Version2.1 2020-12-16T20:54:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc2c(cc1Cl)c(=O)cc(o2)C(=O)Nc3c(c4c(s3)CCC4)C(=O)NC[C@H]5CCCO5 C02223365 RHF 6-31G(d) (6D,7F) Cc1cc2c(cc1Cl)c(=O)cc(o2)C(=O)Nc3c(c4c(s3)CCC4)C(=O)NC[C@H]5CCCO5 C01[X(C24H23Cl1N2O5S1)] 162 C1 549 O=C(c1cc(=O)c2c(o1)cc(c(c2)Cl)C)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2 O=C(c1cc(=O)c2c(o1)cc(c(c2)Cl)C)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2 Cc1cc2OC(=CC(=O)c2cc1Cl)C(=O)Nc3sc4CCCc4c3C(=O)NC[C@H]5CCCO5 InChIKey=YWXQHDXWCYYSII-CYBMUJFWSA-N InChI=1S/C24H23ClN2O5S/c1-12-8-18-15(9-16(12)25)17(28)10-19(32-18)22(29)27-24-21(14-5-2-6-20(14)33-24)23(30)26-11-13-4-3-7-31-13/h8-10,13H,2-7,11H2,1H3,(H,26,30)(H,27,29)/t13-/m1/s1 InChI=1/C24H23ClN2O5S/c1-12-8-18-15(9-16(12)25)17(28)10-19(32-18)22(29)27-24-21(14-5-2-6-20(14)33-24)23(30)26-11-13-4-3-7-31-13/h8-10,13H,2-7,11H2,1H3,(H,26,30)(H,27,29)/t13-/m1/s1/f/h26-27H Cc1cc2c(cc1Cl)c(=O)cc(o2)C(=O)Nc3c(c4c(s3)CCC4)C(=O)NC[C@H]5CCCO5 C01[X(C24H23Cl1N2O5S1)] 162 C01 549 O=C(c1cc(=O)c2c(o1)cc(c(c2)Cl)C)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2 O=C(C1=CC(=O)[C]2[C]([CH][C]([C]([CH]2)Cl)C)O1)N[C]1SC2=[C]([C]1[C]([O])NC[C@H]1CCCO1)CCC2 C[C]1[CH][C]2OC(=CC(=O)[C]2[CH][C]1Cl)C(=O)N[C]3SC4=C(CCC4)[C]3[C]([O])NC[C@H]5CCCO5 InChIKey=YWXQHDXWCYYSII-CYBMUJFWSA-N InChI=1S/C24H23ClN2O5S/c1-12-8-18-15(9-16(12)25)17(28)10-19(32-18)22(29)27-24-21(14-5-2-6-20(14)33-24)23(30)26-11-13-4-3-7-31-13/h8-10,13H,2-7,11H2,1H3,(H,26,30)(H,27,29)/t13-/m1/s1 InChI=1/C24H23ClN2O5S/c1-12-8-18-15(9-16(12)25)17(28)10-19(32-18)22(29)27-24-21(14-5-2-6-20(14)33-24)23(30)26-11-13-4-3-7-31-13/h8-10,13H,2-7,11H2,1H3,(H,26,30)(H,27,29)/t13-/m1/s1/f/h26-27H 3566.3733142497 -2262.4729656 1-A 24117.5462 127 422 549 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1.7416 3.0228 1.5293 6.8295 2.7955 3.4865 3.1847 2.9661 2.7314 2.8491 1.3492 2.5466 1.3468 1.3383 1.8982 2.1101 1.2455 2.4187 1.2246 1.3071 1.3195 1.8641 1.7835 7.6918 1.5099 1.4956 1.4436 1.5878 1.4144 1.5470 1.3836 3.9721 3.4772 1.4740 1.2500 1.7481 3.6835 5.3529 1.0438 1.0936 1.8635 1.0999 1.1359 1.6570 1.0996 1.1019 1.1152 1.1110 2.2539 2.3931 7.7985 6.9951 6.8316 9.2269 7.0029 10.8904 11.6159 1.0646 1.0723 1.0732 1.0665 1.0365 1.0753 1.0850 1.0670 1.0751 1.0901 1.0870 1.1017 1.1071 1.1024 1.0995 1.1027 1.1041 1.0935 1.0936 1.0936 1.0947 1.0798 1.0777 0.0001 0.0008 0.0019 0.0022 0.0043 0.0053 0.0083 0.0119 0.0174 0.0259 0.0345 0.0505 0.0457 0.0254 0.0591 0.0506 0.1158 0.0239 0.1660 0.1207 0.0726 0.1464 0.1652 0.1871 0.1689 0.1357 0.2094 0.2147 0.7652 0.8225 0.4794 0.5138 0.8002 1.4032 0.5120 0.4820 0.4652 0.6650 1.0761 1.0296 1.5712 0.2421 1.4165 1.3880 1.3725 1.1929 0.4645 1.3357 1.1589 1.6040 2.2232 0.7420 1.4336 1.3556 1.8688 2.2144 1.0488 2.1152 1.1526 3.1259 1.6777 1.0786 1.1642 1.3095 1.1717 2.3436 1.0951 1.4045 1.1237 1.2858 0.8163 0.8883 2.3968 1.3771 2.1676 0.9491 1.2277 1.5408 1.9468 2.4570 1.5464 1.5125 1.3820 2.4475 1.2404 5.6097 2.4387 3.0749 2.9328 2.8032 2.5862 2.7145 1.3052 2.5679 1.3779 1.4054 2.0270 2.2657 1.3570 2.6666 1.3751 1.4756 1.5032 2.1538 2.1025 9.1099 1.8653 1.8703 1.8361 2.0376 1.8284 2.0207 1.8310 5.3727 4.8469 2.0850 1.8153 2.5615 5.4521 8.0898 1.6299 1.7172 2.9355 1.7356 1.8159 2.6497 1.7686 1.7756 1.8215 1.8551 3.9292 4.3327 14.2517 13.0719 13.3382 18.9476 14.4679 24.7411 26.6865 6.4107 6.4579 6.4710 6.4543 6.3355 6.5868 6.6620 6.5542 6.6499 6.7467 6.7648 6.9434 7.0234 6.9978 6.9840 7.0418 7.0954 7.1069 7.4291 7.5458 7.6549 8.9036 9.8438 0.2768 0.3873 0.0905 0.0251 0.9372 0.6239 1.1173 0.4299 2.4794 0.9989 0.9485 4.7841 2.1190 0.1063 2.1572 1.0303 14.5572 0.2336 0.5635 0.1822 3.8027 2.2376 1.1279 3.8944 0.0607 1.1325 6.6016 1.7456 10.5722 8.2261 7.5701 6.7165 0.0548 4.5587 5.9246 13.6295 7.6096 13.8494 13.6523 12.2548 2.5582 96.4498 1.3306 1.1305 48.4266 0.9444 4.7571 0.2609 3.5065 0.7409 22.5831 2.6550 6.9223 0.0005 12.3710 14.4819 22.4501 11.6821 11.7391 37.3019 2.5080 74.2553 6.2941 0.1567 22.0353 97.7003 6.3425 1.5314 25.7998 3.4709 29.7864 34.1246 56.8963 1.7939 15.2633 7.1346 3.1268 0.8559 2.2093 2.8320 12.4029 0.5431 3.8950 24.2279 4.4257 15.0173 1.7822 27.5834 205.7023 26.7911 27.3042 89.4628 0.5513 6.7968 3.8189 11.7127 21.3245 86.8246 37.2114 180.5876 4.1386 47.1429 2.8534 448.1357 75.1826 3.8959 37.3709 20.1513 0.7340 17.7785 6.3116 2.3618 2.6361 147.3642 24.5500 28.5346 6.4966 34.6480 493.5147 39.2219 5.6458 7.4620 32.1549 4.3425 12.7539 89.0860 30.5688 8.8545 7.3561 13.5829 1491.1391 540.2179 43.6393 101.8856 144.7845 122.1624 207.4530 192.8655 553.4285 65.7932 66.0375 27.2622 55.8527 17.6163 27.2662 18.6134 47.5644 33.9104 43.7817 63.9537 20.6944 53.8612 13.2430 55.5172 69.2236 19.8144 11.4180 0.4051 2.1045 5.5188 235.9299 85.2716 3.1429 0.6077 0.9301 0.6950 0.0364 0.4165 0.6565 1.2775 1.0535 0.2436 1.0523 0.6898 0.5176 0.6017 0.3935 0.5328 0.4168 0.1413 1.1721 0.4186 0.4114 1.1992 0.8051 1.0763 0.3714 0.1708 0.9315 0.1020 4.4267 1.7605 0.0934 3.3656 1.7284 1.6565 2.0720 1.2807 0.4080 1.7996 0.4856 4.8656 10.9262 1.3325 13.3051 7.4026 2.3533 0.9601 1.4164 2.0530 4.9840 4.3479 3.5671 2.2108 2.0842 1.6163 14.9525 1.0796 4.0468 7.7318 3.7572 2.8067 1.1916 2.9383 4.3777 20.4174 4.3713 6.2208 3.1840 4.2583 4.3413 6.6173 1.7821 7.2594 1.1243 1.3709 6.9287 1.3888 6.7902 10.9805 4.2172 2.8576 1.4215 4.7232 3.3351 1.5121 0.3413 2.8437 4.2654 9.8577 3.5886 13.2563 19.0901 3.8536 7.0178 5.5246 4.3893 5.9120 5.7867 9.1827 13.3685 8.3027 15.7305 4.2329 15.1582 60.2737 10.1997 52.2221 30.0206 11.9911 2.1431 24.3015 1.7279 6.6241 1.3704 35.6384 59.0487 20.0684 12.3488 43.0969 28.4922 173.2029 16.1393 19.1364 3.4067 14.2356 32.7122 2.5423 7.9809 11.3242 16.4077 11.5534 42.6999 90.0828 54.7139 57.5426 40.0530 270.2229 112.9624 130.5558 220.1496 142.0313 61.8233 89.3800 150.9682 154.3722 27.0873 62.6739 63.3309 151.0313 93.1542 163.5362 78.5392 135.2719 86.1931 118.1956 86.9392 60.3884 41.1016 79.0637 54.3964 76.2356 101.2036 45.4585 0.7500 0.7476 0.7479 0.7500 0.1839 0.7182 0.7492 0.7500 0.7375 0.7475 0.7498 0.7401 0.7445 0.7490 0.3917 0.7441 0.7498 0.7433 0.4351 0.7470 0.0965 0.2378 0.7103 0.3218 0.7460 0.4467 0.2274 0.7101 0.3632 0.3538 0.7497 0.2775 0.7494 0.6390 0.3180 0.5753 0.7488 0.1277 0.7143 0.6501 0.1239 0.7425 0.4841 0.6176 0.4085 0.7005 0.7478 0.7500 0.7469 0.7228 0.1344 0.1542 0.6514 0.7500 0.1185 0.2837 0.3552 0.1851 0.7232 0.6885 0.5528 0.6907 0.3866 0.1064 0.1555 0.3037 0.3275 0.1674 0.1982 0.0893 0.7493 0.7500 0.3778 0.7443 0.3590 0.7500 0.7216 0.7485 0.7448 0.5228 0.0479 0.7417 0.6851 0.7426 0.7497 0.1956 0.2469 0.6581 0.7326 0.3840 0.3250 0.2489 0.3919 0.6479 0.4991 0.7470 0.5351 0.3835 0.7481 0.6198 0.4931 0.4114 0.1139 0.2471 0.6631 0.1998 0.5090 0.4116 0.6261 0.3856 0.2941 0.3530 0.4001 0.2201 0.5925 0.7499 0.6071 0.2509 0.2670 0.1420 0.7500 0.7412 0.7404 0.7498 0.6847 0.6974 0.7479 0.7443 0.4011 0.5740 0.1953 0.3347 0.7386 0.6167 0.6890 0.2908 0.1662 0.2396 0.1716 0.1567 0.6227 0.1554 0.2249 0.0252 0.6569 0.4598 0.2668 0.1157 0.5540 0.1417 0.4259 0.7015 0.7499 0.2621 0.6728 0.7371 0.3273 0.2771 0.2659 0.3025 0.1570 0.1444 0.8571 0.8556 0.8558 0.8571 0.3107 0.8360 0.8566 0.8571 0.8489 0.8555 0.8570 0.8506 0.8535 0.8565 0.5629 0.8533 0.8570 0.8528 0.6064 0.8552 0.1760 0.3843 0.8306 0.4869 0.8545 0.6175 0.3706 0.8305 0.5329 0.5226 0.8569 0.4344 0.8568 0.7797 0.4826 0.7304 0.8563 0.2264 0.8333 0.7879 0.2205 0.8522 0.6524 0.7636 0.5800 0.8239 0.8557 0.8571 0.8551 0.8391 0.2369 0.2672 0.7889 0.8571 0.2118 0.4420 0.5242 0.3124 0.8393 0.8155 0.7120 0.8170 0.5576 0.1923 0.2691 0.4659 0.4934 0.2868 0.3308 0.1639 0.8567 0.8571 0.5484 0.8534 0.5284 0.8571 0.8383 0.8562 0.8537 0.6866 0.0914 0.8517 0.8131 0.8523 0.8570 0.3272 0.3960 0.7938 0.8457 0.5550 0.4906 0.3986 0.5631 0.7863 0.6659 0.8552 0.6972 0.5544 0.8559 0.7653 0.6605 0.5830 0.2044 0.3962 0.7974 0.3330 0.6746 0.5832 0.7700 0.5566 0.4545 0.5218 0.5715 0.3607 0.7441 0.8571 0.7555 0.4012 0.4215 0.2487 0.8571 0.8514 0.8509 0.8570 0.8128 0.8217 0.8558 0.8534 0.5725 0.7294 0.3267 0.5015 0.8496 0.7629 0.8159 0.4505 0.2850 0.3865 0.2929 0.2710 0.7675 0.2690 0.3672 0.0492 0.7929 0.6300 0.4212 0.2075 0.7130 0.2482 0.5973 0.8246 0.8571 0.4153 0.8044 0.8487 0.4931 0.4339 0.4200 0.4645 0.2715 0.2524 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 17 6 8 6 6 8 6 8 7 6 6 6 6 16 6 6 6 6 8 7 6 6 1 6 6 6 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 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 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 12578.5387 32033.8174 44325.9511 0.99992 0.01226 0.00024 -0.01226 0.99992 -0.00059 -0.00025 0.00059 1.00000 1 0.00689 0.00270 0.00195 0.14348 0.05634 0.04072 9.46 24.30 32.32 34.39 58.92 68.66 76.84 80.20 96.52 114.44 153.06 163.07 199.80 202.10 208.36 242.00 253.29 260.52 266.53 299.93 308.58 324.65 367.23 380.01 396.38 403.12 416.54 444.47 470.70 503.17 518.91 560.32 575.72 594.63 661.90 699.42 712.41 732.47 749.20 790.41 813.68 823.34 834.18 843.15 873.37 900.47 929.58 971.91 982.41 1009.75 1044.08 1057.35 1085.30 1102.42 1123.79 1157.86 1205.49 1205.70 1222.01 1240.53 1244.10 1270.48 1290.11 1320.83 1348.74 1366.36 1392.06 1404.50 1430.81 1432.78 1434.80 1456.09 1456.43 1508.28 1526.16 1527.92 1560.34 1578.69 1589.74 1603.96 1618.94 1632.26 1669.74 1686.64 1688.12 1698.81 1750.73 1760.30 1798.78 1822.21 1823.94 1829.60 1843.63 1882.24 1895.91 1920.84 1936.99 1942.31 1956.53 1968.14 1986.22 1991.60 2000.67 2014.79 2035.17 2039.91 2083.38 2096.07 2113.96 2123.41 2131.12 2142.27 2156.29 2180.01 2213.01 2229.33 2258.85 2268.98 2280.46 2304.31 2342.28 2348.74 2352.55 2354.58 2369.99 2370.30 2377.18 2379.42 2395.52 2422.12 2474.87 2522.15 2533.94 2562.36 2619.13 2686.07 2694.23 2825.24 2841.11 4599.76 4599.96 4602.75 4611.25 4634.26 4639.20 4644.70 4645.54 4661.75 4663.10 4676.14 4705.67 4721.19 4722.56 4724.19 4736.73 4751.72 4778.54 4885.43 4923.73 4956.70 5382.40 5665.09 0.473130 0.501442 0.502386 0.408387 -2261.999836 -2261.971524 -2261.970580 -2262.064578 3.152708D-04 MUNgauss RevisionA2.0 retrievium 16-Dec-2020 DUDE Cc1cc2c(cc1Cl)c(=O)cc(o2)C(=O)Nc3c(c4c(s3)CCC4)C(=O)NC[C@H]5CCCO5 C02223365 RHF 6-31G(d) (6D,10F) C1 486.101622 |X|Y|Z| 82.907778 130.337746 15.994893 55.703473 28 6 7 8 16 23 2 2 1 |36.858105| |12.638751|36.858105| |7.607390|13.819360|36.858105| |5.033394|7.934210|13.709392|36.858105| |4.413521|6.781713|7.878199|13.801981|36.858105| |5.001246|7.857345|6.871612|7.988527|13.638192|36.858105| |7.480664|13.539143|7.982751|6.956387|7.950542|13.920024|36.858105| |6.194254|6.972048|4.763534|4.247774|4.769653|7.096088|10.908507|448.794386| |3.287592|4.443329|5.057112|7.687631|12.884622|7.592031|5.067548|29.473771|36.858105| |2.911590|3.768143|3.992908|5.321033|8.078093|6.634929|4.497274|28.473594|15.904861|73.516695| |2.928921|3.777108|4.589081|6.890478|7.718931|5.042723|3.919191|23.732699|12.950390|14.405605|36.858105| |3.139357|4.026573|5.326684|8.167700|6.942029|4.602285|3.865515|23.034803|7.840200|9.601632|14.361445|36.858105| |3.937851|5.282132|8.158758|14.087232|7.985695|5.234643|4.657902|26.203696|6.720906|8.399154|8.070539|14.184054|73.516695| |2.645377|3.182037|4.046697|5.212366|4.489023|3.380469|2.999133|18.919139|4.963767|7.011206|7.676603|12.655711|14.215364|36.858105| |2.289408|2.702934|3.274626|4.083021|3.793154|2.970159|2.618009|17.038120|4.435386|6.658538|6.741014|8.096567|9.722419|15.921972|73.516695| |2.710498|3.162972|4.092090|4.832718|3.903907|3.069715|2.856552|18.177382|3.946608|5.717775|5.242230|7.934269|13.050112|14.104850|14.983909|53.358707| |2.334003|2.619920|3.232589|3.598820|3.042441|2.512265|2.380670|15.700370|3.091253|4.688867|3.894200|5.101686|8.556667|7.823224|11.871188|18.765186|36.858105| |2.285741|2.485866|3.021504|3.182939|2.676708|2.280045|2.220437|14.877931|2.633997|4.056439|3.139467|3.950744|7.151589|5.157513|8.026344|10.651538|13.910801|36.858105| |1.950130|2.090839|2.457684|2.577967|2.248599|1.955085|1.902466|13.049047|2.250015|3.551073|2.643399|3.155601|5.544932|4.017880|6.806743|7.111553|8.228629|13.148617|36.858105| |1.812800|1.964882|2.290432|2.459493|2.195858|1.901863|1.822102|12.543064|2.257196|3.595777|2.695030|3.149174|5.286957|4.137941|7.512432|6.798561|7.762887|8.192476|14.268531|36.858105| 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