Version2.4 2021-04-27T06:04:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCC[C@@H](N1c2nnc(s2)N)C C12410088 RHF 6-31G(d) (6D,7F) C[C@@H]1CCC[C@@H](N1c2nnc(s2)N)C C01[X(C9H16N4S1)] 84 C1 246 C[C@@H]1CCC[C@@H](N1c1nnc(s1)N)C C[C@@H]1CCC[C@@H](N1c1nnc(s1)N)C C[C@@H]1CCC[C@H](C)N1c2sc(N)nn2 InChIKey=DJQXUFKAVNHPLD-KNVOCYPGSA-N InChI=1S/C9H16N4S/c1-6-4-3-5-7(2)13(6)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3,(H2,10,11)/t6-,7+ InChI=1/C9H16N4S/c1-6-4-3-5-7(2)13(6)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3,(H2,10,11)/t6-,7+/f/h10H2 C[C@@H]1CCC[C@@H](N1c2nnc(s2)N)C C01[X(C9H16N4S1)] 84 C01 246 C[C@@H]1CCC[C@@H](N1c1nnc(s1)N)C C[C@@H]1CCC[C@@H](N1c1nnc(s1)N)C C[C@@H]1CCC[C@H](C)N1c2sc(N)nn2 InChIKey=DJQXUFKAVNHPLD-KNVOCYPGSA-N InChI=1S/C9H16N4S/c1-6-4-3-5-7(2)13(6)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3,(H2,10,11)/t6-,7+ InChI=1/C9H16N4S/c1-6-4-3-5-7(2)13(6)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3,(H2,10,11)/t6-,7+/f/h10H2 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73.9934 16.3406 52.1922 53.0070 39.0010 2.8480 0.3947 1.9509 0.0300 0.1026 0.3089 1.8160 1.0486 0.5424 1.2586 0.5579 1.8712 0.7514 0.3707 3.0875 1.7964 0.3377 7.0466 1.6793 3.4184 2.0460 2.1339 1.3091 7.4010 3.0945 7.3164 6.7741 10.7409 0.6806 2.2716 0.9681 1.1331 2.0344 0.5325 10.1166 0.6929 5.2001 1.7605 2.7446 12.0499 2.7134 3.9004 9.0275 12.5637 2.3054 13.0463 6.8200 6.3099 1.8584 8.5957 0.4672 3.7799 0.4590 7.0389 2.5007 6.3459 1.8670 0.7690 9.2988 7.1380 23.7674 13.0949 0.8156 10.9780 16.1019 18.8500 59.2962 28.4840 1.9052 79.4652 86.7366 14.9312 58.7440 28.2186 187.6622 207.4277 51.6878 42.1014 70.7180 108.0013 27.5825 60.0650 152.6576 70.0920 0.7500 0.7465 0.7498 0.7029 0.4463 0.6688 0.2235 0.5440 0.5081 0.7274 0.6666 0.3434 0.7193 0.7007 0.2269 0.7500 0.6680 0.0832 0.7035 0.0391 0.7427 0.7244 0.7490 0.1225 0.6646 0.0669 0.7463 0.2098 0.7494 0.7500 0.1490 0.7194 0.7498 0.4149 0.7375 0.7492 0.7500 0.7498 0.7483 0.7498 0.7495 0.5957 0.4662 0.1396 0.7500 0.7499 0.6094 0.7346 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12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 12.00000 14.00307 14.00307 12.00000 31.97207 14.00307 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 1414.36139 4458.68277 5096.80409 1.00000 0.00292 0.00071 -0.00292 0.99999 0.00315 -0.00070 -0.00315 0.99999 1 0.06124 0.01943 0.01699 1.27601 0.40477 0.35409 81.49 82.42 120.51 221.06 222.31 315.68 342.50 391.68 394.34 428.64 439.70 520.15 544.42 603.94 643.35 658.86 682.40 688.36 776.99 837.67 897.85 927.50 1049.29 1070.80 1104.16 1137.41 1183.29 1263.87 1333.41 1360.90 1394.50 1451.49 1506.65 1512.90 1541.22 1626.47 1656.80 1704.69 1736.08 1745.41 1785.17 1819.60 1858.47 1873.12 1916.21 1968.57 1984.92 2038.19 2115.55 2123.41 2127.85 2141.47 2190.92 2215.75 2225.37 2244.59 2253.74 2267.98 2338.24 2346.40 2358.27 2361.42 2373.88 2378.71 2381.01 2487.12 2556.86 2622.11 4552.83 4560.41 4592.21 4601.57 4603.47 4624.36 4625.42 4655.97 4660.39 4672.56 4712.19 4713.24 4740.35 4742.57 5446.30 5602.57 0.274978 0.287901 0.288845 0.235536 -965.123420 -965.110498 -965.109553 -965.162863 1.788026D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@@H]1CCC[C@@H](N1c2nnc(s2)N)C C12410088 RHF 6-31G(d) (6D,10F) C1 212.109568 |X|Y|Z| 26.360630 48.203759 17.088607 27.898517 11 6 7 16 7 3 1 |36.858105| |12.471892|36.858105| |8.907256|17.471786|0.500000| |7.615328|12.464084|0.246985|36.858105| |4.922676|7.527331|0.190091|12.503000|36.858105| |4.411917|6.526026|0.160333|7.647390|12.502973|36.858105| |4.972039|7.671815|0.193583|6.525552|7.526633|12.463444|36.858105| |4.597717|6.965250|0.208982|5.769004|6.839945|8.890517|17.473524|0.500000| |7.657861|12.856344|0.251405|7.752123|6.560910|7.752976|12.859976|0.251355|53.358707| |6.720675|7.943666|0.194764|5.119561|4.481001|5.119405|7.943242|0.194735|18.492048|36.858105| |5.525485|6.291738|0.183674|4.267375|3.896302|4.275846|6.318856|0.184552|10.892778|15.066816|53.358707| |4.387446|4.477932|0.127350|3.325925|3.056882|3.333281|4.495917|0.127898|7.271067|8.609402|18.946142|53.358707| |4.259901|4.138004|0.110488|3.169151|2.872259|3.170945|4.142084|0.110594|6.892514|8.000164|11.777497|20.327056|36.858105| |5.234745|5.082276|0.122951|3.866300|3.394130|3.857165|5.061856|0.122569|9.427642|10.843914|10.233368|10.204200|10.962795|388.023441| |3.401911|3.223055|0.086687|2.604403|2.385118|2.597622|3.210342|0.086363|5.084358|5.094954|7.380395|11.119406|13.880815|49.597013|53.358707| |3.831977|4.972824|0.127750|4.412720|4.922899|7.616576|12.471445|0.247390|10.429083|6.721043|7.569454|6.017255|4.268943|36.921728|4.590071|36.858105| |17.552811|8.800802|0.173642|6.831966|4.549765|4.251136|4.626905|0.113341|9.520836|6.132054|6.502325|5.451556|4.143682|39.343090|4.604836|3.755983|0.500000| |17.596272|8.723611|0.214247|5.503835|4.053996|3.820892|4.540196|0.120790|9.218275|7.309308|8.824042|7.221240|5.079891|41.340476|5.411463|3.675059|0.300636|0.500000| |17.557741|8.876019|0.212845|7.109242|4.620776|3.891080|4.123619|0.109743|7.591300|4.936088|5.993552|4.967275|3.503145|28.797119|3.978347|3.234895|0.301022|0.302863|0.500000| |7.075477|8.897254|0.174433|17.517247|8.863380|6.868275|5.724514|0.133017|9.494981|4.782024|5.244463|4.245907|3.088230|27.963295|3.501675|4.235447|0.208879|0.142123|0.179567|0.500000| |7.023174|8.906111|0.216508|17.537200|8.825578|5.535125|4.885036|0.129021|7.647907|4.213696|5.064097|4.075915|2.836369|23.598075|3.244192|3.559692|0.169148|0.143665|0.217200|0.302391|0.500000| |4.092599|5.486304|0.139960|8.825121|17.539431|8.825561|5.486110|0.139920|6.681871|3.619988|4.349557|3.554663|2.493759|20.799386|2.887406|4.093070|0.109182|0.094867|0.110834|0.214871|0.210504|0.500000| |4.519989|6.760273|0.201116|8.860539|17.504421|8.860501|6.759537|0.200993|7.788201|4.217124|5.308065|4.146405|2.781175|22.300781|3.154164|4.519227|0.111115|0.107632|0.121243|0.173772|0.215105|0.303106|0.500000| |4.234101|5.724938|0.133066|6.868848|8.864146|17.517022|8.897073|0.174429|9.495897|4.781838|5.253302|4.254517|3.089931|27.891265|3.492301|7.079363|0.120367|0.101143|0.103192|0.202496|0.140181|0.214899|0.173779|0.500000| |3.559263|4.885209|0.129077|5.535021|8.825290|17.536554|8.905443|0.216524|7.648459|4.213450|5.077106|4.088409|2.838537|23.527293|3.232018|7.022004|0.095137|0.088563|0.089713|0.140171|0.123596|0.210518|0.215093|0.302385|0.500000| |3.058882|2.942144|0.081183|2.402036|2.231289|2.412539|2.961496|0.081724|4.542783|4.420259|6.815654|10.524959|9.628739|37.750314|25.954073|3.102800|0.082840|0.098882|0.074571|0.065129|0.061720|0.055312|0.061092|0.065413|0.062118|0.500000| |3.090257|2.955693|0.078346|2.454435|2.270291|2.502945|3.041355|0.080451|4.719246|4.522492|6.185571|8.292883|9.437931|46.601559|26.006300|3.297433|0.087502|0.097029|0.074211|0.068364|0.062171|0.056656|0.060710|0.069791|0.063950|0.318400|0.500000| |3.234550|4.123359|0.109746|3.890998|4.619892|7.109194|8.873634|0.212749|7.593110|4.935843|6.026218|5.002494|3.509988|28.607245|3.943811|17.557347|0.087744|0.085961|0.078514|0.103210|0.089707|0.110829|0.121184|0.179674|0.217115|0.075691|0.079264|0.500000| |3.675317|4.540982|0.120822|3.821520|4.054274|5.504797|8.725720|0.214293|9.223573|7.310908|8.907370|7.306052|5.096279|40.913698|5.345203|17.595168|0.098918|0.102378|0.085974|0.101170|0.088573|0.094877|0.107622|0.142173|0.143663|0.100904|0.105979|0.302851|0.500000| |3.757223|4.629773|0.113407|4.253768|4.551335|6.833846|8.802140|0.173647|9.530748|6.134677|6.534896|5.486534|4.152484|38.998782|4.565780|17.552314|0.107208|0.098940|0.087775|0.120465|0.095184|0.109221|0.111127|0.209040|0.169104|0.083965|0.093580|0.300992|0.300557|0.500000| 964.704689 -4429.024860 1524.449862 -104.117570 -2043.987880 1078.589475 -965.398405 2.000719 4037FFFFFFFFFFEE 41FCC7DA9FFFFFF8 41902856CE98B3A2 40DD1F0000000002 C045000000000000 41D13F739FFFFFFF