Version2.0 2020-08-09T01:33:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@@H]2[C@H](Sc3nnc(n3N2)C)C(=O)Nc4cc(ccc4C)C C09237392 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@H]2[C@H](Sc3nnc(n3N2)C)C(=O)Nc4cc(ccc4C)C C01[X(C21H23N5O1S1)] 147 C1 470 Cc1ccc(cc1)[C@H]1Nn2c(S[C@@H]1C(=O)Nc1cc(C)ccc1C)nnc2C Cc1ccc(cc1)[C@H]1Nn2c(S[C@@H]1C(=O)Nc1cc(C)ccc1C)nnc2C Cc1ccc(cc1)[C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc4cc(C)ccc4C InChIKey=QHOQDPAKSSUXJK-MOPGFXCFSA-N InChI=1S/C21H23N5OS/c1-12-6-9-16(10-7-12)18-19(28-21-24-23-15(4)26(21)25-18)20(27)22-17-11-13(2)5-8-14(17)3/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19+/m1/s1 InChI=1/C21H23N5OS/c1-12-6-9-16(10-7-12)18-19(28-21-24-23-15(4)26(21)25-18)20(27)22-17-11-13(2)5-8-14(17)3/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19+/m1/s1/f/h22H Cc1ccc(cc1)[C@@H]2[C@H](Sc3nnc(n3N2)C)C(=O)Nc4cc(ccc4C)C C01[X(C21H23N5O1S1)] 147 C01 470 Cc1ccc(cc1)[C@H]1Nn2c(S[C@@H]1C(=O)Nc1cc(C)ccc1C)nnc2C C[C]1[CH][CH][C]([CH][CH]1)[C@H]1NN2C(=[N][N][C]2S[C@@H]1C(=O)N[C]1[CH][C]([CH][CH][C]1C)C)C C[C]1[CH][CH][C]([CH][CH]1)[C@H]2NN3[C]([N]N=C3C)S[C@@H]2C(=O)N[C]4[CH][C](C)[CH][CH][C]4C InChIKey=QHOQDPAKSSUXJK-MOPGFXCFSA-N InChI=1S/C21H23N5OS/c1-12-6-9-16(10-7-12)18-19(28-21-24-23-15(4)26(21)25-18)20(27)22-17-11-13(2)5-8-14(17)3/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19+/m1/s1 InChI=1/C21H23N5OS/c1-12-6-9-16(10-7-12)18-19(28-21-24-23-15(4)26(21)25-18)20(27)22-17-11-13(2)5-8-14(17)3/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19+/m1/s1/f/h22H 2741.6833837208 -1553.2078974 1-A 13011.9474 104 366 470 |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| -91.97272 -20.54633 -15.66416 -15.63670 -15.61438 -15.56853 -15.56728 -11.37602 -11.32497 -11.30599 -11.30303 -11.30037 -11.28275 -11.25567 -11.25477 -11.24876 -11.24678 -11.24659 -11.24454 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|2.363387|2.592608|2.796921|2.940209|2.838184|2.627605|2.524648|2.792681|0.076958|3.237227|0.085495|20.606960|2.317383|2.794543|2.505392|1.897556|2.980640|3.174699|1.714751|4.328770|8.001685|6.978455|7.894127|13.701237|36.858105| |2.429938|2.599127|2.714066|2.755353|2.673866|2.565668|2.532893|2.557689|0.069127|2.914526|0.079523|18.197045|2.112541|2.564775|2.331180|1.774254|2.758807|2.966664|1.624641|3.719478|6.565695|6.203728|6.901233|7.990422|13.758578|36.858105| |2.716136|2.913636|2.947573|2.955988|2.930172|2.900007|2.892546|2.738816|0.072052|3.142318|0.088388|18.848035|2.208069|2.660361|2.430095|1.866304|2.914831|3.185366|1.714874|3.962844|6.614356|7.062856|8.005389|6.927283|7.920607|13.746026|36.858105| |3.009567|3.379725|3.407913|3.514935|3.602835|3.576802|3.464605|3.350771|0.085815|3.997637|0.114468|22.630214|2.595096|3.060544|2.773265|2.149137|3.426639|3.808035|1.953290|5.244775|8.145041|10.728891|13.625603|7.870809|6.764960|7.873213|13.758871|36.858105| |3.310298|3.712673|3.500381|3.527417|3.780835|4.064375|4.022353|3.401516|0.083953|3.972216|0.121490|21.793901|2.608370|3.078289|2.833938|2.222620|3.523843|3.993727|2.045584|4.686236|6.973408|9.059797|7.494500|4.994504|4.401937|5.008035|7.564025|12.601124|36.858105| |2.070633|2.241856|2.443488|2.568780|2.449294|2.247526|2.162906|2.450914|0.069203|2.768346|0.072174|18.522907|2.114487|2.592978|2.329943|1.747263|2.706735|2.831691|1.583536|3.534558|6.829724|5.236715|5.022497|7.580538|12.607875|7.535079|5.012082|4.402802|3.262863|36.858105| |17.532437|8.854427|6.313579|4.464611|3.964426|4.427994|6.212564|3.026669|0.078410|2.799001|0.078515|15.728961|2.095593|2.510370|2.462145|2.014772|3.084250|3.685572|2.001302|2.984490|5.142776|4.175468|3.063188|2.692169|2.538283|2.668689|3.026574|3.301735|3.644676|2.199025|0.500000| |17.573508|8.834972|5.626514|4.189884|3.945454|4.708164|7.113433|3.011172|0.077021|2.691499|0.076570|15.272091|2.113706|2.548997|2.554238|2.121125|3.192299|3.859031|2.168141|2.710370|4.610848|3.703137|2.604502|2.296397|2.138422|2.210585|2.480202|2.739346|3.084729|1.883469|0.302009|0.500000| |17.571900|8.838181|7.057310|4.692293|3.946587|4.202383|5.656480|3.013932|0.080154|2.652044|0.072726|15.203853|2.075935|2.498060|2.486411|2.054740|3.112107|3.729971|2.081124|2.751790|4.874048|3.664371|2.622843|2.380982|2.231769|2.272577|2.478435|2.690204|2.860710|1.993506|0.302210|0.301582|0.500000| |6.996505|8.913509|17.705697|8.953230|5.641004|4.968232|5.665685|4.097903|0.114217|3.456463|0.089283|19.178800|2.531603|2.961264|2.884858|2.394789|3.776275|4.611259|2.343037|3.756574|7.056806|4.685396|3.296425|3.043908|2.748048|2.665122|2.828124|3.153134|3.141857|2.449015|0.170314|0.142567|0.210598|0.500000| |4.093904|5.632350|8.941722|17.727196|8.917914|5.659908|4.971245|7.023656|0.225435|5.230528|0.121039|27.700768|3.543744|3.940356|3.737541|3.146287|5.303139|6.651137|2.922777|5.638471|11.555798|5.979485|3.834422|3.584767|3.008515|2.741137|2.847791|3.314962|3.183929|2.690824|0.104481|0.096612|0.111475|0.216940|0.500000| |4.091584|5.630233|4.970173|5.659631|8.903432|17.728455|8.942669|6.948812|0.140660|5.918862|0.194948|28.271993|4.103919|4.540252|4.496975|4.009216|6.718507|9.873084|3.845807|4.710361|6.962945|6.075332|3.532993|2.911908|2.471573|2.422366|2.747553|3.389476|3.948204|2.121323|0.103270|0.112070|0.097024|0.107801|0.124215|0.500000| |6.988878|8.909729|5.666312|4.969109|5.637526|8.950513|17.700561|4.082840|0.096420|3.639734|0.109633|19.380676|2.713521|3.191173|3.191373|2.712500|4.195095|5.362804|2.739354|3.448465|5.496573|4.746924|3.109955|2.606253|2.327282|2.376752|2.740147|3.230822|3.889914|2.001051|0.165754|0.214429|0.143777|0.124258|0.107812|0.216881|0.500000| |3.027940|3.908747|4.167014|5.390736|7.395799|6.249783|4.526831|9.474938|0.223546|5.750246|0.149193|33.360418|5.971912|6.340860|6.790955|7.260204|13.351255|25.889064|6.920664|4.213974|6.958843|4.731694|2.817324|2.537635|2.160559|2.029046|2.164507|2.539673|2.656299|1.949941|0.075518|0.081003|0.079208|0.097471|0.138016|0.177641|0.108568|0.500000| |2.255339|2.662982|2.758870|3.201913|3.722759|3.510432|2.948401|4.322712|0.117830|3.478956|0.093776|24.370281|4.710205|6.177163|8.157192|8.884266|9.017485|8.230459|17.535248|2.791351|4.761394|3.313851|2.078428|1.934258|1.701585|1.608480|1.689083|1.913662|1.988381|1.579332|0.057010|0.062057|0.060592|0.069010|0.086682|0.103001|0.076256|0.207429|0.500000| |2.320363|2.739669|2.718627|3.097646|3.781277|3.857332|3.188132|4.287830|0.107557|3.627762|0.104320|24.557065|4.754252|6.200349|8.127574|8.911329|9.093937|8.693037|17.555150|2.838093|4.651985|3.472790|2.153427|1.959530|1.720999|1.647239|1.758201|2.012449|2.147178|1.574799|0.058915|0.064997|0.060911|0.066783|0.080716|0.122007|0.084943|0.193744|0.300761|0.500000| |1.946977|2.246195|2.280730|2.588429|3.005075|2.936311|2.507403|3.488729|0.093173|3.082616|0.085901|22.790404|4.509465|6.631909|9.995413|9.078431|7.690899|6.362852|17.632140|2.487750|4.180791|3.035838|1.915774|1.785025|1.580707|1.501176|1.577099|1.777580|1.855699|1.471346|0.050071|0.054090|0.051953|0.057547|0.069988|0.088981|0.066672|0.138234|0.301040|0.300227|0.500000| |2.953851|3.601420|3.661556|4.216000|5.011169|4.884784|4.073960|5.156711|0.121195|7.667509|0.250045|36.720276|3.909976|4.345979|3.803436|2.978638|5.033138|5.661788|2.585302|9.491464|10.888194|26.111491|9.249464|5.857907|4.300976|4.062629|4.825598|7.327621|7.474729|3.317617|0.083956|0.076251|0.072913|0.088461|0.108158|0.137123|0.102709|0.097534|0.068715|0.074257|0.063951|0.500000| |2.410105|2.777151|3.111635|3.532709|3.477777|3.032574|2.754556|3.655959|0.103345|4.501772|0.110873|29.253972|3.019280|3.537481|3.074860|2.322184|3.764676|3.962086|2.035624|6.814123|13.852429|9.773425|8.966559|17.774992|8.916272|5.671421|4.984760|5.629227|4.083385|7.041788|0.069415|0.060477|0.063299|0.082909|0.104193|0.079198|0.068710|0.073370|0.056074|0.055964|0.051588|0.148932|0.500000| |2.238537|2.341140|2.428833|2.430980|2.344672|2.266563|2.265384|2.242246|0.060993|2.503819|0.068484|15.954634|1.889671|2.322510|2.127027|1.613106|2.476692|2.645758|1.489025|3.081709|5.501950|4.934056|4.966095|5.661476|8.915964|17.708634|8.935308|5.628361|4.096620|6.958659|0.068469|0.056957|0.058760|0.067160|0.067393|0.059666|0.059674|0.050731|0.041031|0.041906|0.038451|0.092114|0.124301|0.500000| |2.672689|2.782030|2.740593|2.683963|2.665699|2.706207|2.764548|2.465395|0.064608|2.767149|0.079003|16.738896|2.013215|2.450317|2.263124|1.739262|2.682578|2.931594|1.616383|3.329936|5.551336|5.713174|5.673493|4.979204|5.647443|8.944865|17.705015|8.959404|7.045967|4.091030|0.083931|0.068650|0.067539|0.073376|0.071086|0.071739|0.074379|0.055779|0.044197|0.046288|0.041475|0.113504|0.108046|0.216770|0.500000| |2.933735|3.306058|3.115402|3.222428|3.586475|3.898138|3.711607|3.366213|0.082091|4.067054|0.130222|22.794963|2.732077|3.240828|2.965345|2.306536|3.643669|4.060506|2.104939|4.546723|6.575629|8.803769|6.508164|4.513123|3.926548|4.304365|5.943138|8.777562|17.495630|3.004925|0.087256|0.077688|0.071057|0.077340|0.081331|0.110525|0.101575|0.073949|0.056077|0.061597|0.053225|0.228299|0.106343|0.100163|0.155968|0.500000| |3.987748|4.666654|4.256423|4.237367|4.619574|5.183725|5.216904|3.912646|0.094255|4.417592|0.136185|22.855652|2.781958|3.233757|3.005754|2.402558|3.854777|4.526565|2.226167|5.099636|7.476731|9.303893|6.733694|4.592451|3.941686|4.264593|5.818094|8.813450|17.547284|3.017061|0.121401|0.102011|0.092759|0.102335|0.101984|0.135693|0.137454|0.083684|0.060398|0.065455|0.055455|0.212658|0.108625|0.098877|0.150402|0.301410|0.500000| |3.251188|3.460721|3.191118|3.103016|3.245882|3.538135|3.669601|2.899517|0.072664|3.256890|0.098399|18.568775|2.281928|2.740074|2.554389|1.997484|3.105370|3.491584|1.866653|3.724451|5.795034|6.606174|5.561607|4.174156|3.962871|4.773935|7.306496|8.879191|17.593532|3.026785|0.102074|0.085281|0.078094|0.081244|0.078147|0.095525|0.101901|0.065674|0.050563|0.054553|0.047417|0.146001|0.096101|0.113963|0.226016|0.303287|0.301943|0.500000| |1.917242|2.090184|2.274171|2.430778|2.356862|2.155015|2.044258|2.419504|0.068641|2.772768|0.072031|19.266660|2.173461|2.684670|2.388588|1.771571|2.737648|2.816535|1.591921|3.488572|6.719848|5.085970|4.636377|6.856873|8.837389|5.796326|4.267328|3.946959|3.016107|17.554328|0.055913|0.048847|0.051278|0.062769|0.071060|0.057136|0.052659|0.053623|0.043927|0.043735|0.041241|0.090224|0.198099|0.148630|0.098676|0.079436|0.077573|0.077053|0.500000| |1.949124|2.071080|2.224541|2.295177|2.190683|2.044401|1.994627|2.171284|0.060954|2.418504|0.064017|16.222451|1.895382|2.348699|2.129911|1.595180|2.442849|2.552906|1.458873|2.985453|5.645969|4.448004|4.172806|5.585249|8.839228|7.219282|4.738463|3.939687|3.013917|17.577802|0.057867|0.049553|0.052282|0.062309|0.066109|0.053838|0.051838|0.049134|0.040404|0.040421|0.037844|0.080724|0.141091|0.220331|0.112897|0.077249|0.076817|0.079966|0.301680|0.500000| |2.127534|2.304928|2.563641|2.694543|2.507499|2.265001|2.186468|2.496263|0.071696|2.752300|0.070592|18.355357|2.111621|2.582808|2.331935|1.757080|2.724321|2.861487|1.597996|3.515816|7.094018|4.975856|4.571131|6.620518|8.847742|5.960836|4.336029|3.957310|3.025266|17.542968|0.062479|0.053306|0.057546|0.072554|0.079951|0.058704|0.055693|0.055212|0.044628|0.043970|0.041165|0.086784|0.185280|0.154966|0.100596|0.076769|0.080025|0.078002|0.302351|0.301689|0.500000| 1551.746950 -9126.251959 3463.487241 -183.873762 -4294.891531 2741.683581 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