Version2.0 2020-07-29T16:53:49Z 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 Cc1cc(c(c(c1)C)[C@H]2Nc3ccccc3-c4c(nc(nn4)SCC=C)O2)C C04755058 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1)C)[C@H]2Nc3ccccc3-c4c(nc(nn4)SCC=C)O2)C C01[X(C22H22N4O1S1)] 144 C1 468 C=CCSc1nnc2-c3ccccc3N[C@@H](Oc2n1)c1c(C)cc(cc1C)C C=CCSc1nnc2-c3ccccc3N[C@@H](Oc2n1)c1c(C)cc(cc1C)C Cc1cc(C)c([C@H]2Nc3ccccc3c4nnc(SCC=C)nc4O2)c(C)c1 InChIKey=FRKZEQZVBVUWJN-FQEVSTJZSA-N InChI=1S/C22H22N4OS/c1-5-10-28-22-24-21-19(25-26-22)16-8-6-7-9-17(16)23-20(27-21)18-14(3)11-13(2)12-15(18)4/h5-9,11-12,20,23H,1,10H2,2-4H3/t20-/m0/s1 InChI=1/C22H22N4OS/c1-5-10-28-22-24-21-19(25-26-22)16-8-6-7-9-17(16)23-20(27-21)18-14(3)11-13(2)12-15(18)4/h5-9,11-12,20,23H,1,10H2,2-4H3/t20-/m0/s1 Cc1cc(c(c(c1)C)[C@H]2Nc3ccccc3-c4c(nc(nn4)SCC=C)O2)C C01[X(C22H22N4O1S1)] 144 C01 468 C=CCSc1nnc2-c3ccccc3N[C@@H](Oc2n1)c1c(C)cc(cc1C)C C=CCS[C]1[N][N][C]2[C]([N]1)O[C@H](N[C]1[C]2[CH][CH][CH][CH]1)[C]1[C]([CH][C]([CH][C]1C)C)C C[C]1[CH][C](C)[C]([C](C)[CH]1)[C@H]2N[C]3[CH][CH][CH][CH][C]3[C]4[N][N][C]([N][C]4O2)SCC=C InChIKey=FRKZEQZVBVUWJN-FQEVSTJZSA-N InChI=1S/C22H22N4OS/c1-5-10-28-22-24-21-19(25-26-22)16-8-6-7-9-17(16)23-20(27-21)18-14(3)11-13(2)12-15(18)4/h5-9,11-12,20,23H,1,10H2,2-4H3/t20-/m0/s1 InChI=1/C22H22N4OS/c1-5-10-28-22-24-21-19(25-26-22)16-8-6-7-9-17(16)23-20(27-21)18-14(3)11-13(2)12-15(18)4/h5-9,11-12,20,23H,1,10H2,2-4H3/t20-/m0/s1 2669.1143850967 -1536.0192964 1-A 14459.5016 103 365 468 |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| -91.94964 -20.60883 -15.62677 -15.60137 -15.59174 -15.57770 -11.36843 -11.34509 -11.34439 -11.29165 -11.28457 -11.25773 -11.25083 -11.24882 -11.24800 -11.24438 -11.24274 -11.24253 -11.23996 -11.23803 -11.23778 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2309.53 2322.64 2337.81 2352.47 2357.20 2361.62 2363.97 2374.31 2379.84 2397.87 2418.12 2516.75 2548.32 2571.32 2602.68 2610.03 2613.40 2701.43 4609.55 4614.55 4653.47 4685.12 4690.57 4708.45 4721.11 4734.14 4736.86 4759.94 4784.54 4789.23 4795.80 4818.23 4826.22 4828.74 4830.46 4851.22 4871.75 4893.23 4912.13 5495.01 0.431057 0.455253 0.456197 0.373939 -1535.588239 -1535.564043 -1535.563099 -1535.645358 2.758980D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE Cc1cc(c(c(c1)C)[C@H]2Nc3ccccc3-c4c(nc(nn4)SCC=C)O2)C C04755058 RHF 6-31G(d) (6D,10F) C1 390.151433 |X|Y|Z| 53.441301 103.751286 28.968840 54.358467 21 6 7 8 16 4 1 |36.858105| |12.613279|36.858105| |7.561230|13.759611|36.858105| |4.992968|7.822209|13.706909|36.858105| |4.406096|6.771091|7.926394|13.564243|36.858105| |5.003543|7.873808|6.910612|7.864852|13.577540|36.858105| |7.551986|13.774269|8.040146|6.848629|7.884811|13.724345|36.858105| |3.809954|5.040297|4.456762|4.960333|7.420021|12.534793|7.670765|36.858105| |3.258691|4.393630|4.961523|7.348193|12.485492|7.653303|5.039576|6.554208|36.858105| |3.055175|4.004081|4.227297|5.607346|8.947483|7.405962|4.830120|7.795265|17.668375|0.500000| |2.892237|3.724416|4.111722|5.540440|7.535594|5.767975|4.195569|5.450635|13.059614|0.260290|53.358707| |2.711109|3.388655|3.895475|5.145938|5.786169|4.439227|3.564696|3.999679|7.631724|0.159318|18.358612|36.858105| |2.763207|3.376616|3.832860|4.698266|4.913197|4.054067|3.463920|3.606263|5.388570|0.120626|10.604395|13.727699|36.858105| |2.447590|2.870569|3.269786|3.821035|3.756222|3.183786|2.850393|2.862768|4.012931|0.093660|6.996026|7.920009|13.759265|36.858105| |2.192448|2.544100|2.925462|3.446274|3.352692|2.809869|2.512379|2.554801|3.707926|0.087571|6.181449|6.839925|7.930088|13.753677|36.858105| |2.166276|2.549424|2.953817|3.613204|3.594692|2.928803|2.549885|2.683200|4.246616|0.099449|7.031416|7.911274|6.886545|7.962788|13.768243|36.858105| |2.372506|2.879593|3.342446|4.317305|4.560145|3.558996|2.957073|3.264142|5.996384|0.133888|10.728721|13.636261|7.921571|6.866113|7.910507|13.724003|36.858105| |2.228752|2.692233|3.081709|3.967337|4.326439|3.414626|2.804082|3.230342|6.104866|0.145916|9.264443|7.677646|5.074940|4.479421|5.056240|7.630896|12.882809|36.858105| |2.424077|2.987498|3.424708|4.552169|5.202495|3.974759|3.159970|3.741507|8.048630|0.196863|9.507890|6.330988|4.359735|3.702738|3.898365|5.123110|7.528339|13.395446|36.858105| |2.203320|2.650937|2.957870|3.724456|4.203902|3.449083|2.814850|3.376251|5.824587|0.163805|6.804950|4.477259|3.383403|2.977821|3.146750|3.968044|5.138522|8.074291|14.832918|53.358707| |1.916189|2.248234|2.479916|3.009997|3.297647|2.809528|2.365258|2.796192|4.297999|0.120510|5.553080|3.882338|3.042042|2.781014|3.027604|3.852990|4.672680|7.331675|8.581346|19.335007|36.858105| |1.815187|2.113227|2.338368|2.817048|3.031237|2.586608|2.203370|2.559835|3.889897|0.105264|5.430935|4.060458|3.203721|3.014822|3.409079|4.507804|5.249560|8.381266|7.181684|11.035183|14.650432|53.358707| |1.936706|2.277403|2.555157|3.135649|3.356905|2.794444|2.363114|2.714786|4.393762|0.112835|6.571293|5.322958|4.016979|3.794501|4.454774|6.506088|7.929035|14.706250|8.146119|9.565295|8.459827|19.617546|53.358707| |1.714322|1.967373|2.123448|2.479770|2.688720|2.395450|2.069904|2.431138|3.278617|0.095416|4.168483|2.879506|2.385261|2.212598|2.370333|2.853072|3.263377|4.370065|5.004277|9.915151|10.815513|9.735413|6.666949|388.023441| |1.502486|1.697309|1.825427|2.094131|2.229698|2.009775|1.769363|2.038313|2.653013|0.075526|3.546807|2.548352|2.171148|2.073151|2.262254|2.699339|2.934226|3.746954|3.807342|6.421662|6.829661|9.025405|6.208777|74.182164|36.858105| |1.380170|1.539120|1.639778|1.846653|1.950586|1.789137|1.599489|1.820100|2.253801|0.064561|2.982214|2.133274|1.859283|1.784060|1.924613|2.233507|2.391270|2.913052|3.008796|4.940162|4.622239|5.948111|4.575252|50.002006|12.678235|36.858105| |1.289166|1.428128|1.505392|1.678603|1.781520|1.659050|1.491163|1.707855|2.041058|0.058937|2.727629|1.941339|1.712955|1.644437|1.757235|2.006290|2.138531|2.539490|2.602242|4.156357|3.719956|4.880750|3.930604|36.668435|7.637290|14.453225|36.858105| |2.916545|3.767318|4.472557|6.569313|7.923697|5.272403|3.993713|4.571569|13.555359|0.263654|11.092832|6.737505|4.713340|3.820961|3.802246|4.654842|6.644697|7.974474|14.250396|11.505489|5.518429|6.509288|7.308689|27.855799|3.055925|2.544117|2.244760|73.516695| |3.822156|5.038043|7.699465|12.554072|7.357257|4.945788|4.435363|3.695237|6.082283|0.129407|6.816245|5.285259|4.736033|4.128166|3.954950|4.262409|4.928606|4.479698|4.965147|5.400045|3.248000|4.210951|4.775669|18.597709|2.228664|1.948043|1.747106|12.151259|36.858105| |17.566835|8.838530|7.028106|4.674561|3.946860|4.205811|5.682013|3.275324|3.007561|0.077075|3.728136|2.650021|2.762056|2.499370|2.234024|2.173818|2.336303|2.163640|2.310412|2.843508|1.835975|2.393453|2.570314|11.644894|1.450612|1.332470|1.243782|4.880496|3.795690|0.500000| |17.573335|8.835680|5.620136|4.167187|3.941338|4.710669|7.140803|3.815841|3.018350|0.080241|3.730306|2.546297|2.617172|2.316364|2.062235|2.027029|2.216557|2.083140|2.248753|2.800479|1.804880|2.334505|2.484243|11.561164|1.433243|1.320769|1.241747|4.727266|3.254115|0.301495|0.500000| |17.532409|8.856356|6.369817|4.469942|3.963469|4.411528|6.178972|3.483715|3.018680|0.079836|3.589092|2.466677|2.466870|2.210551|2.020020|2.019950|2.207041|2.114112|2.323892|2.924815|1.870700|2.392989|2.522430|12.062524|1.481293|1.370253|1.279330|4.936171|3.565955|0.302183|0.302019|0.500000| |7.047760|8.968531|17.702267|8.967726|5.647119|4.970311|5.696107|3.560516|4.044186|0.096999|4.757746|3.467889|3.486797|3.117500|2.835823|2.826691|3.086917|2.837472|3.084378|3.672528|2.307199|2.990428|3.260858|14.178984|1.736069|1.568864|1.439124|6.880446|7.289580|0.210022|0.142775|0.173596|0.500000| |7.008459|8.949988|5.689708|4.938256|5.626820|8.948183|17.703051|7.223298|4.125476|0.114930|4.889685|3.073444|3.022845|2.535071|2.244357|2.264542|2.589284|2.476437|2.757890|3.420407|2.149846|2.732734|2.900482|13.637911|1.653334|1.508169|1.417978|5.949284|3.546923|0.144693|0.216383|0.164458|0.124885|0.500000| |3.383869|4.328297|3.977820|4.502391|6.496758|8.776120|5.992421|17.546306|6.405382|0.240551|6.831068|3.700329|3.232224|2.625424|2.409431|2.584884|3.157303|3.271302|3.938374|5.034609|3.015363|3.656133|3.781307|18.954136|2.182325|1.952739|1.830053|8.426692|3.513625|0.081364|0.092820|0.089250|0.090530|0.158229|0.500000| |3.899860|4.860070|4.036353|4.170195|5.535131|8.874668|7.509425|17.601075|4.797319|0.150469|5.786292|3.340634|3.139153|2.563938|2.285813|2.359562|2.783136|2.734503|3.086059|3.872974|2.422887|3.048332|3.207661|15.356666|1.840818|1.666331|1.577424|6.477849|3.183275|0.091696|0.113672|0.099040|0.091696|0.237496|0.303046|0.500000| |3.320629|4.255529|3.940482|4.499965|6.566165|8.706876|5.857068|17.549822|6.720442|0.221532|8.751663|4.482959|4.025887|3.115220|2.743004|2.874477|3.541640|3.448316|3.866873|4.665046|2.883993|3.657988|3.937004|17.542247|2.094915|1.852974|1.745101|8.074468|3.519022|0.082064|0.092839|0.083646|0.089763|0.153804|0.302589|0.303729|0.500000| |2.988338|3.835591|4.031114|5.103701|7.045441|6.199587|4.492520|6.227490|9.372764|0.224277|25.975755|9.486806|7.488329|4.880684|4.093286|4.346172|5.890000|5.080085|5.171260|5.528064|3.432887|4.582996|5.364423|19.260325|2.343941|2.006087|1.860807|10.567197|4.348743|0.078119|0.080278|0.074568|0.094305|0.108809|0.148199|0.135039|0.226632|0.500000| |3.010900|3.694094|4.040104|4.743241|5.078210|4.449595|3.855865|3.948509|5.155176|0.118792|9.698697|8.928702|17.707035|8.910222|5.640866|4.958223|5.638289|4.129756|3.789883|4.141807|2.718913|3.810678|4.580858|15.602559|1.989399|1.727181|1.605088|7.517812|4.392617|0.083365|0.080387|0.073156|0.100204|0.093915|0.094667|0.096738|0.124215|0.222586|0.500000| |2.397507|2.743255|3.066065|3.418904|3.315232|2.917103|2.695197|2.634090|3.396449|0.081335|5.671412|5.643616|8.939178|17.716840|8.910884|5.654371|4.948402|3.575491|3.075279|3.477828|2.403815|3.513998|4.269318|13.988175|1.859281|1.623019|1.507870|5.690394|3.607707|0.068940|0.063577|0.059825|0.082486|0.067517|0.066666|0.066941|0.079112|0.114982|0.215518|0.500000| |2.011032|2.282434|2.599934|2.967738|2.849097|2.444230|2.232519|2.238052|3.077382|0.074471|4.921095|4.935592|5.640441|8.902554|17.727478|8.922228|5.635505|4.114724|3.279808|3.745017|2.702054|4.156713|5.234721|15.463149|2.118914|1.823656|1.671883|5.656872|3.405969|0.057400|0.052701|0.051792|0.071324|0.056036|0.058959|0.056453|0.066131|0.092662|0.124020|0.214363|0.500000| |1.974707|2.288575|2.634144|3.160456|3.121994|2.587036|2.279650|2.397062|3.657045|0.088379|5.711348|5.644139|4.960932|5.652897|8.907900|17.740135|8.959995|7.081502|4.789338|5.326629|3.998098|6.678670|9.656704|21.136796|2.898684|2.378656|2.116569|7.395995|3.765357|0.055067|0.051351|0.051770|0.070937|0.056766|0.065183|0.059088|0.070531|0.099633|0.107645|0.124126|0.214575|0.500000| |1.478492|1.671053|1.785669|2.047282|2.203757|2.000980|1.754878|2.055097|2.645752|0.075769|3.628265|2.601983|2.219328|2.116220|2.302421|2.738766|2.981983|3.770942|3.711480|6.040731|6.299658|9.050950|6.375449|56.229587|17.639009|8.870601|7.206224|5.282200|2.154849|0.039645|0.039390|0.040270|0.046971|0.045724|0.060867|0.051600|0.059443|0.067049|0.056517|0.052713|0.059797|0.081186|0.500000| |1.502966|1.696256|1.843238|2.118922|2.220051|1.977653|1.749384|1.973677|2.625426|0.073070|3.536068|2.609439|2.230031|2.161864|2.405190|2.903801|3.083220|3.935346|3.848949|6.257025|6.662514|9.881090|6.771551|56.586070|17.630301|8.889087|5.882218|5.461324|2.301463|0.040563|0.039658|0.041098|0.049059|0.045175|0.058035|0.049495|0.056318|0.064464|0.056170|0.053697|0.063026|0.088956|0.302301|0.500000| |1.372547|1.524403|1.629563|1.826364|1.906649|1.745449|1.572014|1.757426|2.172006|0.061807|2.836211|2.037376|1.785315|1.719306|1.855743|2.143899|2.280019|2.752064|2.877020|4.707764|4.246673|5.370372|4.237202|44.742304|8.658252|17.675904|9.177390|4.398640|1.940434|0.036862|0.036357|0.038044|0.043563|0.041124|0.052347|0.044808|0.049240|0.052977|0.046135|0.043578|0.049044|0.063555|0.171694|0.210264|0.500000| |1.220604|1.342325|1.409390|1.556994|1.642769|1.540724|1.397204|1.583906|1.854415|0.053500|2.466886|1.757050|1.566538|1.508531|1.604653|1.811121|1.917178|2.236899|2.301690|3.626425|3.131844|4.094275|3.399029|29.752686|5.480212|9.110656|17.718769|3.601437|1.616336|0.032736|0.032704|0.033769|0.037571|0.037062|0.047087|0.040932|0.044716|0.047068|0.041009|0.038679|0.042632|0.052912|0.142455|0.127967|0.219202|0.500000| |1.281650|1.421598|1.491885|1.664710|1.781426|1.667218|1.493307|1.732952|2.054148|0.059613|2.783181|1.974438|1.743454|1.670125|1.778512|2.025517|2.164672|2.558324|2.589684|4.084099|3.652130|4.893612|3.979610|34.077312|6.922691|9.085177|17.697207|3.959761|1.719885|0.034324|0.034428|0.035184|0.039466|0.039552|0.051487|0.044490|0.049617|0.053010|0.045447|0.042550|0.046920|0.059054|0.215413|0.148257|0.173645|0.289046|0.500000| |3.421065|4.358959|6.085912|8.827027|6.400389|4.476854|3.969735|3.497691|5.831541|0.129522|6.222688|4.649259|3.987486|3.548754|3.552232|3.999137|4.653580|4.635071|5.484197|6.143526|3.603188|4.535989|4.997842|20.639145|2.416558|2.109443|1.869460|13.459031|17.597255|0.092760|0.081728|0.092030|0.162103|0.090381|0.096201|0.083637|0.091624|0.108569|0.101880|0.086278|0.086393|0.102271|0.063897|0.069459|0.058868|0.047993|0.050670|0.500000| |3.313580|4.238812|5.837979|8.757914|6.583939|4.504213|3.923649|3.537951|6.300271|0.129840|7.852251|6.878918|6.004113|5.228954|5.081389|5.590377|6.544990|5.410409|5.529344|5.677815|3.474960|4.659113|5.543105|19.222482|2.339036|2.013712|1.802744|12.778646|17.644508|0.092258|0.080958|0.084924|0.153197|0.089436|0.092908|0.084273|0.097499|0.133736|0.143610|0.120561|0.116414|0.130833|0.063346|0.067715|0.055272|0.046032|0.049550|0.303181|0.500000| |3.933010|4.884110|7.568062|8.910635|5.526705|4.181005|4.039667|3.192807|4.560349|0.103113|5.440816|4.314550|4.161879|3.843413|3.688865|3.797651|4.093253|3.685429|3.920693|4.468890|2.794415|3.675653|4.121756|16.487741|2.019015|1.789482|1.613335|8.772252|17.585955|0.113395|0.091359|0.102322|0.241093|0.091776|0.083906|0.078989|0.084352|0.100479|0.109363|0.096898|0.091317|0.095070|0.054167|0.058189|0.049809|0.041758|0.044020|0.301901|0.302902|0.500000| 1534.671392 -8941.251366 3383.491514 -182.045462 -4205.133923 2669.114577 -1536.019345 2.000878 408B000000000014 44208E7D530A9054 43A4933FC82102E5 417DB09100000000 37D399AAD7874900 43590158CFAF4CAB