Version2.1 2021-01-10T13:56:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)c3c[nH]c4c3cccc4)C C60032036 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)c3c[nH]c4c3cccc4)C C01[X(C23H24N4O4S1)] 162 C1 532 O=C(COc1cc(C)ccc1C)NNC(=O)[C@H]1CSCN1C(=O)c1c[nH]c2c1cccc2 O=C(COc1cc(C)ccc1C)NNC(=O)[C@H]1CSCN1C(=O)c1c[nH]c2c1cccc2 Cc1ccc(C)c(OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)c3c[nH]c4ccccc34)c1 InChIKey=BVOGGYLHRUJJPZ-LJQANCHMSA-N InChI=1S/C23H24N4O4S/c1-14-7-8-15(2)20(9-14)31-11-21(28)25-26-22(29)19-12-32-13-27(19)23(30)17-10-24-18-6-4-3-5-16(17)18/h3-10,19,24H,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1 InChI=1/C23H24N4O4S/c1-14-7-8-15(2)20(9-14)31-11-21(28)25-26-22(29)19-12-32-13-27(19)23(30)17-10-24-18-6-4-3-5-16(17)18/h3-10,19,24H,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1/f/h25-26H Cc1ccc(c(c1)OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)c3c[nH]c4c3cccc4)C C01[X(C23H24N4O4S1)] 162 C01 532 O=C(COc1cc(C)ccc1C)NNC(=O)[C@H]1CSCN1C(=O)c1c[nH]c2c1cccc2 O=C(CO[C]1[CH][C]([CH][CH][C]1C)C)NNC(=O)[C@H]1CSCN1C(=O)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 C[C]1[CH][CH][C](C)[C]([CH]1)OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)C3=CN[C]4[CH][CH][CH][CH][C]34 InChIKey=BVOGGYLHRUJJPZ-LJQANCHMSA-N InChI=1S/C23H24N4O4S/c1-14-7-8-15(2)20(9-14)31-11-21(28)25-26-22(29)19-12-32-13-27(19)23(30)17-10-24-18-6-4-3-5-16(17)18/h3-10,19,24H,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1 InChI=1/C23H24N4O4S/c1-14-7-8-15(2)20(9-14)31-11-21(28)25-26-22(29)19-12-32-13-27(19)23(30)17-10-24-18-6-4-3-5-16(17)18/h3-10,19,24H,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1/f/h25-26H 3141.5299951190 -1799.7125825 1-A 26541.1181 119 413 532 |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|A|A|A|A|A|A|A|A|A|A|A| -91.94750 -20.59109 -20.54279 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1.5059 1.4972 3.0771 3.8160 1.5526 2.5088 1.6542 1.5917 2.6944 1.8757 3.4952 2.3421 1.6243 2.5316 2.0690 1.8419 2.3275 1.9068 2.3496 1.3653 1.1058 2.2027 3.0089 1.5622 2.2416 1.5207 1.6876 1.4632 4.2364 1.5646 1.4041 1.3078 2.1071 2.3675 1.5202 2.3226 1.0444 1.0451 1.0887 1.0998 1.1126 1.1333 1.1127 2.7494 2.7237 1.4932 4.4261 1.8234 5.5810 5.5647 6.0588 5.7008 12.0919 10.1660 10.8866 1.0566 1.0383 1.0360 1.1065 1.1024 1.0688 1.1021 1.1014 1.1043 1.0608 1.0868 1.1086 1.0890 1.0876 1.0993 1.0925 1.0953 1.0908 1.0967 1.0949 1.0986 1.0779 1.0816 1.0816 0.0002 0.0004 0.0009 0.0025 0.0022 0.0076 0.0071 0.0025 0.0134 0.0252 0.0288 0.0244 0.0493 0.0251 0.0665 0.0227 0.0196 0.1041 0.1332 0.1567 0.1582 0.1577 0.1428 0.1231 0.2151 0.2627 0.2863 0.3035 0.3235 0.2616 0.3136 0.4653 0.5813 0.1914 0.4090 0.4593 0.9052 0.6628 0.4213 0.2580 0.9357 0.7869 1.0987 0.8610 0.4864 0.6196 0.9530 0.9912 0.9458 1.3766 1.1297 1.3982 1.8015 1.1724 2.2965 1.7998 2.0659 2.0293 0.9581 0.8662 2.2006 2.1585 2.0370 2.2244 0.6153 2.0291 2.3179 0.7994 0.8038 0.8614 1.7612 1.1141 1.3835 0.8923 2.8777 0.9181 1.4509 2.3279 1.4519 1.0276 2.5775 1.0161 1.5877 1.2138 1.2172 2.5127 3.2122 1.3523 2.2056 1.4942 1.4457 2.4622 1.7979 3.4229 2.3277 1.6406 2.6299 2.1747 1.9869 2.5583 2.1147 2.6691 1.5754 1.2870 2.6114 3.6741 1.9114 2.7548 1.9365 2.1644 1.9389 5.9491 2.2282 2.0202 1.9011 3.1066 3.5077 2.2726 3.6144 1.6278 1.6400 1.7112 1.7363 1.7742 1.8258 1.8043 4.4966 4.5789 2.5442 7.6852 3.2074 10.4047 10.4564 11.8526 11.1545 25.2786 22.9806 26.8445 6.3566 6.2672 6.3033 6.8344 6.8634 6.6582 6.9546 6.9903 7.0207 6.7557 6.9757 7.3347 7.2091 7.2269 7.3389 7.3130 7.3376 7.3432 7.4061 7.5296 7.7079 9.2824 9.5732 9.7622 0.1477 0.1224 0.0820 1.0456 1.5500 2.6284 1.1442 0.3064 0.5264 1.1333 3.2005 6.4875 7.4204 7.9773 2.9002 3.6332 0.3159 1.4856 4.7186 1.6105 6.9661 2.4549 9.8683 18.2211 3.3065 2.2182 4.2466 7.2851 5.9141 0.3241 27.5416 14.5989 19.2535 105.2125 14.1464 38.1750 10.6325 1.0584 3.1516 36.1208 19.8730 1.8004 6.9376 27.5191 114.1492 56.3419 13.1094 8.9182 24.1378 9.0842 4.8899 27.2179 1.5209 0.3707 12.4760 21.5233 10.6147 23.5125 27.8167 49.5324 21.5566 15.8833 16.1552 37.0200 37.0933 9.2875 10.5756 15.4374 0.9417 4.2243 11.0408 3.1931 28.9926 0.6365 4.9997 2.0424 19.3640 19.2155 5.1138 0.7868 13.2841 3.2094 8.4708 1.4017 2.4951 16.3920 52.1287 57.0732 56.8401 73.9155 28.6608 52.5497 99.5179 320.9217 84.0863 115.8376 5.3831 15.0423 1.4894 3.5463 17.2294 6.2302 23.8038 2.2022 4.4439 177.5977 1.6186 112.4165 12.3668 71.4954 8.3064 392.2787 4.4264 8.2369 3.9023 85.7290 233.6959 7.7199 24.9519 3.9989 5.2149 2.1706 6.1067 45.9358 30.5463 7.0920 1.6293 105.5346 253.1639 112.7951 118.3703 1.8710 44.6760 48.5689 7.6583 317.1981 284.1587 236.6322 27.7526 45.0868 34.5472 27.0026 33.1142 29.1075 24.0487 26.8797 31.0299 9.1959 4.9907 1.6992 15.7122 0.3209 4.8681 22.1448 43.3083 13.3756 35.7011 4.5213 0.7941 27.8326 123.2307 116.2915 3.6743 3.0032 2.4443 2.8363 4.7483 2.1931 1.4815 0.1473 0.8345 0.9367 1.7032 5.1202 0.8366 0.2271 1.4544 0.2363 0.5637 1.7324 0.7137 1.2026 1.3770 1.5866 0.7514 0.9236 0.5987 1.4887 1.0109 0.2997 0.8407 3.8950 1.1074 1.1345 0.6771 2.4340 1.7063 3.7013 1.3929 8.4843 1.1414 3.4578 3.6119 0.9349 2.1616 1.7319 2.4570 1.7752 2.4244 1.6283 1.1803 2.8978 2.7645 1.2921 6.5509 0.2566 9.6292 4.8753 14.5126 20.5079 17.0889 6.1682 5.3263 14.1777 17.7632 1.3938 0.5629 3.6557 0.6414 2.8320 1.7484 1.4629 7.5704 2.4265 4.3296 2.3002 6.8653 0.2549 1.9471 14.2172 15.5818 2.7032 2.9291 5.2024 0.4964 0.6888 0.0162 4.6387 4.8647 2.3892 5.2189 3.5620 8.4460 6.8130 5.2962 2.5819 1.6494 11.9722 1.7951 0.8585 41.9419 11.7085 4.9914 38.2285 3.6790 9.1242 14.3468 10.5217 1.7076 22.0613 12.4873 9.5074 3.7121 18.9511 6.8087 4.0963 22.7454 0.5809 64.5241 1.6922 8.5895 20.9074 20.7366 16.4512 13.8753 5.6848 11.9461 5.9260 3.5408 4.2612 5.2895 102.9067 2.6234 20.9049 9.5868 37.6001 24.6769 68.0303 2.3204 6.1518 51.9521 148.5560 144.7571 26.0850 87.2837 64.3990 74.6792 70.1849 71.3054 78.7485 40.7726 52.9658 66.1604 55.2100 72.2178 107.0855 144.9354 91.8087 231.3027 76.8392 56.1674 42.9866 58.4927 114.4171 0.7498 0.7494 0.7487 0.7482 0.7478 0.7480 0.7368 0.7448 0.7492 0.6962 0.7419 0.7495 0.4462 0.7047 0.6787 0.7003 0.7402 0.6006 0.7129 0.4434 0.3639 0.7467 0.7451 0.7471 0.3233 0.3605 0.1152 0.7425 0.3444 0.7492 0.6472 0.7460 0.7457 0.7293 0.7477 0.7424 0.4442 0.2090 0.4796 0.1216 0.5364 0.6027 0.5928 0.6219 0.7385 0.7296 0.2673 0.3484 0.5962 0.7464 0.6122 0.2405 0.3220 0.7348 0.4732 0.3350 0.0964 0.2657 0.1036 0.0887 0.7426 0.3890 0.1011 0.4595 0.7371 0.3157 0.2871 0.7500 0.6949 0.7184 0.1080 0.2260 0.3106 0.7455 0.1317 0.1928 0.2504 0.1695 0.1603 0.2004 0.2707 0.7366 0.7192 0.7490 0.6359 0.6536 0.5766 0.6789 0.1858 0.5452 0.1594 0.5268 0.5794 0.4608 0.5904 0.6403 0.2413 0.5771 0.2803 0.4163 0.6025 0.1485 0.7142 0.7372 0.3826 0.2591 0.3068 0.2868 0.2383 0.2162 0.2786 0.7269 0.6019 0.5615 0.4708 0.4325 0.7014 0.4169 0.5087 0.7476 0.7498 0.7316 0.7298 0.7275 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0.4116 0.4696 0.4457 0.3849 0.3556 0.4358 0.8419 0.7515 0.7192 0.6402 0.6039 0.8245 0.5884 0.6743 0.8556 0.8570 0.8450 0.8438 0.8422 0.7951 0.8329 0.5358 0.3526 0.7597 0.3667 0.7028 0.7969 0.6161 0.7994 0.8209 0.3354 0.8504 0.6796 0.0969 0.0577 0.0186 0.8329 0.8571 0.2612 0.8555 0.8369 0.8506 0.2911 0.2722 0.8547 0.8465 0.7839 0.6069 0.8453 0.3350 0.3427 0.2759 0.2896 0.4804 0.2311 0.3196 0.3680 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 6 6 6 6 6 8 6 6 8 7 7 6 8 6 1 6 16 6 7 6 8 6 6 7 1 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 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 31.97207 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 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 1.00783 1.00783 7803.4442 43033.0171 46306.7901 1.00000 -0.00022 -0.00190 0.00025 0.99986 0.01668 0.00189 -0.01668 0.99986 1 0.01110 0.00201 0.00187 0.23127 0.04194 0.03897 11.20 15.54 23.68 34.76 37.29 62.12 64.75 89.28 96.06 111.24 130.60 138.19 164.24 183.00 198.89 208.25 223.13 242.38 277.61 320.04 339.00 350.83 357.98 393.57 423.13 428.99 463.38 487.29 499.81 512.82 551.47 590.66 631.53 654.41 684.91 687.33 703.38 712.15 719.91 755.64 799.65 831.88 860.82 901.87 911.77 924.62 936.29 943.32 968.91 979.61 1007.26 1085.97 1116.95 1145.83 1149.84 1169.45 1183.57 1207.56 1216.09 1217.33 1243.23 1256.74 1265.83 1281.88 1319.07 1359.16 1382.15 1390.23 1393.48 1429.19 1481.47 1483.35 1518.31 1535.03 1545.37 1546.33 1568.57 1579.76 1599.68 1605.63 1615.28 1625.21 1650.36 1682.89 1690.12 1693.84 1719.74 1749.36 1757.50 1781.46 1786.40 1791.81 1835.18 1854.95 1868.66 1883.84 1910.46 1921.72 1946.81 1965.18 1973.96 1997.82 2013.47 2022.18 2040.89 2071.29 2073.37 2077.94 2115.21 2122.80 2157.66 2221.25 2236.91 2248.37 2259.98 2275.97 2281.57 2291.77 2338.29 2340.14 2348.12 2349.99 2355.17 2366.99 2379.19 2386.92 2397.12 2430.35 2446.72 2469.93 2486.00 2559.34 2569.44 2621.69 2621.96 2710.18 2818.22 2943.41 4597.60 4605.19 4623.43 4658.54 4677.05 4678.30 4708.62 4722.25 4726.31 4730.19 4748.89 4821.41 4822.85 4831.89 4843.10 4849.49 4851.54 4863.42 4870.93 4915.40 4964.87 5500.58 5576.54 5631.43 0.481190 0.509455 0.510399 0.415243 -1799.231392 -1799.203127 -1799.202183 -1799.297339 3.191548D-04 MUNgauss RevisionA2.0 retrievium 10-Jan-2021 DUDE Cc1ccc(c(c1)OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)c3c[nH]c4c3cccc4)C C60032036 RHF 6-31G(d) (6D,10F) C1 452.151827 |X|Y|Z| 148.267821 55.774848 38.037967 68.009179 27 6 7 8 16 21 4 1 1 |36.858105| |12.609195|36.858105| |7.548709|13.827616|36.858105| |5.010600|7.927959|13.667103|36.858105| |4.401160|6.760688|7.858815|13.831476|36.858105| |5.025698|7.892738|6.898540|8.022763|13.584032|36.858105| |7.571143|13.621137|7.979708|6.929714|7.862075|13.809841|36.858105| |3.863289|5.177328|4.629741|5.324477|8.198150|14.055928|7.888506|73.516695| |3.684251|4.511466|3.809155|4.014584|5.272474|8.023430|6.742769|24.485233|36.858105| |2.848097|3.336688|2.984693|3.211813|4.091851|5.221897|4.410114|14.354720|12.526055|36.858105| |2.569230|3.031795|2.823045|3.136035|4.031666|4.747575|3.848312|12.635474|7.945636|16.080784|73.516695| |2.599737|2.906162|2.575407|2.684094|3.240274|4.012925|3.690238|9.522117|7.911189|13.790319|14.961086|53.358707| |2.207665|2.426959|2.201084|2.301236|2.717581|3.194739|2.951454|7.196265|5.205371|8.090319|12.495084|18.971441|53.358707| |2.104489|2.282481|2.073970|2.150411|2.497311|2.899539|2.727581|6.296458|4.425965|6.112598|10.104552|11.012382|19.202893|36.858105| |2.261128|2.438030|2.188583|2.243842|2.591865|3.051320|2.924775|6.518521|4.664477|5.915726|9.442010|9.640883|11.583927|15.885136|73.516695| |1.800184|1.933355|1.788869|1.858969|2.121654|2.381491|2.244346|5.009534|3.301096|4.266788|7.613189|6.985437|10.686941|12.422554|14.077466|36.858105| |1.733000|1.875483|1.753090|1.840421|2.109526|2.338422|2.171702|4.950263|3.187399|4.196119|7.804464|6.697849|10.277106|8.853732|10.530539|17.643680|0.500000| |1.710606|1.831591|1.709955|1.777616|2.008786|2.219165|2.095782|4.571631|2.921076|3.597688|6.625440|5.385094|7.051482|7.566526|11.994738|12.429752|0.245249|36.858105| |1.493109|1.574116|1.477351|1.523100|1.689463|1.841857|1.765498|3.696271|2.320381|2.729712|4.947911|4.102996|5.099334|4.769396|7.798686|7.137175|0.169457|10.521338|388.023441| |1.565467|1.634195|1.513093|1.542848|1.709087|1.893719|1.842580|3.801127|2.449915|2.864579|4.973561|4.550238|5.728196|5.376193|8.622176|7.778227|0.168548|7.535386|74.791216|36.858105| 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|6.962850|8.935319|17.711210|8.901316|5.624055|4.964950|5.653537|6.525929|3.143457|2.555463|4.332415|3.067707|2.668410|1.862450|3.487284|1.628453|0.044346|1.566246|9.736501|1.400191|2.056299|1.472998|2.709967|1.365648|1.333762|1.694866|0.033535|1.217102|1.282771|1.254519|1.171532|1.121034|1.139244|4.079005|0.151432|0.151812|0.221089|0.500000| |4.090373|5.653244|8.921525|17.701261|8.993008|5.680646|4.980163|7.629488|3.347552|2.813062|4.994161|3.244207|2.841084|1.961203|3.612039|1.723302|0.047663|1.659705|10.199482|1.441779|2.133514|1.527052|2.845544|1.395187|1.342282|1.697011|0.033307|1.229403|1.311894|1.296425|1.205443|1.140544|1.149245|6.984267|0.099508|0.099623|0.112898|0.216156|0.500000| 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