Version2.1 2021-01-24T09:45:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(c4c(s3)CCC4)C(=O)N)c5ccco5 C02660894 RHF 6-31G(d) (6D,7F) c1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(c4c(s3)CCC4)C(=O)N)c5ccco5 C01[X(C22H19N5O3S2)] 147 C1 526 O=C(Nc1sc2c(c1C(=O)N)CCC2)CSc1nnc(n1c1ccccc1)c1ccco1 O=C(Nc1sc2c(c1C(=O)N)CCC2)CSc1nnc(n1c1ccccc1)c1ccco1 NC(=O)c1c(NC(=O)CSc2nnc(n2c3ccccc3)c4occc4)sc5CCCc15 InChIKey=JMCFWAQEGQCCDI-UHFFFAOYSA-N InChI=1S/C22H19N5O3S2/c23-19(29)18-14-8-4-10-16(14)32-21(18)24-17(28)12-31-22-26-25-20(15-9-5-11-30-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H2,23,29)(H,24,28) InChI=1/C22H19N5O3S2/c23-19(29)18-14-8-4-10-16(14)32-21(18)24-17(28)12-31-22-26-25-20(15-9-5-11-30-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H2,23,29)(H,24,28)/f/h24H,23H2 c1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(c4c(s3)CCC4)C(=O)N)c5ccco5 C01[X(C22H19N5O3S2)] 147 C01 526 O=C(Nc1sc2c(c1C(=O)N)CCC2)CSc1nnc(n1c1ccccc1)c1ccco1 O=C(N[C]1SC2=[C]([C]1C(=O)N)CCC2)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][CH][CH]1)C1=[CH][CH]=CO1 NC(=O)[C]1[C](NC(=O)CS[C]2[N][N][C](N2[C]3[CH][CH][CH][CH][CH]3)c4occc4)SC5=C1CCC5 InChIKey=JMCFWAQEGQCCDI-UHFFFAOYSA-N InChI=1S/C22H19N5O3S2/c23-19(29)18-14-8-4-10-16(14)32-21(18)24-17(28)12-31-22-26-25-20(15-9-5-11-30-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H2,23,29)(H,24,28) InChI=1/C22H19N5O3S2/c23-19(29)18-14-8-4-10-16(14)32-21(18)24-17(28)12-31-22-26-25-20(15-9-5-11-30-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H2,23,29)(H,24,28)/f/h24H,23H2 3275.8861904834 -2136.0019107 1-A 26077.3303 121 405 526 |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|A|A|A|A|A|A|A|A| -91.97714 -91.96405 -20.63771 -20.55175 -20.53148 -15.63862 -15.61093 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|1.605505|1.682494|1.849507|1.937894|1.824231|1.662891|2.908999|2.041758|3.078695|3.601005|2.523144|20.018292|3.797432|4.444829|6.659698|8.856249|7.661979|12.885493|7.246220|5.085058|33.712247|3.803157|3.950586|5.528158|36.858105| |1.691569|1.779070|1.983418|2.102706|1.963958|1.764466|3.225255|2.284516|3.521109|4.182636|2.850398|22.111634|4.410807|4.836900|6.854340|9.645328|6.679560|8.064348|5.131282|4.070373|29.647668|3.150218|3.184759|4.099192|15.706941|73.516695| |1.441879|1.506080|1.640612|1.708624|1.617701|1.487904|2.543382|1.806707|2.707421|3.084658|2.156722|16.711182|3.002907|3.384111|5.300092|6.070961|5.178572|7.872409|6.363024|4.429741|27.090793|3.604263|4.043071|5.984333|14.083468|15.223015|53.358707| |3.561190|3.827039|4.849866|6.036336|5.126491|3.960570|10.270429|13.066971|10.741093|7.308596|5.335698|25.988517|3.082372|2.500615|4.208163|3.032660|1.922305|1.747892|1.562198|1.557773|12.626758|1.395578|1.318249|1.397367|1.772520|3.481348|2.171677|36.858105| |2.917538|3.051151|3.626509|4.268545|3.923242|3.222940|6.865791|7.491342|8.497682|5.943420|4.083345|21.253220|2.664941|2.207290|3.697384|2.742801|1.759212|1.624135|1.457363|1.443051|11.514529|1.300344|1.239925|1.316357|1.664896|3.269876|2.062416|14.178948|36.858105| |2.888190|2.984629|3.387687|3.785483|3.591976|3.123340|5.519424|5.208798|5.909160|4.582690|3.293869|18.269146|2.274926|1.938988|3.301608|2.417698|1.575379|1.460565|1.326410|1.320222|10.469579|1.201375|1.145266|1.206937|1.487313|2.884485|1.858033|8.596783|13.269408|36.858105| |3.480719|3.635429|4.105850|4.474462|4.189587|3.696302|6.085974|5.378851|5.683170|4.572428|3.456869|19.386408|2.329339|1.993951|3.439872|2.452447|1.599278|1.470383|1.340050|1.344583|10.748062|1.224932|1.159116|1.215297|1.480989|2.854769|1.843333|8.804941|8.603017|14.212970|36.858105| |4.170319|4.524648|5.568373|6.403644|5.492601|4.487738|8.777406|7.880083|7.235476|5.720302|4.497636|23.922102|2.758553|2.308508|3.976851|2.786817|1.792234|1.627670|1.472227|1.481410|12.006895|1.338452|1.258262|1.322071|1.631608|3.160385|2.009122|14.154122|8.617659|8.626921|14.189759|73.516695| |17.720283|8.918236|5.647411|4.968310|5.647885|8.918288|4.924309|3.050402|3.511505|3.530164|3.088794|22.308852|2.416591|2.249398|4.254941|2.638974|1.769519|1.572678|1.475786|1.551064|12.836155|1.432254|1.306123|1.322885|1.496299|2.780421|1.841649|3.011539|2.554377|2.575131|3.062320|6.216422|0.500000| |8.908011|17.726866|8.933914|5.661869|4.949599|5.642379|5.681827|3.443835|3.946209|3.997217|3.550374|25.472144|2.704842|2.480147|4.662032|2.881831|1.910305|1.689131|1.570222|1.643490|13.699280|1.504320|1.367436|1.399184|1.611859|3.008739|1.975333|3.307585|2.718671|2.699892|3.255288|6.901002|0.214860|0.500000| |5.637981|8.884619|17.734975|8.940378|5.643892|4.949438|9.815006|5.428816|5.953478|6.079677|5.739601|36.521923|3.648491|3.092954|5.559564|3.520006|2.239447|1.961466|1.771483|1.822672|15.372487|1.628935|1.489128|1.556862|1.901930|3.635256|2.296246|4.693890|3.553205|3.292699|3.918875|9.278978|0.123980|0.214344|0.500000| |5.638537|4.949961|5.643246|8.937508|17.730074|8.885680|9.822248|5.759237|6.187125|6.101687|5.564976|33.565556|3.487031|2.936784|5.206124|3.391093|2.159333|1.903627|1.721112|1.764207|14.755902|1.578394|1.461379|1.517726|1.855064|3.570733|2.238298|5.157205|4.089652|3.641701|4.044447|9.071323|0.123989|0.107486|0.124398|0.500000| |8.907370|5.642194|4.948664|5.660829|8.932858|17.726361|5.683100|3.525945|4.013143|4.002298|3.505616|24.366449|2.633970|2.394124|4.440293|2.806552|1.857686|1.650113|1.533253|1.598400|13.239708|1.462609|1.344547|1.369302|1.581709|2.969571|1.936615|3.463061|2.942155|2.887929|3.333162|6.826602|0.214842|0.124051|0.107476|0.214370|0.500000| |2.577407|2.845968|3.448280|3.728507|3.181517|2.689631|6.254828|4.078258|6.458768|9.565844|6.742006|56.277111|17.615748|8.883882|10.963769|9.677926|4.754773|3.863677|3.060164|2.983104|26.540047|2.427224|2.230778|2.493448|3.869824|8.197029|4.194955|3.118040|2.711805|2.304249|2.345168|4.921872|0.063314|0.073121|0.101942|0.087798|0.067269|0.500000| |2.597383|2.742327|3.254445|3.748304|3.406188|2.829743|6.254386|4.075257|6.441733|9.525389|6.732188|56.273343|17.615174|8.881868|10.946505|9.698252|4.759876|3.858154|3.064603|2.993774|26.667155|2.433099|2.251372|2.494445|3.844387|8.195194|4.147446|3.121098|2.746631|2.313938|2.328847|4.857842|0.063798|0.068931|0.090764|0.098827|0.072207|0.303791|0.500000| |2.023227|2.143969|2.429587|2.598317|2.393753|2.118426|4.027940|2.744078|4.219468|5.346197|3.752937|31.561335|7.558740|9.247038|10.782881|25.857697|9.521927|7.436444|4.810682|4.309274|37.480480|3.218413|3.011709|3.592502|7.619862|17.818951|6.771644|2.272269|2.075653|1.813522|1.819198|3.660432|0.051311|0.056066|0.069499|0.067655|0.055030|0.207474|0.208802|0.500000| |1.501808|1.533776|1.592424|1.618470|1.581899|1.523723|2.252612|1.526418|2.151084|2.424095|1.840682|15.418072|2.425665|2.995047|5.691215|4.483273|4.234055|4.305462|5.930267|8.752627|41.633130|17.563749|8.663982|5.657660|3.295148|5.013197|4.225795|1.369633|1.275777|1.182491|1.208194|2.344178|0.040151|0.041589|0.044392|0.043898|0.041135|0.063613|0.064993|0.081801|0.500000| |1.476612|1.529408|1.594436|1.600768|1.541298|1.481827|2.237306|1.520394|2.148682|2.420910|1.830669|15.266168|2.418018|2.977842|5.599714|4.506117|4.285190|4.473036|6.298545|8.862639|40.439094|17.523175|8.653649|6.199142|3.428494|5.141027|4.463706|1.363809|1.269102|1.177194|1.204203|2.337346|0.039421|0.041819|0.045023|0.042412|0.039656|0.065026|0.063573|0.082672|0.302717|0.500000| |1.337211|1.364473|1.428783|1.467026|1.434131|1.368611|2.073715|1.433055|2.046620|2.287443|1.695046|13.711693|2.211797|2.627601|4.702481|4.113302|3.828756|4.462758|6.495410|6.574623|30.155830|8.811625|17.575588|8.816005|3.661881|5.361733|5.099683|1.292436|1.219313|1.126929|1.138299|2.191522|0.035643|0.036858|0.039932|0.040219|0.037050|0.058978|0.060908|0.079215|0.225568|0.175613|0.500000| 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|1.339079|1.379335|1.467368|1.515480|1.463494|1.375667|2.186898|1.530188|2.226052|2.500995|1.811314|14.393667|2.422977|2.837881|4.812144|4.724391|4.429578|6.144884|8.723205|6.008438|29.058917|5.663691|8.691068|17.558023|5.528081|7.348007|8.850816|1.371375|1.299844|1.190418|1.192403|2.297521|0.035375|0.037137|0.041380|0.041200|0.036975|0.066104|0.067438|0.095592|0.129909|0.130064|0.226677|0.190204|0.301981|0.500000| |1.383053|1.443271|1.559724|1.611712|1.530127|1.419360|2.372742|1.679069|2.488651|2.813622|1.991318|15.532783|2.717640|3.101153|5.002537|5.401319|4.799852|7.269622|7.053958|4.741762|27.008217|3.991688|4.721466|7.664513|9.252987|10.876461|26.152739|1.493219|1.417734|1.286722|1.281395|2.475702|0.036233|0.038830|0.044541|0.043017|0.037779|0.077048|0.075514|0.117064|0.093104|0.101202|0.117798|0.116748|0.229431|0.232356|0.500000| |1.397077|1.460865|1.595907|1.664991|1.573449|1.443246|2.494148|1.793801|2.707826|3.054879|2.105631|15.938691|2.843386|3.082076|4.804772|5.348332|4.262300|5.755164|4.777960|3.602858|22.943130|3.037469|3.375365|4.642038|9.517757|14.059677|26.043588|1.591034|1.522023|1.369106|1.350210|2.605416|0.036389|0.039096|0.045692|0.044523|0.038331|0.082327|0.080938|0.124866|0.074234|0.078187|0.088302|0.085190|0.132316|0.140994|0.311376|0.500000| |2.573481|2.675309|3.150151|3.693552|3.439194|2.846390|6.094560|6.509924|8.667061|5.996908|3.895958|20.427081|2.663078|2.200133|3.639776|2.772331|1.775635|1.651791|1.475488|1.449682|11.490598|1.303619|1.251007|1.335431|1.712170|3.387789|2.125900|8.846676|17.818630|8.430494|5.852358|10.455294|0.063286|0.066877|0.086588|0.101853|0.073301|0.075705|0.077650|0.058962|0.035448|0.035227|0.034226|0.032696|0.036277|0.036806|0.040406|0.043831|0.500000| 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