Version2.4 2021-04-30T10:52:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(n(n1)c2nnnn2c3ccccc3)C)N C40516632 RHF 6-31G(d) (6D,7F) Cc1c(c(n(n1)c2nnnn2c3ccccc3)C)N C01[X(C12H13N7)] 90 C1 311 Cc1nn(c(c1N)C)c1nnnn1c1ccccc1 Cc1nn(c(c1N)C)c1nnnn1c1ccccc1 Cc1nn(c(C)c1N)c2nnnn2c3ccccc3 InChIKey=PQTYSXHSNAWXGZ-UHFFFAOYSA-N InChI=1S/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 InChI=1/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 Cc1c(c(n(n1)c2nnnn2c3ccccc3)C)N C01[X(C12H13N7)] 90 C01 311 Cc1nn(c(c1N)C)c1nnnn1c1ccccc1 C[C]1[C]([C]([N][N@@]1[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][CH]1)C)N C[C]1[N]N([C](C)[C]1N)[C]2[N][N][N]N2[C]3[CH][CH][CH][CH][CH]3 InChIKey=PQTYSXHSNAWXGZ-UHFFFAOYSA-N InChI=1S/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 InChI=1/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 1407.0498087062 -843.0415767 1-A 4917.2740 67 244 311 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.67382 -15.66285 -15.64716 -15.63574 -15.59156 -15.58605 -15.56365 -11.36836 -11.29505 -11.29300 -11.26750 -11.25472 -11.25130 -11.24894 -11.24703 -11.24596 -11.24502 -11.24069 -11.22289 -1.51449 -1.40762 -1.27958 -1.22879 -1.20235 -1.16676 -1.13501 -1.06871 -1.03766 -1.03514 -0.98445 -0.96845 -0.90329 -0.89148 -0.84838 -0.83869 -0.79218 -0.77813 -0.74390 -0.71346 -0.70237 -0.68749 -0.68117 -0.65058 -0.64401 -0.62927 -0.62717 -0.60546 -0.60067 -0.58779 -0.58222 -0.56449 -0.56080 -0.55745 -0.53259 -0.52729 -0.52534 -0.51649 -0.47209 -0.46408 -0.45604 -0.44495 -0.43439 -0.41355 -0.35736 -0.34793 -0.34717 -0.33507 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11545 0.13057 0.13784 0.18463 0.21007 0.22583 0.23132 0.23654 0.26670 0.27408 0.28395 0.29470 0.30023 0.31355 0.31546 0.32067 0.32766 0.33534 0.34327 0.35381 0.35982 0.39257 0.39787 0.41104 0.42042 0.43767 0.46510 0.46729 0.48221 0.49681 0.50540 0.51316 0.52718 0.54709 0.55708 0.58079 0.61108 0.64270 0.67387 0.69569 0.71514 0.71753 0.72338 0.72716 0.74236 0.75473 0.76540 0.77014 0.77344 0.79477 0.80063 0.80596 0.80977 0.81497 0.82446 0.82555 0.83019 0.83469 0.84253 0.85211 0.86624 0.87534 0.88830 0.90535 0.91396 0.92240 0.93396 0.95070 0.95567 0.96591 0.98084 0.98916 1.00255 1.01497 1.01889 1.04005 1.04667 1.07068 1.08101 1.08269 1.08783 1.10271 1.10769 1.11081 1.11663 1.13065 1.13838 1.14394 1.16182 1.16311 1.16876 1.17254 1.18376 1.19365 1.20119 1.20574 1.20920 1.21700 1.21936 1.22561 1.23008 1.23989 1.24425 1.27359 1.28362 1.29552 1.33026 1.33814 1.35588 1.35800 1.40488 1.41117 1.42571 1.43930 1.45667 1.46775 1.51012 1.51950 1.52558 1.55981 1.58777 1.61545 1.62745 1.63096 1.64576 1.68627 1.69218 1.69377 1.70962 1.72491 1.72924 1.74401 1.74875 1.76208 1.77548 1.78093 1.81265 1.82023 1.82707 1.89408 1.90794 1.93510 1.98005 2.00525 2.04132 2.05206 2.06125 2.07373 2.10523 2.10725 2.12660 2.15255 2.17922 2.19616 2.22634 2.22659 2.24871 2.25808 2.26814 2.28116 2.29488 2.30659 2.31339 2.38379 2.40199 2.41190 2.42839 2.44189 2.45474 2.46074 2.47477 2.48053 2.50735 2.52099 2.52879 2.53147 2.55183 2.56011 2.58781 2.60570 2.61083 2.61880 2.63214 2.63755 2.65901 2.67391 2.68658 2.70735 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255.12324 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 18.7700 28.7658 49.6100 69.9404 89.3221 112.9284 126.4070 148.2970 166.9391 187.7733 248.4708 267.6594 298.3239 314.1669 332.9941 346.1805 384.3824 426.9694 457.5623 480.3610 493.8776 599.3227 613.0984 664.2655 677.6711 697.8427 762.1844 766.6991 767.1985 785.9047 796.7408 834.7284 849.3318 862.0847 887.6984 947.1065 1043.3546 1091.9993 1093.8143 1099.2512 1110.8938 1127.0082 1128.2460 1134.8200 1142.7811 1169.2672 1171.7412 1179.7299 1181.2452 1215.2286 1259.0666 1283.1164 1295.4091 1325.2413 1332.6579 1338.4473 1377.3044 1423.1579 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0.0626 0.0422 0.0229 0.1455 0.1333 0.2073 0.2513 0.2988 0.3951 0.4194 0.7167 0.3606 1.0487 0.7264 0.7605 0.9392 1.1713 1.6825 1.7518 1.6888 1.0290 0.9143 2.3125 4.1396 1.2972 0.9845 0.8022 1.2917 0.6601 0.9078 1.4454 4.2708 0.9729 3.8560 1.5790 1.3592 3.4105 1.4785 1.2214 1.2083 1.8851 1.7900 2.1386 5.8867 5.7697 1.1325 1.5813 4.0562 1.6924 6.5837 7.3821 1.7166 6.8337 2.0761 1.9416 4.9806 2.3219 1.6591 2.3562 2.6115 1.6617 3.7893 5.2779 8.3661 13.9257 11.4516 9.2706 7.0149 6.4296 3.8078 6.3405 6.3744 6.9767 7.0755 7.1304 7.1313 7.2560 7.3331 7.3987 7.4605 7.4913 8.6767 9.4810 2.5394 1.8430 5.1325 24.6317 2.3404 2.1913 9.9654 3.0499 4.0141 0.7629 2.2157 11.0309 1.9311 1.1865 0.6998 2.8570 1.1609 2.2920 0.0843 1.2488 0.7180 2.7536 4.1335 10.2371 0.9026 4.3365 20.2282 30.7851 7.4569 5.7669 0.6779 49.7702 72.1528 37.4984 131.6556 0.0169 4.7040 10.2877 3.5597 0.0319 48.9525 6.0057 3.8530 2.7623 7.0320 1.2397 0.2056 4.6805 0.9629 5.0803 64.8447 35.0225 0.4432 0.5946 5.3759 3.3679 34.3682 33.5982 1.8955 71.7902 4.5601 3.1527 9.8914 31.1590 3.7052 2.8607 16.6523 8.3803 45.1949 14.9533 66.7765 85.2443 362.8053 12.0396 93.8197 113.1041 48.8196 23.5582 17.2177 18.6377 19.3485 13.8905 11.8468 0.0475 8.5036 32.5926 14.4388 3.7289 4.1114 10.3330 2.9659 7.6865 1.9039 6.5435 0.1729 1.9134 0.6008 1.4765 0.2789 0.7310 2.8771 1.1643 0.2659 0.7577 3.2662 1.2439 2.2022 4.8799 0.3124 2.5585 0.7219 3.0189 9.5753 2.6281 3.5021 4.2726 2.8062 0.9036 1.9331 9.2928 0.9031 3.1025 3.5618 0.2515 0.9527 2.8486 1.8818 5.6465 26.4857 0.3021 11.5069 3.7280 3.7269 0.9344 1.8875 1.0989 1.3906 2.2052 2.5429 3.7491 12.9801 11.6914 4.0195 2.0958 2.5076 0.9755 7.6740 6.4111 1.2831 43.3110 3.6900 10.9315 11.4846 2.0937 11.5584 10.1868 9.0315 19.4359 47.1369 4.9459 6.1632 28.6945 104.2847 11.8887 61.4001 41.7357 6.8367 131.5522 131.3600 85.2932 64.1730 59.4375 61.3164 43.2763 110.2987 63.6810 92.9257 179.5408 139.9850 73.2237 0.7499 0.7266 0.6559 0.7480 0.6769 0.6678 0.6247 0.7061 0.7382 0.7495 0.6340 0.7457 0.7499 0.3120 0.7201 0.7184 0.6416 0.2230 0.4835 0.3760 0.7311 0.1616 0.4101 0.4807 0.7347 0.6218 0.5170 0.3629 0.1942 0.1133 0.0777 0.3791 0.6274 0.5272 0.4639 0.6642 0.7303 0.6033 0.1072 0.2690 0.0373 0.3499 0.3111 0.6775 0.1236 0.7071 0.7346 0.7493 0.7173 0.7437 0.6613 0.4223 0.5776 0.7027 0.7028 0.5276 0.3161 0.5031 0.3847 0.2802 0.2241 0.7123 0.5247 0.6705 0.7496 0.7467 0.6561 0.7414 0.5616 0.2390 0.3056 0.2134 0.2352 0.6423 0.2639 0.5884 0.4816 0.0325 0.0085 0.7344 0.7418 0.7477 0.7316 0.7496 0.7495 0.4010 0.1068 0.1296 0.1212 0.7427 0.8571 0.8417 0.7922 0.8559 0.8073 0.8008 0.7690 0.8278 0.8494 0.8568 0.7760 0.8543 0.8571 0.4756 0.8373 0.8361 0.7817 0.3646 0.6519 0.5465 0.8447 0.2782 0.5817 0.6493 0.8470 0.7668 0.6816 0.5326 0.3252 0.2035 0.1441 0.5497 0.7711 0.6904 0.6338 0.7982 0.8442 0.7526 0.1937 0.4239 0.0719 0.5185 0.4746 0.8077 0.2201 0.8284 0.8470 0.8567 0.8354 0.8530 0.7961 0.5939 0.7322 0.8254 0.8254 0.6908 0.4804 0.6694 0.5557 0.4378 0.3661 0.8320 0.6883 0.8027 0.8569 0.8550 0.7923 0.8515 0.7193 0.3857 0.4681 0.3518 0.3809 0.7822 0.4176 0.7409 0.6501 0.0629 0.0169 0.8469 0.8518 0.8556 0.8450 0.8569 0.8568 0.5724 0.1930 0.2295 0.2162 0.8524 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 6 6 6 6 7 7 6 7 7 7 7 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 3150.71713 5796.09810 8079.29024 0.99986 -0.01567 0.00593 0.01574 0.99981 -0.01139 -0.00576 0.01148 0.99992 1 0.02749 0.01494 0.01072 0.57280 0.31137 0.22338 27.01 41.39 71.38 100.63 128.51 162.48 181.87 213.37 240.19 270.16 357.49 385.10 429.22 452.02 479.10 498.08 553.04 614.31 658.33 691.13 710.58 862.29 882.11 955.73 975.02 1004.04 1096.61 1103.11 1103.83 1130.74 1146.33 1200.99 1222.00 1240.35 1277.20 1362.67 1501.15 1571.14 1573.75 1581.58 1598.33 1621.51 1623.29 1632.75 1644.21 1682.31 1685.87 1697.37 1699.55 1748.44 1811.52 1846.12 1863.80 1906.73 1917.40 1925.73 1981.63 2047.61 2119.18 2166.97 2237.49 2261.26 2308.78 2325.62 2334.82 2335.04 2339.40 2340.74 2354.33 2396.50 2439.19 2462.60 2554.83 2586.94 2603.77 2607.32 2650.10 4634.44 4649.33 4717.13 4747.16 4763.61 4765.11 4842.01 4859.47 4873.68 4887.22 4897.59 5389.66 5513.04 0.270690 0.286627 0.287571 0.224709 -842.770886 -842.754950 -842.754005 -842.816868 2.108435D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1c(c(n(n1)c2nnnn2c3ccccc3)C)N C40516632 RHF 6-31G(d) (6D,10F) C1 255.123244 |X|Y|Z| 39.556189 54.887568 18.436351 34.207484 16 6 7 10 6 |36.858105| |12.740180|36.858105| |7.277682|13.331200|36.858105| |5.181309|8.581475|14.021868|36.858105| |5.362623|9.029936|8.773578|13.928525|53.358707| |7.817118|14.759019|8.488307|8.428057|19.111670|53.358707| |3.995896|5.589330|5.418180|7.726975|18.847384|10.982909|36.858105| |3.257605|4.298431|4.492424|6.364296|10.943620|7.354287|14.733874|53.358707| |2.792761|3.474846|3.480365|4.471014|7.546697|5.885800|9.087748|19.386555|53.358707| |2.897902|3.547627|3.372731|4.154652|7.444473|6.240429|8.880938|12.138417|20.811859|53.358707| |3.601255|4.608913|4.174260|5.188988|10.734058|8.957311|14.251072|12.114801|12.417467|19.314536|53.358707| |3.724884|4.465165|3.786011|4.287734|8.281486|8.533790|7.490933|7.300279|7.550735|10.803648|18.140458|36.858105| |3.774815|4.422547|3.782566|4.148724|7.453071|7.839666|5.873540|5.988711|5.941683|7.564947|10.657107|13.782034|36.858105| |3.487261|3.757282|3.183545|3.308561|5.543526|6.156599|4.168875|4.561455|4.588860|5.624851|7.016513|7.984034|13.767226|36.858105| |3.217528|3.336697|2.801172|2.876125|4.785154|5.418833|3.654951|4.116290|4.235902|5.216876|6.198559|6.916667|7.937350|13.745591|36.858105| |3.181065|3.351530|2.801834|2.921933|4.984848|5.626707|3.965420|4.481902|4.724289|6.003815|7.031750|7.984999|6.867134|7.935570|13.751208|36.858105| |3.400224|3.803778|3.187315|3.455057|6.243427|6.837542|5.345184|5.813096|6.242840|8.564965|10.712106|13.787338|7.909195|6.865188|7.935453|13.759398|36.858105| |3.723382|5.153734|7.368073|12.737801|10.225519|7.023118|6.205485|8.635031|6.076571|5.276496|5.976823|3.554546|3.454410|2.809289|2.463438|2.500586|2.923885|36.858105| |6.088461|7.571385|13.454981|7.572823|7.270018|7.224078|3.903556|4.735655|3.836612|3.693308|4.345818|2.968805|3.018031|2.656210|2.373505|2.348767|2.589682|5.899885|53.358707| |17.564391|8.923206|6.446249|4.638729|6.260777|8.262783|3.528282|3.985783|3.462022|3.593954|4.396695|3.388594|3.600947|3.416055|3.090949|2.948881|3.068940|3.487466|8.186580|0.500000| |17.607912|8.966536|5.479958|4.408250|6.715326|10.175433|3.904902|4.294440|3.786457|4.031801|5.039344|4.017863|4.021555|3.835243|3.657986|3.645692|3.812515|3.278465|6.213452|0.300020|0.500000| |17.575150|8.934398|6.511970|4.659310|6.246891|8.212551|3.541832|4.093699|3.515658|3.579672|4.305432|3.186047|3.151455|2.931372|2.769618|2.789034|2.981238|3.502695|8.337069|0.302969|0.299615|0.500000| |3.760585|4.566269|4.113596|4.632493|8.029815|7.782789|6.106226|6.273328|5.985505|7.162093|9.785895|8.929743|17.735848|8.894642|5.639795|4.950504|5.639871|3.904481|4.447965|0.102011|0.106314|0.087175|0.500000| |3.296391|3.472578|3.012801|3.076142|4.917293|5.385603|3.588779|4.037477|4.013873|4.729917|5.684772|5.669214|8.938562|17.725909|8.907182|5.643658|4.948612|2.655152|3.510917|0.093000|0.098750|0.077241|0.214710|0.500000| |2.917314|2.928114|2.489975|2.514355|4.044003|4.559240|3.036435|3.516849|3.609310|4.308727|4.931343|4.974927|5.647388|8.916731|17.721169|8.917664|5.646126|2.184538|2.943404|0.079248|0.092053|0.070755|0.124032|0.214815|0.500000| |2.869794|2.946586|2.491309|2.569836|4.263188|4.783954|3.363676|3.940659|4.177402|5.140768|5.699413|5.670109|4.949707|5.643560|8.909375|17.726920|8.937283|2.231500|2.898961|0.073926|0.091614|0.071515|0.107495|0.124065|0.214825|0.500000| |3.172792|3.545488|3.024642|3.301222|5.877701|6.265584|5.175973|5.937843|6.571757|8.880953|9.879710|8.946272|5.643806|4.950213|5.636452|8.879452|17.744772|2.839907|3.372841|0.078478|0.097960|0.079465|0.124369|0.107489|0.123941|0.214256|0.500000| |3.358601|4.479226|5.873636|8.893139|8.854683|6.283086|6.010366|9.508342|6.519456|5.368720|5.798565|3.362598|3.146720|2.584758|2.321156|2.405607|2.839361|17.609093|6.672070|0.085798|0.083882|0.090053|0.095627|0.067179|0.057317|0.060328|0.078605|0.500000| |3.328954|4.453746|5.737877|8.888885|9.182678|6.364543|6.281521|8.994285|6.549702|5.657975|6.273363|3.695094|3.667071|2.935638|2.529269|2.540606|2.970979|17.586590|6.419327|0.088389|0.083519|0.085410|0.119089|0.077505|0.062100|0.062501|0.079201|0.303386|0.500000| |3.571638|4.693802|7.006334|9.026793|7.656978|5.948268|4.638417|6.353474|4.855507|4.331024|4.834617|3.025704|3.013158|2.533132|2.233547|2.239803|2.551748|17.595745|9.090124|0.095540|0.085774|0.095329|0.094219|0.067753|0.055848|0.056085|0.068714|0.300006|0.300815|0.500000| |5.116517|6.070988|9.392021|6.550553|6.446209|6.252812|3.598475|4.411787|3.632857|3.507393|4.085666|2.819095|2.943477|2.609022|2.300774|2.239577|2.441700|5.646097|25.920156|0.151175|0.111169|0.137420|0.090376|0.071661|0.058579|0.056305|0.064299|0.126114|0.132223|0.188388|0.500000| |4.936303|5.933626|9.400482|6.735795|6.487354|6.194929|3.654620|4.625306|3.740742|3.529490|4.048149|2.714919|2.703142|2.384531|2.162570|2.168373|2.401300|5.925661|25.937034|0.131264|0.108397|0.145738|0.080530|0.064025|0.054937|0.055166|0.064881|0.144811|0.127170|0.196135|0.325372|0.500000| 841.977158 -4782.291016 1803.581389 -113.359032 -2250.091502 1407.049910 -843.041592 2.001264 407500000000000F 42CD463E4F6FEFFD 425BF6AE25ABE16C 410C950000000003 BC01B578C0000000 42903444EC6FE7FF