Version2.4 2021-04-27T08:43:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1C[C@@H](C[NH+](C1)Cc2c(snn2)Cl)O C42222643 RHF 6-31G(d) (6D,7F) C1C[C@@H](C[NH+](C1)Cc2c(snn2)Cl)O C01[X(C8H13Cl1N3O1S1)] 75 C1 244 O[C@H]1CCC[NH+](C1)Cc1nnsc1Cl O[C@H]1CCC[NH+](C1)Cc1nnsc1Cl O[C@H]1CCC[NH+](C1)Cc2nnsc2Cl InChIKey=CXIPRZPOXINOCD-LURJTMIESA-O InChI=1S/C8H12ClN3OS/c9-8-7(10-11-14-8)5-12-3-1-2-6(13)4-12/h6,13H,1-5H2/p+1/t6-/m0/s1 InChI=1/C8H12ClN3OS/c9-8-7(10-11-14-8)5-12-3-1-2-6(13)4-12/h6,13H,1-5H2/p+1/t6-/m0/s1/fC8H13ClN3OS/h12H/q+1 C1C[C@@H](C[NH+](C1)Cc2c(snn2)Cl)O C01[X(C8H13Cl1N3O1S1)] 75 C01 244 O[C@H]1CCC[NH+](C1)Cc1nnsc1Cl O[C@H]1CCC[NH](C1)C[C]1[N]=NS[C]1Cl O[C@H]1CCC[NH](C[C]2N=NS[C]2Cl)C1 InChIKey=KLXLKDUNKCYGEL-LURJTMIESA-N InChI=1S/C8H13ClN3OS/c9-8-7(10-11-14-8)5-12-3-1-2-6(13)4-12/h6,12-13H,1-5H2/t6-/m0/s1 InChI=1/C8H13ClN3OS/c9-8-7(10-11-14-8)5-12-3-1-2-6(13)4-12/h6,12-13H,1-5H2/t6-/m0/s1 1146.8846620175 -1405.4349338 1-A 4563.9157 61 183 244 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.99327 -92.15795 -20.70138 -15.85975 -15.79562 -15.78009 -11.48943 -11.46868 -11.44783 -11.44222 -11.44051 -11.43947 -11.38615 -11.36787 -10.72613 -9.16686 -8.19565 -8.19177 -8.19170 -6.84888 -6.84750 -6.84579 -1.56034 -1.52054 -1.50019 -1.33648 -1.27120 -1.23398 -1.21008 -1.19994 -1.13495 -1.07615 -1.03178 -0.99050 -0.97563 -0.92708 -0.88406 -0.86820 -0.85703 -0.83476 -0.80735 -0.78979 -0.77670 -0.76553 -0.75124 -0.74117 -0.72944 -0.71971 -0.71776 -0.70526 -0.68133 -0.67251 -0.65873 -0.65185 -0.64098 -0.62114 -0.61118 -0.57709 -0.55224 -0.54016 -0.51138 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.05271 0.01404 0.02836 0.05524 0.05887 0.07176 0.09068 0.10057 0.11286 0.12630 0.13747 0.14829 0.14953 0.16141 0.16827 0.17328 0.18306 0.19224 0.19926 0.21597 0.23215 0.23650 0.25844 0.26970 0.28215 0.29349 0.30298 0.32569 0.33718 0.35978 0.38044 0.38472 0.43327 0.46639 0.48557 0.50484 0.51702 0.53442 0.54666 0.55006 0.56800 0.59955 0.61271 0.64137 0.64853 0.65844 0.66409 0.68900 0.71560 0.72072 0.73276 0.74727 0.76068 0.77322 0.79968 0.80465 0.80533 0.81252 0.81859 0.84655 0.84982 0.86634 0.88402 0.90846 0.91465 0.92508 0.93861 0.95276 0.96047 0.96224 0.96695 0.98469 0.99285 0.99800 1.00286 1.00630 1.01847 1.02476 1.04043 1.05203 1.05921 1.06334 1.07852 1.08347 1.10360 1.12521 1.14400 1.15750 1.17800 1.18408 1.20125 1.21529 1.22550 1.25541 1.27827 1.28211 1.32338 1.33469 1.35848 1.39630 1.43573 1.44449 1.45744 1.48412 1.51283 1.54243 1.57442 1.63842 1.64770 1.66755 1.71834 1.75638 1.79333 1.81537 1.83613 1.84686 1.87683 1.88627 1.91626 1.93243 1.99887 2.00486 2.02342 2.03320 2.03883 2.06070 2.08558 2.09347 2.11443 2.11920 2.12525 2.16483 2.18432 2.19545 2.22297 2.27723 2.28076 2.32542 2.34665 2.38895 2.39772 2.40296 2.46523 2.48015 2.49487 2.51748 2.54781 2.55406 2.58707 2.59180 2.60601 2.62260 2.66290 2.67232 2.69233 2.75599 2.76346 2.77348 2.81461 2.85289 2.89480 2.93120 2.94470 2.97051 3.00977 3.04563 3.16939 3.26352 3.31065 3.93812 4.10540 4.19021 4.25925 4.31262 4.38631 4.48293 4.51916 4.53053 4.64397 4.70058 4.78159 4.81950 4.87325

12.48095 4.5692 0.9437 1.1233 4.7990 |XX|YY|ZZ|XY|XZ|YZ| -54.4885 -94.1465 -89.4567 -8.8787 1.1658 -1.6184

|XX|YY|ZZ|XY|XZ|YZ| 24.8754 -14.7826 -10.0928 -8.8787 1.1658 -1.6184

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 90.4591 25.8978 2.7195 2.8223 -39.5702 3.7766 16.0505 2.3150 7.2771 5.2552

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1.9878 2.5255 2.4445 1.7219 1.7779 1.7671 1.7867 1.7735 17.4179 6.4418 6.5407 6.5176 6.7187 6.7104 6.9672 6.7515 6.9550 7.2764 7.3000 7.3348 8.4407 10.5627 0.2545 2.7157 2.4353 0.7886 5.9135 2.8605 8.2428 0.7110 158.3010 3.6050 0.4334 3.4129 4.2051 0.9934 3.6683 3.7091 14.4064 8.2981 2.1759 11.5445 0.4221 0.2634 1.3735 1.3970 26.6387 4.8671 5.5730 19.2762 101.5440 7.6508 1.3548 7.4193 10.9807 27.5582 21.1373 56.3403 8.2738 1.6341 22.6645 38.6179 19.7859 42.6900 25.1329 17.8369 51.5098 17.3676 4.7040 0.5895 2.7340 3.7547 7.6752 21.9151 16.3735 40.5585 23.3171 191.4474 5.9596 20.4644 2.7302 14.0848 19.9995 16.0534 33.6541 9.4896 20.0834 1.5673 1.3023 16.5395 6.0481 13.1492 0.1431 5.2903 6.4620 77.1788 123.7741 1.7124 0.4706 1.0144 0.8994 0.4201 1.0852 1.2621 0.5125 2.9207 0.3928 0.4697 3.7025 0.1851 3.1177 1.6751 2.9982 2.0094 1.9793 1.2977 2.0010 7.9918 18.2991 3.7151 10.5650 1.6045 1.1624 2.6150 3.9055 1.5666 0.5294 1.1667 3.7011 3.7525 14.1050 3.1140 3.7807 6.5029 0.8503 4.6642 3.3250 4.7790 6.0296 15.3213 9.0688 18.5389 5.7665 6.2165 3.4156 1.2484 2.1719 2.4911 3.1410 16.8577 7.3989 14.8253 15.3294 3.9442 1.9258 9.3483 9.6183 3.3724 12.8812 62.1988 93.5463 55.5091 25.3929 19.7807 111.8930 88.5116 123.0570 12.8958 41.5373 71.8092 22.0292 111.5094 0.7443 0.7390 0.7418 0.5990 0.4941 0.4495 0.6854 0.5050 0.7465 0.7388 0.3882 0.1084 0.4273 0.4377 0.7482 0.1040 0.2962 0.7093 0.4873 0.3804 0.1831 0.3500 0.5150 0.1410 0.6960 0.1491 0.1375 0.4331 0.5199 0.6943 0.7029 0.7040 0.4400 0.6405 0.3950 0.6406 0.7385 0.1846 0.3947 0.7500 0.3029 0.5982 0.6520 0.6743 0.6414 0.3981 0.7472 0.7500 0.5120 0.5633 0.4392 0.6335 0.3449 0.6998 0.7154 0.3021 0.7343 0.4592 0.7197 0.7389 0.7488 0.1494 0.3084 0.1567 0.1934 0.7499 0.2712 0.3034 0.0657 0.1997 0.5910 0.6308 0.6013 0.1318 0.3043 0.8534 0.8499 0.8518 0.7492 0.6614 0.6202 0.8134 0.6711 0.8548 0.8498 0.5593 0.1956 0.5987 0.6089 0.8560 0.1883 0.4570 0.8299 0.6553 0.5512 0.3095 0.5185 0.6799 0.2472 0.8207 0.2595 0.2417 0.6044 0.6842 0.8196 0.8255 0.8263 0.6111 0.7809 0.5664 0.7810 0.8496 0.3117 0.5660 0.8571 0.4650 0.7486 0.7893 0.8055 0.7815 0.5695 0.8553 0.8571 0.6773 0.7207 0.6104 0.7757 0.5129 0.8234 0.8341 0.4641 0.8468 0.6294 0.8370 0.8499 0.8564 0.2600 0.4714 0.2710 0.3241 0.8571 0.4267 0.4655 0.1232 0.3330 0.7430 0.7736 0.7510 0.2329 0.4666

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 6 1 6 7 1 6 6 6 6 16 7 7 17 8 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 14.00307 34.96885 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1550.26276 7228.24938 7764.35235 0.99998 -0.00026 0.00601 0.00059 0.99849 -0.05493 -0.00599 0.05493 0.99847 1 0.05587 0.01198 0.01116 1.16415 0.24968 0.23244 43.61 60.55 100.68 211.17 239.36 274.06 284.63 374.97 409.89 445.51 457.07 519.44 571.76 635.63 681.09 722.01 746.31 766.33 857.95 900.50 1015.92 1075.93 1145.05 1215.06 1311.67 1328.91 1367.49 1406.28 1447.15 1507.50 1529.07 1545.52 1605.58 1653.60 1667.63 1699.73 1719.72 1783.29 1807.79 1841.36 1914.76 1940.94 2009.29 2042.77 2079.46 2103.53 2118.52 2127.34 2185.00 2208.90 2226.37 2244.26 2286.76 2299.03 2311.29 2322.22 2344.84 2356.29 2358.46 2368.22 2386.73 2517.47 4565.75 4629.47 4642.01 4705.88 4707.26 4711.61 4720.55 4730.44 4803.05 4810.86 4815.23 5244.16 5896.52 0.238638 0.251134 0.252078 0.197780 -1405.196296 -1405.183800 -1405.182856 -1405.237154 1.821164D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C1C[C@@H](C[NH+](C1)Cc2c(snn2)Cl)O C42222643 RHF 6-31G(d) (6D,10F) C1 234.046787 |X|Y|Z| 19.163428 24.812219 59.841481

30.529080 12 6 7 16 8 3 1

|36.858105| |12.454164|36.858105| |7.589362|12.492919|36.858105| |6.835728|8.863164|17.475458|0.500000| |6.526344|7.567073|12.474340|0.247334|36.858105| |7.655305|6.496542|7.617532|0.191168|12.698100|53.358707| |7.161983|5.901737|7.085360|0.208596|9.273559|25.615509|0.500000| |12.508442|7.554365|6.492146|0.158333|7.663472|17.202507|0.258631|36.858105| |4.963308|4.379808|4.963581|0.128355|7.677045|17.300978|0.261798|7.615673|36.858105| |4.333848|3.609032|3.870225|0.106317|5.054332|10.564970|0.213659|6.183468|12.701786|36.858105| |3.492540|2.956383|3.070586|0.083864|3.806813|6.995453|0.139071|4.683668|7.384740|14.131423|36.858105| |3.053343|2.573692|2.643959|0.074630|3.074012|5.399376|0.115656|3.753491|4.803660|7.685328|11.159337|388.023441| |3.595913|2.969087|3.105970|0.090798|3.565650|6.515356|0.153268|4.335536|5.340199|8.642361|7.879700|81.588163|53.358707| |4.381291|3.576037|3.850707|0.112350|4.647326|9.373330|0.234210|5.624385|7.775435|13.923239|8.416115|55.714176|20.785587|53.358707| |2.974941|2.617918|2.682464|0.071319|3.303337|5.546586|0.104495|3.885633|5.661129|6.933014|11.190642|45.005230|6.331121|6.618093|448.794386| |5.072255|7.820462|13.698491|0.258202|8.310000|7.108508|0.134670|4.577876|3.990908|3.162664|2.615286|16.133457|3.517120|4.211537|19.049405|73.516695| |17.524188|8.787268|6.765680|0.199371|5.690094|9.345819|0.209441|8.876838|4.605452|4.290529|3.437560|22.361789|5.290886|6.396146|22.744044|8.181077|0.500000| |17.585686|8.801675|5.513229|0.139739|4.894263|7.600860|0.145320|8.976829|4.128054|3.769853|3.202098|20.283798|4.417082|5.132144|22.547695|7.406993|0.304271|0.500000| |8.803161|17.541396|8.920815|0.174399|6.814989|7.735173|0.135525|6.777229|4.158176|3.370572|2.834867|17.261574|3.680865|4.369021|20.909667|12.969802|0.172699|0.213572|0.500000| |8.831255|17.566169|8.854500|0.215631|5.511803|6.637765|0.131342|5.505990|3.549505|3.066482|2.576838|16.461868|3.634139|4.247074|18.424228|12.227632|0.214139|0.210028|0.302949|0.500000| |5.754525|6.820633|8.841256|0.174100|17.614362|12.354237|0.180834|6.985193|7.020726|4.589828|3.643166|20.480661|4.329969|5.444109|26.926021|13.449124|0.132317|0.128966|0.200793|0.139601|0.500000| |4.901715|5.514879|8.840866|0.216999|17.641310|12.325728|0.222749|5.592746|7.169117|4.871246|3.698426|21.492522|4.788060|6.197987|25.735681|13.227792|0.127944|0.107861|0.139836|0.123718|0.300638|0.500000| |8.779632|5.489603|4.875762|0.127891|5.606734|12.350910|0.224545|17.650996|7.149755|7.097336|5.496604|31.728902|7.019751|8.936900|34.624284|6.525994|0.215063|0.212523|0.138850|0.123141|0.143477|0.126384|0.500000| |8.781977|6.810633|5.759217|0.132902|7.034500|12.420616|0.181916|17.605693|7.022225|5.417923|4.411632|24.380985|5.042629|6.250201|32.016164|7.880491|0.173182|0.213872|0.199488|0.139352|0.211634|0.143855|0.300662|0.500000| |4.656436|4.192060|4.508143|0.111700|6.711894|12.311494|0.182568|7.195815|17.645665|8.838801|6.781205|30.692951|5.975658|7.765158|50.369798|6.728508|0.114495|0.112409|0.116973|0.094215|0.200158|0.166620|0.185145|0.219146|0.500000| |4.165860|3.949892|4.782881|0.125909|7.507663|12.407855|0.217558|5.605767|17.611592|8.930185|6.079672|30.455751|6.480562|8.938276|39.905959|7.200685|0.110058|0.097029|0.104354|0.091102|0.188012|0.234076|0.143628|0.147051|0.301551|0.500000| |4.621646|7.031755|9.786697|0.230795|6.042025|5.888053|0.116014|3.970731|3.387734|2.801761|2.356207|14.871483|3.245783|3.809301|17.181446|35.696959|0.120525|0.108927|0.178222|0.199056|0.153771|0.155804|0.091198|0.105809|0.089281|0.094962|0.500000| 1404.425816 -5596.225453 1766.223606 -126.743651 -2552.319682 1146.884745 -1405.434937 2.000719 4037FFFFFFFFFFEB 422B41A1817FFFFF 41BC5D463FFFFFFF 41030CE000000002 C048000000000001 41F90C892B7FFFFF