Version2.0 2020-08-08T07:17:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H]2CC=C3[C@H](C2)[C@H](C(C(=C3C#N)N)(C#N)C#N)c4cccs4 C13479740 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H]2CC=C3[C@H](C2)[C@H](C(C(=C3C#N)N)(C#N)C#N)c4cccs4 C01[X(C23H18N4S1)] 132 C1 460 N#CC1=C(N)C([C@@H]([C@@H]2C1=CC[C@H](C2)c1ccccc1)c1cccs1)(C#N)C#N N#CC1=C(N)C([C@@H]([C@@H]2C1=CC[C@H](C2)c1ccccc1)c1cccs1)(C#N)C#N NC1=C(C#N)C2=CC[C@H](C[C@@H]2[C@@H](c3sccc3)C1(C#N)C#N)c4ccccc4 InChIKey=MCKRCQNHIRZESC-MMOPVJDHSA-N InChI=1S/C23H18N4S/c24-12-19-17-9-8-16(15-5-2-1-3-6-15)11-18(17)21(20-7-4-10-28-20)23(13-25,14-26)22(19)27/h1-7,9-10,16,18,21H,8,11,27H2/t16-,18+,21+/m1/s1 InChI=1/C23H18N4S/c24-12-19-17-9-8-16(15-5-2-1-3-6-15)11-18(17)21(20-7-4-10-28-20)23(13-25,14-26)22(19)27/h1-7,9-10,16,18,21H,8,11,27H2/t16-,18+,21+/m1/s1 c1ccc(cc1)[C@@H]2CC=C3[C@H](C2)[C@H](C(C(=C3C#N)N)(C#N)C#N)c4cccs4 C01[X(C23H18N4S1)] 132 C01 460 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|2.015474|2.124539|2.464456|2.757742|2.527114|2.165154|3.381741|0.094385|3.169450|3.741921|5.053544|6.143947|0.200573|4.298169|7.494274|0.154941|12.834004|7.870818|5.686780|4.187445|4.656233|8.803780|7.918898|7.614943|36.858105| |1.901944|1.974368|2.247671|2.512780|2.365088|2.053392|2.980125|0.081477|2.817314|3.233596|4.139528|4.933399|0.168670|3.767138|5.392374|0.117995|7.279331|5.652462|4.520756|3.597599|4.152615|7.041449|5.593890|6.049339|16.810219|53.358707| |2.646388|2.925969|3.548118|3.849854|3.267380|2.763326|4.736018|0.141878|3.741683|3.935215|4.938283|7.303497|0.177870|6.235559|12.617406|0.254492|7.406506|4.843677|4.378135|3.293465|3.748745|5.179818|6.391904|6.990200|6.218442|6.786158|36.858105| |2.665455|3.032860|3.642165|3.687568|3.075196|2.681860|4.267621|0.134753|3.346985|3.394262|3.970574|5.154066|0.124668|4.942622|7.532753|0.206797|5.325337|3.891859|3.583079|2.842805|3.321500|4.394020|5.415979|6.647957|4.482506|5.157302|14.111466|36.858105| |2.575461|2.880491|3.288999|3.259002|2.834190|2.560372|3.507895|0.105564|2.805903|2.776783|3.146124|3.973569|0.102405|4.033350|5.045506|0.133301|4.037141|3.099827|2.876524|2.370678|2.832038|3.655769|4.148218|5.348226|3.757724|4.610776|8.174647|13.293551|36.858105| |2.502786|2.703140|3.034300|3.119588|2.821178|2.549698|3.336007|0.095647|2.707722|2.687154|3.074702|3.987637|0.108579|4.052428|4.793129|0.117753|3.978374|3.039194|2.814128|2.320359|2.774183|3.602846|3.894600|4.892228|4.015046|5.137179|7.676032|8.266949|14.177202|36.858105| |2.515093|2.669933|3.078879|3.370503|3.071330|2.666039|3.831366|0.106207|3.134870|3.210531|3.872713|5.499310|0.159614|5.182787|6.592836|0.141790|5.352813|3.837154|3.507411|2.778195|3.246587|4.377990|4.669876|5.407908|5.820249|7.375697|10.939590|7.474189|7.459445|11.060195|388.023441| |17.716961|8.908108|5.641028|4.915219|5.640152|8.900144|3.530845|0.091211|3.092376|2.500154|2.322516|2.486185|0.064449|3.097037|2.273930|0.063791|1.922046|1.831205|1.970922|1.814426|2.301178|2.203384|1.774426|2.262055|1.820611|2.357801|2.336328|2.369797|2.331234|2.276334|16.042921|0.500000| |8.916531|17.711713|8.922081|5.624493|4.963244|5.654773|4.090089|0.115382|3.379925|2.743254|2.558203|2.736127|0.068254|3.376100|2.608693|0.076030|2.150311|2.025834|2.166201|1.967385|2.471825|2.417127|2.023400|2.600246|1.969244|2.493988|2.702507|2.875108|2.772311|2.561659|17.517843|0.214508|0.500000| |5.652457|8.939035|17.699643|8.918172|5.661428|4.966838|7.026884|0.232312|5.008563|3.923613|3.634786|3.912952|0.091201|4.987947|3.748620|0.114853|2.890335|2.698737|2.934426|2.570575|3.140142|3.103513|2.675276|3.370048|2.519696|3.086069|3.753770|4.012344|3.524188|3.122927|22.113351|0.124242|0.216299|0.500000| |5.654474|4.963267|5.657176|8.880104|17.709945|8.969364|6.911652|0.139769|6.263642|4.462860|3.995830|4.365943|0.114237|6.330968|3.386505|0.090273|2.766732|2.686362|3.065155|2.735767|3.358720|3.082985|2.353994|2.857785|2.640539|3.396374|3.217018|2.928939|2.692321|2.740674|21.994147|0.124371|0.107691|0.124094|0.500000| |8.909815|5.656848|4.967777|5.625376|8.935300|17.711974|4.073893|0.096464|3.702678|2.913248|2.678468|2.881946|0.076557|3.720217|2.479965|0.067513|2.100091|2.022622|2.219621|2.040542|2.576571|2.409549|1.874919|2.344105|2.027307|2.651809|2.482816|2.389910|2.311025|2.339653|17.475679|0.214513|0.124178|0.107752|0.217215|0.500000| |3.794252|3.834840|4.774497|6.902713|6.670915|4.638200|8.784289|0.174391|17.511902|8.901078|6.170084|5.461098|0.133776|6.737283|3.930282|0.108623|3.260344|3.419612|4.299716|3.916121|4.727408|3.808508|2.693445|3.217314|2.955795|3.674658|3.325637|2.960153|2.564433|2.534724|20.949163|0.088042|0.089197|0.119027|0.217228|0.114661|0.500000| |3.739980|4.102416|5.368497|6.779070|5.433767|4.133965|8.817813|0.218463|17.545691|8.969812|5.788494|4.825146|0.111365|5.535346|3.878427|0.116302|3.195131|3.384637|4.230837|3.930887|4.796836|3.793485|2.746438|3.336366|2.757608|3.356829|3.259383|3.037936|2.576374|2.447049|19.450473|0.086947|0.097860|0.144462|0.147164|0.098816|0.304775|0.500000| |2.608298|2.774471|3.384305|4.043008|3.568540|2.874830|5.523836|0.147238|8.625537|17.695535|9.172598|5.482982|0.130790|4.854375|4.320620|0.126989|3.940152|4.809786|7.181751|7.519001|8.634520|5.248008|3.234920|3.826262|3.321586|3.965860|3.300889|2.925745|2.438280|2.354469|19.572385|0.063491|0.069224|0.094779|0.104663|0.072889|0.195982|0.219125|0.500000| |3.848661|4.176033|5.433931|7.016750|5.725520|4.307608|8.827969|0.210603|5.537077|4.924075|5.536360|8.775012|0.201123|17.629854|7.018047|0.168219|4.582675|3.845803|4.091680|3.214461|3.710407|4.130032|3.714926|4.303323|4.193691|5.071267|7.424683|5.942425|4.958112|5.052525|45.502517|0.089134|0.098813|0.143207|0.155907|0.102864|0.139910|0.123635|0.107051|0.500000| |3.728894|3.764888|4.687128|6.798659|6.587994|4.567098|8.891382|0.174782|7.027014|6.032256|6.395632|8.924202|0.235748|17.550786|5.505927|0.133132|4.152655|3.854499|4.421977|3.566875|4.122814|4.149352|3.246962|3.754707|3.970090|4.960459|4.920283|3.985967|3.461765|3.618789|32.985209|0.086680|0.087705|0.117171|0.218491|0.113340|0.203102|0.141744|0.126810|0.305291|0.500000| |1.700173|1.815681|2.087529|2.253289|2.040100|1.784673|2.730653|0.079749|2.749089|3.396620|4.226375|3.956491|0.109531|3.010549|4.677288|0.126938|7.271214|9.356644|5.898367|5.163412|5.975719|26.013936|7.882274|9.255154|6.084942|6.704807|3.751815|3.268579|2.735932|2.671273|22.532927|0.043138|0.047726|0.060842|0.058154|0.046434|0.069737|0.070457|0.092092|0.078966|0.076787|0.500000| |1.708120|1.807729|2.078788|2.280486|2.086433|1.813305|2.786876|0.079755|2.964051|3.837467|4.673047|3.940696|0.109768|3.008608|4.147455|0.113544|5.671370|9.405586|7.323214|7.835322|9.164932|25.998030|5.107616|6.014523|4.940362|5.746596|3.236225|2.813893|2.378526|2.339826|19.802334|0.043277|0.047183|0.059907|0.060271|0.047401|0.075864|0.076073|0.109191|0.076178|0.078438|0.317018|0.500000| |2.643448|3.079617|3.741390|3.663573|2.983403|2.614119|4.263138|0.142751|3.389819|3.446031|3.933729|4.743066|0.111307|4.536047|6.786820|0.221078|4.972682|3.845610|3.585166|2.884679|3.386117|4.371825|5.322072|6.817358|3.971336|4.543586|8.923461|17.732183|8.608240|5.747328|37.742103|0.065300|0.082336|0.119802|0.077922|0.064274|0.081555|0.087684|0.083578|0.142612|0.101233|0.090961|0.078644|0.500000| |2.486743|2.802445|3.117851|2.983067|2.609846|2.416295|3.110876|0.094231|2.530655|2.479366|2.738435|3.307744|0.085333|3.406152|4.039882|0.111384|3.370364|2.701129|2.529634|2.136061|2.587201|3.255949|3.555531|4.767439|3.135508|3.904940|5.706292|8.591554|17.755308|8.910363|37.710371|0.063366|0.076783|0.093829|0.068111|0.060724|0.064499|0.065867|0.061435|0.112850|0.082702|0.068141|0.059653|0.201987|0.500000| |2.364479|2.508457|2.732431|2.788945|2.594432|2.400854|2.895634|0.081735|2.402516|2.367371|2.659775|3.339533|0.092954|3.441784|3.812898|0.095197|3.321541|2.636228|2.459093|2.073753|2.511892|3.197356|3.271729|4.195625|3.454741|4.594302|5.403926|5.697715|8.768581|17.787120|55.522642|0.060662|0.066562|0.077027|0.070254|0.062089|0.063510|0.060848|0.058363|0.116075|0.088567|0.065938|0.058362|0.122722|0.203343|0.500000| 1495.368947 -8715.428020 3296.336580 -177.435243 -4101.157735 2604.459475 -1496.698260 2.000889 408A400000000030 443311AC3DF5BCB7 43B8688A8CBFA9E0 41DBDD0CD8000004 37C16C2614EA0800 435AAC42A70A8967