Version2.4 2021-05-20T07:46:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c2cc(ccc2Cl)[N+](=O)[O-] C32856706 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c2cc(ccc2Cl)[N+](=O)[O-] C01[X(C17H14Cl1N2O7S1)] 120 C1 456 C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c1cc(ccc1Cl)[N+](=O)[O-] C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c1cc(ccc1Cl)[N+](=O)[O-] C[C@@H](OC(=O)c1cc(ccc1Cl)[N+]([O-])=O)C(=O)c2ccc([N-][S](C)(=O)=O)cc2 InChIKey=VOKKWQZRUQJYTD-SNVBAGLBSA-M InChI=1S/C17H15ClN2O7S/c1-10(16(21)11-3-5-12(6-4-11)19-28(2,25)26)27-17(22)14-9-13(20(23)24)7-8-15(14)18/h3-10H,1-2H3,(H,19,21)/p-1/t10-/m1/s1 InChI=1/C17H15ClN2O7S/c1-10(16(21)11-3-5-12(6-4-11)19-28(2,25)26)27-17(22)14-9-13(20(23)24)7-8-15(14)18/h3-10H,1-2H3,(H,19,21)/p-1/t10-/m1/s1/fC17H14ClN2O7S/q-1 C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c2cc(ccc2Cl)[N+](=O)[O-] C01[X(C17H14Cl1N2O7S1)] 120 C01 456 C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c1cc(ccc1Cl)[N+](=O)[O-] C[C@H]([C]([C]1[CH][CH][C]([CH][CH]1)[N][S]([O])([O])C)=O)OC(=O)[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O] C[C@@H](OC(=O)[C]1[CH][C]([CH][CH][C]1Cl)N([O])[O])C(=O)[C]2[CH][CH][C]([CH][CH]2)[N][S](C)([O])[O] InChIKey=KKBWAOOAQMHVRY-SNVBAGLBSA-N InChI=1S/C17H14ClN2O7S/c1-10(16(21)11-3-5-12(6-4-11)19-28(2,25)26)27-17(22)14-9-13(20(23)24)7-8-15(14)18/h3-10H,1-2H3/t10-/m1/s1 InChI=1/C17H14ClN2O7S/c1-10(16(21)11-3-5-12(6-4-11)19-28(2,25)26)27-17(22)14-9-13(20(23)24)7-8-15(14)18/h3-10H,1-2H3/t10-/m1/s1 2793.8937346520 -2141.7155635 1-A 21020.9351 110 346 456 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.78435 -92.04114 -20.54978 -20.54609 -20.53783 -20.48671 -20.44397 -20.38706 -20.38702 -15.80319 -15.39106 -11.32344 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118.9642 44.7176 58.0533 29.5002 302.6928 36.2534 348.2161 60.8882 19.4098 319.8617 640.0713 17.0302 796.4404 68.3868 94.1698 670.5212 111.5777 109.8975 43.1784 30.3122 1.5537 53.8510 1.5784 7.2100 384.1471 10.3801 44.1905 214.9286 375.4774 99.2112 852.0066 47.3388 525.5192 328.9268 307.2540 28.5157 13.1731 26.9268 4.2012 40.7716 16.9801 10.8477 31.7336 10.0000 20.5985 2.5756 5.2497 1.0839 33.8655 3.2441 0.8616 0.5517 2.4691 3.1339 2.1580 2.1507 1.8879 1.5865 2.8070 0.8964 1.9155 2.0207 1.7354 1.8225 0.7974 1.7546 2.7905 1.7036 0.9651 2.0827 0.9919 1.6380 3.6465 1.3523 2.1393 0.4187 2.4151 2.2890 1.3120 1.3376 0.5133 5.0458 0.6451 2.9543 6.0678 3.0756 0.8492 3.0830 28.3881 6.5298 6.8792 32.1156 9.5016 15.1201 1.4926 7.0198 68.4688 1.0223 60.8974 5.5362 4.6694 1.3183 4.1104 14.9258 1.1191 1.7766 4.9469 4.8415 8.9074 31.9080 5.6265 6.4461 6.7446 7.2518 7.0615 2.6553 0.7447 46.7618 6.0187 299.7407 13.0617 10.6769 15.8865 13.7735 121.7889 18.9899 109.5230 19.8488 28.8610 3.0968 216.5814 2.2365 11.3019 4.9401 70.9161 110.5470 14.3640 10.3847 2.1442 2.9937 25.0120 40.7771 14.6239 13.4468 110.1605 15.1330 41.7566 5.3806 111.5410 186.7915 856.2029 73.0861 1.1064 426.2149 22.1830 147.6181 143.1916 85.1337 30.8059 49.4868 109.1505 63.0424 47.0405 70.2437 88.8097 88.0422 79.0053 126.9638 66.5913 0.7467 0.7412 0.7005 0.7489 0.7347 0.7496 0.7070 0.7406 0.7496 0.7347 0.6437 0.6597 0.7388 0.7073 0.2797 0.7160 0.1939 0.3714 0.3414 0.6540 0.6839 0.6791 0.7188 0.2797 0.5853 0.2714 0.6695 0.7391 0.4957 0.3157 0.4618 0.6332 0.3978 0.7289 0.4420 0.6239 0.3264 0.5860 0.3882 0.3299 0.5670 0.6551 0.3253 0.3298 0.1691 0.2052 0.1458 0.1762 0.5190 0.1687 0.4321 0.7473 0.7237 0.6335 0.1719 0.6149 0.7464 0.7468 0.4354 0.7454 0.4246 0.4415 0.7492 0.3034 0.0465 0.5275 0.4488 0.4928 0.3877 0.0657 0.4413 0.2384 0.5557 0.2326 0.1510 0.1750 0.3317 0.2585 0.5536 0.3459 0.7418 0.3745 0.1433 0.7488 0.3867 0.3598 0.2955 0.3311 0.6048 0.7438 0.5898 0.7500 0.3201 0.7005 0.7403 0.1881 0.5613 0.2533 0.4585 0.4581 0.6064 0.3895 0.6427 0.4939 0.3231 0.2129 0.0601 0.0335 0.7318 0.5133 0.4721 0.7420 0.7500 0.3695 0.5160 0.2075 0.3708 0.2000 0.2247 0.2671 0.8550 0.8514 0.8239 0.8564 0.8470 0.8569 0.8284 0.8510 0.8569 0.8471 0.7833 0.7949 0.8498 0.8286 0.4371 0.8345 0.3249 0.5417 0.5090 0.7908 0.8123 0.8089 0.8364 0.4372 0.7384 0.4269 0.8020 0.8500 0.6628 0.4799 0.6318 0.7754 0.5692 0.8432 0.6130 0.7684 0.4922 0.7390 0.5593 0.4962 0.7237 0.7916 0.4909 0.4960 0.2893 0.3405 0.2545 0.2996 0.6834 0.2887 0.6034 0.8554 0.8397 0.7757 0.2933 0.7616 0.8548 0.8551 0.6066 0.8541 0.5961 0.6125 0.8566 0.4655 0.0889 0.6906 0.6196 0.6603 0.5587 0.1233 0.6124 0.3850 0.7144 0.3775 0.2624 0.2979 0.4981 0.4108 0.7126 0.5140 0.8518 0.5449 0.2507 0.8563 0.5577 0.5292 0.4562 0.4975 0.7537 0.8531 0.7420 0.8571 0.4849 0.8239 0.8508 0.3166 0.7190 0.4042 0.6287 0.6283 0.7550 0.5607 0.7825 0.6612 0.4884 0.3510 0.1133 0.0648 0.8452 0.6783 0.6414 0.8519 0.8571 0.5397 0.6808 0.3437 0.5410 0.3333 0.3669 0.4216 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 6 6 1 6 8 6 6 6 6 6 6 7 16 8 8 6 8 6 8 6 6 6 6 6 6 17 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 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 4937.1794 35635.3392 38508.4155 1.00000 0.00114 0.00221 -0.00118 0.99987 0.01596 -0.00219 -0.01596 0.99987 1 0.01754 0.00243 0.00225 0.36554 0.05064 0.04687 22.46 26.09 30.66 40.02 66.23 75.34 92.90 100.94 122.41 141.21 146.22 183.01 221.75 233.52 287.99 312.17 323.50 349.57 350.12 356.28 403.77 429.67 458.46 492.07 496.21 524.97 566.53 572.82 597.29 628.13 662.84 670.12 725.37 740.52 782.76 799.00 824.45 840.05 845.38 865.59 943.02 981.86 1017.09 1048.08 1099.16 1128.13 1162.80 1188.30 1196.96 1224.24 1234.44 1260.67 1269.14 1299.89 1350.10 1358.11 1367.99 1414.40 1477.11 1503.54 1529.60 1558.07 1567.66 1571.83 1577.39 1583.81 1600.13 1600.63 1628.11 1665.92 1719.12 1742.17 1769.93 1782.88 1795.95 1813.48 1823.49 1880.90 1894.61 1946.43 1961.89 1992.02 2013.51 2078.75 2084.40 2139.88 2148.63 2187.39 2208.63 2232.71 2255.13 2308.94 2310.86 2317.38 2351.86 2354.51 2366.44 2379.68 2420.92 2438.88 2540.45 2543.18 2576.66 2686.42 2731.29 2907.41 4636.42 4666.46 4726.07 4770.41 4779.63 4794.89 4817.03 4829.83 4851.34 4882.49 4904.10 4909.96 4953.08 4957.01 0.321435 0.345804 0.346749 0.262155 -2141.394129 -2141.369759 -2141.368815 -2141.453409 2.837297D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE C[C@H](C(=O)c1ccc(cc1)[N-]S(=O)(=O)C)OC(=O)c2cc(ccc2Cl)[N+](=O)[O-] C32856706 RHF 6-31G(d) (6D,10F) C1 425.021026 |X|Y|Z| 46.165361 26.958157 134.769179 55.148327 16 6 8 15 1 |36.858105| |12.508210|36.858105| |8.806394|17.664329|0.500000| |7.505176|12.365265|0.243533|36.858105| |5.764107|8.095850|0.169423|15.767610|73.516695| |5.863976|7.390142|0.188335|13.102778|14.395901|36.858105| |4.275031|4.933025|0.126414|7.721912|11.989337|13.528455|36.858105| |3.493953|3.815475|0.102542|5.105970|8.089655|7.870258|13.979767|36.858105| |3.407467|3.623090|0.101893|4.420931|6.693454|6.669913|7.820282|13.383463|36.858105| |4.090726|4.363568|0.128385|5.036193|7.081696|7.833202|6.867871|7.887950|13.401459|36.858105| |5.550130|6.349463|0.188469|7.538347|9.327713|13.569058|7.961545|6.912687|7.845042|13.915385|36.858105| |2.780817|2.892131|0.081627|3.374947|5.333022|4.542594|5.264546|8.090201|14.199253|7.700706|5.156601|53.358707| |2.523703|2.573053|0.074172|2.837698|4.472156|3.610052|3.811876|4.948297|7.430712|6.257748|4.317470|16.319992|388.023441| |2.609017|2.558427|0.073316|2.742233|4.292663|3.412662|3.468925|4.242103|5.957553|5.720845|4.142575|10.182611|93.345295|73.516695| |2.434743|2.538100|0.075149|2.741354|4.303700|3.416249|3.462279|4.229002|5.978578|5.814982|4.176137|10.168942|93.346839|13.855260|73.516695| |2.076097|2.111950|0.060062|2.327853|3.797118|2.830705|3.084726|3.913365|4.910725|4.054974|3.151380|10.092120|76.469772|13.073237|13.076402|36.858105| |8.114519|13.367821|0.259152|7.915158|13.160205|5.076545|3.909596|3.110705|2.907242|3.320034|4.359630|3.285295|15.433243|3.820785|3.829758|1.837640|73.516695| |5.309304|8.090933|0.206469|6.418063|11.618187|4.472443|3.610018|2.918488|2.719129|3.051567|3.877185|3.112533|14.653290|3.562726|3.696823|1.763964|25.713096|36.858105| |4.602787|7.011655|0.212277|6.006072|10.219977|4.552501|3.662706|3.007565|2.843286|3.224278|4.080081|3.250091|15.359041|3.680333|3.949831|1.837633|15.233828|16.083496|73.516695| |4.105540|5.233335|0.131538|4.650749|9.274321|3.474930|3.011098|2.492859|2.300380|2.497446|3.023663|2.699404|12.762444|3.109993|3.200242|1.572051|14.586204|12.671161|14.240407|36.858105| |3.976313|4.736566|0.112661|4.539944|9.815893|3.387979|3.038420|2.497063|2.256643|2.396305|2.867647|2.657772|12.439065|3.042283|3.069560|1.546769|12.224522|7.696671|9.736296|13.693419|36.858105| |3.141113|3.534525|0.087289|3.450690|7.251467|2.749710|2.552138|2.159570|1.960927|2.050952|2.382093|2.354627|11.106903|2.718986|2.740003|1.402978|8.238119|5.082430|7.249060|7.965144|13.819078|36.858105| |2.707857|3.036278|0.077982|2.910180|5.861172|2.395819|2.226575|1.923852|1.773680|1.859699|2.131576|2.153000|10.278083|2.512241|2.560463|1.305366|6.892774|4.434055|6.696231|6.816168|7.886085|13.764935|36.858105| |2.749479|3.156549|0.083476|2.938763|5.740652|2.425413|2.215191|1.921299|1.794005|1.905065|2.192638|2.174109|10.454089|2.549295|2.633424|1.319942|7.250030|4.987068|7.732558|7.878051|6.863865|8.019619|13.833669|36.858105| |3.262415|3.936740|0.105172|3.536346|6.802336|2.834958|2.514374|2.149671|2.014283|2.175078|2.557760|2.408129|11.552301|2.811976|2.925326|1.438616|9.587759|7.468473|11.143123|13.710618|7.958851|6.957186|7.949390|13.716250|36.858105| |2.978290|3.576918|0.102538|3.140556|5.702164|2.633473|2.316727|2.026239|1.945924|2.129899|2.476213|2.344269|11.436260|2.778555|2.947111|1.420365|7.996913|6.047768|10.949451|6.961976|4.747574|4.261272|4.807034|7.137629|10.986459|448.794386| |2.859852|3.081626|0.075590|3.113062|6.589048|2.551832|2.437893|2.082274|1.874558|1.928147|2.204216|2.270676|10.674643|2.622192|2.604762|1.362419|6.719803|3.871866|5.750687|5.116570|7.783552|13.079792|7.795729|5.144933|4.541554|25.804267|53.358707| |3.100214|3.274733|0.078450|3.393668|7.344383|2.766913|2.668472|2.256049|2.006519|2.050639|2.350711|2.418639|11.270756|2.777965|2.721417|1.436108|6.962752|3.808603|5.633788|4.663232|7.066973|8.382297|5.430975|4.100907|3.911284|23.221547|21.779117|73.516695| |2.432303|2.588937|0.064924|2.609607|5.377351|2.205874|2.131390|1.856710|1.684481|1.722948|1.938815|2.065681|9.782575|2.402937|2.392436|1.260647|5.482793|3.190004|4.910700|4.086282|5.426447|8.385961|7.115471|4.700506|3.919221|23.356139|21.657424|16.017884|73.516695| |17.618826|8.824776|0.209790|6.772738|8.981185|6.329690|4.562116|3.845170|3.891141|4.861991|6.640871|4.263602|20.315044|5.365361|4.831472|2.294947|10.248501|4.275908|7.023691|3.390862|3.297072|2.694772|2.361131|2.395894|2.792367|20.992141|3.405296|4.823931|3.850311|0.500000| |17.573238|8.865373|0.173393|6.920103|10.646684|5.305757|4.170583|3.381433|3.187370|3.631586|4.681095|3.589744|16.819150|4.346805|3.993786|1.986010|13.064803|4.900298|7.291902|4.084705|4.236217|3.360539|2.816024|2.773057|3.208722|22.626124|4.283789|6.262099|4.695385|0.300993|0.500000| |17.567526|8.862059|0.212353|5.481530|8.071425|4.504843|3.465809|2.947249|2.935208|3.507180|4.498630|3.356722|16.347370|4.256565|3.999391|1.911853|13.140599|5.048632|7.778065|4.015968|3.784284|3.051249|2.691240|2.773172|3.292840|24.692919|3.740400|5.184961|4.203330|0.300139|0.300526|0.500000| |3.953572|4.570774|0.113369|7.205890|13.495947|8.909910|17.728386|9.005611|5.591103|4.950239|5.659642|5.801105|22.817580|5.242526|5.224838|2.733090|6.880457|3.628283|6.395753|3.131546|3.263153|2.752737|2.364744|2.312811|2.594482|18.712699|3.633434|5.268406|4.122492|0.111983|0.111904|0.090042|0.500000| |2.977370|3.203451|0.085689|4.149066|6.987746|5.607142|8.965203|17.729536|8.903433|5.632571|4.973730|10.250247|32.894879|6.953629|6.909457|4.007383|4.839875|2.589824|4.717677|2.276005|2.308736|2.034521|1.819457|1.802739|1.986971|14.985833|2.707773|3.835740|3.182933|0.089348|0.081749|0.071163|0.215871|0.500000| |3.706200|3.837252|0.116191|4.107170|5.927272|5.615536|4.953809|5.608852|8.807428|17.771242|9.017567|9.379608|49.715224|11.993764|12.490599|4.243211|5.327835|2.774173|5.237509|2.292508|2.180559|1.886723|1.731904|1.785696|2.031322|16.255598|2.411131|3.322129|2.837014|0.122658|0.090568|0.091805|0.107555|0.123644|0.500000| |6.312313|7.157342|0.241573|6.850446|8.509581|8.828493|5.633805|4.971982|5.630343|9.109668|17.702509|5.688111|27.007868|6.715986|6.797495|2.828290|8.392440|4.128236|7.783634|3.138191|2.899398|2.396968|2.165199|2.258667|2.669034|21.172819|2.976732|4.102090|3.422709|0.213606|0.136462|0.146948|0.123822|0.107870|0.221906|0.500000| |2.057904|2.068855|0.058032|2.293719|3.773949|2.773602|3.075439|3.913274|4.693516|3.794955|3.017222|9.390356|57.438873|12.024038|9.671047|17.635350|3.211060|1.722157|3.155908|1.545237|1.535173|1.396625|1.293862|1.299477|1.409658|11.073163|1.860569|2.576015|2.249681|0.063232|0.055340|0.052451|0.076615|0.114617|0.107024|0.074813|0.500000| |1.936260|1.956299|0.055960|2.113808|3.450406|2.518273|2.673144|3.254152|4.005568|3.541830|2.823585|7.386770|58.022398|12.037095|12.037841|17.601801|3.048138|1.648467|3.053723|1.474714|1.445821|1.317132|1.232555|1.249826|1.359140|10.847204|1.739044|2.384209|2.109810|0.059319|0.051314|0.050119|0.066416|0.091089|0.106282|0.072242|0.298049|0.500000| |1.992406|2.061113|0.058682|2.293410|3.779408|2.775079|3.071999|3.905538|4.700972|3.814931|3.026791|9.381636|57.448213|9.670348|12.032023|17.635178|3.215053|1.756067|3.273258|1.570195|1.543189|1.403140|1.308818|1.324556|1.441625|11.438643|1.852830|2.542902|2.243406|0.060396|0.053034|0.050951|0.076447|0.114010|0.108042|0.075151|0.298301|0.298056|0.500000| 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