Version2.0 2020-07-31T00:28:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1ccc2=[NH+][C@H]3C(=c2c1)N=NC(=N3)SCC(=O)Nc4ccccc4F C39981205 RHF 6-31G(d) (6D,7F) CC(C)c1ccc2=[NH+][C@H]3C(=c2c1)N=NC(=N3)SCC(=O)Nc4ccccc4F C01[X(C20H19F1N5O1S1)] 135 C1 462 O=C(Nc1ccccc1F)CSC1=N[C@@H]2C(=c3c(=[NH+]2)ccc(c3)C(C)C)N=N1 O=C(Nc1ccccc1F)CSC1=N[C@@H]2C(=c3c(=[NH+]2)ccc(c3)C(C)C)N=N1 CC(C)C1=CC2=C3N=NC(=N[C@H]3[NH+]=C2C=C1)SCC(=O)Nc4ccccc4F InChIKey=SEHVWPRAVXGNRD-LJQANCHMSA-O InChI=1S/C20H18FN5OS/c1-11(2)12-7-8-15-13(9-12)18-19(23-15)24-20(26-25-18)28-10-17(27)22-16-6-4-3-5-14(16)21/h3-9,11,19H,10H2,1-2H3,(H,22,27)/p+1/t19-/m1/s1 InChI=1/C20H18FN5OS/c1-11(2)12-7-8-15-13(9-12)18-19(23-15)24-20(26-25-18)28-10-17(27)22-16-6-4-3-5-14(16)21/h3-9,11,19H,10H2,1-2H3,(H,22,27)/p+1/t19-/m1/s1/fC20H19FN5OS/h22-23H/q+1 CC(C)c1ccc2=[NH+][C@H]3C(=c2c1)N=NC(=N3)SCC(=O)Nc4ccccc4F C01[X(C20H19F1N5O1S1)] 135 C01 462 O=C(Nc1ccccc1F)CSC1=N[C@@H]2C(=c3c(=[NH+]2)ccc(c3)C(C)C)N=N1 O=C(N[C]1[CH][CH][CH][CH][C]1F)CSC1=N[C@@H]2C(=[C]3[C]([NH]2)[CH]=[CH][C](=[CH]3)C(C)C)N=N1 CC(C)C1=CC2=C3N=NC(=N[C@H]3N[C]2C=C1)SCC(=O)N[C]4[CH][CH][CH][CH][C]4F InChIKey=DUJXTRVRSZIPNY-LJQANCHMSA-N InChI=1S/C20H19FN5OS/c1-11(2)12-7-8-15-13(9-12)18-19(23-15)24-20(26-25-18)28-10-17(27)22-16-6-4-3-5-14(16)21/h3-9,11,19,23H,10H2,1-2H3,(H,22,27)/t19-/m1/s1 InChI=1/C20H19FN5OS/c1-11(2)12-7-8-15-13(9-12)18-19(23-15)24-20(26-25-18)28-10-17(27)22-16-6-4-3-5-14(16)21/h3-9,11,19,23H,10H2,1-2H3,(H,22,27)/t19-/m1/s1/f/h22H 2488.3339220961 -1612.1912435 1-A 21718.2028 103 359 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.08534 -26.38826 -20.63077 -15.80767 -15.80528 -15.79546 -15.72674 -15.69355 -11.50898 -11.49385 -11.48830 -11.47670 -11.45942 -11.43745 -11.43102 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45 46 47 6 6 6 6 6 6 6 7 1 6 1 6 6 6 7 7 6 7 16 6 6 8 7 6 6 6 6 6 6 9 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 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 4285.3551 36917.4618 38395.6991 0.99997 0.00679 -0.00462 -0.00685 0.99988 -0.01388 0.00452 0.01391 0.99989 1 0.02021 0.00235 0.00226 0.42114 0.04889 0.04700 14.35 20.99 47.31 48.90 67.55 74.34 107.43 124.73 159.81 171.05 188.64 232.40 262.57 281.29 321.26 330.75 346.31 368.13 371.03 392.86 436.83 448.62 478.53 479.59 566.82 584.00 595.78 669.70 695.23 719.34 728.23 770.60 791.58 833.25 835.21 840.21 854.10 875.14 881.58 910.50 944.00 949.58 963.35 1013.49 1064.59 1095.22 1114.64 1135.60 1163.93 1196.39 1227.61 1238.46 1274.67 1276.97 1336.73 1349.78 1354.08 1396.11 1419.98 1454.00 1469.59 1473.69 1490.63 1503.01 1516.40 1531.59 1554.18 1608.46 1616.65 1633.85 1659.13 1661.49 1737.47 1740.37 1756.89 1757.81 1772.70 1809.46 1840.72 1858.81 1860.44 1865.22 1887.25 1909.24 1917.67 1925.69 2011.36 2032.77 2064.10 2069.38 2112.25 2116.88 2149.11 2167.42 2193.01 2242.56 2248.37 2273.56 2289.79 2303.69 2342.36 2343.01 2355.87 2360.41 2372.79 2376.69 2391.27 2493.76 2508.67 2589.07 2601.37 2621.99 2627.73 2676.93 2689.45 2832.04 4613.54 4619.62 4621.93 4646.76 4689.92 4704.24 4714.16 4732.02 4737.69 4768.81 4863.71 4885.41 4889.97 4900.42 4903.53 4911.55 4979.87 5542.55 5578.98 0.394294 0.417778 0.418723 0.336866 -1611.796949 -1611.773465 -1611.772521 -1611.854378 2.745497D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CC(C)c1ccc2=[NH+][C@H]3C(=c2c1)N=NC(=N3)SCC(=O)Nc4ccccc4F C39981205 RHF 6-31G(d) (6D,10F) C1 396.129435 |X|Y|Z| 40.423865 30.242932 138.453206 55.316528 23 6 7 16 17 5 1 |36.858105| |12.405117|36.858105| |7.496518|12.404890|36.858105| |7.536238|12.533972|7.536807|36.858105| |6.075274|7.406329|6.073208|13.012890|36.858105| |4.326231|4.944085|4.324940|7.601763|14.058665|36.858105| |3.740214|4.376035|3.744292|6.714713|8.088966|13.480104|36.858105| |2.983417|3.370781|2.997269|4.610297|5.259304|7.709112|14.486854|53.358707| |2.717524|2.989158|2.722338|3.911709|4.631592|6.786404|9.260897|25.971901|0.500000| |2.732357|3.097992|2.728040|4.074027|4.157508|5.195365|8.358292|17.861603|0.244155|36.858105| |2.573483|2.820341|2.464242|3.592647|3.672395|4.487570|6.480422|12.524262|0.210116|17.510922|0.500000| |3.184539|3.763151|3.181638|5.138455|4.702171|5.354651|8.565852|11.433999|0.163548|12.851642|0.247010|36.858105| |4.016789|4.976756|4.007380|7.928225|6.942314|7.674003|13.086119|11.392950|0.163416|8.138287|0.174939|14.209646|36.858105| 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|1.345198|1.474119|1.458489|1.637410|1.665718|1.818225|2.007435|3.049312|0.062994|2.385604|0.063056|2.160402|1.965777|1.760511|2.963982|3.363214|2.945159|3.938189|26.128266|5.043602|7.672250|11.568692|18.365442|36.858105| |1.274682|1.395587|1.382801|1.533419|1.541861|1.660077|1.824985|2.726303|0.055663|2.147997|0.057002|1.992579|1.816807|1.650451|2.785063|3.162060|2.679233|3.487012|24.148485|4.186654|6.237749|11.542201|10.412562|13.730115|36.858105| |1.171263|1.273587|1.267674|1.386144|1.396384|1.493766|1.620511|2.396485|0.049141|1.863407|0.049789|1.741787|1.608703|1.477786|2.424124|2.705242|2.242103|2.948085|19.369562|3.220583|4.296262|7.899314|6.948916|7.944151|13.725136|36.858105| |1.131572|1.223935|1.221768|1.330950|1.353102|1.451806|1.560883|2.310426|0.047872|1.769956|0.047454|1.642512|1.530835|1.406810|2.254663|2.484612|2.062078|2.767551|17.214140|2.903916|3.667961|6.378421|6.180332|6.832687|7.892299|13.775855|36.858105| |1.179454|1.275193|1.272380|1.396438|1.433698|1.553140|1.669388|2.495575|0.052264|1.894500|0.050742|1.731475|1.615704|1.472185|2.344674|2.576519|2.174163|2.974836|17.870128|3.144982|3.897924|6.373939|7.072168|7.860713|6.832422|7.955151|13.737232|36.858105| |1.284187|1.396579|1.387859|1.545971|1.590820|1.740585|1.893336|2.870995|0.060237|2.193435|0.058374|1.975331|1.825092|1.641241|2.664655|2.960164|2.563848|3.527730|21.415711|4.024765|5.188527|7.907116|10.910366|13.739431|8.007439|6.991050|8.039897|13.897705|36.858105| |1.337147|1.450983|1.440576|1.618593|1.688180|1.870652|2.029972|3.117825|0.066569|2.341967|0.062334|2.067538|1.919248|1.709660|2.734038|3.008533|2.643566|3.756576|21.218768|4.115853|4.807269|6.975451|9.866099|8.174533|5.305730|4.684501|5.292561|8.123334|14.196738|97.533100| |17.576392|8.820293|6.877014|5.503795|4.595943|3.497107|3.103338|3.486680|0.065512|2.387493|0.062836|2.754169|3.337971|4.301564|3.454930|2.993959|2.042413|2.851610|12.558556|1.645027|1.473890|2.549320|1.888132|1.265469|1.206113|1.113505|1.075811|1.116769|1.209339|2.820310|0.500000| |17.566061|8.740185|5.458562|6.898616|5.556479|4.214737|3.788871|4.147843|0.076716|2.836412|0.075547|3.330415|4.153567|5.441861|4.069775|3.423924|2.309630|3.260033|13.791559|1.793364|1.582242|2.721984|2.016729|1.339218|1.269460|1.165038|1.124101|1.171089|1.276223|2.988810|0.301722|0.500000| |17.538880|8.705505|6.766552|6.696169|6.538462|4.608911|3.751929|4.083046|0.077346|2.668766|0.070020|3.007486|3.781097|4.701569|3.596670|3.109833|2.172301|3.118257|13.133635|1.751890|1.552293|2.650997|2.001582|1.333424|1.257642|1.158252|1.124896|1.177586|1.281342|3.019413|0.302887|0.301047|0.500000| |8.936694|17.559689|8.936857|9.065555|5.540991|4.138743|3.947290|4.277316|0.076882|3.015238|0.076602|3.766349|4.778790|7.478972|4.783035|3.984872|2.623481|3.583479|15.767730|1.998075|1.762795|3.062711|2.213732|1.464077|1.395966|1.272848|1.216495|1.260086|1.378210|3.197787|0.215836|0.213069|0.173306|0.500000| |6.767105|8.705173|17.539134|6.695639|6.534673|4.606661|3.755795|4.102678|0.077489|2.664340|0.067037|3.004670|3.772493|4.698896|3.623845|3.207348|2.283826|3.250725|14.080891|1.893123|1.686508|2.880568|2.174931|1.449019|1.366296|1.255863|1.217780|1.274631|1.389397|3.266525|0.168702|0.138565|0.199344|0.173306|0.500000| |5.458505|8.739878|17.565937|6.899858|5.554435|4.213117|3.796382|4.182522|0.076961|2.828319|0.069772|3.324878|4.136093|5.436573|4.135485|3.647183|2.544321|3.520848|15.758844|2.064966|1.838326|3.171454|2.334391|1.548687|1.469750|1.342332|1.288706|1.340205|1.465929|3.412394|0.140670|0.122206|0.138564|0.213051|0.301047|0.500000| |6.876521|8.820555|17.576350|5.504137|4.594897|3.496353|3.105702|3.498697|0.065600|2.384643|0.060734|2.752378|3.332640|4.300197|3.478494|3.077685|2.130889|2.948258|13.347236|1.755751|1.582782|2.743382|2.025828|1.359086|1.297141|1.195952|1.152977|1.195243|1.295344|3.010655|0.206901|0.140673|0.168658|0.215870|0.302892|0.301724|0.500000| |6.430619|7.008331|6.434597|8.757815|17.734495|9.154410|5.724035|5.728342|0.108551|3.405249|0.085725|3.717675|4.989798|5.669789|4.139565|3.595063|2.617519|3.910425|15.447582|2.111234|1.831575|3.070022|2.370864|1.556661|1.444731|1.318867|1.284833|1.360950|1.498977|3.580943|0.136688|0.152650|0.219182|0.140991|0.219361|0.152786|0.136727|0.500000| |3.742012|4.053557|3.744106|5.474607|8.951785|17.754447|8.760208|9.206769|0.191287|4.533590|0.112642|4.331080|5.495469|4.806768|4.494990|4.004120|3.110841|5.019695|17.791546|2.539557|2.137545|3.483843|2.796487|1.801304|1.633918|1.477690|1.448730|1.560728|1.746003|4.267423|0.086562|0.100822|0.114541|0.095468|0.114609|0.100922|0.086593|0.218775|0.500000| |4.975936|6.919946|4.966397|8.996418|5.584272|4.806146|5.476921|5.828958|0.097934|4.429885|0.108445|6.581566|8.763393|17.744700|8.398773|6.176215|3.773434|5.036966|21.084770|2.542580|2.165763|3.753319|2.651206|1.714381|1.625014|1.456506|1.378109|1.430451|1.587918|3.683010|0.117037|0.143202|0.116355|0.226329|0.116180|0.142699|0.116884|0.123743|0.105069|0.500000| |1.881558|2.133780|2.072809|2.506947|2.559914|2.916664|3.474591|5.631347|0.112343|4.620844|0.110892|3.912545|3.373791|2.805361|5.152801|6.123674|6.652025|9.361018|56.267726|17.602851|8.827822|11.035280|9.604599|4.695107|3.841086|3.036226|2.801594|3.082461|3.934261|9.391243|0.047946|0.052036|0.051545|0.058453|0.056877|0.062078|0.051978|0.063736|0.078050|0.073895|0.500000| |1.757285|1.948595|1.855912|2.276770|2.320227|2.650249|3.178314|5.299442|0.107813|4.613464|0.120638|3.718513|3.099377|2.560049|5.007259|6.084118|6.606856|9.339310|56.335086|17.609059|8.816259|10.966776|9.668406|4.709105|3.846468|3.039314|2.805301|3.088658|3.945983|9.429535|0.044841|0.049366|0.048123|0.053629|0.050866|0.054527|0.046952|0.057942|0.071357|0.068025|0.301952|0.500000| |1.522739|1.676594|1.645914|1.905165|1.968476|2.206711|2.483181|3.917005|0.082271|3.058304|0.079855|2.639620|2.372177|2.060073|3.515386|4.007036|3.750771|5.288199|32.035001|7.728314|9.458550|10.852536|26.061552|9.368506|5.731297|4.299836|4.107264|4.977974|7.755500|19.806383|0.039338|0.042173|0.042117|0.045835|0.045658|0.048507|0.042064|0.050550|0.061036|0.054773|0.209395|0.212495|0.500000| |1.304513|1.434030|1.416451|1.574332|1.567212|1.678880|1.858588|2.764343|0.055792|2.210482|0.058525|2.075239|1.876693|1.708298|2.950291|3.393057|2.849194|3.610548|26.731702|4.399361|6.776601|14.802781|9.419196|8.931831|17.821961|8.906383|5.634528|4.938982|5.680557|9.614103|0.034312|0.036142|0.035566|0.040086|0.038638|0.041940|0.036936|0.040623|0.045511|0.047074|0.109007|0.109094|0.142286|0.500000| |1.126488|1.223291|1.218276|1.322745|1.324363|1.406293|1.521661|2.231297|0.045503|1.739345|0.046579|1.645244|1.522709|1.410088|2.308691|2.569893|2.092687|2.724960|18.035598|2.872975|3.726808|7.152353|5.626917|5.661072|8.961174|17.733496|8.930250|5.654023|5.014299|8.337758|0.029855|0.031136|0.030865|0.034094|0.033425|0.035826|0.032061|0.034804|0.038515|0.038832|0.075090|0.075133|0.098198|0.216088|0.500000| |1.065770|1.147936|1.148337|1.240592|1.260662|1.345755|1.436759|2.111669|0.043759|1.609709|0.043311|1.503565|1.410204|1.305150|2.063747|2.256016|1.848166|2.483090|15.187062|2.495762|3.045357|5.362677|4.921083|4.932678|5.625464|8.908500|17.738499|8.923090|5.694226|9.579904|0.028237|0.029396|0.029452|0.031702|0.031820|0.033565|0.030220|0.033401|0.037361|0.035574|0.067283|0.067355|0.093021|0.123992|0.214718|0.500000| |1.141789|1.228318|1.228156|1.341826|1.385858|1.501806|1.600207|2.386307|0.050328|1.790487|0.048134|1.634214|1.537299|1.404697|2.195337|2.387329|2.002641|2.772086|16.050121|2.789686|3.296269|5.371034|5.773788|5.633057|4.933731|5.631959|8.821393|17.744600|9.008532|16.676030|0.030056|0.031466|0.031787|0.033598|0.034323|0.035803|0.032088|0.036730|0.042203|0.037792|0.077040|0.077194|0.118603|0.107334|0.123703|0.212215|0.500000| 1610.532383 -8739.736891 3215.695399 -187.016277 -4100.525386 2488.334101 -1612.191285 2.001030 408B000000000012 443FA2B8C3F3575C 43C38FE7BD2FD315 41B3A7173FFFFFFC 3BF4A90CE0000000 43BFF5A380179D7E