Version2.4 2021-04-27T06:35:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCS(=O)(=O)c1ccc(cc1)C(=O)NN C01608601 RHF 6-31G(d) (6D,7F) CCS(=O)(=O)c1ccc(cc1)C(=O)NN C01[X(C9H12N2O3S1)] 75 C1 253 NNC(=O)c1ccc(cc1)S(=O)(=O)CC NNC(=O)c1ccc(cc1)S(=O)(=O)CC CC[S](=O)(=O)c1ccc(cc1)C(=O)NN InChIKey=DOOAZZAAWWZTOJ-UHFFFAOYSA-N InChI=1S/C9H12N2O3S/c1-2-15(13,14)8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12) InChI=1/C9H12N2O3S/c1-2-15(13,14)8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)/f/h11H CCS(=O)(=O)c1ccc(cc1)C(=O)NN C01[X(C9H12N2O3S1)] 75 C01 253 NNC(=O)c1ccc(cc1)S(=O)(=O)CC NNC(=O)[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])CC CC[S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)C(=O)NN InChIKey=DOOAZZAAWWZTOJ-UHFFFAOYSA-N InChI=1S/C9H12N2O3S/c1-2-15(13,14)8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12) InChI=1/C9H12N2O3S/c1-2-15(13,14)8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)/f/h11H 1119.4152081169 -1078.702821 1-A 5077.2999 60 193 253 |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| -92.18441 -20.54970 -20.54926 -20.53829 -15.62471 -15.59901 -11.36275 -11.28413 -11.27532 -11.27382 -11.27223 -11.26980 -11.26841 -11.26109 -11.23854 -9.16136 -6.84737 -6.84651 -6.84607 -1.46147 -1.41157 -1.34419 -1.31359 -1.19650 -1.11150 -1.08793 -1.05758 -1.05157 -0.94654 -0.88536 -0.86583 -0.81968 -0.79591 -0.77025 -0.72888 -0.71603 -0.69321 -0.67587 -0.66804 -0.65801 -0.64741 -0.63398 -0.62333 -0.61920 -0.58644 -0.57150 -0.56694 -0.55345 -0.53239 -0.52775 -0.52607 -0.49508 -0.48972 -0.46514 -0.44536 -0.43723 -0.43207 -0.41370 -0.37420 -0.36553 |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|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| 0.07204 0.11157 0.20305 0.20507 0.22452 0.22627 0.25715 0.26654 0.27440 0.27709 0.28335 0.28788 0.29795 0.30421 0.31257 0.32912 0.33446 0.34380 0.36024 0.36551 0.38193 0.40045 0.42422 0.44888 0.46684 0.47850 0.51744 0.52431 0.56593 0.59127 0.61410 0.62495 0.63834 0.70160 0.71593 0.72671 0.73565 0.74154 0.76594 0.77601 0.78403 0.78698 0.79075 0.80099 0.81189 0.83562 0.84598 0.85607 0.86970 0.88986 0.90550 0.91652 0.92866 0.94724 0.97280 0.97856 0.99167 0.99707 1.00884 1.02488 1.05207 1.05818 1.06575 1.07641 1.08568 1.09105 1.09764 1.10749 1.12930 1.13130 1.14369 1.16649 1.17663 1.18003 1.19234 1.19688 1.19867 1.21260 1.22385 1.22490 1.23289 1.23403 1.26334 1.27652 1.29432 1.32573 1.34234 1.36945 1.37813 1.39472 1.41012 1.42347 1.46188 1.46358 1.49521 1.51225 1.52514 1.55338 1.56433 1.58620 1.61206 1.62510 1.65617 1.67909 1.69469 1.71630 1.72278 1.74366 1.74725 1.75861 1.77479 1.82474 1.85634 1.87909 1.92729 1.97486 1.98334 2.02971 2.05422 2.07439 2.09394 2.11726 2.12773 2.13633 2.16268 2.16821 2.17846 2.18742 2.20771 2.21802 2.24253 2.25856 2.28728 2.29661 2.30564 2.30870 2.33813 2.37525 2.39544 2.41572 2.43236 2.44469 2.44874 2.45956 2.49955 2.51538 2.55473 2.57702 2.59480 2.60863 2.61789 2.61935 2.63815 2.65834 2.66455 2.67652 2.72675 2.75623 2.83405 2.86061 2.87941 2.93145 2.95611 2.97594 2.99484 3.01421 3.04410 3.08099 3.12221 3.13509 3.14958 3.18053 3.22672 3.29036 3.37421 3.51288 3.55491 3.79685 4.16159 4.30493 4.35647 4.37566 4.45610 4.46945 4.51638 4.53597 4.59406 4.60824 4.72781 4.79033 4.82898 4.93013 5.12780

11.90679 -2.0867 -2.7740 1.7558 3.8900 |XX|YY|ZZ|XY|XZ|YZ| -95.6995 -94.8705 -97.3602 25.6438 25.2936 -2.7145

|XX|YY|ZZ|XY|XZ|YZ| 0.2772 1.1062 -1.3834 25.6438 25.2936 -2.7145

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1.7489 1.6625 1.6392 1.6848 3.5402 2.9334 11.6612 10.1462 2.3284 21.1986 6.3647 6.6089 7.0704 7.1277 7.2006 7.3683 7.4420 7.5134 7.5473 8.6561 9.3324 9.6021 9.0350 6.2501 5.6929 0.9954 2.8787 3.4803 3.6983 89.9268 7.8316 2.7574 1.5861 13.9120 4.0724 0.5984 9.7058 1.9521 2.3300 22.5346 16.4098 26.7230 72.7255 20.2799 99.9546 1.1419 0.5927 61.3321 209.3763 4.7673 36.4011 78.6410 1.4775 11.5869 80.7098 10.7453 12.3838 6.7404 0.5410 37.8541 35.2564 2.4922 2.5080 50.4195 224.3955 24.1870 13.6729 4.8467 35.8109 194.4829 147.1928 10.0928 14.0626 1.0964 27.0043 0.0720 5.0853 5.5700 7.7111 6.3171 160.0688 7.6123 2.3563 29.9162 353.5830 29.7348 5.1380 17.4444 0.0163 14.4773 7.6953 0.1422 1.3623 0.2608 1.9993 26.9615 5.4949 1.7653 1.1609 3.1060 0.3763 0.1075 1.7134 0.2821 1.6440 0.5913 0.8515 5.5853 2.1806 2.0578 0.4681 1.6993 0.4035 0.3533 0.7954 0.9947 3.4259 2.8430 2.7399 1.7517 7.0112 9.6301 15.9282 2.5275 0.1649 2.1701 8.4209 1.3910 1.3605 15.6544 11.3115 0.9312 0.6535 0.1644 1.9822 7.6708 4.1695 0.1284 4.4693 19.8310 11.4465 1.4844 12.9743 5.5189 3.8482 4.0085 0.7001 4.6621 0.7882 0.4582 1.5135 14.0492 20.9361 10.9570 0.4516 3.0512 1.3701 96.9993 10.3962 26.2869 118.6257 65.7325 87.0411 80.7136 10.2330 58.7157 38.2632 61.1155 111.4127 156.0250 52.1739 91.7946 0.7500 0.7425 0.7342 0.7403 0.7373 0.6515 0.5197 0.7496 0.5715 0.3190 0.2555 0.6899 0.4501 0.4806 0.7483 0.7493 0.6303 0.4706 0.4123 0.5134 0.7320 0.2967 0.7222 0.7480 0.1118 0.0380 0.7327 0.6406 0.5025 0.3152 0.3727 0.7433 0.0800 0.5065 0.5646 0.3741 0.6217 0.7500 0.1167 0.7483 0.7376 0.1989 0.0836 0.1913 0.7306 0.3239 0.7497 0.1439 0.7488 0.6951 0.7159 0.5832 0.1413 0.7451 0.6632 0.7500 0.7382 0.1654 0.3531 0.6281 0.4765 0.7393 0.1444 0.0456 0.1377 0.7117 0.7500 0.7500 0.4214 0.6928 0.1785 0.1636 0.1443 0.1603 0.7275 0.8571 0.8523 0.8468 0.8508 0.8488 0.7890 0.6839 0.8569 0.7273 0.4837 0.4070 0.8165 0.6208 0.6492 0.8560 0.8567 0.7732 0.6400 0.5839 0.6785 0.8452 0.4576 0.8387 0.8558 0.2012 0.0732 0.8458 0.7810 0.6689 0.4793 0.5430 0.8527 0.1482 0.6724 0.7217 0.5445 0.7667 0.8571 0.2090 0.8560 0.8490 0.3318 0.1542 0.3212 0.8443 0.4893 0.8569 0.2517 0.8564 0.8201 0.8345 0.7367 0.2476 0.8539 0.7975 0.8571 0.8494 0.2839 0.5219 0.7715 0.6454 0.8501 0.2523 0.0872 0.2420 0.8316 0.8571 0.8571 0.5929 0.8185 0.3029 0.2813 0.2522 0.2763 0.8422

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 6 6 16 8 8 6 6 6 6 6 6 6 8 7 7 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1045.06882 8245.46488 8566.62012 0.99982 0.01175 0.01466 -0.01145 0.99972 -0.02065 -0.01490 0.02048 0.99968 1 0.08288 0.01050 0.01011 1.72691 0.21888 0.21067 50.57 72.38 105.91 115.53 171.59 182.44 270.02 298.96 321.54 332.31 355.06 400.59 473.74 508.01 542.33 649.20 659.41 672.74 708.16 779.85 838.96 867.37 965.66 993.61 1098.31 1140.69 1188.75 1239.27 1247.30 1303.96 1392.28 1404.07 1504.35 1515.14 1596.27 1603.15 1618.57 1643.46 1678.09 1691.73 1718.59 1723.30 1808.30 1876.62 1885.51 1897.00 1988.04 2042.41 2076.37 2091.15 2093.27 2109.70 2231.89 2247.79 2308.53 2355.59 2373.39 2405.53 2463.46 2538.21 2608.40 2679.58 2869.89 4646.09 4680.45 4747.54 4753.59 4782.03 4871.81 4896.59 4910.39 4918.75 5388.35 5514.49 5539.94 0.228397 0.242650 0.243594 0.185938 -1078.474424 -1078.460171 -1078.459227 -1078.516884 1.933825D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CCS(=O)(=O)c1ccc(cc1)C(=O)NN C01608601 RHF 6-31G(d) (6D,10F) C1 228.056864 |X|Y|Z| 65.887693 21.361918 16.726022

28.660190 6 6 6

|36.858105| |12.466422|36.858105| |6.972556|10.668174|388.023441| |6.038034|7.290913|94.204098|73.516695| |6.031465|7.289678|94.167471|13.580531|73.516695| |4.547361|6.783644|76.317842|12.995090|13.003164|36.858105| |3.858521|5.354005|49.452604|11.415974|8.801037|13.725799|36.858105| |3.075148|4.018300|33.666018|7.820204|6.811776|7.972610|13.787845|36.858105| |2.818289|3.622645|29.865490|6.555527|6.559983|6.899964|7.925056|13.703766|36.858105| |3.058917|3.986145|33.675971|6.827046|7.854876|7.975228|6.857479|7.921007|13.712658|36.858105| |3.833612|5.293756|49.546084|8.840601|11.516579|13.760407|7.889305|6.854271|7.917620|13.753680|36.858105| |2.320367|2.846022|22.416741|5.115216|5.098155|4.463136|5.064809|7.689168|12.628120|7.487322|5.001555|36.858105| |2.187777|2.649003|20.207418|4.731744|4.530196|3.838192|4.538664|6.721069|8.083140|5.344335|4.032384|15.980514|73.516695| |2.109268|2.526681|20.047234|4.555414|4.764267|3.797505|3.993903|5.273797|7.892891|6.576298|4.474870|13.953017|14.937355|53.358707| |1.834749|2.145325|16.656042|3.861494|3.988661|2.984492|3.153803|3.975121|5.133406|4.463178|3.379300|8.013522|12.368402|18.710753|53.358707| |17.600639|8.798303|46.063837|9.606274|11.923236|4.227318|3.483437|2.835397|2.669951|2.967005|3.743721|2.212969|3.671584|2.788996|2.430780|0.500000| |17.601325|8.798885|46.066093|11.940407|9.592969|4.228442|3.761892|2.978990|2.670415|2.826132|3.470830|2.216940|3.746157|2.737486|2.395957|0.300596|0.500000| |17.574858|8.890874|36.747521|8.196956|8.191678|3.848932|3.392507|2.804938|2.595335|2.785768|3.365256|2.181997|3.702279|2.701574|2.375072|0.300928|0.300938|0.500000| |8.762721|17.594939|57.867904|9.692284|12.117651|6.505800|4.949407|3.942288|3.748532|4.305847|5.760744|2.949705|4.830652|3.595469|3.038622|0.210471|0.172395|0.211393|0.500000| |8.764050|17.595337|57.856593|12.106877|9.690832|6.508007|5.864067|4.358038|3.749231|3.905168|4.890090|2.958789|5.004001|3.486651|2.971106|0.172401|0.210503|0.211444|0.300376|0.500000| |3.977882|5.308967|47.258603|13.051212|8.128586|8.912080|17.749364|8.905837|5.635457|4.946791|5.631332|4.126902|6.947361|4.551048|3.753151|0.097234|0.112565|0.096896|0.127790|0.170538|0.500000| |2.752473|3.457706|27.778086|6.827367|5.712173|5.655264|8.911242|17.757095|8.946537|5.650608|4.945544|7.224515|13.231041|6.670051|5.343377|0.070201|0.075339|0.070847|0.093103|0.106216|0.213679|0.500000| |2.739858|3.433060|27.867306|5.737473|6.891297|5.670754|4.945545|5.633001|8.884168|17.735308|8.955937|6.872936|8.751712|9.770390|6.611345|0.075142|0.070030|0.070342|0.104976|0.092216|0.107445|0.124170|0.500000| |3.932996|5.213178|47.378910|8.182744|13.277337|8.925335|5.630431|4.945121|5.631797|8.891668|17.752846|4.067520|5.983156|5.260469|4.129630|0.111538|0.096629|0.095552|0.165272|0.125623|0.124128|0.107445|0.215249|0.500000| |2.157441|2.578428|21.048594|4.745349|5.113711|3.990335|4.034128|5.077815|7.541732|7.194472|4.874576|9.394654|10.919642|26.016542|12.613223|0.058830|0.057113|0.055852|0.074826|0.071375|0.093089|0.125929|0.229392|0.118525|0.500000| |1.746140|2.021393|15.881167|3.740763|3.814922|2.800898|2.980181|3.698385|4.538743|3.954843|3.106357|6.505423|10.444357|13.086793|25.925132|0.047317|0.046916|0.045983|0.057781|0.057049|0.073501|0.103271|0.116461|0.077923|0.223307|0.500000| |1.765160|2.047649|15.737978|3.617509|3.830042|2.764172|2.839627|3.447074|4.409314|4.121063|3.181517|6.131435|9.552537|13.223110|25.968134|0.048055|0.046799|0.046830|0.059746|0.057376|0.069287|0.092903|0.130487|0.081490|0.218788|0.322861|0.500000| 1077.242506 -4779.840524 1618.733378 -114.253471 -2198.118111 1119.415289 -1078.702822 2.001356 3BF1B578C0000000 424CD7A8BD000002 41DEC3E730000002 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF