Version2.4 2021-05-25T19:39:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1nnc(s1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)Cl)c4ccc(cc4)C(C)(C)C C09370777 RHF 6-31G(d) (6D,7F) Cc1nnc(s1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)Cl)c4ccc(cc4)C(C)(C)C C01[X(C24H21Cl1N3O3S1)] 153 C1 530 Clc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)C(C)(C)C)c1nnc(s1)C Clc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)C(C)(C)C)c1nnc(s1)C Cc1sc(nn1)N2[C@H](c3ccc(cc3)C(C)(C)C)C(=C([O-])C2=O)C(=O)c4ccc(Cl)cc4 InChIKey=MJKWKUSGCYSRKK-LJQANCHMSA-M InChI=1S/C24H22ClN3O3S/c1-13-26-27-23(32-13)28-19(14-5-9-16(10-6-14)24(2,3)4)18(21(30)22(28)31)20(29)15-7-11-17(25)12-8-15/h5-12,19,30H,1-4H3/p-1/t19-/m1/s1 InChI=1/C24H22ClN3O3S/c1-13-26-27-23(32-13)28-19(14-5-9-16(10-6-14)24(2,3)4)18(21(30)22(28)31)20(29)15-7-11-17(25)12-8-15/h5-12,19,30H,1-4H3/p-1/t19-/m1/s1/fC24H21ClN3O3S/h30h/q-1 Cc1nnc(s1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)Cl)c4ccc(cc4)C(C)(C)C C01[X(C24H21Cl1N3O3S1)] 153 C01 530 Clc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)C(C)(C)C)c1nnc(s1)C CC1=N[N][C](S1)N1[C@H]([C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl CC1=N[N][C](S1)N2[C@H]([C]3[CH][CH][C]([CH][CH]3)C(C)(C)C)[C](C(=O)[C]4[CH][CH][C](Cl)[CH][CH]4)C(=O)C2=O InChIKey=MQOKZVMLJNXAOG-LJQANCHMSA-N InChI=1S/C24H21ClN3O3S/c1-13-26-27-23(32-13)28-19(14-5-9-16(10-6-14)24(2,3)4)18(21(30)22(28)31)20(29)15-7-11-17(25)12-8-15/h5-12,19H,1-4H3/t19-/m1/s1 InChI=1/C24H21ClN3O3S/c1-13-26-27-23(32-13)28-19(14-5-9-16(10-6-14)24(2,3)4)18(21(30)22(28)31)20(29)15-7-11-17(25)12-8-15/h5-12,19H,1-4H3/t19-/m1/s1 3494.9427824906 -2166.023942 1-A 16437.7884 122 408 530 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47 48 49 50 51 52 53 6 6 7 7 6 16 7 6 1 6 6 6 8 8 6 8 6 6 6 6 6 6 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 14.00307 12.00000 31.97207 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 13833.2117 20440.3589 25519.7223 0.99941 -0.02576 -0.02291 0.02634 0.99933 0.02558 0.02224 -0.02617 0.99941 1 0.00626 0.00424 0.00339 0.13046 0.08829 0.07072 20.86 30.77 32.88 46.09 58.08 77.20 92.33 95.72 113.50 125.56 143.84 156.78 191.56 205.38 216.90 242.11 269.54 324.03 335.98 367.67 379.12 401.86 413.91 420.92 436.77 466.68 478.03 497.81 524.41 528.97 543.68 559.71 578.80 612.68 614.79 645.55 661.92 665.04 697.03 713.22 730.00 764.71 821.62 858.63 884.69 910.98 920.71 925.00 992.84 1006.95 1011.68 1031.90 1072.95 1079.82 1099.10 1141.43 1190.13 1199.44 1223.09 1239.01 1277.63 1301.48 1303.08 1337.56 1354.76 1358.16 1362.67 1383.11 1388.18 1452.16 1465.49 1508.53 1562.94 1565.31 1581.14 1585.61 1587.53 1592.88 1603.46 1623.21 1641.21 1660.19 1674.79 1705.46 1720.76 1727.92 1735.54 1767.05 1788.44 1827.97 1836.45 1849.51 1867.03 1888.22 1910.03 1917.08 1940.57 1946.16 1960.36 1972.48 2040.59 2073.69 2076.57 2097.63 2156.53 2193.16 2222.54 2233.32 2233.64 2243.80 2245.92 2277.25 2278.72 2336.73 2343.20 2346.57 2351.85 2358.22 2374.85 2383.65 2397.56 2399.95 2438.65 2455.05 2537.26 2542.14 2563.17 2590.12 2610.16 2621.51 2798.79 2865.94 4591.97 4595.91 4613.17 4618.07 4678.58 4679.47 4694.58 4694.93 4704.31 4707.85 4717.13 4721.15 4763.72 4831.74 4853.30 4860.11 4869.62 4872.31 4886.54 4887.82 4897.98 0.435521 0.463170 0.464114 0.373828 -2165.588421 -2165.560772 -2165.559828 -2165.650114 3.028207D-04 MUNgauss RevisionA2.1 retrievium 25-May-2021 DUDE Cc1nnc(s1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)Cl)c4ccc(cc4)C(C)(C)C C09370777 RHF 6-31G(d) (6D,10F) C1 466.099216 |X|Y|Z| 92.353392 73.521015 50.031951 69.775656 23 6 7 16 19 3 1 |36.858105| |12.718321|36.858105| |7.821552|15.013878|53.358707| |5.237706|8.634001|18.969563|53.358707| |4.936171|8.020844|11.751519|20.284822|36.858105| |6.688091|10.936352|10.219859|10.184824|10.899313|388.023441| |3.665722|5.109691|7.388777|11.153337|13.949167|49.338642|53.358707| |3.029664|3.976819|6.140419|9.056444|7.644876|32.827353|17.565048|36.858105| |3.062972|4.011191|6.494158|9.748275|7.112030|30.872935|12.529038|17.623317|0.500000| |2.540757|3.167486|4.625555|6.069100|5.229490|26.908974|11.133462|12.518815|0.240694|36.858105| |2.588306|3.200579|4.439399|5.590798|5.190315|29.202653|11.033131|7.868368|0.165662|13.526807|36.858105| |3.231199|4.196865|5.616508|7.229858|7.870507|43.401288|18.835147|7.994529|0.170324|8.111275|12.387109|36.858105| |3.391531|4.287321|5.355182|6.345154|6.763009|48.687637|11.406190|5.406931|0.126686|5.425649|7.725469|15.945980|73.516695| |2.308482|2.757401|3.746155|4.489402|4.027965|24.859326|7.467653|5.265444|0.121425|7.879427|15.772871|8.017397|11.773003|73.516695| |2.157026|2.596214|3.809633|4.762901|3.821789|21.002919|6.969506|7.294235|0.176112|13.298923|7.591748|5.089799|6.958244|10.986184|36.858105| |1.933414|2.276128|3.272870|3.947035|3.176772|18.462592|5.552395|5.114053|0.126056|8.084630|6.466890|4.325875|6.260200|11.104871|15.726062|73.516695| |2.071849|2.470949|3.729767|4.622981|3.468434|18.981613|5.840810|6.245975|0.176071|7.494645|4.934993|3.932008|5.622481|7.418308|12.508619|14.605454|36.858105| |1.862553|2.176742|3.267779|3.920877|2.896936|16.440209|4.673375|4.629462|0.127454|5.192942|3.853636|3.187481|4.732637|6.097292|7.595230|11.805327|13.699689|36.858105| |1.753575|2.020542|3.057294|3.585296|2.571283|14.836221|3.968224|3.763770|0.108621|3.915954|3.071334|2.673126|4.070903|4.927611|5.021350|8.075581|7.887546|13.781188|36.858105| |1.804184|2.076839|3.183364|3.717582|2.604276|14.962959|3.928991|3.688732|0.112892|3.677938|2.907595|2.601798|3.982965|4.628222|4.436545|6.914487|6.869623|7.992533|13.767341|36.858105| |1.985564|2.318077|3.589699|4.275712|2.979340|16.728204|4.521452|4.330653|0.141407|4.248059|3.278985|2.946162|4.450760|5.110661|4.977047|7.336053|7.882544|6.880478|7.914039|13.810866|36.858105| |2.149849|2.565797|3.949386|4.890173|3.528672|19.158104|5.672707|5.854209|0.193552|6.068395|4.295020|3.688489|5.366304|6.458483|7.462118|9.806078|13.733018|7.980018|6.881988|7.992285|13.729640|36.858105| |1.631007|1.836017|2.801943|3.157748|2.182556|12.945634|3.178305|2.821690|0.085749|2.759808|2.300149|2.121893|3.336826|3.735870|3.149886|5.122254|4.207799|4.764297|7.016195|10.859420|7.022249|4.761649|448.794386| |2.899078|3.710767|5.823681|8.084351|6.085037|28.777998|10.472282|12.450025|0.249214|7.407102|5.443338|5.527761|7.550294|7.336670|5.861255|7.922968|5.609912|4.759600|3.943124|3.716945|4.049524|4.976737|23.188778|36.858105| |2.856146|3.576909|5.904500|7.819474|5.088782|25.341346|7.428087|7.498668|0.205209|5.106695|3.971801|4.086368|5.980116|5.702999|4.562825|6.450196|4.988257|4.527218|4.093428|4.007586|4.283574|4.814125|25.645404|13.733431|36.858105| |2.592842|3.106576|4.970791|5.952917|3.941929|21.592270|5.551024|4.987716|0.133652|3.905325|3.229348|3.296152|5.040832|4.852440|3.682495|5.532692|4.014516|3.992286|3.775467|3.594192|3.588562|3.791098|24.332908|7.893256|13.770649|36.858105| |2.409187|2.833182|4.321169|5.027121|3.542667|20.376351|5.097590|4.365961|0.110259|3.672343|3.155177|3.184123|4.946372|4.842611|3.491671|5.446562|3.607684|3.699708|3.407158|3.104630|3.033185|3.248455|21.268639|6.723806|7.856896|13.674736|36.858105| |2.442131|2.910163|4.308924|5.127315|3.858597|22.142694|5.871604|4.980320|0.116614|4.334845|3.781115|3.764389|5.759219|5.754809|4.005297|6.278595|3.843509|3.841495|3.330190|2.972022|2.956023|3.310930|19.840100|7.884857|6.933445|8.032827|13.690531|36.858105| |2.654928|3.281297|4.869012|6.173906|4.907135|26.207752|8.251639|7.487237|0.155795|6.219516|5.175099|5.102334|7.298063|7.366698|5.242695|7.752335|4.685293|4.324048|3.550509|3.199130|3.315357|3.936783|20.559842|13.743601|8.033125|6.940656|7.860105|13.744357|36.858105| |2.134307|2.417295|3.617457|3.997100|2.808456|17.074645|3.937725|3.228291|0.083962|2.848744|2.534885|2.553823|4.097171|4.023356|2.779734|4.502436|2.890989|3.055572|2.935275|2.686326|2.561659|2.650303|19.346047|4.358302|4.977595|7.498034|12.385183|7.392208|4.944985|36.858105| |1.889275|2.118527|3.184446|3.510017|2.447728|14.883843|3.460970|2.901933|0.077559|2.629057|2.308142|2.268705|3.634056|3.703487|2.670650|4.371426|2.891675|3.195101|3.215774|2.911045|2.666866|2.664723|21.559016|3.743659|4.371419|6.209556|7.566146|5.267226|4.003887|12.361551|36.858105| |1.966044|2.195815|3.187408|3.480629|2.529082|15.903236|3.586943|2.857291|0.072937|2.630009|2.416207|2.415148|3.940090|3.922974|2.576131|4.299164|2.588143|2.743687|2.589563|2.337165|2.230204|2.334276|16.884165|3.679143|3.826544|4.941518|7.454922|6.578260|4.450715|12.398244|7.660151|36.858105| |2.259633|2.510390|3.766402|3.998272|2.738873|17.084835|3.674119|2.898340|0.077060|2.508735|2.276494|2.365153|3.868678|3.623096|2.396973|3.877250|2.486725|2.557243|2.498204|2.373605|2.308055|2.361913|17.556496|3.741403|4.373609|6.212002|7.566213|5.262276|3.997026|12.361164|7.576879|7.660685|36.858105| |17.552031|8.883563|8.233864|6.101476|4.405121|43.357298|4.630553|2.823481|0.077520|2.404182|2.474384|3.071061|5.815331|3.965569|2.052330|3.302224|1.957652|1.779174|1.671440|1.701088|1.848698|1.999762|12.374981|2.766685|2.705877|2.512297|2.389739|2.438519|2.610666|2.143155|1.877011|2.001978|2.287069|0.500000| |17.551387|8.884806|8.245764|6.111760|4.411276|43.472498|4.633333|2.813078|0.079373|2.421429|2.502676|3.106456|5.921307|4.023366|2.065575|3.317270|1.974338|1.769238|1.666014|1.719054|1.899368|2.057740|12.507903|2.625656|2.557950|2.313451|2.159586|2.205621|2.411788|1.923155|1.724372|1.787527|2.011200|0.301595|0.500000| |17.609667|9.034026|10.221424|6.667134|4.308974|36.247069|4.480913|2.840942|0.081305|2.374874|2.367734|2.866545|5.210029|3.758217|2.051372|3.266438|2.008491|1.820026|1.735428|1.800213|1.975613|2.104847|13.221355|2.767662|2.816544|2.589347|2.373200|2.350200|2.513146|2.126490|1.897757|1.936671|2.286443|0.300011|0.299969|0.500000| |1.785219|2.073060|3.066647|3.640485|2.737855|15.847728|4.435634|4.239560|0.111106|4.919031|3.816229|3.110619|4.662526|6.201135|7.132236|12.626716|8.954012|17.743767|8.932814|5.670114|4.958306|5.674921|31.548722|4.500647|4.135493|3.806131|3.743613|4.027851|4.439317|3.133303|3.266653|2.902216|2.565476|0.047840|0.047098|0.048224|0.500000| |1.624725|1.849150|2.776079|3.195963|2.292820|13.513918|3.486178|3.192604|0.090513|3.306481|2.695355|2.375216|3.677638|4.405408|4.097373|6.918085|5.618671|8.894933|17.739161|8.921378|5.641846|4.958396|53.721141|3.428855|3.592338|3.496931|3.257347|3.142434|3.217868|2.919656|3.315108|2.605629|2.467310|0.043316|0.042870|0.044789|0.214226|0.500000| |1.990279|2.303176|3.583389|4.184209|2.862701|16.303795|4.207584|3.846542|0.128413|3.673937|2.954552|2.737416|4.207943|4.644791|4.057377|6.131520|5.618467|4.957775|5.638967|8.930695|17.739745|8.880395|53.705609|3.551982|3.820941|3.239692|2.727863|2.631717|2.919788|2.344735|2.432597|2.043486|2.165274|0.051069|0.053163|0.055472|0.107649|0.124224|0.500000| |2.316967|2.796939|4.305663|5.402041|3.933040|21.055611|6.344310|6.350427|0.227987|6.459878|4.677221|4.101372|5.922070|6.908876|6.899987|9.093733|8.927908|5.663646|4.957829|5.678564|8.946398|17.729827|31.583354|4.828718|4.537734|3.507423|3.013399|3.106594|3.761904|2.464062|2.425395|2.186972|2.242271|0.059162|0.062097|0.062644|0.124609|0.107636|0.215048|0.500000| |2.936643|3.683759|6.343571|8.462852|5.074317|25.058992|7.054703|6.976441|0.227870|4.751366|3.710140|3.852586|5.698345|5.364878|4.291042|6.050882|4.923819|4.336391|4.098820|4.300361|4.833595|5.260834|27.704101|8.935735|17.729396|8.954935|5.622105|4.984510|5.686861|4.081095|3.785498|3.210273|3.794283|0.075557|0.073385|0.081749|0.105694|0.098239|0.123562|0.140969|0.500000| |2.483953|2.905115|4.685434|5.363580|3.450152|19.512431|4.702921|4.091760|0.115076|3.299339|2.778237|2.842331|4.436525|4.253219|3.176262|4.858701|3.553333|3.598160|3.594747|3.534495|3.474497|3.491874|25.101002|5.650569|9.004881|17.713207|8.880371|5.673795|4.987346|6.968493|6.521840|4.501934|6.531753|0.066621|0.061631|0.070293|0.094045|0.094205|0.089249|0.089765|0.218847|0.500000| |2.258306|2.631388|3.790488|4.369866|3.353616|20.268376|5.069695|4.090991|0.096749|3.796401|3.479666|3.431977|5.410279|5.497515|3.573483|5.859998|3.350308|3.409162|2.972454|2.633116|2.592716|2.878660|17.914505|5.654952|4.986947|5.672022|8.873438|17.751564|9.017843|6.797723|4.889746|7.584731|4.880759|0.063501|0.057092|0.060112|0.102307|0.079586|0.064591|0.075426|0.108118|0.123974|0.500000| |2.567110|3.146446|4.497205|5.595093|4.736158|26.464594|8.421331|6.953014|0.140657|6.776832|6.203351|5.851551|8.306387|8.887432|5.503304|8.486900|4.458776|4.054519|3.264702|2.926887|3.049960|3.678236|18.894029|8.932386|5.684592|4.987837|5.625458|8.953616|17.721865|4.050139|3.380873|3.919517|3.368368|0.070627|0.065695|0.066492|0.119069|0.082599|0.074951|0.099429|0.124601|0.108118|0.219511|0.500000| |1.799408|2.026554|3.027376|3.380859|2.396474|14.501618|3.469058|2.960819|0.078459|2.760769|2.402385|2.304375|3.664833|3.876348|2.883513|4.774234|3.142789|3.608116|3.615151|3.139326|2.808873|2.816327|22.863112|3.790885|4.254997|5.643412|6.899694|5.351218|4.130043|8.750482|17.552560|6.927387|5.492406|0.049523|0.045995|0.049843|0.105290|0.105963|0.069914|0.070047|0.101842|0.153938|0.140699|0.098205|0.500000| |1.753494|1.934340|2.875335|3.107460|2.174180|13.528904|3.043794|2.495304|0.067004|2.291784|2.050623|2.023654|3.287538|3.334458|2.327467|3.869198|2.494721|2.744560|2.789507|2.554066|2.342416|2.322997|19.456072|3.100217|3.524325|4.671346|5.489211|4.213246|3.315522|8.755228|17.515701|7.062824|6.914163|0.048673|0.044619|0.049093|0.078257|0.080903|0.060140|0.059294|0.087425|0.138557|0.114090|0.080397|0.300753|0.500000| |1.933089|2.171715|3.318782|3.658634|2.495555|14.999845|3.493317|2.963307|0.081222|2.637968|2.286006|2.256217|3.599295|3.641441|2.683217|4.330704|2.990690|3.291863|3.423262|3.183168|2.899018|2.828142|23.980833|3.791672|4.699020|6.796808|6.850439|4.708287|3.815752|8.701986|17.574956|5.517532|6.871251|0.052827|0.048961|0.054440|0.090499|0.097421|0.073931|0.071152|0.116938|0.227572|0.116117|0.088722|0.302188|0.301715|0.500000| |2.084471|2.325139|3.327038|3.605917|2.656202|16.995801|3.736906|2.889394|0.072816|2.646848|2.484800|2.531914|4.177627|4.038488|2.529774|4.222173|2.479566|2.563348|2.385077|2.176280|2.115897|2.244611|15.641000|3.688394|3.707922|4.583838|6.729527|6.689025|4.584394|8.716483|5.514145|17.556168|6.947441|0.059669|0.052397|0.056573|0.075063|0.065742|0.054165|0.059282|0.086351|0.113649|0.230904|0.114775|0.140773|0.142876|0.122394|0.500000| |1.818240|1.996809|2.885069|3.094184|2.233819|14.297481|3.130644|2.468719|0.064048|2.291865|2.123863|2.125298|3.508191|3.487973|2.262818|3.814030|2.292296|2.441890|2.352073|2.142689|2.032728|2.096270|15.841652|3.066596|3.228646|4.071279|5.460253|4.792581|3.553691|8.819850|7.055564|17.536616|7.059810|0.051563|0.046112|0.050090|0.071397|0.066571|0.052230|0.054686|0.077827|0.108738|0.147955|0.089032|0.171828|0.215667|0.143274|0.301990|0.500000| |1.859610|2.085659|3.014580|3.334042|2.459498|15.385403|3.575154|2.890840|0.073087|2.743031|2.512572|2.447387|3.966453|4.114590|2.745202|4.651970|2.739079|2.963833|2.758269|2.428082|2.291112|2.413265|17.343585|3.688293|3.705734|4.581735|6.725914|6.690354|4.588802|8.716156|6.949877|17.557831|5.514395|0.052349|0.047401|0.050585|0.089508|0.077838|0.057657|0.062198|0.086235|0.113584|0.231486|0.115155|0.206865|0.174189|0.140734|0.301091|0.302012|0.500000| |2.352055|2.617366|4.021702|4.243399|2.817573|17.345524|3.720092|2.959316|0.080632|2.513039|2.254314|2.354022|3.834305|3.562674|2.398955|3.836598|2.538396|2.591508|2.575322|2.500211|2.443223|2.464740|18.683822|3.789174|4.701692|6.799834|6.850242|4.704535|3.809556|8.701612|6.871135|5.517689|17.575062|0.065282|0.057906|0.067100|0.070740|0.070153|0.064268|0.065078|0.117281|0.228124|0.115954|0.088419|0.140203|0.170106|0.204321|0.140709|0.143322|0.122395|0.500000| |2.042245|2.223587|3.288866|3.436229|2.373639|15.143722|3.187851|2.492997|0.066677|2.209722|2.028039|2.092188|3.460710|3.274643|2.137326|3.509732|2.217442|2.303464|2.276789|2.163719|2.085098|2.111655|16.331042|3.098936|3.525515|4.672467|5.489351|4.210728|3.311594|8.755576|6.914645|7.063519|17.515620|0.057698|0.050947|0.057597|0.064579|0.063367|0.054661|0.055693|0.087568|0.138684|0.113942|0.080176|0.140945|0.207629|0.170116|0.174087|0.215837|0.142916|0.301724|0.500000| 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