Version2.1 2021-01-13T20:17:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)NN3C(=O)[C@@](NC3=O)(C)c4ccccc4)C)C C24875435 RHF 6-31G(d) (6D,7F) Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)NN3C(=O)[C@@](NC3=O)(C)c4ccccc4)C)C C01[X(C21H21N5O4S2)] 153 C1 530 O=C(NN1C(=O)N[C@](C1=O)(C)c1ccccc1)CSc1nc2sc(c(c2c(=O)n1C)C)C O=C(NN1C(=O)N[C@](C1=O)(C)c1ccccc1)CSc1nc2sc(c(c2c(=O)n1C)C)C CN1C(=O)c2c(C)c(C)sc2N=C1SCC(=O)NN3C(=O)N[C@@](C)(C3=O)c4ccccc4 InChIKey=PFOVVOAFVJYKLF-OAQYLSRUSA-N InChI=1S/C21H21N5O4S2/c1-11-12(2)32-16-15(11)17(28)25(4)20(22-16)31-10-14(27)24-26-18(29)21(3,23-19(26)30)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,23,30)(H,24,27)/t21-/m1/s1 InChI=1/C21H21N5O4S2/c1-11-12(2)32-16-15(11)17(28)25(4)20(22-16)31-10-14(27)24-26-18(29)21(3,23-19(26)30)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,23,30)(H,24,27)/t21-/m1/s1/f/h23-24H Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)NN3C(=O)[C@@](NC3=O)(C)c4ccccc4)C)C C01[X(C21H21N5O4S2)] 153 C01 530 O=C(NN1C(=O)N[C@](C1=O)(C)c1ccccc1)CSc1nc2sc(c(c2c(=O)n1C)C)C O=C(NN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][CH][CH][CH]1)CS[C]1[N][C]2SC(=[C]([C]2C(=O)N1C)C)C CN1[C]([N][C]2SC(=C(C)[C]2C1=O)C)SCC(=O)NN3C(=O)N[C@](C)([C]4[CH][CH][CH][CH][CH]4)C3=O InChIKey=PFOVVOAFVJYKLF-OAQYLSRUSA-N InChI=1S/C21H21N5O4S2/c1-11-12(2)32-16-15(11)17(28)25(4)20(22-16)31-10-14(27)24-26-18(29)21(3,23-19(26)30)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,23,30)(H,24,27)/t21-/m1/s1 InChI=1/C21H21N5O4S2/c1-11-12(2)32-16-15(11)17(28)25(4)20(22-16)31-10-14(27)24-26-18(29)21(3,23-19(26)30)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,23,30)(H,24,27)/t21-/m1/s1/f/h23-24H 3369.5156200138 -2174.240501 1-A 27767.1176 123 407 530 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98070 -91.97014 -20.56907 -20.56574 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596.34 634.28 642.72 652.92 656.51 668.46 699.39 761.92 797.11 798.22 845.78 907.77 927.02 952.87 966.10 976.33 1013.29 1019.58 1026.51 1091.37 1094.98 1104.21 1120.67 1126.02 1174.66 1205.16 1238.84 1256.66 1256.70 1258.00 1281.85 1345.33 1382.21 1383.53 1473.06 1506.01 1536.55 1547.95 1551.23 1563.50 1568.15 1594.65 1605.67 1626.56 1627.74 1658.07 1694.77 1700.99 1718.46 1729.61 1737.87 1739.93 1766.05 1793.16 1818.26 1822.10 1843.38 1864.66 1876.98 1887.81 1929.80 1938.44 1987.48 1989.96 2039.66 2072.11 2122.08 2132.79 2144.27 2218.64 2244.69 2256.53 2256.57 2275.85 2296.79 2303.61 2320.94 2339.54 2343.25 2346.93 2349.87 2352.69 2358.31 2360.94 2373.53 2389.55 2407.30 2438.43 2445.20 2513.86 2567.26 2584.21 2605.47 2790.14 2870.72 2904.86 2983.51 4615.35 4635.13 4651.76 4673.59 4684.13 4710.32 4734.99 4736.54 4754.17 4772.07 4780.97 4784.71 4791.02 4834.07 4851.20 4871.86 4894.78 4899.40 4901.55 5577.03 5584.89 0.436875 0.465985 0.466929 0.372102 -2173.803626 -2173.774516 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|2.726727|3.218351|2.990321|25.336102|4.895771|4.249272|4.747676|6.872858|9.727480|10.758706|9.807136|388.023441| |2.466292|2.965103|2.929315|26.622647|4.639621|3.712995|3.706088|5.437714|6.461208|6.998764|9.388409|74.866128|36.858105| |2.067789|2.401324|2.378908|20.684538|3.390163|2.877893|2.923635|4.490591|4.910738|4.653080|6.068463|49.967157|12.587129|36.858105| |1.947648|2.214946|2.158877|18.119395|2.992189|2.639989|2.767050|4.342942|4.678466|4.190540|5.176702|47.065508|7.938491|16.002050|73.516695| |1.902723|2.204345|2.236293|19.596903|3.029033|2.562165|2.527074|3.924964|4.049463|3.717581|5.167987|34.115601|7.917740|13.893659|15.079516|53.358707| |1.679752|1.908556|1.931748|16.431800|2.497190|2.175367|2.165819|3.436675|3.410494|2.990574|4.087178|26.818415|5.197980|8.137263|12.706813|19.124975|53.358707| |1.559939|1.750747|1.763869|14.712891|2.228839|1.977453|1.985087|3.190474|3.099918|2.648691|3.574455|23.432877|4.164646|5.963486|10.500957|10.800126|18.809072|36.858105| 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|2.521550|3.068290|3.084469|28.811159|4.887755|3.807112|3.675067|5.369876|6.173642|6.583739|9.759726|56.389138|17.614795|8.917525|11.069912|9.511972|6.569470|3.756447|6.290949|3.077480|4.524380|4.296741|8.278487|2.787505|2.583290|2.386136|2.071371|1.942173|2.044809|2.343372|3.831399|2.559319|0.067209|0.068928|0.063408|0.302982|0.500000| |1.953391|2.288290|2.364214|21.233876|3.182389|2.637072|2.534619|3.911027|3.983244|3.686079|5.384928|31.374252|7.459377|9.200317|10.836034|26.060884|12.953971|6.173064|9.778081|4.442424|6.431441|6.592674|10.992433|3.570202|3.690134|3.334760|2.797374|2.587529|2.745880|3.243662|2.653729|2.082149|0.052834|0.052787|0.050576|0.205700|0.204518|0.500000| 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|1.283699|1.398774|1.388678|11.090625|1.681866|1.553508|1.594980|2.643036|2.450558|1.981743|2.599774|17.079354|2.636701|3.334318|6.678507|4.797397|6.167279|5.536558|8.324830|8.832349|9.415002|4.908396|7.054558|17.564333|6.829963|5.330207|4.110161|3.786665|4.224274|5.584883|1.832398|1.270101|0.035524|0.035487|0.033609|0.068809|0.068915|0.085344|0.199049|0.301118|0.500000| |1.445065|1.586714|1.563239|12.593981|1.953251|1.793266|1.860649|3.056114|2.925518|2.397904|3.088726|21.734416|3.347074|4.523703|9.902603|6.163028|7.904354|7.070712|10.397525|8.794695|9.689268|5.900932|8.254166|17.571458|5.471202|4.221658|3.315874|3.108618|3.517413|4.658917|2.204122|1.409417|0.040071|0.039957|0.037498|0.085257|0.084747|0.103164|0.181609|0.300967|0.299570|0.500000| |1.253674|1.380823|1.406854|11.434360|1.663318|1.507500|1.496124|2.455573|2.246126|1.846565|2.536449|15.095123|2.500281|3.021382|5.342959|4.891357|6.442842|4.978523|7.147848|6.920383|10.611864|5.561118|8.206289|4.905270|8.908439|17.759367|8.951662|5.657468|4.965511|5.651153|1.612842|1.306520|0.034224|0.034459|0.033204|0.066797|0.068904|0.095435|0.212232|0.116601|0.140786|0.114955|0.500000| |1.109695|1.211200|1.240219|9.942773|1.421738|1.301487|1.284511|2.127205|1.895023|1.534179|2.121709|12.157754|1.964880|2.258620|3.962803|3.551649|4.255012|3.379407|5.437688|4.071392|5.389201|3.304971|5.222761|3.367291|5.637239|8.929027|17.715997|8.920140|5.654485|4.961476|1.359350|1.168997|0.030375|0.030386|0.029639|0.053846|0.054080|0.071344|0.108564|0.088481|0.097593|0.080320|0.216838|0.500000| |1.064739|1.156555|1.181777|9.402836|1.344849|1.238643|1.225237|2.037973|1.800840|1.447349|1.995499|11.403332|1.815402|2.062594|3.634400|3.192098|3.707021|3.107658|5.393183|3.529548|4.234120|2.685758|4.207549|3.111936|4.926677|5.639119|8.915348|17.717906|8.900137|5.641638|1.296558|1.117008|0.029364|0.029004|0.028479|0.050680|0.049029|0.063713|0.082703|0.088190|0.087934|0.073736|0.124368|0.214628|0.500000| |1.137589|1.237370|1.255848|10.006290|1.450842|1.336539|1.332009|2.212549|1.975085|1.589971|2.171723|12.711463|2.013354|2.320208|4.135293|3.564545|4.135726|3.747737|7.010770|4.088657|4.428112|2.826116|4.301753|3.763457|5.634628|4.962111|5.656777|8.905239|17.718363|8.948096|1.430608|1.176689|0.031608|0.030881|0.030266|0.056756|0.052997|0.069398|0.083470|0.116312|0.101102|0.087122|0.107739|0.124171|0.214404|0.500000| |1.293940|1.419501|1.429264|11.526241|1.709749|1.562183|1.572217|2.588873|2.382225|1.945537|2.622028|16.189652|2.600972|3.171628|5.786968|4.920682|6.043203|6.448746|12.788128|6.999523|6.263698|3.889483|5.566370|6.459744|8.889265|5.653832|4.964583|5.653834|8.962962|17.751647|1.735424|1.316818|0.036008|0.035176|0.034082|0.072566|0.066665|0.090838|0.111131|0.225293|0.152039|0.138112|0.124066|0.107720|0.124340|0.216998|0.500000| |3.067401|3.350626|2.875648|21.521137|4.145741|4.372818|6.013280|9.847658|12.330950|6.862900|6.491166|48.181815|4.194653|3.550990|6.489193|3.903637|3.390191|2.342355|4.252423|2.066435|2.813117|2.301327|4.124684|2.105606|1.798914|1.639818|1.480118|1.444968|1.550336|1.735846|17.616052|2.351332|0.089865|0.086101|0.072714|0.110475|0.103604|0.075220|0.054338|0.057717|0.053383|0.064954|0.045863|0.038677|0.037258|0.041693|0.051137|0.500000| |3.067568|3.350766|2.875722|21.521499|4.145825|4.373015|6.013962|9.849318|12.330654|6.862469|6.491149|48.194513|4.192719|3.544329|6.510848|3.874399|3.386616|2.278498|4.012431|2.048958|2.872963|2.377726|4.393329|2.076708|1.772755|1.637567|1.470728|1.417278|1.502109|1.680202|17.615965|2.351396|0.086135|0.089844|0.072714|0.103773|0.110401|0.075088|0.056184|0.055756|0.053260|0.064477|0.046443|0.038701|0.036521|0.040043|0.048803|0.299365|0.500000| |3.675075|3.810194|3.095659|21.705301|4.168396|4.911515|7.795003|15.541150|12.578859|5.738509|5.886917|34.047158|3.361468|2.852039|5.118047|3.263574|2.877508|1.975388|3.541736|1.779725|2.458091|2.000716|3.650372|1.799806|1.574083|1.459695|1.329321|1.293569|1.371157|1.514804|17.735447|2.517644|0.108286|0.108235|0.084538|0.088918|0.088712|0.064371|0.048050|0.049048|0.046389|0.054830|0.041082|0.035072|0.033591|0.036896|0.044093|0.300546|0.300552|0.500000| |4.826943|5.807594|8.868274|44.638195|4.377560|4.366357|3.323440|5.391205|3.885777|2.907778|4.652475|16.564011|2.368819|2.006375|3.252847|2.643310|2.334762|1.569782|2.791903|1.418588|1.993802|1.630968|3.029076|1.338558|1.328691|1.287988|1.208874|1.170617|1.201338|1.278146|2.364256|17.545599|0.109752|0.117791|0.149723|0.068933|0.070373|0.057572|0.038736|0.036294|0.034974|0.038615|0.036506|0.032668|0.030976|0.032328|0.036021|0.060837|0.062125|0.064928|0.500000| |4.825091|5.806169|8.868178|44.652532|4.377792|4.365915|3.323008|5.390191|3.885591|2.907836|4.652811|16.563789|2.369336|2.007701|3.250299|2.652698|2.336109|1.590148|2.868650|1.424390|1.973769|1.605996|2.937606|1.346199|1.339597|1.289167|1.214119|1.186028|1.225458|1.302013|2.364104|17.545623|0.117695|0.109751|0.149676|0.070785|0.068533|0.057638|0.038123|0.036816|0.035010|0.038717|0.036228|0.032656|0.031420|0.033173|0.036924|0.062119|0.060837|0.064922|0.301908|0.500000| 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