Version2.4 2021-05-20T10:16:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccccc1[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4 C64612922 RHF 6-31G(d) (6D,7F) COc1ccccc1[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4 C01[X(C19H19N4O4S1)] 135 C1 462 COc1ccccc1[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 COc1ccccc1[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 COc1ccccc1[N-][S](=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4 InChIKey=TTYFEJGDTOBSDB-OALUTQOASA-N InChI=1S/C19H19N4O4S/c1-26-17-10-6-5-9-15(17)23-28(24,25)14-11-16(20-12-14)19-22-21-18(27-19)13-7-3-2-4-8-13/h2-10,12,18-19,21-22H,11H2,1H3/q-1/t18-,19-/m0/s1 InChI=1/C19H19N4O4S/c1-26-17-10-6-5-9-15(17)23-28(24,25)14-11-16(20-12-14)19-22-21-18(27-19)13-7-3-2-4-8-13/h2-10,12,18-19,21-22H,11H2,1H3/q-1/t18-,19-/m0/s1 COc1ccccc1[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4 C01[X(C19H19N4O4S1)] 135 C01 462 COc1ccccc1[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 CO[C]1[CH][CH][CH][CH][C]1[N][S]([O])([O])C1=CN=C(C1)[C@H]1NN[C@@H](O1)[C]1[CH][CH][CH][CH][CH]1 CO[C]1[CH][CH][CH][CH][C]1[N][S]([O])([O])C2=CN=C(C2)[C@H]3NN[C@@H](O3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=UKTVIZCAQHGYTO-OALUTQOASA-N InChI=1S/C19H19N4O4S/c1-26-17-10-6-5-9-15(17)23-28(24,25)14-11-16(20-12-14)19-22-21-18(27-19)13-7-3-2-4-8-13/h2-10,12,18-19,21-22H,11H2,1H3/t18-,19-/m0/s1 InChI=1/C19H19N4O4S/c1-26-17-10-6-5-9-15(17)23-28(24,25)14-11-16(20-12-14)19-22-21-18(27-19)13-7-3-2-4-8-13/h2-10,12,18-19,21-22H,11H2,1H3/t18-,19-/m0/s1 2663.0825259124 -1645.1653303 1-A 17523.4562 105 357 462 |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|A|A| -92.02657 -20.49987 -20.45780 -20.36787 -20.36545 -15.52344 -15.51553 -15.46582 -15.35942 -11.24772 -11.23946 -11.18150 -11.17976 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5.3018 5.0363 4.0504 7.1667 5.9062 5.2788 3.5587 5.1271 4.9954 6.4520 4.9290 6.0535 4.7074 6.2962 5.8315 6.7900 5.2986 3.7154 1.6604 4.1716 3.5841 2.4103 4.0556 4.6645 4.7639 5.8397 2.9527 4.3727 6.9375 3.6641 2.8827 3.7862 6.9476 5.2502 7.2132 4.0079 4.4406 5.4673 6.3402 3.9407 2.7195 8.9140 4.2256 1.8666 4.2726 1.9842 2.2860 1.7940 3.6584 5.7507 4.0185 4.1163 1.4953 1.2496 2.8662 4.9800 1.3695 2.0481 1.6399 1.4608 1.3062 7.2029 5.0690 5.3503 2.0101 1.7257 1.3285 2.4231 3.0136 2.8387 3.1799 4.2824 1.8825 3.2157 3.4232 2.1718 2.3245 2.3093 1.5011 2.5106 1.8193 1.2743 1.8778 1.2993 1.6756 1.6568 1.6422 2.6467 4.2790 2.0873 3.3610 2.1981 1.4366 1.4835 2.7393 1.5243 2.0277 1.4615 1.2647 1.8155 1.1420 1.6202 2.0042 2.0653 1.2987 1.0503 1.2253 1.0754 2.2545 2.5522 5.0858 5.0469 5.3362 8.0547 5.3023 8.5000 1.0363 1.0859 1.1054 1.0618 1.0867 1.0981 1.1014 1.0858 1.0863 1.0942 1.0904 1.0944 1.0927 1.0981 1.0931 1.0936 1.0981 1.0747 1.0773 0.0003 0.0006 0.0011 0.0040 0.0052 0.0063 0.0077 0.0130 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2.1327 11.3112 11.2680 3.7830 5.1281 3.2398 0.2916 5.4648 7.2933 8.8972 6.8672 0.0492 5.8824 4.2785 1.3796 2.2584 4.4861 11.4560 63.6444 13.8371 25.8910 3.1926 41.3946 0.4129 41.5204 21.7720 210.5123 7.1896 45.7693 4.6576 48.1765 56.5989 46.9139 13.5883 25.8405 15.7215 14.0710 1.6220 0.1611 38.8906 18.0631 9.6137 17.1734 23.5096 3.9699 13.7227 290.9297 7.3705 3.3330 45.7167 25.5432 0.8359 30.0998 63.1637 75.8979 21.5512 187.7221 3.6164 253.1396 67.8354 15.2852 47.2771 116.0736 105.9407 121.9196 87.9791 2.5395 2.4373 6.5614 60.6957 19.0593 82.3688 171.7903 134.5101 18.2104 371.3520 15.8897 60.6389 30.3035 701.8027 90.4573 8.4976 63.9493 62.9190 29.8666 13.0153 38.7088 54.2644 12.2929 44.8887 1.0240 55.0752 30.5989 5.0303 400.9452 32.5798 84.2908 0.4076 2.6894 1.3066 24.4438 80.6857 72.5750 89.1899 2.1471 29.7783 67.9264 1.0662 11.0060 0.0136 82.2602 15.7062 45.2275 55.7906 34.3458 5.9590 3.3982 8.3510 10.7489 10.5164 1.4895 5.2210 6.6957 1.6927 2.2964 2.9131 2.1919 0.5750 2.4997 1.5471 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6 6 1 7 7 6 1 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.00000 14.00307 12.00000 12.00000 12.00000 1.00783 14.00307 14.00307 12.00000 1.00783 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 5633.9410 27738.9693 30390.3113 0.99998 0.00550 0.00161 -0.00551 0.99992 0.01098 -0.00155 -0.01099 0.99994 1 0.01537 0.00312 0.00285 0.32033 0.06506 0.05939 14.73 19.94 31.02 44.20 55.81 64.77 87.32 94.22 114.38 141.89 174.72 228.35 241.85 253.90 302.43 337.12 378.17 399.46 413.25 446.66 490.46 496.90 516.71 566.66 597.96 633.24 655.80 699.87 729.02 737.78 742.07 801.43 825.51 851.04 875.71 907.51 917.62 930.94 975.45 1003.71 1017.08 1082.07 1100.58 1123.92 1151.44 1178.76 1181.44 1218.34 1244.03 1259.51 1338.57 1343.26 1351.18 1387.06 1413.61 1430.17 1435.04 1459.76 1502.47 1513.09 1525.56 1527.68 1562.50 1570.64 1591.60 1595.69 1619.16 1626.50 1648.57 1661.96 1688.63 1698.37 1702.44 1729.45 1738.01 1757.75 1761.55 1769.78 1779.91 1799.61 1808.47 1863.12 1863.91 1870.73 1890.32 1910.86 1911.24 1920.62 1931.93 1959.21 1998.25 2060.75 2081.35 2084.17 2109.64 2112.77 2146.04 2169.64 2182.73 2212.70 2270.38 2272.64 2312.09 2327.58 2350.78 2375.34 2380.36 2396.38 2408.54 2414.41 2539.86 2561.36 2569.21 2597.56 2612.55 2683.88 4565.03 4593.65 4631.77 4664.12 4700.64 4728.57 4730.35 4786.74 4817.47 4820.36 4834.92 4851.47 4862.74 4865.92 4893.35 4913.98 4978.09 5203.89 5491.71 0.394240 0.417092 0.418036 0.335839 -1644.771090 -1644.748239 -1644.747295 -1644.829491 2.756867D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE COc1ccccc1[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4 C64612922 RHF 6-31G(d) (6D,10F) C1 399.112702 |X|Y|Z| 119.046281 48.973412 30.867888 56.458288 24 6 7 8 16 18 4 1 1 |36.858105| 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|2.480059|4.659822|2.290584|1.985451|1.783102|1.796100|2.014619|2.323972|3.689577|18.890834|4.478133|4.144619|3.378664|3.344200|5.676219|5.296480|4.409014|8.385170|0.194049|18.292222|53.358707| |2.445351|4.662727|2.327050|2.014841|1.822143|1.850013|2.085180|2.392698|3.811463|19.879642|4.884744|4.267711|3.540153|3.389312|5.627028|5.478466|4.821462|8.317681|0.180518|11.885927|17.950298|36.858105| |2.722825|5.182167|2.548675|2.192739|1.961217|1.976623|2.227834|2.588887|4.112625|20.868729|5.162094|4.382584|3.627467|3.321940|5.251646|5.146161|5.069509|6.678948|0.142307|10.198872|12.620776|17.605189|0.500000| |2.413976|4.745135|2.413909|2.067182|1.888459|1.952701|2.240233|2.562872|4.197611|22.936911|5.653503|4.889176|4.346699|4.238049|7.474625|7.891081|6.174582|13.547791|0.259439|11.652967|11.429940|13.482579|0.260206|73.516695| |2.086333|3.913211|1.992497|1.764335|1.617448|1.640739|1.821093|2.041619|3.164634|16.679217|4.192524|3.660637|2.838195|2.758228|4.444479|3.981214|3.591494|5.405510|0.137091|7.296724|10.554295|12.607580|0.246482|13.972181|36.858105| |1.872421|3.539583|1.839443|1.640036|1.524724|1.562234|1.733400|1.911950|2.953487|15.991164|4.087567|3.555043|2.702509|2.671621|4.293147|3.707501|3.305812|4.807847|0.130618|5.862558|7.358550|7.521026|0.162839|12.209080|13.742958|36.858105| |1.670086|3.120813|1.635863|1.479407|1.385259|1.415075|1.551473|1.689856|2.563431|13.832509|3.556216|3.120270|2.266405|2.247223|3.514906|2.924079|2.672394|3.577882|0.099465|4.532257|5.535865|5.008096|0.119409|8.137395|7.922361|13.723544|36.858105| |1.628947|2.999169|1.564282|1.425595|1.330648|1.346797|1.462910|1.593879|2.389439|12.666494|3.237104|2.864043|2.041461|2.009951|3.099239|2.567376|2.391691|3.099282|0.085029|4.149729|5.171108|4.435885|0.110743|6.749513|6.842892|7.922545|13.771383|36.858105| |1.764011|3.216398|1.655120|1.504926|1.390874|1.396022|1.514342|1.666563|2.496925|12.998500|3.288095|2.917915|2.097755|2.045646|3.154083|2.652811|2.493183|3.242947|0.086727|4.575998|5.988279|5.038663|0.128871|7.008011|7.907879|6.873322|7.952428|13.728786|36.858105| |2.007210|3.679743|1.866425|1.674623|1.531903|1.536373|1.681636|1.877844|2.852002|14.734442|3.693263|3.262806|2.427907|2.348922|3.677854|3.193957|2.981728|4.071092|0.105035|5.952125|8.525542|7.619417|0.189613|9.134118|13.687141|7.947608|6.891526|7.938379|13.776011|36.858105| |17.601535|17.066829|5.873230|4.942753|3.630698|3.196296|3.411089|4.391856|5.891903|23.024482|5.096319|4.973025|3.202555|2.783596|3.629805|2.943605|3.436282|2.740039|0.066966|4.218560|3.761485|2.675443|0.083386|4.602394|2.255636|1.991819|1.767659|1.732886|1.898399|2.184116|0.500000| |17.506277|16.455785|7.040222|6.814282|4.620257|3.775888|3.811067|4.737133|5.705628|22.224941|4.880362|5.011758|2.902823|2.559144|3.236333|2.525124|2.916801|2.306911|0.057758|3.419346|3.059562|2.190923|0.066552|3.862196|1.892218|1.713047|1.539806|1.504389|1.621404|1.827079|0.299980|0.500000| |17.505271|16.452928|7.020169|6.807428|4.613827|3.767704|3.800016|4.722092|5.685166|22.272118|5.138488|4.813409|2.894834|2.486683|3.175084|2.546785|3.024419|2.352165|0.058106|3.468958|3.170580|2.336430|0.072826|4.066725|2.025564|1.822961|1.638807|1.607216|1.741024|1.966504|0.300029|0.299618|0.500000| |7.670944|12.688234|8.945345|17.734615|8.929451|5.684120|4.976122|5.581501|5.752302|22.785489|5.230508|5.172834|2.737847|2.377224|2.928217|2.261252|2.664163|2.037217|0.051391|2.895014|2.627824|1.944643|0.058927|3.491365|1.713190|1.583560|1.436052|1.395395|1.481644|1.644985|0.148750|0.230606|0.231412|0.500000| |3.944314|7.441375|5.630042|8.872544|17.695733|8.894538|5.625644|4.869632|4.913313|21.423837|5.118277|5.134566|2.451068|2.163259|2.618093|1.973892|2.294677|1.765390|0.045288|2.431226|2.222936|1.665388|0.049622|3.046642|1.494727|1.412843|1.293845|1.249030|1.304479|1.426460|0.089529|0.114312|0.114251|0.215826|0.500000| |3.151338|6.508711|4.957893|5.655715|8.935865|17.681016|8.934284|5.600984|5.634206|26.750154|6.558287|6.731544|2.816900|2.473659|2.888763|2.135261|2.504384|1.859701|0.047975|2.481573|2.245855|1.702887|0.050167|3.201982|1.527194|1.466818|1.337683|1.272629|1.311354|1.432022|0.075261|0.087314|0.087147|0.124474|0.213443|0.500000| |3.332384|7.557486|5.650535|4.977941|5.662671|8.947897|17.755402|8.935138|9.456700|49.766467|11.625119|12.585299|4.263546|3.552438|3.887047|2.841580|3.482947|2.352754|0.060084|3.054107|2.690289|2.058246|0.060429|3.994698|1.806432|1.740021|1.557749|1.457841|1.496070|1.654859|0.081848|0.088386|0.088107|0.107972|0.124189|0.217534|0.500000| |2.532998|5.386446|3.004261|2.513103|2.392993|2.655464|3.268396|3.609918|6.331706|43.878645|8.464894|12.265544|8.848900|17.809235|11.966068|6.034600|5.712858|4.209817|0.113984|4.852204|3.903882|2.872705|0.077934|6.187568|2.415098|2.368529|2.033949|1.829867|1.850687|2.090951|0.070373|0.066747|0.063737|0.062882|0.058757|0.068474|0.098105|0.500000| |3.977048|8.857408|4.220277|3.246240|2.814734|2.919843|3.577084|4.625932|8.922896|42.280188|8.972560|7.718633|8.850783|6.293085|8.471486|8.795505|17.568192|6.335651|0.132890|8.439762|6.260328|4.844685|0.149877|9.868974|3.544940|3.139051|2.564684|2.350732|2.507266|3.033861|0.117505|0.094452|0.098844|0.082635|0.067797|0.071225|0.096087|0.131409|0.500000| |3.088639|6.647677|3.477518|2.812554|2.560078|2.737224|3.347205|3.992666|7.268520|42.512359|10.887082|7.657466|8.814703|6.273611|8.462549|8.806364|17.552659|6.293622|0.135759|6.930037|5.708184|4.980917|0.149433|11.523394|3.806291|3.564626|2.863334|2.533516|2.615878|3.116617|0.088035|0.075134|0.080745|0.071137|0.062387|0.068572|0.094295|0.130976|0.301185|0.500000| |2.713477|5.191965|2.524735|2.151341|1.919378|1.940870|2.204556|2.581474|4.198500|21.355809|4.781286|4.771110|4.004279|4.173335|7.455657|6.615025|5.002915|9.176084|0.221870|25.952131|12.919591|6.164057|0.151629|10.875400|4.383363|3.671269|2.959993|2.750755|3.014829|3.773828|0.084334|0.069309|0.068337|0.057693|0.048439|0.049213|0.060047|0.098567|0.147137|0.118075|0.500000| |2.210149|4.142467|2.070685|1.814262|1.647287|1.666312|1.860252|2.114279|3.328710|17.360725|4.131303|3.888807|3.084161|3.152216|5.431478|4.787766|3.847416|7.572429|0.207522|12.976122|25.671427|9.577733|0.184453|13.157601|7.561885|5.715839|4.345105|4.005216|4.508935|6.097362|0.067599|0.056420|0.057815|0.048998|0.042127|0.042846|0.051082|0.076510|0.107514|0.102114|0.230157|0.500000| |1.882327|3.608848|1.891084|1.676715|1.566651|1.620880|1.814240|1.995666|3.117327|17.269439|4.440120|3.840217|2.972862|2.973672|4.853530|4.181685|3.630837|5.382028|0.149771|5.978539|6.910809|6.971685|0.151484|14.140662|8.949485|17.762317|8.895939|5.640220|4.955708|5.656985|0.055198|0.047892|0.050661|0.044612|0.040168|0.042338|0.051041|0.072822|0.092402|0.109990|0.103766|0.148907|0.500000| |1.556908|2.918606|1.545960|1.404532|1.325688|1.361116|1.489968|1.607245|2.428773|13.261520|3.433997|3.020445|2.153955|2.153228|3.338636|2.716323|2.485277|3.222375|0.091373|3.992395|4.657739|4.082821|0.099395|7.092249|5.643183|8.922559|17.708391|8.919590|5.649158|4.960930|0.045413|0.040077|0.042475|0.037773|0.034468|0.035938|0.041814|0.054698|0.065458|0.074101|0.073576|0.101785|0.214885|0.500000| |1.498802|2.747063|1.442369|1.325156|1.243499|1.257686|1.357424|1.467348|2.180054|11.563957|2.962664|2.637122|1.837653|1.814224|2.763394|2.250766|2.113621|2.648529|0.073315|3.548030|4.281021|3.547251|0.090717|5.583792|4.935516|5.636195|8.912304|17.706608|8.899863|5.644487|0.044076|0.038666|0.041227|0.036109|0.032576|0.033160|0.037616|0.046346|0.057723|0.061998|0.066481|0.092016|0.123991|0.214802|0.500000| |1.698873|3.061116|1.575016|1.443858|1.334337|1.331182|1.432583|1.571844|2.330113|12.021695|3.032886|2.712958|1.912015|1.861474|2.833342|2.355082|2.241360|2.811480|0.075273|4.045908|5.153845|4.111975|0.109372|5.847413|5.633378|4.951441|5.649535|8.900557|17.707916|8.930748|0.050847|0.043551|0.046803|0.039740|0.034932|0.034779|0.039161|0.047132|0.063286|0.064830|0.075546|0.106733|0.107558|0.124111|0.214454|0.500000| |2.148733|3.886209|1.943849|1.743843|1.580273|1.570477|1.712869|1.928234|2.915294|14.763411|3.660131|3.260160|2.416828|2.318608|3.596662|3.131424|2.973823|3.929856|0.099371|6.156111|8.929172|7.112273|0.195876|8.344106|8.913954|5.652620|4.960925|5.644470|8.922312|17.708630|0.065843|0.054133|0.058478|0.047924|0.040889|0.040466|0.046415|0.057307|0.086518|0.084969|0.109409|0.165681|0.124410|0.107647|0.124093|0.215407|0.500000| 1643.168918 -9217.168697 3456.314816 -190.563123 -4308.248086 2663.082718 -1645.165368 2.001215 409F800000000029 444A2D9D2B3BF797 43D00856751E9A15 41F384A91FFFFFFC 37EA22391F5F0C00 43EAB7E61B497C2E