Version2.4 2021-05-29T14:27:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C2C(=NC(=NC2=O)SCC(=O)Nc3ccc(cc3)S(=O)(=O)NC(C)(C)C)S[C@H]1C(=O)[O-] C39926972 RHF 6-31G(d) (6D,7F) CC1=C2C(=NC(=NC2=O)SCC(=O)Nc3ccc(cc3)S(=O)(=O)NC(C)(C)C)S[C@H]1C(=O)[O-] C01[X(C20H21N4O6S3)] 156 C1 549 O=C(Nc1ccc(cc1)S(=O)(=O)NC(C)(C)C)CSC1=NC(=O)C2=C([C@@H](SC2=N1)C(=O)[O-])C O=C(Nc1ccc(cc1)S(=O)(=O)NC(C)(C)C)CSC1=NC(=O)C2=C([C@@H](SC2=N1)C(=O)[O-])C CC1=C2C(=O)N=C(SCC(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)(C)C)N=C2S[C@H]1C([O-])=O InChIKey=PDTXPUPGKBBHCS-OAHLLOKOSA-M InChI=1S/C20H22N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,15,24H,9H2,1-4H3,(H,21,25)(H,27,28)/p-1/t15-/m1/s1 InChI=1/C20H22N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,15,24H,9H2,1-4H3,(H,21,25)(H,27,28)/p-1/t15-/m1/s1/fC20H21N4O6S3/h21H/q-1 CC1=C2C(=NC(=NC2=O)SCC(=O)Nc3ccc(cc3)S(=O)(=O)NC(C)(C)C)S[C@H]1C(=O)[O-] C01[X(C20H21N4O6S3)] 156 C01 549 O=C(Nc1ccc(cc1)S(=O)(=O)NC(C)(C)C)CSC1=NC(=O)C2=C([C@@H](SC2=N1)C(=O)[O-])C O=C(N[C]1[CH][CH][C]([CH][CH]1)[S@]([O])(=O)NC(C)(C)C)CS[C]1[N]C(=O)C2=C([C@@H](S[C]2[N]1)[C]([O])=O)C CC1=C2[C]([N][C]([N]C2=O)SCC(=O)N[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)NC(C)(C)C)S[C@H]1C([O])=O InChIKey=BKBRHDFQSSZXFP-OAHLLOKOSA-N InChI=1S/C20H21N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,15H,9H2,1-4H3,(H,21,25)(H,24,29,30)/t15-/m1/s1 InChI=1/C20H21N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,15H,9H2,1-4H3,(H,21,25)(H,24,29,30)/t15-/m1/s1/f/h21,24H 3617.3237487401 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2.3851 0.9938 6.6441 1.9957 1.4366 1.0930 1.1168 3.7098 1.7463 2.0623 3.4909 1.9903 1.8925 3.2644 2.5358 1.1276 1.3006 2.3619 2.8582 2.7919 3.2161 3.5034 6.7864 9.9506 1.7573 10.6031 3.5041 3.2463 1.8823 1.8108 1.8470 3.5026 1.8630 1.6571 1.7787 1.9216 8.7640 1.6314 1.8067 1.6516 1.6617 1.7124 1.7758 1.7382 3.5607 3.9365 10.3121 21.2216 7.1429 8.4857 28.5613 28.4429 21.6819 6.2747 6.2998 6.3658 6.4587 6.6330 6.8781 6.6452 6.9088 7.0015 7.0410 7.0168 7.1258 7.1328 7.1465 7.2540 7.3577 7.4623 7.5076 7.7653 9.1506 9.4866 1.2915 0.2646 3.2697 1.2035 2.9806 0.6224 0.6027 0.8323 1.5869 3.9312 3.2706 9.0031 2.8549 6.3012 0.0497 3.3349 2.2844 0.4407 5.0311 3.4486 3.7161 2.5335 2.4119 6.8900 0.3949 9.0087 6.0090 0.3399 0.2209 2.3991 3.1949 5.1472 8.0505 2.6124 5.0026 2.7602 14.5976 8.5953 4.4302 0.5940 0.4302 0.5658 30.6887 20.5169 5.4281 53.2950 2.3279 2.6533 49.7872 55.5061 4.3261 2.9039 69.9359 11.7502 115.2492 8.6202 9.8129 18.2496 185.7672 1.2197 9.0026 14.1384 12.4305 9.3275 248.8920 5.4302 27.3941 13.5971 29.0351 230.1729 178.0724 105.5517 31.0462 38.6073 0.0603 13.0213 19.0206 91.8925 1.4799 0.5298 0.6854 211.0609 40.2969 0.7219 16.8729 63.6353 13.2207 0.5658 9.6281 92.4915 73.1424 36.7495 405.6970 853.7429 6.3494 95.4738 69.0287 0.3647 5.9263 107.1000 37.1939 397.7454 20.1849 288.5801 97.9444 206.4491 52.4450 608.5352 397.9644 17.7319 15.5952 7.2260 9.3066 125.8348 41.0105 73.5824 14.1626 39.1344 1136.1256 0.2424 90.5455 0.0997 2.1142 4.0214 14.0164 7.7574 24.2985 863.8027 238.0596 1119.6376 200.4431 52.7312 249.9943 776.4516 192.4560 14.5508 58.6004 11.6351 5.9198 23.4514 10.9539 18.5919 64.9625 12.7848 72.6775 22.7703 0.8442 10.6358 15.4901 16.2879 3.1194 3.4051 0.1631 4.5918 47.4975 35.9749 0.8744 1.3342 0.6876 0.1648 2.0189 2.0161 1.4710 1.7511 0.6645 1.5171 1.3592 0.2926 0.5953 0.4009 2.6493 2.3341 0.1906 0.1612 0.4860 0.1700 0.2054 0.3899 3.0353 0.8445 0.2495 3.2036 6.4733 0.2702 1.1936 0.8621 0.4738 1.5754 0.9815 1.9562 0.2762 1.4707 3.5720 0.9551 0.9128 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0.8559 0.8139 0.5430 0.8570 0.3360 0.4879 0.3484 0.3859 0.2983 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 6 6 6 6 7 6 7 6 8 16 6 6 8 7 6 6 6 6 6 6 16 8 8 7 6 6 6 6 16 6 1 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 15.99491 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 1.00783 12.00000 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 4392.4396 75189.6322 76254.3725 0.99998 -0.00184 -0.00610 0.00166 0.99956 -0.02947 0.00615 0.02945 0.99955 1 0.01972 0.00115 0.00114 0.41087 0.02400 0.02367 9.95 13.36 32.89 34.87 42.85 51.16 65.13 73.97 80.02 91.03 98.92 112.50 132.42 138.58 176.29 198.87 237.59 247.17 260.32 289.19 304.84 325.21 344.11 361.96 365.46 393.61 406.40 432.94 457.18 457.67 463.98 487.00 496.43 504.96 543.12 579.62 585.48 596.77 610.76 656.07 670.65 677.83 694.73 702.72 724.64 765.42 786.79 800.94 826.70 849.30 890.25 916.24 923.94 935.59 958.03 984.38 993.27 1034.94 1052.43 1115.80 1145.61 1152.74 1164.72 1185.55 1213.61 1254.11 1305.00 1319.30 1329.47 1337.43 1352.92 1358.96 1376.72 1402.57 1447.84 1459.23 1465.94 1505.37 1519.76 1524.36 1555.23 1564.14 1595.47 1622.51 1625.19 1636.82 1651.15 1666.49 1672.75 1723.08 1757.17 1780.05 1803.63 1818.08 1827.93 1864.48 1867.55 1880.46 1896.56 1948.67 1979.92 1980.61 1990.15 2015.26 2042.10 2077.21 2092.74 2102.84 2134.61 2140.82 2234.50 2239.98 2241.24 2243.10 2278.98 2294.37 2298.88 2307.64 2331.48 2337.81 2344.42 2351.74 2357.17 2376.64 2388.45 2402.94 2413.97 2458.29 2495.15 2524.77 2572.98 2595.01 2807.13 2833.72 2865.94 4603.41 4613.12 4637.97 4646.53 4660.36 4683.09 4692.33 4699.69 4723.25 4735.81 4743.34 4759.67 4767.61 4780.20 4833.28 4842.21 4894.12 4914.21 4994.46 5466.21 5559.84 0.432344 0.463376 0.464320 0.363089 -2628.683224 -2628.652193 -2628.651249 -2628.752479 3.395271D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE CC1=C2C(=NC(=NC2=O)SCC(=O)Nc3ccc(cc3)S(=O)(=O)NC(C)(C)C)S[C@H]1C(=O)[O-] C39926972 RHF 6-31G(d) (6D,10F) C1 509.062325 |X|Y|Z| 40.717191 33.202856 197.711759 64.416222 19 6 7 16 14 3 2 |36.858105| |12.758363|36.858105| |7.487865|14.042530|36.858105| |5.036113|8.137226|13.211420|36.858105| |3.860104|5.345723|7.874695|14.733135|53.358707| |3.713170|4.764046|7.175190|8.570726|19.068896|36.858105| |4.190116|5.109322|7.870155|6.999663|10.808123|14.857280|53.358707| |5.985066|7.430052|12.894550|7.655253|9.094982|8.257898|18.657861|36.858105| |6.255550|6.320677|8.041909|5.272106|6.401074|5.606167|11.505423|15.869565|73.516695| |2.762365|3.308604|4.307985|5.033024|10.043817|10.760713|9.810043|4.825609|6.917632|388.023441| |2.609518|2.953014|3.729917|3.854189|6.531091|6.997523|9.393641|4.621839|7.215767|74.932012|36.858105| |2.161639|2.396005|2.885615|3.009341|4.940945|4.627115|6.066934|3.381421|5.501019|49.222648|12.574762|36.858105| |1.992892|2.223914|2.641879|2.836946|4.700243|4.148049|5.153103|2.967071|4.783166|46.111681|7.934076|15.962296|73.516695| |2.030639|2.190596|2.580175|2.599357|4.079420|3.725888|5.218046|3.059681|5.201606|33.885866|7.957601|13.852730|14.936932|53.358707| |1.771588|1.888166|2.170322|2.189488|3.370918|2.939813|4.074874|2.503289|4.315969|25.807447|5.066899|7.613541|11.594573|18.579751|36.858105| |1.620947|1.737254|1.979435|2.034465|3.144068|2.661981|3.573678|2.221388|3.786547|23.815599|4.216192|6.263460|11.722935|10.542625|13.694360|36.858105| |1.457532|1.546127|1.734191|1.772622|2.692193|2.231338|3.014271|1.923725|3.316218|19.160861|3.238015|4.308513|8.000790|6.998932|7.941054|13.747085|36.858105| |1.414491|1.482193|1.649554|1.661279|2.486098|2.060471|2.839426|1.839940|3.222157|17.082958|2.917127|3.670961|6.436093|6.215326|6.856345|7.916171|13.781841|36.858105| |1.510587|1.571855|1.754259|1.741548|2.592204|2.179985|3.069925|1.989579|3.527817|17.760869|3.155811|3.888606|6.407495|7.097206|7.899479|6.841441|7.938583|13.706246|36.858105| |1.693751|1.772558|2.007599|1.985831|2.984476|2.572904|3.663572|2.322500|4.108313|21.244216|4.033734|5.139581|7.891501|10.890933|13.605141|7.907784|6.903313|7.972558|13.869060|36.858105| |1.253143|1.304005|1.431434|1.440409|2.129367|1.731224|2.380836|1.574103|2.770010|14.023183|2.297730|2.748150|4.895115|4.369939|4.195534|4.726040|6.963503|10.809767|6.975339|4.751094|388.023441| |1.221734|1.262978|1.379519|1.378397|2.021991|1.641401|2.275860|1.518444|2.692786|13.080328|2.143321|2.500986|4.381125|3.981362|3.683335|3.896734|5.111187|7.309052|6.153192|4.322456|94.405238|73.516695| |1.197999|1.253660|1.373933|1.396709|2.071744|1.666522|2.260284|1.494073|2.606601|13.618958|2.172049|2.604055|4.793329|3.972216|3.696261|4.453258|6.582214|7.379453|4.933363|3.832800|94.465980|13.638112|73.516695| |1.224798|1.266634|1.383072|1.383567|2.030335|1.646154|2.278776|1.520268|2.692576|13.125248|2.141433|2.500139|4.398999|3.952801|3.642610|3.871649|5.058992|7.039798|5.882568|4.223683|82.327537|13.967340|13.311372|53.358707| |1.185018|1.227772|1.336717|1.343651|1.970773|1.585052|2.178720|1.457696|2.570974|12.632239|2.021326|2.342122|4.182058|3.595970|3.205855|3.467337|4.339225|5.189507|4.409221|3.513160|48.482685|8.887262|10.963797|17.491316|36.858105| 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