Version2.4 2021-04-29T22:12:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #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)Nc1ccccc1Br)Sc2nnc(s2)N C22737501 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1ccccc1Br)Sc2nnc(s2)N C01[X(C11H11Br1N4O1S2)] 84 C1 330 O=C([C@H](Sc1nnc(s1)N)C)Nc1ccccc1Br O=C([C@H](Sc1nnc(s1)N)C)Nc1ccccc1Br C[C@@H](Sc1sc(N)nn1)C(=O)Nc2ccccc2Br InChIKey=QXSAVKLGILYCLR-ZCFIWIBFSA-N InChI=1S/C11H11BrN4OS2/c1-6(18-11-16-15-10(13)19-11)9(17)14-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,15)(H,14,17)/t6-/m1/s1 InChI=1/C11H11BrN4OS2/c1-6(18-11-16-15-10(13)19-11)9(17)14-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,15)(H,14,17)/t6-/m1/s1/f/h14H,13H2 C[C@H](C(=O)Nc1ccccc1Br)Sc2nnc(s2)N C01[X(C11H11Br1N4O1S2)] 84 C01 330 O=C([C@H](Sc1nnc(s1)N)C)Nc1ccccc1Br O=C([C@H](Sc1nnc(s1)N)C)N[C]1[CH][CH][CH][CH][C]1Br C[C@@H](Sc1sc(N)nn1)C(=O)N[C]2[CH][CH][CH][CH][C]2Br InChIKey=QXSAVKLGILYCLR-ZCFIWIBFSA-N InChI=1S/C11H11BrN4OS2/c1-6(18-11-16-15-10(13)19-11)9(17)14-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,15)(H,14,17)/t6-/m1/s1 InChI=1/C11H11BrN4OS2/c1-6(18-11-16-15-10(13)19-11)9(17)14-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,15)(H,14,17)/t6-/m1/s1/f/h14H,13H2 1994.4658319255 -4080.5027213 1-A 10838.2232 90 240 330 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08005 -91.99823 -91.97295 -64.49124 -58.63047 -58.62873 -58.62847 -20.54922 -15.61930 -15.60580 -15.60173 -15.59034 -11.37490 -11.35761 -11.34175 -11.30949 -11.30450 -11.28928 -11.25558 -11.24662 -11.24194 -11.23854 -11.23144 -9.73918 -9.01046 -8.98263 -7.48810 -7.47982 -7.47937 -6.69283 -6.69199 -6.68992 -6.66550 -6.66380 -6.66181 -3.22700 -3.22308 -3.22263 -3.21294 -3.21292 -1.41948 -1.38032 -1.28063 -1.25776 -1.17290 -1.14074 -1.09148 -1.07529 -1.06693 -1.03176 -0.98052 -0.97280 -0.90882 -0.86060 -0.82795 -0.82284 -0.79784 -0.77722 -0.73555 -0.71477 -0.71200 -0.68162 -0.66892 -0.64832 -0.63065 -0.62439 -0.62222 -0.61723 -0.60193 -0.59390 -0.57595 -0.56393 -0.54631 -0.54369 -0.53587 -0.52605 -0.51248 -0.49805 -0.47271 -0.45624 -0.44807 -0.44472 -0.43607 -0.42890 -0.42793 -0.42065 -0.39745 -0.34248 -0.32756 -0.32014 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11715 0.12600 0.12632 0.13269 0.15836 0.17050 0.20165 0.21069 0.21895 0.23354 0.23529 0.25681 0.27262 0.27557 0.28986 0.29709 0.31682 0.31828 0.32554 0.33363 0.35177 0.35653 0.36270 0.37413 0.38995 0.40569 0.41911 0.43672 0.44205 0.45529 0.46722 0.47348 0.49381 0.49890 0.50683 0.51777 0.53544 0.57063 0.57141 0.58816 0.59860 0.60623 0.62287 0.63643 0.64965 0.65464 0.66183 0.68247 0.68957 0.70090 0.70822 0.70947 0.72272 0.73864 0.74918 0.76630 0.77247 0.77328 0.79459 0.80595 0.80748 0.81460 0.82231 0.83011 0.83577 0.84285 0.85295 0.85526 0.89163 0.90172 0.90869 0.91998 0.92624 0.93428 0.94002 0.94675 0.95429 0.97022 0.97458 0.98496 0.99570 1.02180 1.02439 1.03194 1.04018 1.05401 1.07050 1.07355 1.08343 1.09331 1.10975 1.11275 1.12692 1.13081 1.13611 1.14275 1.14616 1.15122 1.16335 1.17296 1.17705 1.18391 1.19770 1.20019 1.20706 1.22898 1.23218 1.23452 1.23637 1.24803 1.26140 1.27938 1.29087 1.29590 1.30069 1.31340 1.32446 1.34395 1.35039 1.36332 1.38458 1.40475 1.41728 1.46781 1.48461 1.49605 1.51258 1.52739 1.54795 1.55653 1.58556 1.61067 1.63141 1.66586 1.68040 1.69098 1.69766 1.71080 1.71587 1.74657 1.76567 1.78017 1.79391 1.80072 1.82797 1.83929 1.84836 1.87035 1.89044 1.92289 1.93510 1.99113 2.01566 2.06162 2.06659 2.07436 2.10218 2.11191 2.11837 2.12979 2.14172 2.16925 2.17952 2.20726 2.22841 2.25171 2.25816 2.27199 2.29151 2.32494 2.35306 2.37666 2.38249 2.39359 2.43468 2.43828 2.44590 2.46452 2.49262 2.52283 2.53818 2.55493 2.57488 2.58169 2.62192 2.62678 2.63343 2.64272 2.67173 2.68570 2.68611 2.70568 2.72505 2.74683 2.77132 2.81022 2.81224 2.85369 2.89061 2.90983 2.93956 2.94924 2.97782 2.99840 3.02970 3.06423 3.07437 3.09558 3.10708 3.11175 3.13911 3.14422 3.20645 3.32168 3.37592 3.41565 3.42631 3.49030 3.69709 3.81020 4.15767 4.25286 4.29423 4.36697 4.50125 4.51723 4.52273 4.53279 4.57723 4.61306 4.64127 4.68456 4.72096 4.74068 4.75564 4.85835 5.00369 5.14614 9.28904 74.91076 11.89917 0.7029 1.5699 -1.7998 2.4896 |XX|YY|ZZ|XY|XZ|YZ| -101.3398 -143.2391 -136.7439 9.6990 -10.8064 -2.9423 |XX|YY|ZZ|XY|XZ|YZ| 25.7678 -16.1315 -9.6363 9.6990 -10.8064 -2.9423 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 11.6368 93.9357 11.3827 -19.1272 63.3403 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1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 31.97207 12.00000 14.00307 14.00307 12.00000 31.97207 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3646.9494 17535.0845 20010.9055 0.99964 0.02660 0.00305 -0.02656 0.99958 -0.01190 -0.00337 0.01181 0.99992 1 0.02375 0.00494 0.00433 0.49486 0.10292 0.09019 7.19 21.98 47.72 54.62 83.82 130.92 155.84 204.18 223.05 247.29 324.05 350.96 375.98 396.76 419.87 437.35 476.64 497.89 555.44 584.39 626.42 640.18 692.20 713.47 861.30 882.42 898.33 899.95 931.23 979.60 1028.08 1058.16 1098.69 1115.19 1148.35 1182.52 1199.63 1215.35 1242.40 1326.36 1447.18 1461.28 1568.98 1575.81 1605.76 1640.19 1661.89 1666.89 1694.08 1706.38 1734.96 1748.00 1791.20 1853.78 1865.75 1900.77 1985.46 2056.18 2066.08 2113.61 2181.24 2243.61 2309.67 2354.65 2358.27 2360.90 2460.98 2487.41 2526.58 2577.10 2588.45 2627.18 2830.99 4626.69 4734.14 4765.99 4789.89 4852.33 4876.87 4901.17 4993.13 5447.17 5589.03 5602.12 0.233656 0.251442 0.252386 0.181868 -4080.269065 -4080.251280 -4080.250335 -4080.320853 2.365185D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE C[C@H](C(=O)Nc1ccccc1Br)Sc2nnc(s2)N C22737501 RHF 6-31G(d) (6D,10F) C1 357.955766 |X|Y|Z| 93.660556 40.291463 21.048166 42.986096 15 6 7 16 10 3 2 |36.858105| |12.443035|36.858105| |8.847694|17.654373|0.500000| |7.610732|12.496261|0.244336|36.858105| |6.219099|8.026084|0.163531|15.910543|73.516695| |5.676920|7.882527|0.211587|14.011170|14.902419|53.358707| |4.133301|5.033174|0.135948|7.647231|11.549656|18.474659|36.858105| |3.617683|4.218452|0.108430|6.312796|11.746983|10.542708|13.664673|36.858105| |2.889403|3.237212|0.085477|4.332697|8.032298|6.982887|7.905985|13.777913|36.858105| |2.612306|2.897962|0.079215|3.670273|6.429154|6.163312|6.793200|7.905587|13.767519|36.858105| |2.783824|3.121154|0.088102|3.881538|6.392764|7.021151|7.854154|6.875254|7.992207|13.788755|36.858105| |3.420469|3.976467|0.114132|5.128670|7.864844|10.742384|13.657418|7.980573|6.945370|7.964292|13.786233|36.858105| |3.367280|3.857102|0.120460|4.329559|6.340022|8.406209|6.607581|4.569875|4.096568|4.611754|6.742245|9.983108|2539.412838| |6.798139|10.395039|0.222540|7.078587|11.425252|6.851068|3.791513|3.470863|2.782026|2.475612|2.581230|3.104600|101.261501|388.023441| |5.545817|6.942927|0.197955|4.716771|7.366861|5.337187|3.071410|2.754152|2.304083|2.128711|2.262339|2.685149|93.910044|76.937350|36.858105| |5.592893|6.513812|0.214548|4.372733|6.573564|5.259890|3.019185|2.636229|2.226242|2.097802|2.272618|2.716025|99.696706|49.976618|15.052134|53.358707| |4.085355|4.435328|0.140538|3.331680|5.202104|4.167180|2.512479|2.229691|1.932897|1.845800|1.994083|2.326267|86.594233|34.571989|8.612650|18.899986|53.358707| |3.517968|3.836848|0.114954|3.009584|4.861436|3.718163|2.290383|2.079869|1.817441|1.725383|1.837647|2.111037|76.563166|32.952741|8.018323|11.780305|20.392337|36.858105| |3.768066|4.292298|0.120206|3.390169|5.641664|3.999961|2.451376|2.271416|1.961018|1.823752|1.910796|2.195028|76.331543|44.527723|10.872872|10.213056|10.178264|10.908666|388.023441| |2.836734|3.008715|0.089079|2.474199|4.067768|3.117112|1.973560|1.812537|1.611330|1.541766|1.635327|1.847368|67.132780|24.909451|5.107834|7.375424|11.106488|13.896657|49.681615|53.358707| |17.537184|8.830169|0.212094|6.921751|9.874578|8.053342|4.390935|3.735400|3.005791|2.761751|2.992929|3.716321|126.774254|36.025310|4.400145|6.355193|4.907043|3.079688|22.553470|3.474423|0.500000| |17.605621|8.811157|0.173513|6.973134|11.890365|6.816993|3.879808|3.598766|2.886370|2.554761|2.646413|3.165606|101.465281|45.163094|4.828744|6.206258|4.786424|3.171612|25.072581|3.557156|0.300242|0.500000| |17.618066|8.835661|0.214018|5.530167|8.392153|6.098010|3.421499|3.023203|2.494885|2.297629|2.454939|2.955421|102.943162|45.132737|6.181600|9.073727|6.564071|4.031782|29.538324|4.356922|0.301315|0.299716|0.500000| |5.619686|7.725254|0.249139|9.485496|10.874152|26.090604|9.367636|5.755582|4.287971|4.060218|4.880958|7.546632|258.548687|34.240550|4.070126|5.742062|4.530070|2.890932|21.367642|3.283609|0.167824|0.129600|0.128520|0.500000| |3.847008|4.484855|0.109754|6.973315|15.426764|9.629105|8.942003|17.838001|8.935848|5.643401|4.962565|5.674262|129.311906|27.153025|2.901011|3.687665|3.095910|2.143327|17.024592|2.531147|0.106753|0.110346|0.088235|0.144328|0.500000| |2.634106|2.899181|0.075672|3.772494|7.309481|5.665890|5.645284|8.982966|17.723617|8.920833|5.667931|4.990040|113.226449|18.360005|2.138762|2.786908|2.441113|1.704647|13.175956|2.071172|0.075145|0.074551|0.063795|0.098242|0.216895|0.500000| |2.283731|2.491811|0.068270|3.048365|5.405044|4.909720|4.911634|5.627841|8.886657|17.732928|8.932701|5.659645|130.774192|15.498307|1.903119|2.555289|2.278865|1.575146|11.793410|1.934657|0.066795|0.062433|0.056612|0.092081|0.124050|0.213902|0.500000| |2.498398|2.757907|0.079125|3.272512|5.371574|5.714550|5.623436|4.956318|5.662401|8.903546|17.754841|8.968389|224.437102|16.450702|2.082582|2.879985|2.566304|1.736650|12.663026|2.123123|0.074795|0.065648|0.062352|0.115849|0.107740|0.124214|0.214370|0.500000| |2.698059|2.830842|0.085183|2.344582|3.825142|3.006314|1.913658|1.746300|1.561120|1.506784|1.608455|1.813835|67.012758|22.340791|4.420876|6.796510|10.487937|9.629716|37.731448|25.955192|0.068739|0.068440|0.084620|0.065315|0.049342|0.040839|0.038669|0.042899|0.500000| |2.571736|2.766862|0.081176|2.332779|3.877479|2.949541|1.889407|1.749838|1.564566|1.496727|1.579548|1.771240|63.807757|23.312038|4.536625|6.188194|8.295581|9.437757|46.679183|26.002067|0.064521|0.066665|0.078785|0.062922|0.049925|0.041213|0.038463|0.041892|0.318400|0.500000| 4078.829433 -13704.389344 3783.946034 -235.567581 -6077.181458 1994.465975 -4082.715483 2.000953 4037FFFFFFFFFFED 432ECE5C78A05602 42B5E8143F05ED84 41060C8000000000 B7A16C2614EA0800 428AC78F9B8E0002