Version2.2 2021-02-18T07:23:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)c1ccc(cc1)c2nnc(n2N)SCC(=O)NCc3ccc(cc3)Cl C03294296 RHF 6-31G(d) (6D,7F) CC(C)(C)c1ccc(cc1)c2nnc(n2N)SCC(=O)NCc3ccc(cc3)Cl C01[X(C21H24Cl1N5O1S1)] 153 C1 491 O=C(NCc1ccc(cc1)Cl)CSc1nnc(n1N)c1ccc(cc1)C(C)(C)C O=C(NCc1ccc(cc1)Cl)CSc1nnc(n1N)c1ccc(cc1)C(C)(C)C CC(C)(C)c1ccc(cc1)c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2N InChIKey=XLYPVPNTVRHDJT-UHFFFAOYSA-N InChI=1S/C21H24ClN5OS/c1-21(2,3)16-8-6-15(7-9-16)19-25-26-20(27(19)23)29-13-18(28)24-12-14-4-10-17(22)11-5-14/h4-11H,12-13,23H2,1-3H3,(H,24,28) InChI=1/C21H24ClN5OS/c1-21(2,3)16-8-6-15(7-9-16)19-25-26-20(27(19)23)29-13-18(28)24-12-14-4-10-17(22)11-5-14/h4-11H,12-13,23H2,1-3H3,(H,24,28)/f/h24H CC(C)(C)c1ccc(cc1)c2nnc(n2N)SCC(=O)NCc3ccc(cc3)Cl C01[X(C21H24Cl1N5O1S1)] 153 C01 491 O=C(NCc1ccc(cc1)Cl)CSc1nnc(n1N)c1ccc(cc1)C(C)(C)C O=C(NC[C]1[CH][CH][C]([CH][CH]1)Cl)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C2=N[N][C](SCC(=O)NC[C]3[CH][CH][C](Cl)[CH][CH]3)N2N InChIKey=XLYPVPNTVRHDJT-UHFFFAOYSA-N InChI=1S/C21H24ClN5OS/c1-21(2,3)16-8-6-15(7-9-16)19-25-26-20(27(19)23)29-13-18(28)24-12-14-4-10-17(22)11-5-14/h4-11H,12-13,23H2,1-3H3,(H,24,28) InChI=1/C21H24ClN5OS/c1-21(2,3)16-8-6-15(7-9-16)19-25-26-20(27(19)23)29-13-18(28)24-12-14-4-10-17(22)11-5-14/h4-11H,12-13,23H2,1-3H3,(H,24,28)/f/h24H 2683.1289841257 -2013.2754062 1-A 33838.8272 113 378 491 |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|A|A| -104.83043 -91.96036 -20.53295 -15.66099 -15.62468 -15.59180 -15.57306 -15.56885 -11.35751 -11.32275 -11.30947 -11.30563 -11.27658 -11.26945 -11.25869 -11.25827 -11.25594 -11.25587 -11.25415 -11.25401 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|1.159085|1.207710|1.177390|1.154905|1.337004|1.408135|1.566095|1.663642|1.553618|1.398109|1.906731|2.822152|3.277753|2.355756|2.753591|2.558752|19.029192|3.462327|4.216558|6.670130|7.934591|7.554368|13.713374|36.858105| |1.096567|1.140492|1.119431|1.089720|1.253850|1.321861|1.459211|1.532834|1.432785|1.301353|1.733919|2.570435|2.923906|2.075053|2.464133|2.289681|16.235065|2.864149|3.291987|5.276778|5.783427|5.011837|7.886709|13.759047|36.858105| |1.075994|1.112172|1.093040|1.058466|1.218939|1.291318|1.422357|1.479197|1.376087|1.255752|1.664556|2.469765|2.788557|1.969809|2.351317|2.186789|15.253231|2.665440|3.016594|4.851455|5.217822|4.443591|6.862268|7.983549|13.778835|36.858105| |1.110900|1.142177|1.117418|1.083131|1.255065|1.335674|1.477080|1.533081|1.417566|1.290543|1.733305|2.570858|2.925124|2.074976|2.462397|2.292742|16.239918|2.862855|3.291142|5.276291|5.781293|5.011804|7.886733|6.882186|7.918145|13.779127|36.858105| |1.175925|1.209699|1.175069|1.147131|1.338470|1.424746|1.588084|1.663961|1.534416|1.384832|1.905928|2.822721|3.279472|2.355656|2.751199|2.563005|19.037056|3.460085|4.214833|6.669197|7.929217|7.554343|13.713700|7.977767|6.882162|7.983529|13.758750|36.858105| |1.002388|1.034234|1.023168|0.985027|1.124219|1.189373|1.297663|1.336758|1.248571|1.150724|1.482501|2.192189|2.422967|1.702931|2.067990|1.929467|12.884305|2.178302|2.378461|3.886412|3.892942|3.159241|4.215615|4.772548|7.038979|10.930273|7.039019|4.772529|448.794386| |17.573414|8.692389|6.866750|5.512640|6.848973|6.803205|4.710414|3.799572|3.812445|4.706174|2.994941|3.682543|3.135703|2.276217|3.561637|3.505778|13.699757|1.747628|1.547194|2.668530|1.960648|1.303115|1.229917|1.180374|1.118794|1.102148|1.141044|1.206394|8.249354|0.500000| |17.550682|8.740424|5.486567|6.919012|6.900149|5.644089|4.261061|3.798750|4.123483|5.345449|2.985973|3.544368|3.073164|2.301986|3.683060|3.792659|14.059148|1.749858|1.558558|2.721447|1.955079|1.303856|1.219841|1.169242|1.102027|1.080956|1.119341|1.189827|8.055394|0.301856|0.500000| |17.541883|8.774013|6.910959|7.065951|5.499434|4.678894|3.532222|3.108383|3.317247|4.218601|2.518261|3.099969|2.701441|1.984891|3.085356|3.104521|12.235084|1.560234|1.400088|2.434255|1.778250|1.193006|1.127433|1.088089|1.033284|1.015048|1.045763|1.102581|7.626560|0.302190|0.301175|0.500000| |6.909323|8.774821|17.541134|7.068565|5.499609|4.679147|3.531457|3.107046|3.318790|4.222030|2.519454|3.183365|2.733838|1.960799|3.004920|2.923262|11.942714|1.552675|1.386292|2.386183|1.775773|1.187998|1.131462|1.103389|1.052598|1.029498|1.051247|1.101848|7.769911|0.170076|0.140873|0.207452|0.500000| |5.487127|8.742087|17.554534|6.916238|6.904012|5.650142|4.261768|3.796175|4.129153|5.357308|2.990377|3.768107|3.156742|2.240299|3.464032|3.297451|13.341485|1.732297|1.527093|2.611626|1.949865|1.293054|1.228736|1.202257|1.142971|1.111311|1.131027|1.188484|8.350427|0.140121|0.122465|0.140877|0.301112|0.500000| |6.868702|8.692411|17.574456|5.512568|6.846858|6.803136|4.707715|3.796054|3.813493|4.709087|2.996316|3.826371|3.186984|2.239151|3.436973|3.246579|13.284897|1.736633|1.528171|2.604312|1.957069|1.296369|1.235127|1.200183|1.143733|1.120937|1.148218|1.205332|8.434084|0.204318|0.140109|0.170210|0.302169|0.301946|0.500000| |6.941146|8.710450|5.509274|17.553344|6.726422|4.577345|3.703745|3.693753|4.586784|6.691050|2.910513|3.414004|2.983219|2.261739|3.649660|3.820272|13.927482|1.719326|1.537393|2.699257|1.922657|1.285469|1.199422|1.161423|1.091862|1.059870|1.087240|1.155909|7.892222|0.140551|0.206476|0.174188|0.142946|0.140586|0.122278|0.500000| 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|6.539302|6.972502|6.545365|4.503731|8.874913|17.735416|9.029012|5.659450|4.984020|5.672485|4.157446|5.177637|4.111454|2.867551|4.520308|4.160024|16.322725|2.099977|1.806661|3.059545|2.285548|1.491283|1.407128|1.349895|1.275507|1.253339|1.297417|1.375752|9.324974|0.228188|0.154120|0.138923|0.138964|0.154396|0.228460|0.113584|0.113595|0.108852|0.500000| |3.788942|4.075423|3.790477|3.206974|5.609315|8.936063|17.742061|8.929055|5.674706|4.973488|7.167694|9.338176|6.482127|4.248377|6.706513|5.499466|21.994404|2.826192|2.318092|3.838712|2.893910|1.833434|1.712398|1.624796|1.517827|1.488518|1.553121|1.667980|10.899401|0.117027|0.101934|0.087507|0.087522|0.102050|0.117056|0.086169|0.086153|0.077788|0.218117|0.500000| |3.374037|4.056008|3.386543|3.928248|5.633322|4.983178|5.657316|8.895823|17.716953|8.970076|6.940666|6.693777|5.602388|4.539935|8.733366|8.951906|24.921933|2.826730|2.376495|4.125391|2.848622|1.829287|1.658546|1.597429|1.463938|1.395984|1.433928|1.558948|10.122555|0.088478|0.097652|0.080330|0.080559|0.098355|0.088760|0.114990|0.115316|0.089215|0.108066|0.124278|0.500000| |4.883854|6.808223|4.901057|7.602591|8.886116|5.666887|4.976404|5.660429|9.013266|17.769039|4.121433|4.562929|3.863848|2.960281|5.029323|5.210382|17.466233|2.104359|1.837445|3.205781|2.266633|1.491316|1.378511|1.335533|1.244150|1.197631|1.226697|1.314174|8.830597|0.115938|0.140110|0.114094|0.114405|0.141036|0.116223|0.230772|0.231904|0.148241|0.124005|0.107955|0.220100|0.500000| 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