Version2.4 2021-06-07T07:46:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)COc2ccccc2[C@H]3c4c(nc(s4)[O-])S[C@H]5[C@@H]3C(=O)N(C5=O)c6ccc(cc6)F C47147459 RHF 6-31G(d) (6D,7F) c1ccc(cc1)COc2ccccc2[C@H]3c4c(nc(s4)[O-])S[C@H]5[C@@H]3C(=O)N(C5=O)c6ccc(cc6)F C01[X(C27H18F1N2O4S2)] 156 C1 584 Fc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)Sc1c([C@@H]2c2ccccc2OCc2ccccc2)sc(n1)[O-] Fc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)Sc1c([C@@H]2c2ccccc2OCc2ccccc2)sc(n1)[O-] [O-]c1sc2[C@@H]([C@@H]3[C@H](Sc2n1)C(=O)N(C3=O)c4ccc(F)cc4)c5ccccc5OCc6ccccc6 InChIKey=CUTNATRUVLTQGY-XPNTWCBSSA-M InChI=1S/C27H19FN2O4S2/c28-16-10-12-17(13-11-16)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)18-8-4-5-9-19(18)34-14-15-6-2-1-3-7-15/h1-13,20-21,23H,14H2,(H,29,33)/p-1/t20-,21-,23+/m1/s1 InChI=1/C27H19FN2O4S2/c28-16-10-12-17(13-11-16)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)18-8-4-5-9-19(18)34-14-15-6-2-1-3-7-15/h1-13,20-21,23H,14H2,(H,29,33)/p-1/t20-,21-,23+/m1/s1/fC27H18FN2O4S2/q-1 c1ccc(cc1)COc2ccccc2[C@H]3c4c(nc(s4)[O-])S[C@H]5[C@@H]3C(=O)N(C5=O)c6ccc(cc6)F C01[X(C27H18F1N2O4S2)] 156 C01 584 Fc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)Sc1c([C@@H]2c2ccccc2OCc2ccccc2)sc(n1)[O-] O=C1N([C]2[CH][CH][C]([CH][CH]2)F)C(=O)[C@@H]2[C@H]1[C@H](C1=[C]([N][C](=O)S1)S2)[C]1[CH][CH][CH][CH][C]1OC[C]1[CH][CH][CH][CH][CH]1 F[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@H]3SC4=C(SC(=O)[N]4)[C@H]([C]5[CH][CH][CH][CH][C]5OC[C]6[CH][CH][CH][CH][CH]6)[C@H]3C2=O InChIKey=UJNKQIWCKPAXDY-XPNTWCBSSA-N InChI=1S/C27H18FN2O4S2/c28-16-10-12-17(13-11-16)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)18-8-4-5-9-19(18)34-14-15-6-2-1-3-7-15/h1-13,20-21,23H,14H2/t20-,21-,23+/m1/s1 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1.8322 1.1346 1.5496 1.3179 1.8337 2.9019 2.5436 1.4328 1.7221 3.1236 2.4849 2.0129 1.9009 6.5037 2.9606 1.2045 2.3210 4.1394 1.1663 3.0325 1.5720 2.6149 3.4233 1.6985 1.7051 2.1550 4.6748 2.4058 1.3378 3.7057 1.9167 2.2923 1.6150 2.1335 1.6857 2.0628 1.8196 10.9331 2.0307 4.4800 3.3056 3.2988 2.5508 3.5340 2.5862 4.8722 18.4912 9.8530 11.2055 13.6749 10.7076 10.2488 11.4431 27.0431 29.9003 31.9314 6.3809 6.5571 6.6617 6.8612 7.0207 7.1682 7.1885 7.2441 7.3158 7.3133 7.3781 7.4067 7.3960 7.4404 7.4395 7.4414 7.5178 7.5570 0.9727 2.6642 0.5874 0.1272 0.4863 0.4755 0.1569 0.5908 0.7206 2.5796 2.8487 1.4973 0.8604 6.4953 3.2388 0.5290 0.2804 1.9290 0.9792 1.3731 1.3820 1.4511 2.9803 2.5907 2.9147 4.1288 1.9559 2.6403 9.1531 15.1175 6.1365 4.7094 0.4205 0.9191 6.3112 3.0573 6.3744 12.8724 6.8255 16.8560 8.4896 13.3794 10.7218 0.9089 11.5742 12.7189 10.1892 0.2921 1.0376 3.9337 0.0898 9.3116 45.9491 31.1254 22.6473 25.0447 1.4752 1.7962 2.6968 37.5628 84.0596 24.6457 10.9756 12.7883 36.8054 32.6661 2.2121 21.3320 51.7065 46.3558 0.7012 5.4823 19.8495 7.0864 3.6123 1.2355 4.2887 2.7259 0.7259 0.1477 1.6187 0.1478 5.0016 1.3316 4.6800 2.9753 8.7305 1.8688 25.4446 5.8866 2.5592 6.5908 7.9866 38.3661 35.5667 39.2294 38.1728 27.2379 13.5958 42.9053 0.5338 34.0592 9.8042 4.3612 172.7636 0.5794 18.8704 223.6104 218.1900 129.2163 17.1843 195.6294 61.1432 172.5678 2.2764 22.2996 12.6791 24.1670 54.1138 308.8543 88.9876 1.8351 64.8356 3.0841 64.7529 2.2615 49.8199 317.1343 260.0938 1.3562 18.5891 6.5818 44.9282 0.0527 9.5831 1352.1527 639.6692 55.2428 35.2755 16.8216 21.5637 37.0742 10.3952 2.2983 8.0358 12.8569 31.4595 47.0375 35.4811 24.7941 10.9941 5.8039 22.6489 5.9924 5.3569 1.0907 0.7797 1.4836 3.1050 7.1304 4.7409 5.8660 3.3253 0.9294 3.0910 2.9340 2.2248 1.2861 1.7908 0.5374 1.4277 2.0335 1.8817 2.9205 1.3310 1.3815 2.0932 6.7788 3.2889 1.2017 1.2751 2.3095 1.4436 1.1781 2.8022 6.1884 1.1027 15.1142 0.1024 0.3260 1.4166 0.7014 2.4404 1.2098 0.7295 1.4321 1.4326 0.6001 0.1935 2.1806 3.3560 4.9108 4.2123 5.3589 4.0486 3.9976 5.4495 1.2223 2.6324 0.0984 2.9472 1.1579 1.9866 4.8756 2.5212 2.8489 0.8050 2.8798 1.1990 13.3558 10.2935 26.5750 4.1638 20.1723 0.6415 2.8475 2.0945 3.0405 3.5922 2.7314 3.2760 4.0876 1.6312 2.0059 21.7308 0.4247 0.4465 0.1360 0.1743 3.0277 7.6713 0.5060 13.3544 4.4781 9.3600 2.4856 0.4982 6.8943 15.0343 3.0990 3.6573 12.4701 4.1068 5.1423 6.7416 12.2608 3.8017 4.7476 2.8268 5.3823 2.9719 1.6198 1.4270 17.7191 4.4080 6.1289 6.1104 44.8600 5.3081 6.1846 1.0794 3.9371 0.9931 8.7197 13.9142 13.2433 5.8776 0.2984 0.1782 1.0994 6.2377 1.4925 4.8080 2.1189 74.0442 5.6827 13.4253 5.9012 40.3353 23.1459 32.2713 6.8033 0.4162 15.5184 74.7533 85.5790 101.2045 33.6837 40.3849 38.3707 79.3186 85.1003 81.3585 139.6166 123.2984 81.6476 89.2780 158.2536 163.6751 50.8411 92.5662 78.6892 0.7491 0.7496 0.7162 0.7468 0.7497 0.7475 0.7227 0.7271 0.7493 0.7500 0.7470 0.7352 0.7497 0.7473 0.5629 0.5476 0.7477 0.6524 0.3769 0.5730 0.4033 0.4702 0.3460 0.7219 0.4306 0.4087 0.5077 0.3732 0.3077 0.7413 0.7358 0.1327 0.6761 0.4678 0.7331 0.7484 0.5525 0.3654 0.7082 0.7413 0.5987 0.5644 0.7270 0.5817 0.7323 0.1253 0.3897 0.7363 0.6563 0.7041 0.7252 0.0866 0.6899 0.6311 0.3468 0.5184 0.0632 0.1765 0.3634 0.1167 0.6425 0.7238 0.5144 0.0344 0.2054 0.1118 0.3644 0.1687 0.7262 0.2815 0.7333 0.4687 0.7367 0.3418 0.1533 0.6091 0.7498 0.5399 0.1000 0.4339 0.7033 0.3087 0.6193 0.1000 0.0775 0.2632 0.1051 0.5839 0.2351 0.7041 0.4623 0.3269 0.5951 0.2373 0.5034 0.3688 0.6223 0.3709 0.0998 0.1915 0.7464 0.6995 0.2575 0.3842 0.2234 0.7312 0.7484 0.7494 0.1082 0.7494 0.7311 0.1751 0.6841 0.7499 0.7167 0.5844 0.6062 0.2237 0.7192 0.3590 0.7465 0.7412 0.5485 0.6813 0.7163 0.7456 0.5635 0.6311 0.2942 0.7498 0.2703 0.7380 0.7121 0.6799 0.5682 0.6368 0.2224 0.4445 0.0414 0.3159 0.2143 0.7495 0.3065 0.7128 0.6591 0.7396 0.5168 0.4534 0.1491 0.1663 0.4589 0.1112 0.1381 0.5520 0.1630 0.1667 0.8566 0.8569 0.8346 0.8551 0.8570 0.8555 0.8390 0.8420 0.8567 0.8571 0.8552 0.8474 0.8570 0.8554 0.7203 0.7077 0.8557 0.7896 0.5474 0.7285 0.5748 0.6397 0.5141 0.8385 0.6019 0.5803 0.6735 0.5435 0.4706 0.8514 0.8478 0.2342 0.8068 0.6374 0.8460 0.8561 0.7117 0.5353 0.8292 0.8514 0.7490 0.7216 0.8419 0.7356 0.8455 0.2227 0.5608 0.8481 0.7925 0.8263 0.8407 0.1594 0.8165 0.7738 0.5150 0.6828 0.1189 0.3001 0.5331 0.2090 0.7823 0.8398 0.6794 0.0665 0.3407 0.2011 0.5342 0.2887 0.8414 0.4394 0.8461 0.6383 0.8484 0.5094 0.2658 0.7570 0.8570 0.7012 0.1817 0.6052 0.8258 0.4718 0.7649 0.1818 0.1439 0.4167 0.1901 0.7373 0.3807 0.8263 0.6323 0.4928 0.7461 0.3836 0.6697 0.5389 0.7672 0.5411 0.1815 0.3215 0.8548 0.8232 0.4096 0.5551 0.3651 0.8447 0.8561 0.8567 0.1952 0.8568 0.8447 0.2980 0.8124 0.8571 0.8350 0.7377 0.7548 0.3656 0.8367 0.5284 0.8549 0.8514 0.7084 0.8104 0.8347 0.8543 0.7209 0.7738 0.4546 0.8570 0.4255 0.8493 0.8319 0.8095 0.7246 0.7781 0.3639 0.6154 0.0796 0.4802 0.3530 0.8568 0.4692 0.8323 0.7945 0.8503 0.6815 0.6239 0.2594 0.2852 0.6291 0.2002 0.2427 0.7113 0.2804 0.2857 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 6 6 6 8 6 6 6 6 6 6 6 1 6 6 7 6 16 8 16 6 1 6 1 6 8 7 6 8 6 6 6 6 6 6 9 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 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 31.97207 15.99491 31.97207 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 12976.5357 23576.6379 26098.1213 0.99984 0.00656 0.01647 -0.00673 0.99993 0.01021 -0.01640 -0.01032 0.99981 1 0.00667 0.00367 0.00332 0.13908 0.07655 0.06915 16.93 19.12 36.87 49.66 53.33 59.82 67.49 77.01 98.36 100.31 123.48 145.80 186.46 201.84 227.48 245.62 259.75 276.68 289.61 322.76 354.19 373.16 394.87 430.42 439.39 489.52 521.54 534.03 563.91 600.42 623.95 656.13 656.79 675.23 689.61 704.92 726.99 759.08 787.31 807.26 830.49 839.76 846.54 874.51 897.82 920.73 958.96 976.19 983.02 990.88 1007.09 1022.72 1055.29 1093.80 1095.63 1115.72 1125.56 1132.36 1186.19 1199.58 1220.76 1236.10 1264.02 1272.70 1284.90 1312.36 1322.72 1339.81 1363.79 1373.01 1384.18 1387.79 1424.91 1486.19 1491.50 1509.85 1528.35 1543.63 1566.62 1570.40 1585.87 1586.57 1606.34 1615.95 1623.78 1632.65 1658.65 1667.51 1689.94 1703.30 1705.97 1717.02 1750.67 1762.79 1778.35 1817.04 1837.69 1839.22 1849.40 1871.08 1873.74 1888.62 1896.92 1913.17 1921.09 1925.16 1950.04 1981.73 1982.74 1996.45 2010.32 2027.53 2039.34 2063.39 2074.98 2100.08 2130.29 2149.82 2186.13 2230.66 2252.33 2264.53 2329.80 2334.93 2397.37 2406.31 2416.54 2445.61 2503.79 2570.40 2574.72 2588.66 2598.61 2610.77 2622.28 2712.18 2868.21 2958.32 4604.29 4610.96 4647.23 4665.48 4761.62 4814.15 4819.74 4831.22 4848.58 4849.40 4863.04 4874.93 4880.35 4882.26 4888.03 4894.02 4908.58 4920.87 0.426483 0.454171 0.455115 0.363067 -2335.370032 -2335.342344 -2335.341400 -2335.433448 3.087305D-04 MUNgauss RevisionA2.1 retrievium 07-Jun-2021 DUDE c1ccc(cc1)COc2ccccc2[C@H]3c4c(nc(s4)[O-])S[C@H]5[C@@H]3C(=O)N(C5=O)c6ccc(cc6)F C47147459 RHF 6-31G(d) (6D,10F) C1 517.069204 |X|Y|Z| 65.305992 54.686060 98.142395 70.506438 32 6 7 8 16 27 2 1 2 |36.858105| |13.775071|36.858105| |7.936916|13.720590|36.858105| |6.834381|7.902033|13.747777|36.858105| |7.925415|6.878000|7.957967|13.680716|36.858105| |13.715964|7.950279|6.891487|7.909510|13.773373|36.858105| |4.432837|5.016701|7.568452|12.612549|7.563464|5.023125|36.858105| |3.855743|4.071229|5.390943|8.053135|6.678364|4.557455|13.613433|73.516695| |3.035983|3.176602|3.977585|5.223939|4.653689|3.495853|7.960793|24.952580|36.858105| |2.689998|2.879298|3.597754|4.415647|3.805403|2.985469|6.722878|14.057032|13.739567|36.858105| |2.257877|2.380688|2.851268|3.351077|3.028521|2.483064|4.519789|9.249725|7.934614|13.737217|36.858105| |2.110781|2.178451|2.542734|2.985917|2.815334|2.344793|3.795950|8.199919|6.867625|7.941922|13.812685|36.858105| |2.269853|2.303111|2.672415|3.210520|3.118879|2.573801|3.995707|9.400956|7.988580|6.914123|7.984357|13.736135|36.858105| |2.706311|2.739167|3.246382|4.091154|3.979287|3.142851|5.244923|14.455869|13.625821|7.871790|6.822342|7.861896|13.758149|36.858105| |2.854877|2.791115|3.192837|4.006966|4.199470|3.397211|4.568248|12.115228|7.474684|4.980639|4.411272|4.985579|7.522076|12.481093|36.858105| |3.398169|3.274385|3.769952|4.942646|5.399696|4.191126|5.383774|14.910386|7.387175|4.808702|4.005156|4.200471|5.631584|9.007883|17.570787|0.500000| |2.567494|2.445702|2.702750|3.309765|3.631031|3.074346|3.607130|8.460724|5.172481|3.940128|3.727907|4.356876|6.254503|7.517486|12.647797|0.249027|36.858105| |2.388908|2.242012|2.406638|2.852222|3.174655|2.826880|2.974322|6.589395|3.839935|3.095904|2.972059|3.412603|4.503308|5.008688|7.463895|0.176502|14.192543|36.858105| |2.176436|2.025833|2.141546|2.498719|2.799770|2.557994|2.574115|5.449976|3.172603|2.676337|2.616080|2.978982|3.715763|3.914950|5.044572|0.126927|8.099087|14.123498|53.358707| |2.153884|2.009830|2.138799|2.516953|2.819478|2.544652|2.628965|5.495158|3.260180|2.798195|2.763371|3.149272|3.857635|3.969785|4.717898|0.119333|7.472312|8.598363|19.498175|36.858105| |2.400153|2.277656|2.504829|3.058292|3.375830|2.876572|3.356386|7.321342|4.584491|3.796875|3.715322|4.307085|5.585183|5.893594|6.551105|0.157994|10.776830|7.597235|9.896005|10.317608|388.023441| |1.980481|1.846603|1.947117|2.257834|2.517656|2.312715|2.342381|4.742245|2.802271|2.487250|2.483413|2.788438|3.255656|3.273503|3.672184|0.095328|5.121886|5.615170|11.269363|15.819058|51.021618|73.516695| |2.331391|2.190554|2.310495|2.651725|2.913322|2.687379|2.688261|5.830813|3.269760|2.682128|2.555514|2.861401|3.612893|4.025744|5.795175|0.148542|6.869104|10.738048|9.919033|4.980651|31.833266|6.902810|388.023441| |2.518239|2.431790|2.625498|3.015868|3.184091|2.860253|3.116751|7.030694|3.910247|3.110716|2.901471|3.217360|4.132381|4.850035|7.298361|0.184933|6.342297|6.839094|6.437190|3.814734|28.424821|5.482036|74.860041|36.858105| |2.250761|2.198442|2.358725|2.640597|2.731149|2.494306|2.739528|5.986510|3.393169|2.813098|2.684880|2.989076|3.717642|4.107719|5.451848|0.136979|4.913196|5.346990|5.510371|3.315160|24.117730|4.906231|57.804596|17.521514|0.500000| |2.581440|2.556758|2.871316|3.392501|3.447675|2.943654|3.743875|9.102443|5.432303|4.078056|3.772846|4.288808|5.974707|7.550933|12.218150|0.246580|7.576197|6.374311|5.998534|3.852744|32.394118|5.516153|46.729394|12.373206|0.248554|36.858105| |2.271769|2.269947|2.543534|2.950073|2.951282|2.549381|3.316402|7.754678|4.965705|3.979181|3.912609|4.707328|6.667986|7.082255|8.769668|0.174579|6.672299|5.743047|5.706225|3.724141|31.035134|5.404929|40.736617|8.723447|0.224836|17.644492|0.500000| |2.783659|2.843968|3.251989|3.751136|3.611716|3.080943|4.137759|9.923791|5.476958|4.187996|3.700150|3.904667|4.895785|6.265522|7.578185|0.202682|4.973062|4.340298|4.519104|3.007350|25.058374|4.498558|33.257315|8.061079|0.195236|12.532564|0.246862|36.858105| |2.643937|2.787681|3.257537|3.669633|3.354399|2.852204|4.235890|9.789087|5.663217|4.608599|4.071079|4.157987|4.894801|5.932202|5.887056|0.156179|4.098521|3.542904|3.862868|2.649844|22.347842|4.051475|26.060371|5.452686|0.143878|7.802216|0.196493|16.033351|73.516695| |3.075175|3.085012|3.406901|3.829709|3.807884|3.380407|3.872912|8.681597|4.350730|3.427858|3.004503|3.094690|3.729722|4.667800|5.932183|0.181934|4.369450|4.094965|4.351124|2.842323|22.586277|4.290287|34.082068|8.176975|0.194011|8.115969|0.164945|13.687238|14.831001|53.358707| |2.920589|2.808099|2.990511|3.378781|3.578966|3.284769|3.325548|7.313013|3.751691|2.988538|2.689387|2.840505|3.475085|4.226424|5.870015|0.177473|4.819318|4.941829|5.121448|3.182871|23.969196|4.733363|47.724819|12.517658|0.256246|7.926030|0.160005|8.224682|9.847999|18.627353|36.858105| |2.987054|2.802292|2.875594|3.166970|3.441539|3.324755|2.988783|6.252190|3.155533|2.586956|2.335888|2.436375|2.896270|3.435466|4.521103|0.139879|4.028363|4.311957|4.750668|2.951041|21.362373|4.477858|42.228062|7.780942|0.184241|5.369043|0.118978|5.529381|7.501136|11.348187|16.071375|73.516695| 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|17.708078|8.912574|5.641097|4.931204|5.639690|8.896178|3.545351|5.658702|2.602494|2.336476|2.004304|1.892547|2.028816|2.373095|2.520661|0.081696|2.316344|2.199241|2.766264|2.003325|15.492000|3.307031|15.465550|2.309678|0.057977|2.319909|0.057234|2.478373|4.178796|3.751886|2.672394|4.965314|2.992862|3.770394|3.873284|3.096172|2.617751|2.587847|6.612987|0.500000| |8.913494|17.705686|8.912198|5.633610|4.953712|5.645798|4.093751|6.050429|2.764018|2.566216|2.162798|1.981397|2.071610|2.412954|2.443582|0.077798|2.161828|2.003966|2.484479|1.807030|14.369634|2.974092|14.084726|2.194018|0.055957|2.288456|0.057173|2.555789|4.511135|3.770060|2.523455|4.510604|3.142910|3.909499|4.343861|3.618018|2.985197|2.833500|7.990215|0.214562|0.500000| 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