Version2.1 2021-01-09T04:08:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)N[C@@H]2NN=C(S2)SCC(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)[O-] C64684064 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)N[C@@H]2NN=C(S2)SCC(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)[O-] C01[X(C22H23N5O3S2)] 159 C1 534 O=C(N[C@H](C(=O)[O-])CC1=c2ccccc2=[NH+]C1)CSC1=NN[C@H](S1)Nc1ccc(cc1)C O=C(N[C@H](C(=O)[O-])CC1=c2ccccc2=[NH+]C1)CSC1=NN[C@H](S1)Nc1ccc(cc1)C Cc1ccc(N[C@@H]2NN=C(SCC(=O)N[C@@H](CC3=C4C=CC=CC4=[NH+]C3)C([O-])=O)S2)cc1 InChIKey=WUCBBGSNEMTDCU-GHTZIAJQSA-N InChI=1S/C22H23N5O3S2/c1-13-6-8-15(9-7-13)24-21-26-27-22(32-21)31-12-19(28)25-18(20(29)30)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,18,21,24,26H,10-12H2,1H3,(H,25,28)(H,29,30)/t18-,21+/m0/s1 InChI=1/C22H23N5O3S2/c1-13-6-8-15(9-7-13)24-21-26-27-22(32-21)31-12-19(28)25-18(20(29)30)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,18,21,24,26H,10-12H2,1H3,(H,25,28)(H,29,30)/t18-,21+/m0/s1/f/h23,25H Cc1ccc(cc1)N[C@@H]2NN=C(S2)SCC(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)[O-] C01[X(C22H23N5O3S2)] 159 C01 534 O=C(N[C@H](C(=O)[O-])CC1=c2ccccc2=[NH+]C1)CSC1=NN[C@H](S1)Nc1ccc(cc1)C [O][C]([O])[C@H](C[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[NH][C](=O)CSC1=NN[C@H](S1)N[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)N[C@@H]2NN=C(SCC(=O)N[C@@H](C[C]3CN[C]4C=CC=C[C]34)[C]([O])[O])S2 InChIKey=ZMPATGTVRUEXFD-GHTZIAJQSA-N InChI=1S/C22H23N5O3S2/c1-13-6-8-15(9-7-13)24-21-26-27-22(32-21)31-12-19(28)25-18(20(29)30)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,18,21,23-24,26H,10-12H2,1H3,(H,25,28)/t18-,21+/m0/s1 InChI=1/C22H23N5O3S2/c1-13-6-8-15(9-7-13)24-21-26-27-22(32-21)31-12-19(28)25-18(20(29)30)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,18,21,23-24,26H,10-12H2,1H3,(H,25,28)/t18-,21+/m0/s1/f/h25H 3316.7750889202 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0.4994 0.7751 0.6733 0.5524 0.7503 0.7665 0.7741 0.6213 0.6121 0.4310 0.4966 0.6088 0.1102 0.5787 0.2463 0.8548 0.2619 0.4861 0.1530 0.8561 0.6540 0.7630 0.8440 0.8075 0.7247 0.2884 0.7865 0.2612 0.8554 0.2849 0.2195 0.2267 0.4610 0.2678 0.4774 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 6 6 6 7 6 1 7 7 6 16 16 6 6 8 7 6 1 6 6 6 6 6 6 6 6 7 1 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 14.00307 14.00307 12.00000 31.97207 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7618.7216 43600.1829 48136.4842 1.00000 0.00086 -0.00001 -0.00086 1.00000 0.00059 0.00001 -0.00059 1.00000 1 0.01137 0.00199 0.00180 0.23688 0.04139 0.03749 8.97 14.40 27.35 30.24 49.52 57.75 67.06 72.12 79.29 96.57 111.02 119.25 145.30 160.68 165.75 203.63 221.30 245.84 254.95 298.34 326.81 359.80 407.48 410.16 425.78 444.36 469.92 482.97 527.69 552.47 571.97 601.64 637.61 658.46 674.73 693.06 723.21 748.24 784.64 807.02 812.24 840.11 846.35 850.65 862.75 898.56 898.90 941.15 952.07 1012.26 1017.16 1035.71 1054.71 1107.66 1129.22 1149.07 1152.87 1185.78 1197.77 1202.75 1224.30 1241.51 1274.09 1318.73 1330.81 1341.47 1362.60 1367.88 1383.31 1406.22 1410.68 1468.70 1485.01 1513.70 1525.37 1540.54 1564.76 1565.50 1580.54 1602.35 1602.72 1612.46 1635.58 1650.91 1651.15 1690.78 1716.13 1733.68 1737.03 1739.00 1794.17 1810.02 1815.38 1854.09 1866.80 1884.47 1893.47 1904.62 1912.77 1923.25 1923.50 1953.97 1965.07 2011.72 2014.90 2051.80 2066.17 2114.36 2142.67 2151.36 2155.66 2168.64 2175.88 2183.34 2240.08 2257.10 2264.18 2268.17 2296.08 2302.05 2304.78 2320.84 2347.75 2361.24 2361.64 2409.62 2422.78 2453.79 2483.73 2521.31 2565.57 2631.20 2643.82 2685.23 2718.73 2815.70 4603.55 4661.09 4669.33 4675.14 4675.28 4678.38 4702.77 4714.51 4753.58 4783.68 4787.48 4813.36 4829.44 4842.97 4862.44 4875.55 4888.97 4897.46 4915.43 5375.79 5475.14 5508.88 5602.13 0.464205 0.492647 0.493591 0.397207 -2137.807429 -2137.778986 -2137.778042 -2137.874426 3.232735D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE Cc1ccc(cc1)N[C@@H]2NN=C(S2)SCC(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)[O-] C64684064 RHF 6-31G(d) (6D,10F) C1 469.124233 |X|Y|Z| 150.687520 58.240428 31.949093 65.451579 27 6 7 16 20 5 2 |36.858105| |12.607838|36.858105| |7.534199|13.651134|36.858105| |5.010214|7.873824|13.844819|36.858105| |4.397267|6.752184|7.903297|13.634313|36.858105| |4.989177|7.855311|6.910455|7.974289|13.744464|36.858105| |7.528934|13.790182|8.038521|6.932161|7.911465|13.692820|36.858105| |3.323302|4.512420|5.189708|7.935068|13.589909|7.753450|5.127025|53.358707| |2.865069|3.690839|3.905093|5.123963|7.707656|6.478810|4.399365|18.379076|36.858105| |2.924849|3.745316|3.783261|4.714638|7.062249|6.949851|4.665438|12.680059|17.594196|0.500000| |2.392391|2.950010|3.179386|4.048428|5.198997|4.384587|3.327006|11.163746|13.128454|0.249205|53.358707| |2.116010|2.533968|2.655898|3.213007|3.971325|3.620272|2.865102|7.322304|8.045499|0.186240|18.655676|53.358707| |2.168696|2.592504|2.666604|3.174060|3.965722|3.762203|2.978265|6.920639|7.614224|0.177980|11.813490|20.707198|36.858105| |2.658249|3.297852|3.356919|4.070914|5.476015|5.299421|3.935251|9.261990|10.232114|0.219260|10.042406|10.033733|10.734122|388.023441| |1.874942|2.167271|2.191541|2.500427|2.969164|2.924901|2.453422|4.751791|4.518791|0.116231|6.652168|9.668349|10.834476|44.567442|388.023441| |1.656429|1.892798|1.939283|2.208459|2.549315|2.456332|2.095892|4.113917|3.751524|0.097601|6.095923|9.012553|7.003943|30.631609|74.647589|36.858105| |1.486008|1.669234|1.699483|1.897906|2.143416|2.090460|1.829698|3.343147|2.915314|0.077106|4.501458|5.908922|4.655641|23.876948|49.711779|12.550814|36.858105| |1.467521|1.637376|1.649950|1.822032|2.055030|2.037221|1.800599|3.140425|2.718701|0.072678|4.022625|5.101331|4.216279|23.005605|47.356218|7.981440|15.699410|73.516695| |1.373630|1.532843|1.570940|1.748573|1.943083|1.877636|1.659527|3.020326|2.565384|0.067863|4.012351|5.044524|3.743225|20.076441|34.374986|7.926762|14.301402|15.081304|53.358707| |1.250390|1.379418|1.406891|1.546080|1.698015|1.654276|1.484454|2.588478|2.155131|0.057681|3.282462|3.948716|2.946019|16.745389|26.190444|5.047240|7.773633|11.966922|17.943525|36.858105| |1.238336|1.361733|1.378036|1.505937|1.659753|1.635234|1.472447|2.509084|2.098090|0.056868|3.145518|3.773677|2.850388|16.373232|25.702373|4.722532|7.196880|12.612953|12.462533|17.576528|0.500000| |1.203104|1.320051|1.348396|1.473644|1.601952|1.558533|1.410240|2.418411|1.980057|0.052566|2.968270|3.486880|2.647180|15.606647|23.318799|4.073045|5.785731|10.058055|10.352614|12.325921|0.245092|36.858105| |1.246563|1.366902|1.389143|1.513310|1.650104|1.617007|1.465465|2.473764|2.030088|0.053782|2.984654|3.508916|2.757913|16.524474|25.286840|4.075949|5.821610|11.754924|8.442165|7.513810|0.190797|12.848018|36.858105| |1.299642|1.427728|1.456032|1.588425|1.726842|1.684414|1.526145|2.586297|2.107984|0.055135|3.075778|3.587914|2.871627|17.535917|26.257783|3.966897|5.203861|10.388515|6.981231|5.273958|0.132765|7.399434|13.909552|36.858105| |1.329491|1.465594|1.511183|1.658508|1.788876|1.719089|1.553975|2.697188|2.170790|0.055877|3.199109|3.686473|2.917325|17.953742|25.430072|3.840370|4.610294|8.333236|6.348556|4.467297|0.107934|5.842433|7.444041|13.301898|36.858105| |1.379750|1.519425|1.569266|1.717368|1.840866|1.766569|1.603830|2.751803|2.186218|0.055843|3.162038|3.568842|2.869111|18.401971|24.320635|3.407782|3.807415|6.990847|4.996949|3.444552|0.086575|4.152638|5.126947|7.964685|14.133295|36.858105| |1.401627|1.535659|1.568891|1.700326|1.827311|1.780132|1.627940|2.688999|2.138135|0.055088|3.011211|3.377116|2.780442|18.425593|23.926106|3.146635|3.494546|6.784235|4.397443|3.071841|0.080503|3.600752|4.645932|6.912673|7.896217|13.268677|36.858105| |1.369093|1.494549|1.510200|1.627672|1.762913|1.742607|1.597523|2.579985|2.076117|0.054295|2.902862|3.289506|2.730312|17.955251|24.403413|3.183016|3.674363|7.595731|4.527036|3.247232|0.087843|3.814392|5.292407|7.711931|6.646346|7.731144|14.022196|36.858105| |1.317858|1.441076|1.455891|1.575033|1.715267|1.695397|1.546376|2.533158|2.063131|0.054352|2.933905|3.388070|2.777342|17.536182|25.658522|3.555344|4.446048|9.625916|5.539993|4.134605|0.112548|5.122815|8.416150|13.336311|7.690527|6.819665|8.067321|13.474856|36.858105| |1.268961|1.381300|1.384830|1.489929|1.627169|1.625188|1.488512|2.389073|1.955059|0.052285|2.766244|3.196345|2.604718|16.418928|24.144954|3.382809|4.333273|9.898259|5.398743|4.249379|0.123623|5.095084|8.254177|8.445578|5.300949|4.647233|5.244091|7.707167|14.405959|53.358707| |1.271991|1.379063|1.372986|1.468309|1.605001|1.618337|1.490268|2.334966|1.908922|0.051428|2.662861|3.052304|2.504563|16.106028|23.015398|3.107984|3.826665|8.735147|4.681736|3.623254|0.107798|4.095885|5.840484|5.944214|4.251531|3.954178|4.639547|6.814827|9.274863|26.066299|0.500000| 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|17.538229|8.827267|6.677048|4.585186|3.942926|4.279866|5.872212|4.184401|2.648524|0.075408|3.073615|2.712259|2.013572|17.102999|12.407516|1.565658|1.407620|2.461352|1.783313|1.196072|0.032882|1.149141|1.183841|1.229199|1.258043|1.299901|1.313494|1.282750|1.240682|1.629269|0.033268|1.162045|1.132336|1.880323|2.081497|0.302257|0.302024|0.500000| |6.990945|8.893769|17.691091|8.996989|5.640284|4.969519|5.684861|5.739750|3.279751|0.087739|3.801760|3.224122|2.364136|20.477647|14.087798|1.779576|1.575701|2.719169|1.999842|1.324200|0.035959|1.275752|1.311091|1.375159|1.432623|1.490617|1.486829|1.425926|1.372526|1.775120|0.035881|1.266059|1.252495|2.064276|2.318444|0.190142|0.140223|0.189267|0.500000| 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|6.963188|8.943636|5.680728|4.981600|5.652064|8.964492|17.701064|5.664350|3.839481|0.116180|4.057149|3.610210|2.788934|25.628605|16.811973|2.013342|1.776177|3.136594|2.187616|1.447298|0.040142|1.374808|1.433350|1.487151|1.500926|1.546075|1.581537|1.566472|1.517926|2.003649|0.041191|1.420958|1.343762|2.210798|2.461325|0.151447|0.221006|0.151776|0.124426|0.107987|0.218954|0.500000| |3.075934|4.045973|4.859543|7.423245|9.379101|5.843917|4.318447|25.986354|9.476759|0.183126|10.615616|7.122010|4.895201|44.034034|24.356430|3.020690|2.464855|4.087470|3.059797|1.922039|0.051254|1.810696|1.848909|1.949572|2.064559|2.120302|2.050301|1.939356|1.894629|2.406425|0.047707|1.736155|1.789394|2.858382|3.380828|0.080985|0.077907|0.079573|0.114883|0.221358|0.146047|0.099121|0.500000| |2.316526|2.828875|3.048794|3.829604|4.763597|4.064882|3.158031|9.565190|9.315433|0.225011|25.942182|13.243232|6.366375|38.894464|29.418450|4.053372|3.066238|4.848623|3.811185|2.317355|0.061850|2.076575|2.057898|2.091651|2.163085|2.117403|2.010745|1.949309|1.986951|2.575575|0.050639|1.923961|2.184778|3.407424|4.259890|0.060011|0.061446|0.061631|0.075081|0.107225|0.118930|0.079026|0.181208|0.500000| |1.662429|1.907125|1.984308|2.284672|2.611320|2.452551|2.087043|4.297326|3.843654|0.096812|6.595692|9.680714|6.800299|30.218893|56.345993|17.640700|8.832096|10.665033|9.985372|4.715579|0.116406|3.950864|3.842387|3.847302|3.962806|3.528849|3.138997|3.057027|3.347032|4.209433|0.078292|3.291910|3.959190|5.648927|7.727779|0.044682|0.045112|0.043778|0.050808|0.063966|0.073045|0.055040|0.089885|0.121122|0.500000| 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|1.202901|1.321591|1.359681|1.490944|1.611096|1.552293|1.403611|2.442928|1.982565|0.052143|2.999698|3.493525|2.620054|15.496605|22.397488|3.924454|5.189366|8.519611|9.425231|8.830625|0.173792|17.600535|9.003004|6.990582|6.552826|4.484475|3.660319|3.673867|4.667028|5.884539|0.098468|5.444992|6.996184|11.083664|9.899743|0.032907|0.032901|0.031959|0.035849|0.041899|0.045128|0.037804|0.051283|0.058272|0.111269|0.096404|0.166478|0.500000| |1.128841|1.230877|1.253966|1.361502|1.472040|1.437973|1.310953|2.203113|1.789330|0.047866|2.659061|3.072604|2.318600|13.944464|19.929728|3.375592|4.513374|8.056695|7.667024|9.017600|0.217264|17.581651|9.003811|5.759744|4.666374|3.533472|3.158298|3.380359|4.423715|6.311341|0.106586|6.699980|7.278495|14.283396|9.027725|0.030830|0.031072|0.030031|0.033064|0.037969|0.042013|0.035624|0.045680|0.052120|0.090745|0.086597|0.133802|0.302044|0.500000| 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