Version2.4 2021-05-26T03:59:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](Cn1c(=O)c2ccc(cc2nc1SCC(=O)N[C@@H](c3cccs3)C(C)C)C(=O)[O-])O C13052591 RHF 6-31G(d) (6D,7F) C[C@H](Cn1c(=O)c2ccc(cc2nc1SCC(=O)N[C@@H](c3cccs3)C(C)C)C(=O)[O-])O C01[X(C22H24N3O5S2)] 162 C1 536 C[C@H](Cn1c(SCC(=O)N[C@@H](c2cccs2)C(C)C)nc2c(c1=O)ccc(c2)C(=O)[O-])O C[C@H](Cn1c(SCC(=O)N[C@@H](c2cccs2)C(C)C)nc2c(c1=O)ccc(c2)C(=O)[O-])O C[C@@H](O)CN1C(=O)c2ccc(cc2N=C1SCC(=O)N[C@H](C(C)C)c3sccc3)C([O-])=O InChIKey=ZAMGJMVBGOKFDB-BFUOFWGJSA-M InChI=1S/C22H25N3O5S2/c1-12(2)19(17-5-4-8-31-17)24-18(27)11-32-22-23-16-9-14(21(29)30)6-7-15(16)20(28)25(22)10-13(3)26/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,24,27)(H,29,30)/p-1/t13-,19-/m1/s1 InChI=1/C22H25N3O5S2/c1-12(2)19(17-5-4-8-31-17)24-18(27)11-32-22-23-16-9-14(21(29)30)6-7-15(16)20(28)25(22)10-13(3)26/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,24,27)(H,29,30)/p-1/t13-,19-/m1/s1/fC22H24N3O5S2/h24H/q-1 C[C@H](Cn1c(=O)c2ccc(cc2nc1SCC(=O)N[C@@H](c3cccs3)C(C)C)C(=O)[O-])O C01[X(C22H24N3O5S2)] 162 C01 536 C[C@H](Cn1c(SCC(=O)N[C@@H](c2cccs2)C(C)C)nc2c(c1=O)ccc(c2)C(=O)[O-])O C[C@H](CN1C(=N[C]2[C]([C]1=O)[CH][CH][C]([CH]2)[C](=O)=O)SCC(=O)N[C@@H](C1=[CH][CH]=CS1)C(C)C)O C[C@@H](O)CN1C(=O)[C]2[CH][CH][C]([CH][C]2N=C1SCC(=O)N[C@H](C(C)C)c3sccc3)[C](=O)=O InChIKey=XZXKJZRGFTUJSC-BFUOFWGJSA-N InChI=1S/C22H24N3O5S2/c1-12(2)19(17-5-4-8-31-17)24-18(27)11-32-22-23-16-9-14(21(29)30)6-7-15(16)20(28)25(22)10-13(3)26/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,24,27)/t13-,19-/m1/s1 InChI=1/C22H24N3O5S2/c1-12(2)19(17-5-4-8-31-17)24-18(27)11-32-22-23-16-9-14(21(29)30)6-7-15(16)20(28)25(22)10-13(3)26/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,24,27)/t13-,19-/m1/s1/f/h24H 3423.6543037930 -2179.8446308 1-A 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1.3139 1.7710 2.3737 1.6711 2.2545 3.2431 1.2076 1.7781 2.0871 2.2854 2.5404 2.6794 2.1278 1.1299 3.1527 1.9053 1.9085 2.7680 1.6463 2.0927 2.4704 1.5433 1.5115 1.9454 1.2397 1.5200 1.8663 1.3810 1.7339 11.1517 1.3017 1.6845 1.3125 1.3065 1.3395 5.4589 1.2579 1.0924 1.4500 1.0481 1.2083 2.1613 1.3811 1.0882 2.5243 1.1032 1.0493 1.0558 1.8521 8.6881 5.3739 6.3613 10.5265 11.3026 12.5607 9.3200 1.0851 1.0364 1.0376 1.0388 1.0858 1.1018 1.1017 1.1032 1.1001 1.0761 1.0719 1.0987 1.1022 1.0654 1.1062 1.1067 1.0913 1.0905 1.0951 1.0938 1.0920 1.0996 1.0795 1.0670 0.0002 0.0008 0.0025 0.0034 0.0047 0.0046 0.0086 0.0125 0.0117 0.0145 0.0112 0.0234 0.0356 0.0252 0.0486 0.0359 0.1025 0.0975 0.1498 0.1641 0.2281 0.0431 0.0922 0.0961 0.1491 0.0596 0.0811 0.1712 0.4253 0.4163 0.4340 0.2883 0.2876 0.4659 0.3893 0.3200 0.7227 0.1569 0.5075 0.4808 0.5037 0.4802 0.6963 0.6941 0.2731 0.7348 0.8746 1.0624 1.5014 0.7240 0.8354 2.4764 2.1268 1.6713 1.2577 3.0300 2.1281 2.1093 2.1883 0.4545 1.9635 1.5742 5.0455 1.3986 2.8172 2.7408 1.2680 1.7047 1.9217 0.7712 0.9375 1.4420 0.7565 1.2183 2.1790 1.2630 0.9419 0.9157 0.9642 1.4979 2.8312 4.2427 0.9815 1.3289 1.9246 1.3675 1.8800 2.7110 1.0515 1.5526 1.8531 2.0633 2.3985 2.6335 2.1115 1.1293 3.1921 1.9610 2.0076 2.9922 1.8151 2.3289 2.8395 1.8902 1.8734 2.4149 1.5818 1.9811 2.4830 1.8538 2.3315 15.1139 1.7821 2.3379 1.8316 1.8752 1.9249 7.9466 1.8420 1.6390 2.2051 1.6521 1.9074 3.4214 2.1944 1.7317 4.0322 1.7722 1.6894 1.7105 3.1663 15.6726 9.8657 12.0833 20.4051 23.6957 27.6672 20.7755 6.4754 6.2489 6.2770 6.3082 6.6690 6.8870 6.9132 6.9397 6.9310 6.8046 6.7804 6.9855 7.0082 6.7954 7.2156 7.2716 7.3779 7.3815 7.4747 7.5448 7.5579 7.6807 9.5464 10.1333 1.0082 0.3903 4.6715 0.9369 0.5596 3.3595 0.5369 3.5721 1.0148 3.5322 4.3984 8.2404 6.1479 1.1965 5.3835 2.5730 1.0020 1.4906 7.0382 1.5006 3.5675 0.1507 6.8364 6.4803 11.1254 0.8979 2.8739 2.6235 1.5051 4.3795 0.2360 2.1598 1.1279 10.6008 7.9448 3.6237 9.5694 89.7555 7.9740 1.2717 3.4577 5.2855 14.1304 3.7344 74.7304 18.2388 6.7119 20.9557 15.1813 1.9709 1.5248 7.1870 6.9518 25.0689 19.6728 1.0424 12.6249 8.9154 8.5931 73.3911 5.5517 94.7015 130.9007 12.1413 4.5150 8.8725 11.3613 13.9502 7.4410 8.7945 2.6142 11.5548 0.8732 7.9686 13.2271 3.5764 1.1489 0.4791 13.9475 2.7542 4.0663 4.2517 0.0831 2.3674 105.7795 12.5072 30.5474 38.0429 1.9579 6.7568 20.6771 4.1823 51.3689 85.2301 14.5492 1.4635 34.2328 244.3466 53.2620 93.3566 28.0313 10.7413 0.6160 123.2922 41.5983 170.4774 4.3333 20.6454 28.8551 222.3274 6.2992 602.1792 9.4940 13.7935 15.6319 27.0563 6.2077 59.0632 10.9017 17.8955 82.9455 1.7644 18.2462 28.0805 6.6330 8.2863 14.9815 29.4122 3.4706 7.0842 650.7172 127.4146 1.2908 64.1009 487.7589 736.3424 512.7952 214.4388 49.9070 36.0569 26.3603 24.2107 4.6102 32.4194 15.2260 50.4009 73.8955 17.3696 12.9743 38.1869 50.9623 24.1265 0.1574 18.7891 9.7046 6.9077 10.6142 5.4512 1.2431 3.5338 37.5622 312.4738 1.0559 3.7091 0.3184 0.9458 4.4752 0.4963 1.7637 0.7280 0.2744 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47.7767 93.3061 77.3371 8.2785 100.3678 39.3371 88.4800 21.2398 35.1303 69.3304 57.5206 136.2825 129.5558 57.6941 159.8235 22.8204 74.2005 0.7494 0.7487 0.7010 0.7456 0.7499 0.7486 0.7488 0.7498 0.5752 0.7500 0.6661 0.7489 0.7281 0.3791 0.7491 0.6425 0.3284 0.2604 0.3034 0.4350 0.6105 0.6670 0.2761 0.5383 0.7498 0.5742 0.0953 0.6615 0.5774 0.5665 0.7263 0.3530 0.6522 0.1866 0.3637 0.2771 0.7489 0.5557 0.6554 0.6398 0.4371 0.4264 0.6907 0.6968 0.1726 0.4851 0.1361 0.1955 0.2770 0.1399 0.2477 0.6944 0.2179 0.2762 0.2657 0.6090 0.3032 0.5478 0.2012 0.7462 0.7152 0.7462 0.1803 0.4031 0.2108 0.2085 0.1849 0.1686 0.1320 0.4945 0.7479 0.6131 0.7026 0.7474 0.3749 0.6205 0.6822 0.7369 0.7487 0.3963 0.2988 0.7494 0.6727 0.7106 0.5045 0.6214 0.3395 0.7046 0.5681 0.3397 0.0273 0.3989 0.1584 0.2540 0.4761 0.7459 0.5470 0.7445 0.7483 0.5863 0.2963 0.2710 0.3373 0.2140 0.2456 0.2315 0.6701 0.4536 0.5682 0.4510 0.1438 0.1873 0.7130 0.7499 0.4706 0.6297 0.7344 0.7497 0.7489 0.4053 0.1815 0.7348 0.4975 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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 55 56 6 6 1 6 7 6 8 6 6 6 6 6 6 7 6 16 6 6 8 7 6 1 6 6 6 6 16 6 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12920.4390 31801.6795 41809.5016 0.99995 0.00833 0.00479 -0.00832 0.99997 -0.00019 -0.00479 0.00015 0.99999 1 0.00670 0.00272 0.00207 0.13968 0.05675 0.04317 9.57 22.39 33.73 47.42 51.83 57.58 66.35 75.47 83.87 102.23 106.85 129.44 142.35 158.64 168.86 176.72 219.75 242.01 271.81 316.00 354.87 360.61 368.95 378.00 381.72 391.84 399.30 423.35 451.53 474.75 478.48 488.48 511.25 553.96 591.15 624.56 630.04 654.43 706.87 713.06 715.48 768.18 777.26 824.31 833.81 858.21 874.05 886.91 922.02 937.87 949.36 966.80 1003.90 1016.93 1040.76 1057.33 1124.11 1129.35 1141.30 1162.58 1186.59 1240.83 1255.96 1265.59 1277.31 1287.05 1332.74 1340.31 1342.50 1398.12 1404.54 1446.22 1460.02 1470.16 1490.09 1493.83 1506.35 1509.12 1517.50 1529.87 1533.68 1616.27 1620.06 1623.69 1687.79 1695.63 1711.70 1713.78 1749.07 1751.53 1766.24 1781.02 1821.32 1858.29 1867.21 1873.98 1886.08 1901.67 1922.51 1948.87 1968.15 1977.36 2009.61 2074.42 2086.84 2088.38 2117.34 2139.90 2162.05 2171.74 2173.56 2182.15 2193.25 2208.20 2214.29 2245.65 2246.97 2261.56 2268.19 2295.98 2311.55 2353.30 2355.04 2358.37 2362.76 2364.60 2369.01 2375.68 2378.36 2385.82 2450.84 2517.55 2539.72 2583.38 2609.73 2714.03 2781.91 2798.57 4578.87 4602.62 4610.33 4619.18 4645.51 4686.27 4695.47 4701.25 4704.97 4713.53 4714.25 4726.35 4726.57 4733.88 4787.38 4804.75 4873.79 4876.75 4897.06 4922.84 4931.15 4953.96 5574.10 5776.53 0.471932 0.501671 0.502616 0.405090 -2179.372699 -2179.342959 -2179.342015 -2179.439541 3.271038D-04
MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE C[C@H](Cn1c(=O)c2ccc(cc2nc1SCC(=O)N[C@@H](c3cccs3)C(C)C)C(=O)[O-])O C13052591 RHF 6-31G(d) (6D,10F) C1 474.115740 |X|Y|Z| 79.546868 128.032980 31.583567
68.517583 20 6 7 16 15 3 2
|36.858105| |12.516957|36.858105| |8.908261|17.498387|0.500000| |7.570001|12.400623|0.247210|36.858105| |5.003757|7.525488|0.202868|12.951536|53.358707| |4.070480|5.862865|0.156451|7.801172|18.643842|36.858105| |4.167586|5.963541|0.147940|7.133559|11.529653|15.713153|73.516695| |3.163627|4.166581|0.117851|5.078496|10.771938|13.131377|14.331108|36.858105| |2.677321|3.380477|0.094430|3.870934|6.994500|7.666310|11.772131|13.591690|36.858105| |2.279439|2.771937|0.078611|3.108470|5.398163|5.103371|7.981650|7.945612|13.898792|36.858105| |2.193649|2.630742|0.075974|2.964868|5.200899|4.496687|6.718818|6.837870|7.890539|13.553180|36.858105| |2.434643|2.949753|0.086534|3.406504|6.286030|5.105987|7.103912|7.901222|6.845283|7.928268|13.817959|36.858105| |2.952930|3.741241|0.109867|4.535004|9.490082|7.774663|9.451249|13.680704|7.881079|6.869452|7.917402|13.673438|36.858105| 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|7.394230|8.814972|0.200059|17.667958|12.508961|5.794666|9.217543|4.293004|3.343398|2.794607|2.741662|3.188526|4.121843|6.767688|7.342747|54.861365|4.495338|3.758380|6.918756|4.076393|2.546587|0.072298|2.191437|2.017082|1.796557|1.771328|14.168667|2.412547|2.087108|2.272535|2.260445|3.655863|3.890470|10.225769|0.193443|0.145807|0.214092|0.304179|0.500000| |2.684462|3.377947|0.092137|3.778510|6.391286|7.091577|13.060465|8.914361|17.735784|8.909922|5.607621|4.939245|5.633265|5.694759|4.002055|20.785779|2.627159|2.177768|3.635154|2.718901|1.734576|0.047240|1.634385|1.531735|1.455450|1.486013|11.515858|1.627496|1.445210|1.631437|4.047655|7.043132|5.918312|6.465491|0.072677|0.069298|0.068983|0.109176|0.089304|0.500000| 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|3.020269|3.433003|0.108497|3.790202|6.195276|3.735601|5.439778|3.855792|3.081801|2.934415|3.338399|4.373701|4.949689|9.914328|6.647561|56.509447|17.623626|8.878912|10.959158|9.635150|4.687513|0.124137|4.051066|3.491664|3.020461|3.039142|25.896769|3.720050|2.941197|3.459583|2.873572|4.344660|5.406783|5.083862|0.075099|0.076098|0.091274|0.088717|0.110967|0.075134|0.070255|0.133229|0.500000| |2.871070|3.208013|0.095291|3.807897|6.188773|3.712576|5.390808|3.846882|3.074657|2.935739|3.353886|4.412969|4.972624|10.022262|6.675967|56.518983|17.633223|8.873338|10.892026|9.724945|4.661635|0.116863|3.813956|3.146802|2.735055|2.829124|25.359450|4.096759|3.097177|4.065599|2.891355|4.362153|5.459206|4.779913|0.073998|0.070807|0.086714|0.091911|0.116071|0.074842|0.070260|0.135480|0.304596|0.500000| |2.280947|2.434750|0.073296|2.651901|4.022021|2.577751|3.960974|2.683237|2.306120|2.284366|2.610114|3.186755|3.258585|5.511166|3.748486|31.811418|7.656802|9.403544|10.878514|26.059253|8.957992|0.184451|7.428302|5.180621|4.238062|4.486465|46.777961|6.080918|4.254335|5.754006|2.424544|3.727946|4.736295|3.748655|0.058694|0.058589|0.069194|0.065651|0.079128|0.057484|0.056709|0.101009|0.210777|0.210113|0.500000| |1.888649|1.904671|0.057345|1.925354|2.719351|1.791884|2.905440|1.797263|1.612952|1.587866|1.727420|1.955613|2.007182|3.128588|2.283396|19.200657|3.278847|4.133189|7.221328|6.745395|6.733348|0.217344|8.940535|17.734741|8.594105|5.738801|37.782406|4.870141|5.019048|3.789243|1.647367|2.654083|3.128088|3.007559|0.048544|0.050707|0.057558|0.048505|0.056772|0.041765|0.040758|0.058443|0.093214|0.082839|0.125354|0.500000| 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|2.210445|2.201099|0.063630|2.384395|3.314280|2.103556|3.367044|2.071412|1.813537|1.754425|1.902924|2.201116|2.328821|3.777600|2.843103|25.905710|4.469282|6.508027|12.349918|9.848866|9.097411|0.226395|5.505615|4.289883|3.345539|3.269766|29.924194|17.552718|8.948038|8.963181|1.769974|2.829400|3.332154|3.375963|0.058422|0.056631|0.069013|0.060445|0.074392|0.046799|0.044476|0.065349|0.106249|0.121036|0.153824|0.116735|0.080029|0.077863|0.500000| |1.889691|1.853007|0.053932|1.926357|2.645733|1.721750|2.811202|1.696645|1.518356|1.479185|1.590057|1.794313|1.870002|2.929126|2.194298|19.056410|3.111949|4.122343|7.962335|6.360413|6.946657|0.215390|5.697420|5.242762|3.938151|3.545922|28.749505|8.751616|17.534935|5.477901|1.505002|2.439490|2.829049|2.902770|0.049808|0.049817|0.058435|0.049250|0.058570|0.039615|0.038018|0.052958|0.080444|0.081924|0.109247|0.155162|0.096286|0.083204|0.213331|0.500000| |1.688731|1.687077|0.049072|1.769045|2.477428|1.637977|2.666556|1.644740|1.485947|1.468565|1.596288|1.794149|1.829790|2.828508|2.064097|17.247698|2.908805|3.676601|6.512472|6.130644|6.654042|0.167388|6.648268|5.740940|4.598712|4.385649|36.958129|8.744054|17.550873|6.801198|1.535237|2.483943|2.922605|2.675981|0.044698|0.044541|0.051345|0.045566|0.053083|0.038584|0.037880|0.053681|0.076646|0.079260|0.112614|0.147921|0.108116|0.101811|0.173657|0.301302|0.500000| |1.753882|1.728643|0.049611|1.830208|2.522409|1.655243|2.706265|1.641291|1.477956|1.447342|1.558132|1.749148|1.808018|2.803345|2.082556|17.659541|2.870052|3.626391|6.743506|5.599436|5.472814|0.144703|4.607915|3.989066|3.289302|3.187785|27.004208|8.808903|17.546119|6.912260|1.484624|2.410823|2.797490|2.729040|0.046908|0.045911|0.053682|0.047420|0.055694|0.038566|0.037313|0.051726|0.073115|0.078904|0.100251|0.108977|0.080606|0.077281|0.215429|0.301938|0.301623|0.500000| |1.962266|2.032016|0.058652|2.254189|3.287249|2.146083|3.386716|2.204587|1.948139|1.935251|2.163446|2.523776|2.559788|4.084443|2.877766|23.825824|4.475079|5.386404|8.169159|9.565812|6.788260|0.140657|5.392489|3.918569|3.357669|3.651743|38.323491|8.740458|5.476576|17.564437|2.054089|3.234312|3.975407|3.181090|0.052205|0.050223|0.059317|0.057914|0.068414|0.049458|0.048974|0.077720|0.109869|0.138684|0.191283|0.096974|0.078567|0.089056|0.210874|0.122348|0.139689|0.140443|0.500000| |1.802949|1.823895|0.052040|1.997363|2.826674|1.858692|2.993112|1.877443|1.682721|1.662711|1.819872|2.068163|2.112136|3.291170|2.384578|19.763567|3.370259|4.074757|6.908284|6.528369|5.422419|0.124384|4.460979|3.506255|3.026565|3.188769|30.254173|8.842468|6.832980|17.543096|1.737856|2.788408|3.314637|2.877884|0.048495|0.046456|0.054597|0.051984|0.060832|0.043384|0.042592|0.062163|0.083686|0.099534|0.123232|0.089771|0.072611|0.078860|0.219555|0.140403|0.166124|0.205276|0.302656|0.500000| 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