922607|5.609491|9.018700|17.717358|8.827708|5.659432|0.035306|0.035894|0.036882|0.043934|0.054304|0.044893|0.038520|0.053144|0.062805|0.057002|0.097352|0.075776|0.088284|0.070729|0.117135|0.078813|0.074098|0.089881|0.218736|0.500000| |1.149653|1.252443|1.348972|1.479338|1.490650|1.363186|1.260041|1.645835|1.665794|1.889805|0.055654|2.723163|2.491735|1.856141|0.048198|2.370113|2.384298|1.988755|0.053968|2.847061|2.954484|15.784109|2.319078|2.598268|4.303680|4.225933|3.585434|3.127200|3.294249|4.152530|5.608477|4.905086|5.647310|8.823012|17.719202|9.003158|0.030570|0.031200|0.031880|0.036982|0.043839|0.037573|0.033009|0.043315|0.050365|0.046974|0.067851|0.056918|0.066784|0.057697|0.087851|0.074035|0.079048|0.111769|0.124426|0.213576|0.500000| |1.063892|1.154332|1.226053|1.336534|1.364802|1.267790|1.173073|1.503601|1.548254|1.741356|0.051801|2.427350|2.221343|1.728890|0.044629|2.273702|2.306567|1.899155|0.051280|2.634040|2.644418|15.631380|2.324796|2.730692|4.678085|4.448675|4.149380|3.945998|4.723063|7.099002|8.850341|5.590901|4.941760|5.634377|9.002269|17.707848|0.028394|0.029054|0.029316|0.033387|0.039018|0.035325|0.031007|0.040916|0.048821|0.046319|0.059525|0.051329|0.064641|0.058591|0.087875|0.089986|0.111850|0.215914|0.107385|0.124150|0.216314|0.500000| 1775.049229 -10611.095777 4050.635957 -213.410395 -4998.820986 3222.037361 -1776.783626 2.000977 40C6F7FFFFFFFFC6 44F1E2D697A66411 4472EBBACEF7F360 42723780C4C7FFFE B7E16C2614EA0801 44DFBD1A2BE89AC8