Version2.2 2021-02-28T00:18:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN1C(=O)[C@@H](N(C1=S)NC(=O)c2ccccc2)CC(=O)Nc3ccccc3Cl C58939635 RHF 6-31G(d) (6D,7F) CN1C(=O)[C@@H](N(C1=S)NC(=O)c2ccccc2)CC(=O)Nc3ccccc3Cl C01[X(C19H17Cl1N4O3S1)] 129 C1 462 O=C(Nc1ccccc1Cl)C[C@@H]1N(NC(=O)c2ccccc2)C(=S)N(C1=O)C O=C(Nc1ccccc1Cl)C[C@@H]1N(NC(=O)c2ccccc2)C(=S)N(C1=O)C CN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)N(NC(=O)c3ccccc3)C1=S InChIKey=MPFVGZRMOBKQSH-HNNXBMFYSA-N InChI=1S/C19H17ClN4O3S/c1-23-18(27)15(11-16(25)21-14-10-6-5-9-13(14)20)24(19(23)28)22-17(26)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,21,25)(H,22,26)/t15-/m0/s1 InChI=1/C19H17ClN4O3S/c1-23-18(27)15(11-16(25)21-14-10-6-5-9-13(14)20)24(19(23)28)22-17(26)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,21,25)(H,22,26)/t15-/m0/s1/f/h21-22H CN1C(=O)[C@@H](N(C1=S)NC(=O)c2ccccc2)CC(=O)Nc3ccccc3Cl C01[X(C19H17Cl1N4O3S1)] 129 C01 462 O=C(Nc1ccccc1Cl)C[C@@H]1N(NC(=O)c2ccccc2)C(=S)N(C1=O)C O=C(N[C]1[CH][CH][CH][CH][C]1Cl)C[C@@H]1N(NC(=O)[C]2[CH][CH][CH][CH][CH]2)C(=S)N(C1=O)C CN1C(=O)[C@H](CC(=O)N[C]2[CH][CH][CH][CH][C]2Cl)N(NC(=O)[C]3[CH][CH][CH][CH][CH]3)C1=S InChIKey=MPFVGZRMOBKQSH-HNNXBMFYSA-N InChI=1S/C19H17ClN4O3S/c1-23-18(27)15(11-16(25)21-14-10-6-5-9-13(14)20)24(19(23)28)22-17(26)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,21,25)(H,22,26)/t15-/m0/s1 InChI=1/C19H17ClN4O3S/c1-23-18(27)15(11-16(25)21-14-10-6-5-9-13(14)20)24(19(23)28)22-17(26)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,21,25)(H,22,26)/t15-/m0/s1/f/h21-22H 2868.7562396069 -2028.8227755 1-A 13664.3103 108 354 462 |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|A|A|A| -104.84826 -91.89217 -20.57281 -20.56342 -20.54576 -15.65661 -15.64117 -15.63273 -15.62975 -11.38948 -11.38942 -11.38827 -11.36728 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24.5905 24.7697 9.6229 5.7369 27.6443 17.0213 8.6385 9.6185 6.9996 2.4741 79.6968 13.4553 84.9194 17.2853 4.0986 10.4746 10.7057 2.4980 3.0864 14.9678 2.9090 1.8793 2.0459 5.0258 1.1525 0.1713 17.8020 13.3755 1.4979 1.4933 38.3085 12.2639 42.4313 6.1769 3.2414 68.6839 16.0493 6.7489 7.3540 160.9337 3.1041 14.4591 12.1830 4.4273 11.9893 23.0320 123.9675 129.9898 155.6797 91.8422 181.1805 21.0739 117.4025 524.6589 93.7900 395.3463 171.3663 99.2787 7.1584 166.6264 38.5291 10.2633 39.4824 95.9996 19.5327 154.0433 413.2942 6.9880 12.5918 246.9791 23.8455 89.5726 381.5277 470.7279 5.6273 21.6092 1.2177 9.5519 10.7576 0.3280 2.5078 3.5607 11.3648 29.3378 15.3597 12.0643 9.8933 4.7995 3.8341 95.2777 58.3349 2.3839 2.1437 1.6130 2.8655 6.7155 3.6902 3.2408 0.9810 1.6307 0.3126 0.9140 0.0630 4.6577 0.7541 1.8166 1.4729 1.4086 0.7004 2.3996 1.8691 0.6384 2.5049 1.8056 0.7972 3.7768 1.7761 4.3894 0.5950 0.1714 2.9818 3.1753 1.9120 7.3051 7.7488 0.6265 2.7699 2.7600 0.9951 4.0263 9.8440 6.4549 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10143.0205 16336.8220 23853.1153 0.99948 0.03192 0.00359 -0.03191 0.99949 -0.00168 -0.00364 0.00157 0.99999 1 0.00854 0.00530 0.00363 0.17793 0.11047 0.07566 5.23 13.26 29.57 45.18 52.11 74.69 91.61 97.22 122.30 155.83 180.03 193.59 213.27 222.81 272.57 276.83 302.98 325.74 388.10 409.41 428.97 459.91 487.55 512.71 535.86 588.84 611.68 649.51 655.84 683.82 712.74 716.20 746.81 778.82 795.25 847.21 873.28 902.10 934.26 968.88 974.50 1004.07 1032.74 1058.94 1097.67 1105.55 1107.89 1160.34 1161.44 1186.58 1236.69 1264.11 1290.16 1319.70 1384.65 1387.04 1431.98 1457.03 1495.26 1536.70 1550.30 1561.56 1570.23 1602.18 1610.92 1622.58 1623.87 1633.82 1638.33 1671.24 1677.64 1704.71 1718.47 1733.78 1744.68 1773.50 1800.49 1812.75 1822.57 1869.33 1874.35 1900.52 1935.65 1955.79 1977.13 2007.18 2009.32 2057.90 2073.07 2121.03 2131.03 2153.14 2203.29 2259.57 2303.18 2314.41 2320.96 2329.93 2347.07 2353.40 2362.32 2380.07 2397.98 2447.22 2490.94 2565.35 2584.35 2592.31 2604.26 2803.56 2817.90 2913.67 4673.60 4691.77 4709.03 4751.99 4805.54 4838.01 4845.68 4854.75 4856.78 4871.14 4878.47 4885.94 4900.44 4903.71 4997.88 5586.30 5600.27 0.368993 0.392898 0.393843 0.308376 -2028.453782 -2028.429877 -2028.428933 -2028.514399 2.866544D-04 MUNgauss RevisionA2.1 retrievium 28-Feb-2021 DUDE CN1C(=O)[C@@H](N(C1=S)NC(=O)c2ccccc2)CC(=O)Nc3ccccc3Cl C58939635 RHF 6-31G(d) (6D,10F) C1 416.070990 |X|Y|Z| 69.659440 89.257485 29.068040 56.538827 22 6 7 18 4 |36.858105| |13.094465|53.358707| |7.662555|18.911576|36.858105| |6.589835|11.325830|16.028530|73.516695| |5.107539|11.179716|12.566731|14.000526|36.858105| |4.394413|8.661269|8.949760|12.087195|17.587440|0.500000| |5.293437|11.820493|8.318336|9.815248|13.131817|0.253343|53.358707| |7.620090|18.914020|8.361520|9.897319|8.146350|0.176519|19.069799|36.858105| |6.042574|9.657094|4.933394|6.853163|4.837901|0.117396|9.607924|11.577416|388.023441| |3.962804|7.476984|5.312873|7.182775|7.742936|0.196895|19.052449|8.057640|43.867007|53.358707| |3.521869|6.260666|4.535093|6.448809|6.107936|0.185449|11.019187|6.046990|36.415362|18.910822|36.858105| |3.750861|6.620263|4.883471|7.013027|6.186142|0.208456|9.743482|5.907919|34.369584|11.557460|15.900027|73.516695| |2.791196|4.643383|3.362455|5.046240|4.250042|0.126588|7.038816|4.249821|28.631880|10.713595|12.758582|14.280618|36.858105| |2.444768|3.948246|2.927612|4.549322|3.578420|0.110934|5.421260|3.400392|22.849953|7.128151|7.716252|11.894787|13.701914|36.858105| |2.093378|3.289196|2.425948|3.847738|2.876113|0.086744|4.301034|2.782405|19.306187|5.413617|5.080790|8.032219|7.929516|13.781061|36.858105| |1.998819|3.114999|2.263091|3.584070|2.660508|0.077599|4.070156|2.664243|19.050885|5.151832|4.467472|6.775138|6.872537|7.945171|13.732873|36.858105| 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|2.700553|4.549838|4.092592|6.844615|5.537253|0.158058|5.997768|3.415017|19.353851|5.864009|3.908758|6.559234|3.452196|3.194919|2.760352|2.573210|2.695247|3.099795|7.873368|14.045780|14.937910|53.358707| |2.267423|3.695763|3.168342|5.357159|4.034279|0.117645|4.755198|2.813717|16.739222|4.916541|3.430669|5.715156|3.246381|3.122821|2.797257|2.617051|2.681319|2.968350|5.025266|7.640499|11.570632|18.436401|36.858105| |2.106877|3.405878|2.805469|4.652294|3.543346|0.101359|4.485357|2.671428|16.409427|4.882249|3.410653|5.474309|3.417296|3.278109|3.028553|2.909493|2.995946|3.242583|4.210574|6.291462|11.741925|10.520543|13.675656|36.858105| |1.831257|2.891294|2.341366|3.939518|2.836109|0.081669|3.652067|2.252965|14.219919|3.973747|2.859768|4.666421|2.962854|2.950686|2.848252|2.759325|2.761228|2.858510|3.232356|4.322438|8.024744|6.975100|7.910084|13.773025|36.858105| 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|2.104029|3.299670|2.895709|5.289012|3.327077|0.099758|3.753136|2.365827|14.122448|3.651301|2.636431|4.720194|2.437505|2.429834|2.195424|2.019255|2.020009|2.200131|3.900202|4.434428|6.487591|8.718179|6.956637|4.742959|4.237429|4.779496|7.081815|10.875152|448.794386| |17.641973|12.428537|5.964959|9.316654|4.422521|0.104371|6.513368|6.785031|43.687612|5.039096|3.216511|5.866216|2.622620|2.281989|1.983517|1.925053|2.115637|2.490624|3.713892|2.950043|5.053698|3.448092|2.148562|2.022042|1.764636|1.640450|1.703967|1.932445|15.792034|0.500000| |17.643272|12.428145|6.006426|9.372527|4.436443|0.112207|6.459673|6.760398|43.654876|5.127494|3.505755|6.807853|2.800815|2.477158|2.121369|2.016022|2.178875|2.570023|3.459991|2.814137|4.783581|3.362482|2.113444|1.980686|1.739496|1.628752|1.698300|1.920811|15.814858|0.300604|0.500000| |17.674088|12.641748|7.536269|13.818222|4.772977|0.116721|6.137279|5.701608|32.221612|4.702897|3.130320|5.991120|2.523086|2.257779|1.947469|1.849561|1.986084|2.319105|3.921956|3.019353|4.947253|3.639694|2.239779|2.051331|1.789659|1.689183|1.787635|2.048753|17.297690|0.298875|0.298904|0.500000| |3.465479|6.249156|4.555451|6.426781|6.489541|0.162017|13.015809|6.224457|36.770610|26.059010|9.204189|10.909882|7.274857|4.922008|3.933575|3.898346|4.783373|7.031481|5.774653|6.356480|14.774126|6.222747|3.895707|4.025435|3.213367|2.703551|2.661245|3.071872|21.828676|0.092642|0.090378|0.085547|0.500000| |2.493876|4.024842|3.043636|4.779194|3.692053|0.119528|5.339607|3.366451|21.974618|6.606314|7.228798|13.228661|8.944394|17.748307|8.898905|5.642651|4.952803|5.648722|3.156560|3.424952|6.293732|4.437112|3.161194|3.199395|2.881214|2.616241|2.594464|2.821213|20.605197|0.063657|0.070544|0.064658|0.122376|0.500000| 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