Version2.4 2021-05-26T08:16:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-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](C(=O)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c2ccccc2Cl)NC(=O)C(C)(C)C C25464947 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c2ccccc2Cl)NC(=O)C(C)(C)C C01[X(C21H24Cl1N4O5S1)] 162 C1 536 O=C([C@@H](NC(=O)C(C)(C)C)C)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl O=C([C@@H](NC(=O)C(C)(C)C)C)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl C[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)c1cccc(c1)[S](=O)(=O)[N-]c2ccccc2Cl InChIKey=VJXKMHKDNZZBBH-ZDUSSCGKSA-N InChI=1S/C21H24ClN4O5S/c1-13(23-20(29)21(2,3)4)18(27)24-25-19(28)14-8-7-9-15(12-14)32(30,31)26-17-11-6-5-10-16(17)22/h5-13H,1-4H3,(H,23,29)(H,24,27)(H,25,28)/q-1/t13-/m0/s1 InChI=1/C21H24ClN4O5S/c1-13(23-20(29)21(2,3)4)18(27)24-25-19(28)14-8-7-9-15(12-14)32(30,31)26-17-11-6-5-10-16(17)22/h5-13H,1-4H3,(H,23,29)(H,24,27)(H,25,28)/q-1/t13-/m0/s1/f/h23-25H C[C@@H](C(=O)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c2ccccc2Cl)NC(=O)C(C)(C)C C01[X(C21H24Cl1N4O5S1)] 162 C01 536 O=C([C@@H](NC(=O)C(C)(C)C)C)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl O=C([C@@H](NC(=O)C(C)(C)C)C)NNC(=O)[C]1[CH][CH][CH][C]([CH]1)[S]([N][C]1[CH][CH][CH][CH][C]1Cl)([O])[O] C[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)[C]1[CH][CH][CH][C]([CH]1)[S]([O])([O])[N][C]2[CH][CH][CH][CH][C]2Cl InChIKey=JWSOOUQYUCYJTL-ZDUSSCGKSA-N InChI=1S/C21H24ClN4O5S/c1-13(23-20(29)21(2,3)4)18(27)24-25-19(28)14-8-7-9-15(12-14)32(30,31)26-17-11-6-5-10-16(17)22/h5-13H,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t13-/m0/s1 InChI=1/C21H24ClN4O5S/c1-13(23-20(29)21(2,3)4)18(27)24-25-19(28)14-8-7-9-15(12-14)32(30,31)26-17-11-6-5-10-16(17)22/h5-13H,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t13-/m0/s1/f/h23-25H 3348.3036045305 -2258.3041652 1-A 34843.1525 126 410 536 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1.3492 6.4613 1.4754 1.4278 2.2351 3.3110 2.7670 1.8723 2.4894 2.3583 2.5340 2.8574 2.6691 2.4906 1.7248 2.2687 1.5367 1.8015 2.3122 14.0217 2.6219 3.0084 2.8775 1.7230 1.9779 1.5375 1.9531 3.3636 1.4197 1.7330 1.2331 1.2800 1.2631 2.9737 1.2257 2.1415 1.0526 1.0549 1.0650 1.0493 1.6582 1.2345 1.0524 1.1833 2.0170 1.0689 1.6277 1.8056 1.6786 5.0554 5.1560 5.1396 5.4347 10.0399 11.3372 9.4947 1.0358 1.0388 1.0408 1.0355 1.1034 1.1011 1.0886 1.1036 1.1024 1.0971 1.1022 1.1037 1.1044 1.0870 1.0921 1.0885 1.0964 1.0953 1.0933 1.0944 1.0924 1.0778 1.0794 1.0783 0.0002 0.0003 0.0008 0.0007 0.0017 0.0039 0.0086 0.0084 0.0133 0.0144 0.0163 0.0330 0.0300 0.0641 0.0540 0.1066 0.0806 0.1146 0.2083 0.1320 0.0385 0.1340 0.0454 0.0655 0.2590 0.0966 0.0568 0.2720 0.0738 0.2715 0.2529 0.3099 0.2934 0.3279 0.3584 0.2749 0.3817 0.5523 0.5965 1.1355 0.3700 0.4659 0.4593 0.4874 0.4332 0.8590 0.2291 1.6305 2.2682 0.9179 0.9140 0.7969 0.3549 1.7472 2.2481 2.1857 1.3766 0.9457 1.8301 1.1828 1.9319 0.5508 2.1186 2.4910 2.5101 2.1523 1.2543 0.8752 0.8276 1.2726 2.8259 1.0484 2.1444 1.0419 0.8571 0.7893 3.0825 1.4185 1.3745 0.9826 0.8960 4.2033 0.9939 4.8147 1.1388 1.1180 1.7716 2.6852 2.3186 1.5725 2.1193 2.0351 2.1995 2.5413 2.4579 2.3113 1.6225 2.2601 1.5500 1.8795 2.4645 15.0825 2.8272 3.3272 3.1953 2.0075 2.3672 1.8819 2.4293 4.2395 1.8485 2.3869 1.7618 1.8360 1.8216 4.3672 1.8249 3.2203 1.6449 1.6499 1.6690 1.6479 2.6433 1.9689 1.6881 1.9050 3.2484 1.7381 2.6800 3.0995 2.9672 9.0270 9.6364 9.6347 10.3787 21.8869 25.5407 22.2151 6.2633 6.2864 6.3398 6.3315 6.9324 6.9281 6.8523 6.9668 6.9832 6.9591 7.0459 7.0977 7.1293 7.1268 7.2557 7.2416 7.3750 7.3716 7.4796 7.5414 7.5742 9.3095 9.5997 9.6372 0.0097 0.0839 0.5630 0.2112 3.0742 0.1310 2.3535 1.5282 0.3779 0.8201 6.9838 8.7424 6.1008 2.3229 7.6560 1.2381 1.1697 1.4800 2.4612 0.6320 0.4184 4.5478 1.7993 7.6703 0.1707 13.2048 5.4208 7.7061 1.6069 29.4312 9.0659 2.9780 28.5219 24.0992 0.9407 14.4142 7.2515 1.6936 9.9902 13.7164 17.2453 4.8617 7.0857 16.5163 53.3886 12.5500 73.8413 41.2557 47.5665 12.1719 3.7495 15.1299 137.2371 38.9620 106.3527 31.2854 36.9363 33.7894 146.9923 0.7146 14.1109 65.5041 27.4920 11.7070 4.2352 52.2536 4.4161 5.2973 9.4635 10.7864 0.6794 1.3690 13.3539 1.9750 2.9008 0.5002 320.4272 3.5440 79.1969 4.7564 0.2151 24.4018 0.8758 48.6046 2.1232 0.0221 4.9134 37.2278 196.5865 9.7836 0.3894 78.4477 137.4641 153.5294 222.6879 20.9524 41.0287 76.3542 13.6951 40.9208 101.2032 281.3800 1.7373 156.0565 74.4431 63.7313 55.3964 14.0226 95.9954 873.4176 22.1422 70.4185 2.1183 4.9429 12.9864 12.0084 9.8746 96.5524 6.5093 12.3600 41.1279 4.4790 35.1716 22.9464 3.7025 123.4418 301.4511 5.0361 293.5882 466.4037 56.0119 3.2247 87.8370 83.4178 31.8718 324.9080 338.0992 187.1540 32.4265 19.8280 40.0772 13.4059 7.8116 39.3046 4.3368 9.9160 77.8995 69.1614 31.4065 32.9727 20.6916 17.0649 47.5393 11.8036 54.8298 23.9225 4.5621 2.3519 3.7933 37.5622 44.1641 63.6766 2.1192 0.6088 3.5966 0.4878 0.9094 0.0836 1.8094 0.6710 3.3456 1.9181 0.8068 0.3209 0.6588 2.4199 1.9165 3.4168 2.0734 2.3984 1.7058 0.7089 0.2817 0.5703 0.5483 0.4317 2.6503 0.3010 0.0180 1.5354 0.4225 1.4210 0.8715 1.0714 2.5550 0.8565 0.8458 0.3277 2.0761 5.7991 0.8246 2.8832 0.9383 0.7292 0.4497 4.7556 1.7579 2.5125 0.3537 4.1565 4.7883 7.0877 0.7976 3.4783 4.6412 3.0150 6.1463 6.4970 4.6709 1.2348 5.4304 1.3336 1.2739 1.1788 7.5766 4.3381 3.9416 1.1158 13.0333 0.6081 2.6304 4.7813 5.9629 7.5559 4.5173 6.4496 1.2195 0.0647 4.8610 16.8913 1.8613 0.8013 1.1598 39.9361 0.3629 53.2766 2.7032 5.7982 8.0982 2.7860 12.5961 7.8365 5.0684 10.6297 15.8912 1.2222 2.5173 4.6446 10.2615 8.3945 0.7049 0.6744 1.5731 2.8592 3.4448 34.8169 5.5394 2.1158 5.2575 0.3918 0.6334 65.7415 3.6610 4.0049 1.6580 0.5464 2.7733 4.9045 0.7864 8.9358 8.3189 7.4178 31.4421 21.6209 6.8210 8.4457 16.6526 10.3555 17.4153 0.9025 9.6704 4.3273 1.8871 1.7012 46.3859 129.5937 64.4303 3.4063 42.6763 11.5806 2.4875 22.5968 273.1293 117.8542 17.0769 63.6479 51.0507 16.2535 87.0331 127.1652 56.7472 59.6220 61.0858 78.1896 148.2376 66.1917 183.5155 150.7605 80.0533 94.1460 29.8766 39.8111 46.2569 26.4997 0.7482 0.7458 0.7500 0.7379 0.7377 0.7137 0.7292 0.6506 0.7478 0.6763 0.6133 0.5413 0.7478 0.6320 0.6799 0.7470 0.6324 0.2723 0.5814 0.7443 0.7047 0.6601 0.5882 0.4483 0.7191 0.6468 0.7490 0.4710 0.5026 0.7499 0.7493 0.4050 0.5794 0.4591 0.6365 0.2644 0.1519 0.2054 0.7327 0.6882 0.3343 0.3332 0.2861 0.3251 0.5370 0.3538 0.6353 0.4264 0.5002 0.1470 0.6170 0.0491 0.4012 0.5270 0.1150 0.6735 0.1813 0.7455 0.0329 0.7356 0.7465 0.3368 0.0199 0.1114 0.1407 0.2716 0.3527 0.7499 0.7405 0.2109 0.2933 0.7498 0.7324 0.7392 0.7479 0.7482 0.7165 0.1897 0.5333 0.7047 0.7474 0.1256 0.6078 0.2654 0.7343 0.7496 0.1056 0.2398 0.4978 0.3707 0.3950 0.7492 0.6642 0.7375 0.6595 0.5644 0.4799 0.1709 0.3039 0.6120 0.2636 0.7007 0.7500 0.3615 0.2018 0.3351 0.5488 0.4040 0.6315 0.2102 0.7477 0.7400 0.7469 0.5580 0.4425 0.5741 0.6466 0.4200 0.7409 0.7235 0.7217 0.7431 0.7500 0.7058 0.7495 0.7500 0.5226 0.3562 0.4490 0.4064 0.7199 0.2282 0.5091 0.4810 0.6649 0.4782 0.2789 0.1050 0.4553 0.0021 0.0288 0.0309 0.7449 0.6699 0.4124 0.7493 0.7472 0.7201 0.5022 0.7481 0.6672 0.6228 0.4687 0.7406 0.1922 0.1752 0.1695 0.1969 0.2266 0.1093 0.2017 0.1127 0.8560 0.8544 0.8571 0.8492 0.8491 0.8330 0.8434 0.7883 0.8557 0.8069 0.7603 0.7024 0.8557 0.7745 0.8094 0.8552 0.7748 0.4280 0.7353 0.8534 0.8268 0.7953 0.7407 0.6191 0.8366 0.7855 0.8565 0.6404 0.6690 0.8571 0.8567 0.5765 0.7337 0.6293 0.7779 0.4182 0.2637 0.3409 0.8458 0.8153 0.5011 0.4998 0.4450 0.4907 0.6987 0.5227 0.7770 0.5978 0.6669 0.2563 0.7632 0.0937 0.5726 0.6902 0.2063 0.8049 0.3069 0.8542 0.0638 0.8476 0.8549 0.5039 0.0391 0.2005 0.2467 0.4271 0.5214 0.8571 0.8509 0.3483 0.4536 0.8570 0.8455 0.8501 0.8558 0.8560 0.8348 0.3189 0.6956 0.8268 0.8554 0.2232 0.7561 0.4194 0.8468 0.8569 0.1911 0.3868 0.6647 0.5409 0.5663 0.8566 0.7982 0.8489 0.7948 0.7215 0.6485 0.2919 0.4661 0.7593 0.4173 0.8240 0.8571 0.5311 0.3358 0.5020 0.7087 0.5755 0.7741 0.3474 0.8557 0.8506 0.8551 0.7163 0.6135 0.7294 0.7854 0.5916 0.8512 0.8396 0.8384 0.8526 0.8571 0.8275 0.8568 0.8571 0.6864 0.5253 0.6198 0.5779 0.8371 0.3717 0.6747 0.6496 0.7987 0.6470 0.4361 0.1900 0.6257 0.0043 0.0559 0.0600 0.8538 0.8023 0.5840 0.8567 0.8553 0.8373 0.6687 0.8559 0.8004 0.7675 0.6382 0.8510 0.3225 0.2982 0.2898 0.3290 0.3694 0.1970 0.3357 0.2025 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 8 7 7 6 8 6 6 6 6 6 6 16 8 8 7 6 6 6 6 6 6 17 7 6 8 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 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 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 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 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 1.00783 4303.7696 60934.5976 62105.5474 0.99999 0.00329 0.00071 -0.00331 0.99917 0.04068 -0.00058 -0.04068 0.99917 1 0.02013 0.00142 0.00139 0.41934 0.02962 0.02906 8.11 14.37 20.96 27.31 31.35 47.05 61.48 68.68 75.75 87.04 105.17 120.21 151.99 184.97 188.15 219.45 223.38 268.94 298.79 305.43 320.95 330.99 364.37 375.38 394.16 403.44 409.49 431.32 450.06 465.56 489.60 496.75 531.93 549.39 556.78 578.94 591.71 610.62 624.32 663.22 675.65 703.08 706.19 738.64 762.35 805.92 824.93 844.47 850.74 881.24 893.28 911.70 921.24 950.74 1010.77 1052.08 1093.21 1095.10 1109.22 1155.93 1186.83 1189.07 1201.70 1226.55 1228.09 1246.42 1274.00 1312.67 1361.21 1404.47 1437.73 1468.30 1471.75 1480.16 1502.54 1521.63 1522.99 1529.98 1534.58 1552.04 1559.73 1568.38 1608.80 1618.06 1646.76 1658.67 1668.77 1688.02 1715.85 1717.82 1729.48 1741.26 1746.31 1767.72 1798.74 1805.70 1818.03 1870.87 1882.50 1914.59 1935.17 1944.04 1946.43 1971.25 1975.24 2023.29 2050.60 2073.74 2090.47 2104.36 2138.88 2199.80 2240.57 2244.95 2250.97 2271.53 2287.15 2298.58 2343.21 2344.18 2346.52 2348.97 2366.62 2367.17 2374.03 2378.28 2378.79 2390.25 2405.17 2455.82 2492.14 2504.75 2562.53 2566.39 2590.32 2767.56 2813.40 2867.17 4609.23 4611.14 4626.17 4634.99 4698.35 4701.83 4702.77 4709.65 4717.57 4720.90 4739.21 4753.44 4762.47 4799.52 4831.48 4834.72 4861.41 4862.82 4902.68 4920.37 4935.71 5508.99 5589.82 5603.61 0.469736 0.500112 0.501056 0.400493 -2257.834429 -2257.804053 -2257.803109 -2257.903672 3.372900D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE C[C@@H](C(=O)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c2ccccc2Cl)NC(=O)C(C)(C)C C25464947 RHF 6-31G(d) (6D,10F) C1 479.115595 |X|Y|Z| 31.836474 40.643855 179.380696 61.456127 14 6 7 16 12 1 1 |36.858105| |12.404941|36.858105| |8.857310|17.601045|0.500000| |7.613488|12.498489|0.246348|36.858105| |5.831929|7.990499|0.166744|15.935544|73.516695| |6.025813|7.852973|0.206896|13.941839|14.964755|53.358707| |4.515504|5.175590|0.134810|8.077106|12.378013|18.916011|53.358707| |4.258046|4.331613|0.112465|5.834611|9.282671|11.015359|18.817085|36.858105| |4.932366|4.565682|0.117936|5.613853|8.535025|9.845566|11.583230|15.896061|73.516695| |3.216425|3.269929|0.086124|4.166725|7.173852|7.046102|10.729004|12.798156|14.212297|36.858105| |2.846565|2.985113|0.078162|3.843295|7.045009|6.121061|9.023839|7.583331|9.474388|13.718777|36.858105| |2.367159|2.452533|0.064976|3.006226|5.521807|4.630792|6.130009|5.042747|7.128929|7.933946|13.745830|36.858105| |2.198895|2.227682|0.059656|2.640706|4.729791|4.083837|5.178281|4.473151|6.734622|6.875377|7.941676|13.779856|36.858105| |2.356854|2.338966|0.062978|2.739069|4.768577|4.326767|5.446915|5.083802|7.942026|7.943880|6.871604|7.936590|13.713518|36.858105| |2.826809|2.783053|0.074628|3.321057|5.641669|5.449774|7.155060|7.694397|11.677068|13.669166|7.905712|6.863102|7.934798|13.811644|36.858105| |2.046387|1.997080|0.054352|2.247298|3.881061|3.474197|4.092901|3.654647|6.205097|4.710928|4.180629|4.710528|6.914371|10.674166|6.942394|388.023441| |2.161939|2.076527|0.057003|2.296021|3.881170|3.584436|4.119279|3.737625|6.681208|4.463258|3.700650|3.821906|4.923133|7.361531|6.615934|93.332621|73.516695| |1.924843|1.860044|0.050097|2.077448|3.642861|3.123100|3.624640|3.194329|5.518568|3.993732|3.707251|4.241195|5.910059|7.340529|5.318177|93.370413|13.898458|73.516695| |1.839097|1.830290|0.050319|2.054482|3.560587|3.174795|3.709986|3.138613|5.202641|3.959286|3.764516|4.428215|6.361891|7.457541|5.164012|86.507952|13.279026|13.368251|53.358707| |1.648574|1.635956|0.045213|1.804758|3.124647|2.754092|3.132329|2.591728|4.388629|3.100907|2.968469|3.390375|4.424288|4.899523|3.832964|52.823933|10.537516|10.555329|19.053528|36.858105| 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