Version2.4 2021-04-30T00:05:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1c([nH+]n(c1N)[C@@H]2CCS(=O)(=O)C2)C3CCC3 C36916443 RHF 6-31G(d) (6D,7F) CCc1c([nH+]n(c1N)[C@@H]2CCS(=O)(=O)C2)C3CCC3 C01[X(C13H22N3O2S1)] 117 C1 333 CCc1c([nH+]n(c1N)[C@@H]1CCS(=O)(=O)C1)C1CCC1 CCc1c([nH+]n(c1N)[C@@H]1CCS(=O)(=O)C1)C1CCC1 CCc1c(N)n([nH+]c1C2CCC2)[C@@H]3CC[S](=O)(=O)C3 InChIKey=YUKLNAFBQOVIIY-SNVBAGLBSA-O InChI=1S/C13H21N3O2S/c1-2-11-12(9-4-3-5-9)15-16(13(11)14)10-6-7-19(17,18)8-10/h9-10H,2-8,14H2,1H3/p+1/t10-/m1/s1 InChI=1/C13H21N3O2S/c1-2-11-12(9-4-3-5-9)15-16(13(11)14)10-6-7-19(17,18)8-10/h9-10H,2-8,14H2,1H3/p+1/t10-/m1/s1/fC13H22N3O2S/h15H/q+1 CCc1c([nH+]n(c1N)[C@@H]2CCS(=O)(=O)C2)C3CCC3 C01[X(C13H22N3O2S1)] 117 C01 333 CCc1c([nH+]n(c1N)[C@@H]1CCS(=O)(=O)C1)C1CCC1 CC[C]1[C]([N@]([NH][C]1C1CCC1)[C@@H]1CC[S@](=O)([O])C1)N CC[C]1[C](N)N(N[C]1C2CCC2)[C@@H]3CC[S]([O])(=O)C3 InChIKey=RORJFHZQMJRGIT-SNVBAGLBSA-N InChI=1S/C13H22N3O2S/c1-2-11-12(9-4-3-5-9)15-16(13(11)14)10-6-7-19(17,18)8-10/h9-10,15H,2-8,14H2,1H3/t10-/m1/s1 InChI=1/C13H22N3O2S/c1-2-11-12(9-4-3-5-9)15-16(13(11)14)10-6-7-19(17,18)8-10/h9-10,15H,2-8,14H2,1H3/t10-/m1/s1 1745.0329481480 -1215.3713384 1-A 6131.5855 76 257 333 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.31132 -20.68578 -20.68009 -15.82018 -15.80154 -15.74289 -11.49803 -11.46790 -11.45137 -11.41272 -11.40122 -11.39920 -11.37306 -11.37096 -11.36138 -11.34223 -11.34077 -11.32888 -11.32720 -9.28977 -6.97569 -6.97461 -6.97438 -1.59577 -1.58528 -1.47804 -1.40994 -1.34415 -1.27811 -1.25233 -1.23927 -1.17334 -1.15089 -1.12446 -1.06024 -1.02394 -1.01217 -0.99173 -0.98009 -0.94573 -0.94103 -0.90269 -0.87708 -0.86491 -0.83779 -0.83501 -0.82691 -0.81623 -0.80201 -0.78266 -0.77630 -0.75989 -0.74734 -0.74207 -0.73700 -0.71904 -0.71260 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1.5282 1.8849 1.5893 1.4714 1.8229 1.9073 1.7061 2.0549 2.1384 2.0058 2.0529 2.5459 1.8622 2.0400 2.2022 2.0823 1.7921 1.8441 2.8686 1.8600 1.7192 1.6596 1.7147 1.6598 1.7776 1.7754 1.8826 7.2348 9.8227 5.2455 2.5223 6.4387 6.3649 6.5668 6.6039 6.6564 6.8488 6.8275 6.6812 6.7103 6.7266 6.9854 7.0418 7.0887 7.0991 7.1676 7.1946 7.1716 7.2817 7.2922 8.7674 8.9873 9.9418 0.7856 1.8582 0.6223 0.1149 3.1012 2.1635 2.7153 2.7528 6.7586 9.3071 9.9485 5.4268 18.6481 7.6669 9.8863 25.5919 0.4447 5.2475 3.0209 1.4672 17.4152 17.8252 21.6584 11.0033 8.0534 54.8095 238.8926 27.8373 4.8213 44.3959 11.7795 15.6772 50.4781 1.6851 6.1837 7.5224 0.4997 4.0751 2.3662 3.8004 0.9848 0.4015 35.8788 18.9733 3.3742 25.9284 2.2304 7.8442 1.0402 7.8631 5.6287 4.1924 10.7964 6.2894 6.1243 124.2352 15.7680 19.8639 1.8273 38.8587 26.5773 36.8785 2.9280 13.8491 6.9394 37.3807 14.9790 21.0930 37.4759 125.4455 10.4412 123.2510 193.5620 29.3194 10.0456 56.6543 33.4127 49.8608 2.8217 4.6772 3.5637 33.3346 95.0334 68.1986 0.8546 1.2676 4.2943 10.2071 10.9149 14.1756 6.2807 76.2406 185.2507 84.5866 226.9274 31.6983 16.5194 33.1840 12.3131 26.1639 3.8649 6.2611 6.8484 1.5606 0.2821 39.3623 31.4091 22.2733 19.3357 2.6705 41.0103 3.7421 2.2391 0.0559 618.6934 82.3100 64.7298 0.1839 0.7477 0.4255 0.4938 0.2547 1.1892 0.3239 0.8047 0.9918 0.2698 0.7540 1.1921 2.6745 0.8554 0.6651 2.3714 0.9754 1.6093 1.6263 1.2627 0.6186 3.3300 3.0499 2.0547 3.0449 2.0197 4.5461 3.5433 1.7762 1.8378 1.1364 5.0327 1.2695 9.2267 10.0521 10.5240 2.4500 0.7912 0.9528 1.4692 4.4258 10.3857 3.2833 1.6880 14.4751 4.3384 5.3663 11.1008 9.2120 10.5375 6.5521 10.1763 6.6379 3.2546 3.5368 11.0521 4.8353 3.8876 6.0098 4.3501 5.3996 6.2154 9.8954 5.1111 12.5288 9.7996 7.2020 2.1250 2.9500 13.8872 6.4915 2.2100 8.3875 5.8824 7.9296 0.9984 2.4028 0.7329 8.8463 7.9264 3.0131 14.4959 65.8705 14.6057 3.6621 23.1430 24.1691 17.9681 7.9849 3.0043 4.0434 11.5190 8.2552 4.0148 13.2038 29.4666 146.3607 5.1087 130.5289 132.5426 69.5868 37.6336 32.3689 72.6561 141.0299 17.0339 113.0252 88.1433 82.9971 40.3714 73.2596 69.0543 50.9357 63.8754 57.3280 101.5135 48.0110 0.7255 0.7497 0.7486 0.7499 0.7024 0.7250 0.7480 0.7043 0.7471 0.7018 0.4465 0.5803 0.4270 0.6469 0.4148 0.2794 0.2501 0.3121 0.0708 0.2406 0.6885 0.5996 0.7360 0.7495 0.4644 0.6115 0.5765 0.5248 0.2191 0.0948 0.5307 0.3219 0.6776 0.1485 0.0806 0.0575 0.1690 0.5107 0.2234 0.0496 0.0566 0.2720 0.7266 0.7490 0.7461 0.0831 0.6608 0.6718 0.1830 0.1246 0.2124 0.3111 0.7209 0.7181 0.1343 0.1954 0.4352 0.3398 0.7000 0.7081 0.6590 0.6455 0.7458 0.6199 0.7242 0.7179 0.5197 0.6656 0.6730 0.5579 0.7348 0.7336 0.4997 0.4682 0.7461 0.5548 0.4311 0.7495 0.6017 0.3269 0.5659 0.5929 0.4980 0.6306 0.7301 0.7456 0.7167 0.7320 0.7103 0.4611 0.7399 0.2225 0.2428 0.6353 0.5239 0.7229 0.0279 0.7360 0.1722 0.1732 0.7398 0.6143 0.6994 0.0519 0.1055 0.2904 0.5508 0.1774 0.5590 0.7500 0.7440 0.2262 0.7497 0.6872 0.3678 0.1276 0.7479 0.8409 0.8569 0.8562 0.8571 0.8252 0.8406 0.8559 0.8265 0.8553 0.8248 0.6173 0.7344 0.5985 0.7856 0.5864 0.4368 0.4002 0.4757 0.1323 0.3878 0.8155 0.7497 0.8479 0.8568 0.6342 0.7589 0.7314 0.6884 0.3595 0.1732 0.6934 0.4870 0.8078 0.2586 0.1491 0.1088 0.2892 0.6761 0.3652 0.0946 0.1071 0.4277 0.8417 0.8565 0.8546 0.1535 0.7958 0.8037 0.3094 0.2216 0.3504 0.4745 0.8378 0.8359 0.2369 0.3269 0.6065 0.5072 0.8235 0.8291 0.7945 0.7846 0.8544 0.7654 0.8401 0.8358 0.6840 0.7992 0.8045 0.7162 0.8471 0.8464 0.6664 0.6378 0.8546 0.7136 0.6024 0.8568 0.7514 0.4927 0.7228 0.7444 0.6649 0.7734 0.8440 0.8543 0.8349 0.8453 0.8306 0.6312 0.8505 0.3639 0.3908 0.7770 0.6876 0.8391 0.0542 0.8479 0.2937 0.2953 0.8504 0.7611 0.8231 0.0987 0.1908 0.4500 0.7104 0.3013 0.7172 0.8571 0.8532 0.3689 0.8570 0.8146 0.5378 0.2263 0.8558 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 6 6 6 6 7 1 7 6 7 6 1 6 6 16 8 8 6 6 6 6 6 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 14.00307 1.00783 14.00307 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 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 3694.69362 7449.36845 9925.57101 0.99978 -0.01712 0.01234 0.01702 0.99982 0.00816 -0.01248 -0.00795 0.99989 1 0.02344 0.01163 0.00873 0.48847 0.24227 0.18183 24.62 50.98 64.27 81.90 115.36 139.14 187.01 211.76 246.48 265.86 280.16 314.10 347.07 381.78 416.50 437.94 450.21 502.05 520.99 543.18 636.06 660.96 674.23 716.27 799.48 844.46 855.42 900.82 949.24 971.13 1009.25 1051.63 1094.73 1136.77 1148.25 1177.98 1189.91 1215.82 1244.81 1251.83 1341.43 1384.80 1417.28 1429.39 1459.09 1487.68 1494.01 1500.38 1536.81 1554.46 1581.80 1618.50 1632.58 1659.40 1706.09 1742.12 1762.74 1801.49 1813.14 1842.91 1864.96 1905.85 1913.88 1934.10 1955.47 1990.51 1996.48 2010.22 2024.57 2047.27 2051.47 2057.15 2058.34 2069.00 2082.41 2133.35 2144.70 2148.88 2182.39 2241.21 2259.38 2298.08 2310.95 2316.12 2343.52 2350.55 2350.66 2358.39 2364.99 2375.74 2394.44 2463.32 2537.93 2552.91 2654.43 4617.07 4620.83 4659.78 4665.06 4685.30 4688.21 4696.45 4702.73 4708.97 4716.23 4721.55 4734.61 4748.21 4751.24 4770.09 4775.40 4799.10 4806.21 4813.13 5319.91 5485.20 5631.53 0.379601 0.397689 0.398633 0.331558 -1214.991738 -1214.973649 -1214.972705 -1215.039780 2.249707D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCc1c([nH+]n(c1N)[C@@H]2CCS(=O)(=O)C2)C3CCC3 C36916443 RHF 6-31G(d) (6D,10F) C1 284.143274 |X|Y|Z| 61.935576 42.839196 21.454866 38.468250 14 6 7 16 11 2 1 |36.858105| |12.420973|36.858105| |7.474992|12.630187|36.858105| |5.400181|7.308200|13.728772|36.858105| |4.204921|5.187773|8.648405|14.371461|53.358707| |3.493806|4.112838|5.968926|8.978143|25.773761|0.500000| |4.241810|5.165798|8.551160|8.672177|19.080128|0.257847|53.358707| |5.591641|7.338990|13.644574|8.622462|11.929073|0.169735|19.387757|36.858105| |5.128317|6.049180|7.674230|5.379169|7.465604|0.121512|10.996833|14.035111|53.358707| |3.311724|3.755336|5.205349|5.318007|10.502607|0.198791|17.738046|7.509123|8.643924|36.858105| |3.326420|3.683337|4.852692|4.539709|7.890331|0.144718|12.793033|7.330126|10.223130|17.684231|0.500000| |2.738973|3.161122|4.130421|4.359976|8.138066|0.171214|10.328538|5.302822|6.424555|12.155984|0.241556|36.858105| |2.340687|2.607634|3.268474|3.565249|6.418446|0.147630|7.081780|3.890637|4.796499|7.518795|0.165194|12.404642|36.858105| |2.492990|2.712884|3.449234|3.965623|7.393758|0.186126|7.394864|3.951602|4.652738|7.208878|0.150909|7.306655|10.716802|388.023441| |2.642693|2.943265|3.811633|4.764170|9.245688|0.281217|7.759576|4.110145|4.576729|6.199700|0.128448|6.335187|7.328942|93.404639|73.516695| |2.175100|2.301367|2.801074|3.144600|5.392592|0.129023|5.372334|3.122041|3.825352|4.920538|0.115840|4.935456|7.080045|95.151940|13.580760|73.516695| |3.000004|3.212812|4.226391|4.581538|8.687553|0.187536|10.387570|5.275251|6.230915|12.334903|0.247565|7.509842|7.348226|75.883342|13.074007|12.633694|36.858105| |4.675857|5.823242|7.308758|12.738831|10.500775|0.187753|7.154287|5.174814|5.203321|3.871999|0.093945|3.432986|3.004537|24.094643|7.475024|5.001526|3.604685|36.858105| |3.778607|4.808039|5.395622|7.270701|7.524016|0.144165|5.697139|4.149810|4.443840|3.275495|0.080626|3.123820|2.753024|20.980327|6.472626|4.420641|2.987192|12.248307|36.858105| |3.153032|3.660889|4.077640|5.431806|6.329551|0.132569|4.808881|3.358720|3.708150|2.928166|0.071774|2.814053|2.610170|20.649313|6.515723|4.470508|2.824323|8.861497|12.348975|36.858105| |3.489527|3.974332|4.792973|7.178501|8.567952|0.186628|5.932674|3.959520|4.208591|3.532824|0.084346|3.250179|3.024508|25.408212|8.369504|5.384253|3.518800|12.299543|8.816971|12.340305|36.858105| |17.565702|8.763445|6.746813|5.581223|5.840028|0.100750|5.585985|5.020467|5.970935|3.230848|0.088155|2.663498|2.325909|18.140492|4.868456|3.986282|3.045069|5.146048|3.935620|3.403653|3.875045|0.500000| |17.548423|8.733033|6.745865|4.850455|5.540391|0.094290|5.947179|5.883103|8.040088|3.503107|0.101046|2.822067|2.403398|18.134190|4.675123|3.970196|3.172416|4.012001|3.266133|2.792112|3.139307|0.302197|0.500000| |17.575136|8.797569|5.477515|4.269594|4.680714|0.081863|4.707911|4.369273|5.731773|2.810888|0.078932|2.400217|2.078152|15.545335|4.104155|3.441400|2.566034|3.940882|3.392935|2.867617|3.052248|0.301578|0.301707|0.500000| |8.840750|17.582721|8.978882|6.906353|6.482628|0.108788|6.007086|5.588739|6.284069|3.305864|0.088162|2.898110|2.439591|18.097172|5.020652|3.867971|2.891505|6.516586|5.760840|4.164816|4.276691|0.210578|0.172601|0.213054|0.500000| |8.822585|17.526212|8.946022|5.646130|6.067716|0.100640|6.433253|6.806911|8.761430|3.583494|0.100505|3.096495|2.523291|18.048357|4.802033|3.844890|2.988764|4.581300|4.125177|3.178438|3.347260|0.172697|0.208627|0.213551|0.306772|0.500000| |4.060916|4.728929|5.789846|4.529132|6.636478|0.113152|9.808298|9.370345|26.018766|6.632841|0.238112|5.227777|3.772683|24.568584|5.876718|5.048697|4.548621|3.357974|2.972925|2.513989|2.814489|0.099157|0.126372|0.096958|0.106981|0.142714|0.500000| |5.832565|6.764824|7.138081|4.823261|6.218345|0.103405|8.052929|9.521357|26.012208|4.773711|0.150606|3.820582|2.982879|20.711835|5.163958|4.371654|3.724548|3.611707|3.143856|2.606575|2.888345|0.129575|0.192496|0.135673|0.138168|0.221450|0.318799|0.500000| |2.803738|3.344969|4.424585|4.857750|9.131580|0.194688|10.363823|5.390758|6.173899|8.749446|0.180338|17.624764|8.845139|44.619645|11.614043|7.723446|5.940842|3.842766|3.604852|3.178516|3.617465|0.075707|0.078345|0.068387|0.086913|0.090779|0.135187|0.104401|0.500000| |2.589216|2.974882|3.731451|3.735049|6.420889|0.129407|8.249910|4.819331|6.377058|8.681395|0.227101|17.614421|8.796829|38.161407|8.309347|7.257499|5.743115|2.996517|2.790106|2.495039|2.797439|0.068806|0.074798|0.063885|0.075460|0.083316|0.154150|0.106632|0.303440|0.500000| |2.154914|2.414089|2.966487|3.278887|5.706924|0.133490|5.925112|3.393645|4.175348|5.520698|0.126618|8.659291|17.621449|57.243294|12.084089|10.889560|5.345450|2.867137|2.715325|2.606402|2.947928|0.059590|0.060660|0.053725|0.063890|0.065097|0.090586|0.073872|0.221748|0.194530|0.500000| |2.175930|2.376571|2.901111|3.067008|5.276948|0.116814|5.965809|3.464312|4.473376|6.331951|0.156592|8.653686|17.599183|57.728012|9.687127|12.089067|6.557291|2.613272|2.398167|2.284336|2.616064|0.059872|0.062808|0.054085|0.061459|0.064474|0.099206|0.078033|0.173631|0.217640|0.299961|0.500000| |2.731244|2.851938|3.574514|3.706276|6.452632|0.135563|7.754085|4.430920|5.682052|8.746922|0.229027|6.232757|6.535670|57.637912|9.715318|12.172252|17.606140|3.017519|2.561331|2.437000|2.947751|0.076474|0.081586|0.065894|0.071232|0.075015|0.118393|0.096157|0.134471|0.147531|0.133775|0.188005|0.500000| |3.293406|3.433093|4.536133|5.037335|9.262376|0.196126|9.990172|5.367793|6.119301|8.586053|0.191723|5.550681|5.343220|56.785600|12.127190|10.882194|17.627975|3.975492|3.145160|3.012908|3.895973|0.095478|0.096683|0.077079|0.085607|0.086157|0.117469|0.103789|0.135271|0.124195|0.118901|0.133922|0.300731|0.500000| |5.433041|6.292661|6.796031|9.080549|7.975887|0.142754|6.098337|4.698036|4.941245|3.403831|0.085427|2.972775|2.633048|21.087202|6.257200|4.509423|3.230299|17.594445|8.756847|7.230864|8.772379|0.178417|0.122992|0.127305|0.205292|0.131292|0.087337|0.098322|0.089720|0.073659|0.069470|0.065052|0.077070|0.100478|0.500000| |3.884093|4.986742|5.013357|5.893545|6.100339|0.114434|4.981528|3.817713|4.241056|2.907355|0.073536|2.772374|2.437399|18.210389|5.406603|3.903702|2.635117|8.420511|17.606553|8.403322|6.138184|0.110265|0.091104|0.100167|0.179611|0.120982|0.078682|0.085787|0.087474|0.070500|0.066717|0.059986|0.064024|0.076725|0.214352|0.500000| |3.437119|4.455951|5.241001|6.912607|7.938196|0.154818|6.072644|4.286185|4.585792|3.514579|0.085403|3.494104|3.027583|22.332258|6.964822|4.619269|3.110053|8.667248|17.570383|8.700353|7.101009|0.096387|0.084976|0.085795|0.140770|0.111338|0.087095|0.088717|0.116608|0.086399|0.084117|0.072150|0.073667|0.088362|0.173319|0.300095|0.500000| |3.098188|3.469136|3.659547|4.579263|5.267865|0.108123|4.183744|3.004053|3.397789|2.582950|0.064559|2.455826|2.294727|18.136324|5.526611|4.017857|2.520033|7.113381|8.700299|17.591319|8.695621|0.094416|0.075418|0.079855|0.111424|0.083567|0.063761|0.067403|0.075437|0.061380|0.063360|0.056741|0.061437|0.075264|0.193335|0.211584|0.172993|0.500000| |2.698995|3.108860|3.462459|4.437664|5.564328|0.120868|4.354202|2.986292|3.366075|2.746304|0.067242|2.730216|2.584442|20.179898|6.406215|4.412616|2.660777|6.165056|8.457049|17.621385|8.455819|0.079552|0.067720|0.069000|0.096151|0.077315|0.064577|0.065479|0.086303|0.067456|0.073255|0.062722|0.064255|0.077338|0.143128|0.179743|0.213027|0.300670|0.500000| 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