Version2.1 2021-01-18T10:42:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 09-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(nnn2)SCC[NH2+]Cc3cccc(c3)OCc4ccc(cc4Cl)Cl C22107886 RHF 6-31G(d) (6D,7F) c1ccc(cc1)n2c(nnn2)SCC[NH2+]Cc3cccc(c3)OCc4ccc(cc4Cl)Cl C01[X(C23H22Cl2N5O1S1)] 156 C1 536 Clc1ccc(c(c1)Cl)COc1cccc(c1)C[NH2+]CCSc1nnnn1c1ccccc1 Clc1ccc(c(c1)Cl)COc1cccc(c1)C[NH2+]CCSc1nnnn1c1ccccc1 Clc1ccc(COc2cccc(C[NH2+]CCSc3nnnn3c4ccccc4)c2)c(Cl)c1 InChIKey=GXSQWSPRHLTNNG-UHFFFAOYSA-O InChI=1S/C23H21Cl2N5OS/c24-19-10-9-18(22(25)14-19)16-31-21-8-4-5-17(13-21)15-26-11-12-32-23-27-28-29-30(23)20-6-2-1-3-7-20/h1-10,13-14,26H,11-12,15-16H2/p+1 InChI=1/C23H21Cl2N5OS/c24-19-10-9-18(22(25)14-19)16-31-21-8-4-5-17(13-21)15-26-11-12-32-23-27-28-29-30(23)20-6-2-1-3-7-20/h1-10,13-14,26H,11-12,15-16H2/p+1/fC23H22Cl2N5OS/h26H/q+1 c1ccc(cc1)n2c(nnn2)SCC[NH2+]Cc3cccc(c3)OCc4ccc(cc4Cl)Cl C01[X(C23H22Cl2N5O1S1)] 156 C01 536 Clc1ccc(c(c1)Cl)COc1cccc(c1)C[NH2+]CCSc1nnnn1c1ccccc1 Cl[C]1[CH][CH][C]([C]([CH]1)Cl)CO[C]1[CH][CH][CH][C]([CH]1)C[NH2]CCS[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][CH]1 Cl[C]1[CH][CH][C](CO[C]2[CH][CH][CH][C]([CH]2)C[NH2]CCS[C]3[N][N][N]N3[C]4[CH][CH][CH][CH][CH]4)[C](Cl)[CH]1 InChIKey=OIYMFJOGAJYFAP-UHFFFAOYSA-N InChI=1S/C23H22Cl2N5OS/c24-19-10-9-18(22(25)14-19)16-31-21-8-4-5-17(13-21)15-26-11-12-32-23-27-28-29-30(23)20-6-2-1-3-7-20/h1-10,13-14H,11-12,15-16,26H2 InChI=1/C23H22Cl2N5OS/c24-19-10-9-18(22(25)14-19)16-31-21-8-4-5-17(13-21)15-26-11-12-32-23-27-28-29-30(23)20-6-2-1-3-7-20/h1-10,13-14H,11-12,15-16,26H2 3146.0861875932 -2547.0790065 1-A 41984.2108 126 410 536 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.90468 -104.89096 -92.09900 -20.70485 -15.87031 -15.76671 -15.73807 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0.0766 0.8571 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 6 6 6 6 6 6 7 6 7 7 7 16 6 6 7 1 1 6 6 6 6 6 6 6 8 6 6 6 6 6 6 6 17 17 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 14.00307 12.00000 14.00307 14.00307 14.00307 31.97207 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 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 8566.7981 74175.7283 78441.3787 0.99999 -0.00332 -0.00225 0.00333 0.99999 0.00428 0.00224 -0.00429 0.99999 1 0.01011 0.00117 0.00110 0.21067 0.02433 0.02301 9.20 10.84 15.81 31.94 39.21 45.47 53.69 73.81 85.82 103.48 123.01 151.54 161.14 173.36 212.41 216.21 235.35 265.00 278.52 279.65 299.82 349.91 375.87 378.15 390.80 489.74 500.73 510.01 552.31 574.91 613.47 626.57 648.85 658.61 687.85 708.35 710.95 742.68 813.37 818.25 880.91 891.25 896.72 940.46 968.97 999.00 1042.75 1094.82 1103.05 1109.48 1115.83 1136.72 1156.64 1162.66 1199.61 1228.61 1231.32 1241.37 1258.91 1280.55 1328.13 1344.79 1370.24 1419.32 1447.58 1458.81 1464.14 1472.92 1509.39 1513.88 1556.85 1560.11 1571.93 1572.28 1594.09 1602.64 1613.11 1625.93 1641.40 1649.39 1657.82 1661.13 1662.13 1666.48 1701.46 1715.38 1733.14 1737.48 1743.91 1761.49 1764.33 1778.49 1834.97 1836.86 1848.99 1858.21 1864.73 1916.73 1931.69 1933.00 2019.68 2029.17 2032.39 2035.33 2040.86 2076.63 2104.45 2120.33 2129.54 2139.41 2205.08 2212.51 2244.64 2261.67 2283.50 2290.42 2318.27 2337.86 2340.05 2341.49 2360.54 2380.79 2383.59 2388.03 2406.11 2406.69 2427.23 2531.36 2569.73 2580.81 2592.14 2596.68 2599.98 2630.14 4642.36 4696.01 4711.68 4714.64 4726.45 4774.25 4809.60 4816.23 4833.64 4848.75 4856.43 4867.82 4880.12 4883.10 4892.28 4896.36 4902.02 4922.87 4925.30 4931.71 5262.27 5351.84 0.455141 0.482678 0.483622 0.387331 -2546.623865 -2546.596329 -2546.595385 -2546.691676 3.229616D-04 MUNgauss RevisionA2.0 retrievium 18-Jan-2021 DUDE c1ccc(cc1)n2c(nnn2)SCC[NH2+]Cc3cccc(c3)OCc4ccc(cc4Cl)Cl C22107886 RHF 6-31G(d) (6D,10F) C1 486.092213 |X|Y|Z| 59.285179 36.047729 192.795072 74.411489 30 6 7 8 16 23 5 1 1 |36.858105| |13.733188|36.858105| |7.932946|13.770511|36.858105| |6.924822|7.989428|13.760333|36.858105| |7.937698|6.858360|7.887654|13.768536|36.858105| |13.753715|7.924760|6.852119|7.982174|13.749657|36.858105| |4.556552|5.165418|7.858414|13.323247|7.835942|5.155530|53.358707| |3.692788|4.007026|5.402515|7.572043|5.928736|4.207747|19.465812|36.858105| |3.035158|3.310375|4.297912|5.379259|4.398621|3.354871|12.133358|14.752447|53.358707| |3.096285|3.461806|4.585191|5.526813|4.329115|3.345543|12.431211|9.088695|19.328347|53.358707| |3.794593|4.369090|6.236034|7.862046|5.498345|4.087264|19.380770|8.900291|12.133563|20.799584|53.358707| |3.533270|3.631832|4.437118|5.752059|5.374942|4.097506|9.428360|10.863117|9.553765|6.805757|6.738198|388.023441| |2.651367|2.746806|3.253134|3.877768|3.622118|2.959535|6.512291|7.135548|9.203867|6.240621|5.520100|74.482792|36.858105| |2.386535|2.422253|2.746532|3.158735|3.079157|2.642880|4.884487|4.695679|5.976572|4.569779|4.212912|49.741766|12.507762|36.858105| |2.020954|2.061423|2.313892|2.596942|2.517153|2.202282|4.019140|3.708994|5.093837|4.043114|3.647854|33.197430|7.711744|12.708238|53.358707| |1.960709|1.992196|2.240539|2.539137|2.475542|2.152460|3.976871|3.667171|5.196059|4.130101|3.670459|31.194559|7.182031|9.189500|25.658032|0.500000| |1.973393|2.043074|2.308716|2.552311|2.420055|2.120213|3.989552|3.669462|5.185594|4.134317|3.681405|31.191293|7.180661|9.190287|25.658786|0.330197|0.500000| |1.821774|1.839002|2.015578|2.220426|2.189664|1.969375|3.317999|2.919137|3.940616|3.277799|3.030242|25.693558|4.926854|7.472458|17.097820|0.255947|0.255938|36.858105| |1.611512|1.634350|1.785235|1.944076|1.905866|1.726108|2.911055|2.511410|3.491634|2.976286|2.728881|20.754237|3.863943|4.956926|10.511529|0.201681|0.201984|12.665087|36.858105| |1.527645|1.564474|1.706417|1.828399|1.770174|1.614009|2.730449|2.325966|3.258493|2.820087|2.586713|18.748442|3.398674|4.111845|7.915624|0.147368|0.176372|7.594681|13.689337|36.858105| |1.386359|1.420391|1.542579|1.642852|1.590871|1.458453|2.447474|2.052292|2.908454|2.568290|2.354186|16.039832|2.822539|3.231735|5.810895|0.115729|0.128042|5.052671|7.974569|13.787085|36.858105| |1.325034|1.349277|1.461639|1.565228|1.527991|1.401358|2.331057|1.944672|2.768710|2.461960|2.255064|15.042097|2.621671|2.955282|5.224193|0.110003|0.109978|4.454673|6.870025|7.898711|13.732463|36.858105| |1.378336|1.392999|1.509792|1.635348|1.612145|1.472457|2.439224|2.047957|2.905343|2.562164|2.346148|16.011330|2.815734|3.223669|5.790124|0.127559|0.115255|5.036728|7.908265|6.822357|7.931081|13.712158|36.858105| |1.518833|1.529916|1.664500|1.820854|1.802527|1.635397|2.723570|2.324422|3.260655|2.816452|2.579872|18.751094|3.398889|4.115341|7.926979|0.176199|0.147642|7.635128|13.774779|7.910379|6.899534|7.931201|13.668507|36.858105| |1.310747|1.317663|1.422023|1.543061|1.532520|1.404215|2.292595|1.904746|2.705215|2.414681|2.218459|14.691151|2.519509|2.810824|4.783726|0.107703|0.093699|3.965438|5.306197|4.616402|5.206250|7.873136|14.243064|8.242048|73.516695| |1.201024|1.209959|1.300599|1.399714|1.386455|1.278233|2.070589|1.698113|2.420572|2.195304|2.022770|12.869093|2.158780|2.350227|3.866675|0.085397|0.077562|3.118238|3.980001|3.779424|4.505131|6.700170|8.003107|5.255793|24.017537|36.858105| |1.151417|1.153793|1.234809|1.331020|1.327972|1.228636|1.959341|1.592508|2.264338|2.072919|1.919867|11.977636|1.968850|2.115016|3.367923|0.074776|0.066711|2.662466|3.189369|2.968139|3.337598|4.398945|5.218372|4.072779|14.210922|12.611494|36.858105| |1.189819|1.184707|1.266138|1.374061|1.382731|1.278391|2.018719|1.641043|2.321106|2.120415|1.969936|12.400587|2.025599|2.179700|3.424609|0.076904|0.066447|2.695206|3.119049|2.791503|2.991950|3.762973|4.696336|4.026304|12.420632|7.498595|13.735632|36.858105| |1.131680|1.122731|1.194133|1.293860|1.308305|1.215768|1.889633|1.520204|2.144247|1.979820|1.850496|11.388967|1.822548|1.935529|2.960451|0.065980|0.057507|2.294729|2.564641|2.324573|2.458085|2.959225|3.503860|3.151020|8.240416|4.994100|7.883414|13.763849|36.858105| |1.051102|1.045540|1.109332|1.193984|1.202922|1.122557|1.739203|1.388945|1.963332|1.829406|1.713160|10.309278|1.635837|1.721384|2.614637|0.057635|0.051464|2.014849|2.250834|2.096359|2.248724|2.681622|3.026136|2.684399|6.823932|4.435388|6.840725|7.979718|13.796549|36.858105| |1.022799|1.022514|1.086289|1.163440|1.164436|1.086744|1.697736|1.356454|1.924726|1.795355|1.677021|10.041021|1.601613|1.684596|2.581535|0.056551|0.051434|1.994865|2.268871|2.160745|2.376298|2.873505|3.139266|2.687557|7.046328|5.015658|7.856609|6.884655|7.931626|13.780580|36.858105| |1.066248|1.069723|1.140791|1.222093|1.217478|1.132111|1.791562|1.441998|2.051994|1.900233|1.766250|10.728477|1.736707|1.841157|2.876837|0.063101|0.057610|2.245208|2.630229|2.522549|2.849206|3.593277|3.919039|3.178557|9.197941|7.584280|13.706500|8.020673|6.921406|8.011268|13.794401|36.858105| |1.016732|1.025878|1.093733|1.162443|1.149661|1.071619|1.703174|1.366225|1.949281|1.814156|1.685935|10.108079|1.633423|1.723567|2.693599|0.058214|0.054942|2.097851|2.476605|2.478622|2.893490|3.605066|3.593018|2.876987|7.652651|6.302371|7.001856|4.770123|4.235750|4.795168|7.094396|10.914443|448.794386| |0.989665|0.981252|1.035783|1.112043|1.124951|1.055776|1.609464|1.272649|1.792353|1.686200|1.589647|9.382637|1.462463|1.524599|2.269124|0.049671|0.044679|1.731253|1.887087|1.767007|1.867658|2.155930|2.383547|2.185497|5.088535|3.159002|4.214369|4.776520|7.045999|10.976914|7.063655|4.791062|28.482421|448.794386| |17.730182|8.918276|5.647604|4.979859|5.648500|8.924990|4.933978|3.064227|3.528694|3.592163|4.270956|21.348622|2.336240|2.149628|2.510399|0.049687|0.050009|1.687402|1.501497|1.427874|1.301621|1.246058|1.293847|1.419274|2.193618|1.135098|1.091169|1.127335|1.075870|1.001941|0.974888|1.013734|7.769455|7.601205|0.500000| |8.906017|17.735541|8.942164|5.671109|4.945842|5.640867|5.696521|3.393692|3.962277|4.171322|5.099995|22.127593|2.455231|2.196916|2.586341|0.050891|0.052697|1.712190|1.534928|1.482578|1.352883|1.282610|1.315782|1.435667|2.212260|1.148746|1.094927|1.119816|1.062476|0.993571|0.974584|1.019194|7.883836|7.498050|0.214945|0.500000| |5.634361|8.882084|17.741403|8.926599|5.632085|4.943158|9.851136|5.213667|5.983874|6.606622|8.852772|29.386723|3.195772|2.677339|3.120905|0.061559|0.064566|1.989803|1.778510|1.718409|1.558461|1.469938|1.506547|1.651530|2.513843|1.298071|1.227627|1.251329|1.177706|1.097657|1.079754|1.136688|8.797917|8.212620|0.123960|0.214303|0.500000| |5.639942|4.945702|5.627474|8.913630|17.727528|8.888344|9.786923|6.114749|6.237756|5.927411|7.112022|40.798301|3.887709|3.290840|3.639418|0.074048|0.070307|2.311580|2.002973|1.835354|1.647228|1.593613|1.698965|1.911180|2.884629|1.459671|1.403226|1.471637|1.393088|1.273665|1.226506|1.280814|9.638212|9.554673|0.124055|0.107427|0.124125|0.500000| |8.910125|5.639383|4.942500|5.667847|8.932404|17.734259|5.685361|3.614904|4.036582|3.981535|4.684736|26.055454|2.738495|2.508589|2.867219|0.057435|0.055825|1.910081|1.676371|1.559266|1.412499|1.364739|1.440831|1.599942|2.456446|1.258019|1.215593|1.271028|1.213861|1.119500|1.079469|1.120455|8.480616|8.484252|0.214978|0.124050|0.107381|0.214578|0.500000| |2.514414|2.580834|3.045940|3.681603|3.498635|2.839211|6.313126|6.785566|9.779868|6.564931|5.591014|56.504878|17.617023|8.808235|9.509681|0.212807|0.176488|4.579482|3.773750|3.260736|2.776058|2.650209|2.901155|3.482065|4.699283|2.256278|2.076088|2.155671|1.941306|1.732223|1.686023|1.823665|13.631527|12.415274|0.061728|0.064041|0.082844|0.107466|0.073747|0.500000| |2.544304|2.706184|3.243040|3.726933|3.334819|2.760495|6.371239|6.805148|9.709003|6.585407|5.635140|56.517229|17.614566|8.809427|9.507785|0.176473|0.212713|4.578714|3.774764|3.484334|2.907675|2.649533|2.768220|3.261305|4.356909|2.127148|1.922007|1.947668|1.749719|1.585492|1.567725|1.707461|13.067852|11.367365|0.062416|0.068145|0.091503|0.096093|0.070157|0.302359|0.500000| |2.421110|2.471559|2.773883|3.107627|3.005945|2.634027|4.661054|4.323431|5.359976|4.229663|3.990362|46.060211|8.763973|17.626605|12.418810|0.180540|0.220290|6.940207|4.633419|4.060324|3.157503|2.813367|2.982712|3.721938|4.593355|2.193716|1.968339|2.009029|1.792079|1.608588|1.583458|1.729600|13.147651|11.489310|0.060878|0.062763|0.075428|0.086850|0.069168|0.172420|0.210193|0.500000| |2.395448|2.374722|2.647103|3.081311|3.125248|2.702845|4.638180|4.318426|5.371464|4.223939|3.974454|46.063077|8.763721|17.626303|12.419942|0.220241|0.180556|6.942523|4.630914|3.716063|2.989830|2.813824|3.151474|4.062093|5.001726|2.336712|2.135564|2.240917|2.000717|1.763217|1.706181|1.851213|13.723985|12.580034|0.060243|0.059502|0.070333|0.095031|0.072629|0.210101|0.172425|0.300865|0.500000| |1.846747|1.870348|2.038115|2.216224|2.176006|1.976636|3.266388|2.843415|3.771799|3.162970|2.961026|25.369886|4.616994|6.963406|12.381745|0.181061|0.221144|17.636115|8.811127|7.106846|4.712203|3.961515|4.192453|5.658387|5.984088|2.758590|2.373353|2.379568|2.058006|1.833664|1.825483|2.041663|15.565807|12.791826|0.047663|0.048613|0.056018|0.062949|0.053106|0.113561|0.122555|0.212719|0.173777|0.500000| |1.834645|1.826745|1.985650|2.205977|2.219243|2.004488|3.257791|2.841365|3.775604|3.160506|2.954206|25.357426|4.615389|6.955860|12.380196|0.221324|0.181052|17.638069|8.803821|5.632693|4.206232|3.966169|4.709861|7.144350|6.990542|3.062945|2.686976|2.797074|2.394803|2.074458|2.022258|2.251901|16.557558|14.358089|0.047339|0.047037|0.053821|0.065842|0.054604|0.122566|0.113515|0.173455|0.212527|0.300628|0.500000| |1.574064|1.621641|1.769055|1.879533|1.806070|1.651104|2.795835|2.378494|3.303371|2.858055|2.635220|19.310292|3.460074|4.195055|7.665763|0.134151|0.179828|6.992016|8.848508|17.701390|8.922265|5.629588|4.924763|5.623997|6.509853|3.125470|2.543961|2.412631|2.056330|1.874490|1.928077|2.214122|17.648009|12.898902|0.040862|0.042832|0.049713|0.051542|0.044092|0.089289|0.100732|0.121111|0.102486|0.212656|0.142681|0.500000| |1.328905|1.367802|1.481690|1.562863|1.505575|1.387189|2.319064|1.925459|2.731211|2.439532|2.243361|14.862580|2.561250|2.866590|4.926662|0.097048|0.110479|4.109078|5.660561|8.941451|17.733927|8.955863|5.653598|4.967139|7.462991|3.907032|2.983590|2.651097|2.226275|2.077544|2.218970|2.638677|22.272860|14.023913|0.034750|0.036397|0.041807|0.042995|0.037243|0.069467|0.074370|0.079228|0.073342|0.111634|0.096797|0.215496|0.500000| |1.238171|1.261718|1.362058|1.450765|1.415589|1.304253|2.152916|1.776616|2.536957|2.286140|2.099068|13.537681|2.310857|2.544848|4.325441|0.091289|0.091370|3.562164|4.955295|5.648717|8.959021|17.775765|8.867902|5.632331|12.467132|7.412976|4.684317|3.773032|2.990565|2.786243|3.086123|3.968715|34.084074|17.848595|0.032446|0.033442|0.038130|0.040898|0.035319|0.065143|0.065167|0.067686|0.067652|0.090322|0.090306|0.124402|0.217713|0.500000| |1.555207|1.553358|1.686610|1.862625|1.866206|1.690436|2.779120|2.371973|3.303059|2.848363|2.619573|19.276635|3.452242|4.187590|7.652471|0.179024|0.134017|7.008392|8.852088|5.614865|4.965572|5.661528|8.972930|17.707008|13.601703|4.885308|4.102367|4.349244|3.410286|2.816155|2.735518|3.163014|22.122231|18.449326|0.040355|0.040288|0.046116|0.055549|0.046229|0.100420|0.089112|0.102412|0.120853|0.143051|0.213563|0.123310|0.107764|0.124259|0.500000| |1.196686|1.212117|1.308107|1.404630|1.381377|1.269791|2.090205|1.714444|2.469896|2.247837|2.057710|12.827208|2.164222|2.315669|3.820420|0.084630|0.078248|2.990329|3.810226|3.752959|4.606904|6.798116|7.113353|4.793045|16.554461|17.580778|8.901110|5.852156|4.291987|3.993734|4.634061|6.817691|52.984610|23.621340|0.031362|0.032013|0.036445|0.040285|0.034567|0.063013|0.059997|0.060012|0.063038|0.073892|0.079835|0.086876|0.113680|0.226445|0.120639|0.500000| |1.158559|1.167295|1.249241|1.336567|1.323861|1.227627|1.964078|1.603295|2.269144|2.063883|1.913428|12.210213|2.026955|2.224988|3.629539|0.078234|0.073182|2.993399|3.825337|3.769458|4.628044|6.824550|7.141715|4.811152|16.547050|17.575552|8.901549|5.899695|4.311596|3.995246|4.614011|6.752543|51.913421|23.627693|0.030512|0.030886|0.034658|0.038532|0.033583|0.058033|0.055686|0.058591|0.061352|0.075190|0.081367|0.087326|0.114215|0.226981|0.121233|0.301420|0.500000| 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