Version2.0
2020-08-10T08:13:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
06-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(c(c1)n2c(c(cn2)C(=O)[C@@H](C#N)c3ccccn3)n4cccc4)F C49458284
RHF
6-31G(d)
(6D,7F)
c1ccc(c(c1)n2c(c(cn2)C(=O)[C@@H](C#N)c3ccccn3)n4cccc4)F
C01[X(C21H14F1N5O1)]
120
C1
448
N#C[C@H](C(=O)c1cnn(c1n1cccc1)c1ccccc1F)c1ccccn1
N#C[C@H](C(=O)c1cnn(c1n1cccc1)c1ccccc1F)c1ccccn1
Fc1ccccc1n2ncc(C(=O)[C@@H](C#N)c3ccccn3)c2n4cccc4
InChIKey=PBMGHOJYOQTHQM-HNNXBMFYSA-N
InChI=1S/C21H14FN5O/c22-17-7-1-2-9-19(17)27-21(26-11-5-6-12-26)16(14-25-27)20(28)15(13-23)18-8-3-4-10-24-18/h1-12,14-15H/t15-/m0/s1
InChI=1/C21H14FN5O/c22-17-7-1-2-9-19(17)27-21(26-11-5-6-12-26)16(14-25-27)20(28)15(13-23)18-8-3-4-10-24-18/h1-12,14-15H/t15-/m0/s1
c1ccc(c(c1)n2c(c(cn2)C(=O)[C@@H](C#N)c3ccccn3)n4cccc4)F
C01[X(C21H14F1N5O1)]
120
C01
448
N#C[C@H](C(=O)c1cnn(c1n1cccc1)c1ccccc1F)c1ccccn1
N#C[C@H](C(=O)[C]1[CH][N][N@]([C]1N1C=[CH][CH]=C1)[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][CH][CH][N]1
F[C]1[CH][CH][CH][CH][C]1N2[N][CH][C]([C]2n3cccc3)C(=O)[C@@H](C#N)[C]4[CH][CH][CH][CH][N]4
InChIKey=PBMGHOJYOQTHQM-HNNXBMFYSA-N
InChI=1S/C21H14FN5O/c22-17-7-1-2-9-19(17)27-21(26-11-5-6-12-26)16(14-25-27)20(28)15(13-23)18-8-3-4-10-24-18/h1-12,14-15H/t15-/m0/s1
InChI=1/C21H14FN5O/c22-17-7-1-2-9-19(17)27-21(26-11-5-6-12-26)16(14-25-27)20(28)15(13-23)18-8-3-4-10-24-18/h1-12,14-15H/t15-/m0/s1
2418.6256234098
-1249.8703659
1-A
11997.3407
96
352
448
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.09788 0.10913 0.11470 0.12754 0.13086 0.15978 0.18865 0.20546 0.21863 0.22376 0.24175 0.24582 0.25312 0.26238 0.27726 0.28405 0.28918 0.29667 0.30821 0.31295 0.31408 0.31609 0.31823 0.32117 0.32152 0.33641 0.34696 0.34807 0.35745 0.37441 0.38581 0.40202 0.41204 0.41467 0.42487 0.44685 0.45418 0.46934 0.47184 0.48067 0.49451 0.49630 0.50280 0.50688 0.51870 0.53752 0.54008 0.55669 0.56315 0.57504 0.59396 0.62804 0.63619 0.64288 0.67143 0.67928 0.69357 0.71106 0.71351 0.71668 0.72342 0.72694 0.74059 0.74302 0.75303 0.75855 0.76763 0.77467 0.77953 0.78078 0.78454 0.79044 0.79599 0.80147 0.80613 0.81125 0.81561 0.81903 0.82317 0.82587 0.82911 0.83335 0.83612 0.84611 0.84902 0.85880 0.86665 0.87140 0.87568 0.88210 0.88665 0.89074 0.89582 0.90413 0.91327 0.92345 0.92957 0.93474 0.95039 0.96060 0.97061 0.97896 0.99230 1.00636 1.01265 1.02901 1.04130 1.04797 1.06296 1.06429 1.07403 1.07886 1.08146 1.08673 1.09040 1.09349 1.09832 1.10259 1.10696 1.11264 1.11344 1.12161 1.12898 1.13614 1.14407 1.14959 1.15788 1.16363 1.16778 1.17172 1.18004 1.18247 1.18872 1.19350 1.19541 1.20024 1.20803 1.21449 1.22569 1.24352 1.24762 1.26671 1.26951 1.28574 1.30487 1.30996 1.32335 1.32983 1.34194 1.34958 1.36112 1.39583 1.40349 1.41364 1.42901 1.44208 1.44465 1.45565 1.46025 1.47207 1.48042 1.48422 1.52037 1.52884 1.53669 1.54747 1.56075 1.58378 1.60148 1.62058 1.63057 1.63111 1.64783 1.65823 1.66819 1.67471 1.68521 1.69448 1.69895 1.70940 1.72651 1.72734 1.73296 1.73396 1.74307 1.74847 1.75603 1.75783 1.76606 1.78462 1.78865 1.79662 1.80326 1.81137 1.81879 1.82863 1.83117 1.84832 1.90662 1.91609 1.93728 1.95753 1.96624 1.97301 1.98724 2.00835 2.01104 2.04478 2.05648 2.06807 2.08751 2.09640 2.11162 2.11892 2.12661 2.12949 2.15034 2.15784 2.16837 2.17527 2.18651 2.21021 2.22036 2.24029 2.24570 2.25502 2.25728 2.26133 2.27271 2.27702 2.29688 2.29843 2.30519 2.31927 2.33906 2.34698 2.36669 2.37502 2.39341 2.40691 2.41156 2.41643 2.42174 2.43288 2.44431 2.46435 2.47137 2.48655 2.49070 2.50131 2.50766 2.51783 2.52478 2.52879 2.53620 2.55618 2.55972 2.57739 2.59020 2.59875 2.60595 2.61065 2.62728 2.64556 2.64924 2.65384 2.66201 2.66573 2.67402 2.67986 2.69531 2.69964 2.72384 2.75499 2.77093 2.77281 2.80928 2.83829 2.85785 2.87903 2.88479 2.89550 2.90686 2.91652 2.92735 2.94094 2.97384 2.99949 3.01920 3.03335 3.03431 3.03779 3.05840 3.06482 3.07127 3.07558 3.08843 3.09958 3.11296 3.12702 3.13586 3.14615 3.16581 3.18043 3.18707 3.22036 3.24478 3.24806 3.27047 3.29575 3.35588 3.38472 3.42554 3.43830 3.47011 3.47913 3.51215 3.51675 3.59972 3.67680 3.68618 3.71598 3.82748 3.82943 4.33846 4.43165 4.48612 4.49664 4.50387 4.50677 4.52487 4.55247 4.55957 4.57544 4.58056 4.61380 4.62156 4.67696 4.68665 4.73848 4.74901 4.78097 4.81381 4.85547 4.90757 4.91998 4.97208 5.05970 5.10961 5.16798 5.25670 6.23422
11.02705
1.7432 2.6370 -3.2801
4.5554
|XX|YY|ZZ|XY|XZ|YZ|
-112.5389 -170.0400 -159.4004 -4.8817 3.2345 5.5171
|XX|YY|ZZ|XY|XZ|YZ|
34.7875 -22.7135 -12.0740 -4.8817 3.2345 5.5171
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
12.9210 36.1660 -19.4110 8.1495 61.5060 -23.1887 31.8312 35.2044 -15.7604 -23.8096
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-10250.6393 -2230.7182 -1222.7326 -533.0335 95.4987 -9.4651 51.9255 84.7705 34.0128 -2689.5904 -2182.3143 -650.1508 19.5183 121.7143 -65.8661
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371.11824
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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
14.0766 15.8815 27.4936 31.2742 44.4232 46.4167 59.7955 76.4734 99.7573 114.2530 125.7776 156.0529 170.1776 182.2880 197.5460 232.3281 284.1029 288.6471 330.4778 342.9054 373.5922 431.5957 451.5199 460.6002 475.5457 489.9600 511.7706 554.9201 560.3012 577.3081 600.8556 607.8798 640.4109 667.3540 674.4444 681.2404 709.8706 731.7426 757.3223 768.1764 817.2471 820.8858 826.2355 837.5293 844.6866 861.3743 863.9515 896.3005 910.9333 949.3539 952.5387 979.1149 988.5062 991.2956 1008.0728 1016.1361 1018.3922 1047.9782 1079.3813 1080.7453 1086.5806 1098.0592 1105.8434 1119.3632 1119.9261 1133.2932 1136.0034 1154.5258 1161.2062 1188.1285 1198.1825 1208.8587 1212.8824 1214.1031 1234.8059 1249.3557 1320.4043 1326.1196 1331.4430 1352.2828 1366.7672 1393.4646 1397.6630 1413.4855 1415.6583 1421.9638 1446.2645 1453.1994 1474.9905 1542.9434 1563.6686 1582.8057 1606.7990 1631.3269 1653.8615 1660.6902 1689.9072 1717.7551 1747.3348 1756.2855 1788.8086 1800.0428 1806.3130 1820.2224 1993.3851 2613.7746 3280.5831 3370.1740 3376.7170 3379.8938 3389.8739 3399.3679 3401.9369 3408.0421 3408.0852 3425.5986 3439.7118 3441.5286 3473.5586 3481.4834
6.6220 6.4313 5.5554 6.1677 5.6603 8.6196 5.2566 4.0685 6.3927 9.3760 6.2720 6.7527 6.9391 6.7718 6.7180 5.8954 6.5307 7.4008 8.9915 5.6870 6.5972 5.9590 6.7989 3.4938 8.3819 5.8596 7.9744 4.4503 3.8399 5.6751 4.9830 7.3650 3.9286 3.0162 4.9572 6.5937 6.1613 6.2418 6.3246 7.7374 1.9739 1.8860 5.8074 1.2207 1.7848 1.4561 2.1221 5.8070 5.4200 5.9368 4.5227 1.4426 3.4190 1.4676 1.4011 1.3444 1.4624 5.5863 1.6676 2.8758 2.4875 5.9538 1.5136 1.4577 1.9953 2.1866 1.3478 2.3556 2.5102 3.1344 1.6152 1.8925 1.7439 1.9357 1.8195 1.9957 1.3804 1.5101 2.1941 2.0096 2.7229 3.5308 2.0567 1.6633 2.0250 1.7525 2.3596 3.1615 1.4443 3.5962 3.7037 7.4464 2.1421 2.5695 3.3255 2.2674 3.5439 6.2922 5.1105 6.0988 6.2093 6.7892 5.3449 6.6770 12.4518 12.7009 1.0838 1.0887 1.0885 1.0922 1.0926 1.0967 1.0962 1.0978 1.0978 1.0915 1.0969 1.0981 1.1021 1.1040
0.0008 0.0010 0.0025 0.0036 0.0066 0.0109 0.0111 0.0140 0.0375 0.0721 0.0585 0.0969 0.1184 0.1326 0.1545 0.1875 0.3106 0.3633 0.5786 0.3940 0.5425 0.6540 0.8167 0.4367 1.1168 0.8288 1.2306 0.8074 0.7103 1.1144 1.0599 1.6035 0.9493 0.7914 1.3286 1.8029 1.8293 1.9691 2.1372 2.6901 0.7767 0.7488 2.3358 0.5045 0.7503 0.6366 0.9332 2.7486 2.6499 3.1525 2.4178 0.8148 1.9684 0.8497 0.8389 0.8179 0.8936 3.6148 1.1447 1.9790 1.7304 4.2296 1.0906 1.0761 1.4745 1.6547 1.0248 1.8499 1.9942 2.6070 1.3662 1.6294 1.5115 1.6811 1.6346 1.8353 1.4179 1.5646 2.2916 2.1652 2.9969 4.0394 2.3672 1.9579 2.3911 2.0878 2.9079 3.9336 1.8514 5.0442 5.3354 10.9913 3.2584 4.0289 5.3592 3.6843 5.9629 10.9389 9.1931 11.0836 11.7064 12.9609 10.2748 13.0340 29.1517 51.1235 6.8721 7.2857 7.3125 7.3511 7.3976 7.4666 7.4746 7.5123 7.5130 7.5468 7.6467 7.6630 7.8346 7.8838
0.5448 0.8865 1.4269 3.0159 0.3357 0.9645 0.0016 0.6583 0.2412 4.5179 1.3690 2.5574 9.1325 2.8660 1.1013 0.7025 1.2989 1.5010 8.4102 2.9630 3.5264 1.8213 3.2092 5.1320 0.9014 18.7854 1.4371 0.1997 5.8136 3.0710 5.0690 5.7176 1.6839 1.8176 48.2196 4.3954 8.5494 3.4386 17.4553 4.1298 3.8921 17.9626 15.9396 69.5993 21.1812 90.8392 63.3457 31.5342 48.3526 0.9505 18.4542 0.9765 20.2005 3.4312 4.0335 0.8304 2.7183 106.3582 1.0151 8.2451 13.3255 8.1416 1.7264 0.8107 0.9478 1.9633 0.2711 11.7097 75.9938 19.2264 11.2222 8.8044 8.4641 30.0112 8.3828 18.0376 1.1327 2.0848 15.8074 7.1193 14.2424 19.1635 12.9114 3.1722 50.3280 8.9067 57.8070 100.8791 9.5603 11.9086 8.6254 222.5514 31.8255 28.2418 16.8901 36.0932 160.7516 222.9714 112.2172 339.9777 34.5209 23.9511 54.2561 0.7672 258.2855 11.9443 4.0006 10.3328 1.5088 20.0531 13.7546 29.1066 8.6882 6.6383 2.0911 7.1582 5.4215 6.4795 1.0362 0.9535
0.8931 2.1803 6.5618 5.5228 3.4144 0.6054 6.6949 4.1733 3.8672 1.9317 0.9893 0.8964 1.0926 1.8565 1.4404 3.1557 1.7800 4.3603 3.5057 7.4094 3.0414 1.6200 2.5076 0.7698 2.2164 2.3517 1.2663 3.3404 1.5816 1.5503 1.8647 5.9187 0.9818 0.7443 3.2741 4.4495 5.4605 1.9118 4.7690 1.8363 2.7041 1.4652 2.8149 2.6058 4.2127 1.0517 0.9794 25.5860 3.2224 4.0975 3.4530 3.0705 12.7319 3.2147 0.7146 1.9383 3.2614 10.5623 0.9701 11.8761 8.5963 17.5765 0.6740 1.4490 4.2897 14.0215 0.3180 12.6802 2.5306 1.5919 4.4945 5.4745 1.7899 7.8267 5.3540 8.2532 6.1846 1.2015 2.5472 8.9354 10.3837 39.5642 7.4154 3.2509 5.8082 6.4180 3.4151 19.4518 1.5860 71.9075 24.8095 26.3165 1.1991 5.7833 35.2827 1.0407 23.0770 58.1921 31.7579 62.4567 10.6092 6.9717 26.9241 49.0711 45.0630 69.6539 37.6820 74.1992 55.7499 100.5486 92.2712 129.8595 46.4093 198.3984 195.7195 88.4980 113.4894 103.4240 25.6040 74.8591
0.7489 0.7495 0.7495 0.7397 0.6204 0.7247 0.7322 0.7138 0.7356 0.6868 0.7466 0.7465 0.7210 0.5297 0.1573 0.7429 0.6651 0.7498 0.5643 0.7462 0.5515 0.2901 0.5185 0.7470 0.4496 0.4188 0.7288 0.2691 0.4506 0.3353 0.2033 0.3714 0.4918 0.4245 0.7003 0.7198 0.2029 0.7134 0.2190 0.6639 0.7319 0.0840 0.5806 0.4036 0.6401 0.1587 0.3732 0.1197 0.1523 0.7499 0.1703 0.6731 0.0686 0.4694 0.5489 0.6818 0.5254 0.7486 0.4134 0.2010 0.4088 0.1153 0.7474 0.7334 0.7495 0.0291 0.7499 0.0991 0.6050 0.3838 0.7390 0.7491 0.3488 0.7373 0.7365 0.2416 0.5843 0.5863 0.3698 0.4049 0.4755 0.1091 0.6680 0.5587 0.5783 0.6759 0.6394 0.6050 0.4232 0.4324 0.6897 0.6005 0.5211 0.7437 0.0612 0.4763 0.7423 0.2440 0.1943 0.2078 0.7448 0.5549 0.5194 0.5000 0.3639 0.1995 0.1762 0.4637 0.7269 0.7425 0.6544 0.2224 0.3913 0.1460 0.1020 0.7460 0.2141 0.2782 0.1120 0.1466
0.8564 0.8568 0.8568 0.8504 0.7658 0.8404 0.8454 0.8330 0.8477 0.8143 0.8549 0.8548 0.8379 0.6925 0.2719 0.8525 0.7988 0.8570 0.7215 0.8547 0.7109 0.4497 0.6829 0.8552 0.6203 0.5904 0.8431 0.4241 0.6213 0.5022 0.3378 0.5416 0.6594 0.5960 0.8237 0.8371 0.3374 0.8328 0.3593 0.7980 0.8452 0.1549 0.7347 0.5751 0.7806 0.2740 0.5436 0.2138 0.2643 0.8571 0.2911 0.8046 0.1283 0.6389 0.7088 0.8108 0.6889 0.8562 0.5850 0.3347 0.5804 0.2067 0.8555 0.8462 0.8568 0.0566 0.8571 0.1804 0.7539 0.5547 0.8499 0.8565 0.5173 0.8488 0.8483 0.3892 0.7376 0.7392 0.5399 0.5764 0.6445 0.1968 0.8010 0.7169 0.7328 0.8066 0.7801 0.7539 0.5947 0.6038 0.8164 0.7504 0.6851 0.8530 0.1153 0.6452 0.8521 0.3923 0.3253 0.3442 0.8538 0.7137 0.6837 0.6667 0.5336 0.3326 0.2996 0.6336 0.8418 0.8522 0.7911 0.3638 0.5625 0.2548 0.1851 0.8545 0.3527 0.4353 0.2015 0.2557
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 42
6 6 6 6 6 6 7 6 6 6 7 6 8 6 1 6 7 6 6 6 6 6 7 7 6 6 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 18.99840 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
4401.4037 19057.2032 20471.9577
1.00000 0.00118 -0.00154 -0.00114 0.99967 0.02583 0.00157 -0.02583 0.99967
1
0.01968 0.00454 0.00423
0.41004 0.09470 0.08816
20.25 22.85 39.56 45.00 63.92 66.78 86.03 110.03 143.53 164.38 180.97 224.53 244.85 262.27 284.22 334.27 408.76 415.30 475.48 493.36 537.52 620.97 649.64 662.70 684.20 704.94 736.32 798.41 806.15 830.62 864.50 874.60 921.41 960.17 970.38 980.15 1021.35 1052.81 1089.62 1105.23 1175.84 1181.07 1188.77 1205.02 1215.32 1239.33 1243.03 1289.58 1310.63 1365.91 1370.49 1408.73 1422.24 1426.25 1450.39 1461.99 1465.24 1507.81 1552.99 1554.95 1563.35 1579.86 1591.06 1610.51 1611.32 1630.56 1634.46 1661.11 1670.72 1709.45 1723.92 1739.28 1745.07 1746.82 1776.61 1797.54 1899.77 1907.99 1915.65 1945.63 1966.47 2004.88 2010.93 2033.69 2036.82 2045.89 2080.85 2090.83 2122.18 2219.95 2249.77 2277.30 2311.83 2347.12 2379.54 2389.36 2431.40 2471.47 2514.03 2526.90 2573.70 2589.86 2598.88 2618.89 2868.04 3760.64 4720.03 4848.93 4858.34 4862.91 4877.27 4890.93 4894.63 4903.41 4903.47 4928.67 4948.98 4951.59 4997.68 5009.08
0.336587
0.357956
0.358900
0.280721
-1249.533779
-1249.512410
-1249.511466
-1249.589645
2.622137D-04
MUNgauss
RevisionA2.0
retrievium
10-Aug-2020
DUDE c1ccc(c(c1)n2c(c(cn2)C(=O)[C@@H](C#N)c3ccccn3)n4cccc4)F C49458284
RHF
6-31G(d)
(6D,10F)
C1
371.118238
|X|Y|Z|
40.961035 30.538772 96.886002
49.487385
24
|36.858105|
|13.743492|36.858105|
|7.915749|13.757800|36.858105|
|6.922719|8.016836|13.833537|36.858105|
|7.940651|6.884213|7.911118|13.794534|36.858105|
|13.766370|7.951435|6.859117|7.990690|13.764376|36.858105|
|5.142220|4.547231|5.144588|7.839326|13.389579|7.810643|53.358707|
|4.128007|3.694099|4.078735|5.595621|7.641350|5.716665|19.341508|36.858105|
|3.311994|3.004986|3.278678|4.253012|5.317240|4.325231|11.858341|13.787921|36.858105|
|3.405059|3.099857|3.398483|4.435197|5.531292|4.450054|12.339838|8.666447|13.417406|36.858105|
|4.251475|3.840414|4.282030|5.935040|7.983355|5.851748|19.247260|8.544574|8.468559|14.757834|53.358707|
|2.689488|2.475020|2.661489|3.268095|3.829612|3.320209|7.167439|7.451376|12.981191|7.309638|7.067613|36.858105|
|2.563369|2.363111|2.515488|3.020296|3.485628|3.103379|6.109551|6.396959|8.116620|5.185688|5.649399|16.002583|73.516695|
|2.299097|2.144264|2.299216|2.751907|3.113638|2.752617|5.516822|4.898975|7.424839|6.207623|5.978756|12.289229|14.237842|36.858105|
|2.342229|2.163506|2.298476|2.741859|3.144759|2.817478|5.576334|4.670653|7.046085|6.910212|6.421563|8.828278|10.772112|17.603510|0.500000|
|2.183923|2.090207|2.290559|2.744371|2.977184|2.568638|5.165098|4.372596|6.060313|5.601723|5.678196|7.734754|10.369777|12.911692|0.255042|36.858105|
|2.070396|2.018290|2.238566|2.660868|2.792906|2.393547|4.695439|3.821118|4.863200|4.740370|5.150707|5.540447|8.107140|7.298445|0.170049|16.787791|53.358707|
|2.003444|1.870218|1.974322|2.294995|2.561196|2.341423|4.292003|3.744123|4.934917|4.223447|4.491845|7.477101|12.210699|12.534449|0.251700|7.641462|7.425431|36.858105|
|1.830878|1.732523|1.836400|2.110133|2.300369|2.102427|3.749448|3.258817|4.011486|3.426750|3.821612|5.721957|10.618127|7.474935|0.157224|6.400871|7.018065|13.744336|36.858105|
|1.650678|1.561611|1.636849|1.848155|2.004479|1.868445|3.180459|2.704445|3.184915|2.797096|3.223412|4.199950|8.012958|5.021242|0.118656|4.419556|5.208062|8.026308|13.788834|36.858105|
|1.613909|1.513178|1.567644|1.758087|1.924623|1.823993|3.033220|2.541410|2.980164|2.674226|3.099634|3.800719|7.095203|4.510723|0.114742|3.787854|4.444974|7.039512|7.991649|13.758645|36.858105|
|1.739107|1.612706|1.662979|1.876376|2.087257|1.987391|3.332675|2.783587|3.350496|3.041149|3.461181|4.276112|7.634000|5.262373|0.141975|4.074956|4.613884|8.402701|7.042768|8.030776|13.783240|36.858105|
|1.941383|1.792146|1.861171|2.135583|2.406676|2.258898|3.961050|3.355823|4.277970|3.843733|4.184749|5.762089|9.578702|7.981786|0.219153|5.343090|5.645652|14.447426|8.006137|6.899086|8.005079|14.411771|53.358707|
|4.060469|3.676577|3.994216|5.152594|6.431485|5.286864|10.892760|13.738436|7.545867|5.331759|7.326878|5.954774|10.952993|4.044302|0.103725|3.658498|4.460440|3.356613|3.067078|2.605995|2.432348|2.595805|4.108604|53.358707|
|3.976341|3.854646|4.368792|5.489763|5.877057|4.762129|8.384369|7.741044|5.247855|4.183829|5.986844|4.460817|8.294736|3.328336|0.085126|3.198302|4.077355|2.842921|2.701176|2.332027|2.154463|2.245853|3.468027|18.760698|36.858105|
|3.535109|3.411506|3.661859|4.186788|4.426416|3.995472|6.051543|5.364440|4.088316|3.328344|4.663696|3.769337|7.407896|2.904457|0.074258|2.756420|3.519564|2.601634|2.525790|2.237342|2.076294|2.135709|3.219878|11.720937|14.127963|36.858105|
|3.364878|3.084888|3.165036|3.595230|4.063787|3.888100|5.787630|5.362537|4.234875|3.349402|4.556491|4.059719|8.387730|3.060214|0.078354|2.775202|3.451764|2.804574|2.694551|2.410099|2.267017|2.349464|3.528474|11.728021|8.494499|13.296705|36.858105|
|3.615712|3.202075|3.295448|3.919774|4.769674|4.482326|7.405186|7.733920|5.784750|4.251355|5.648467|5.350431|11.032862|3.735019|0.095822|3.248750|3.921846|3.310547|3.057332|2.669583|2.526910|2.687756|4.159955|18.816951|8.501700|8.495658|14.125499|36.858105|
|4.673605|5.313249|8.169329|14.383258|8.170869|5.308541|9.463339|5.449442|4.357634|4.533904|7.811605|3.397067|5.526921|2.897227|0.078878|3.009316|4.073521|2.385235|2.217374|1.920252|1.799973|1.903711|2.959261|6.718963|5.496309|4.075620|3.405387|3.679237|97.533100|
|17.739156|8.903750|5.636684|4.979476|5.651080|8.929938|5.674386|3.525966|2.930162|2.996549|4.900679|2.447292|4.189007|2.118672|0.060216|1.996139|2.569926|1.877891|1.719055|1.566951|1.545284|1.666416|2.507761|4.784100|3.403877|3.157228|3.101941|3.292141|8.322875|0.500000|
|8.914659|17.728016|8.947915|5.686898|4.958653|5.652310|4.925879|3.064834|2.570124|2.642901|4.316836|2.174241|3.722931|1.912955|0.053586|1.872138|2.475248|1.692473|1.580136|1.437349|1.396327|1.480755|2.217922|4.206652|3.269427|3.003807|2.734361|2.776521|9.619773|0.214588|0.500000|
|5.618843|8.838509|17.747244|8.986792|5.652616|4.947513|5.699829|3.484363|2.898974|2.998353|4.963015|2.417121|4.084218|2.124532|0.058677|2.152479|2.906739|1.840078|1.731158|1.549234|1.477744|1.554958|2.352651|4.696536|3.876659|3.329813|2.841466|2.894127|16.743215|0.123570|0.213262|0.500000|
|8.888099|5.643285|4.946530|5.681567|8.972291|17.737685|9.802478|5.742309|4.510080|4.588000|7.799006|3.489200|5.802662|2.878964|0.082903|2.606806|3.249081|2.465766|2.183533|1.947974|1.924088|2.122525|3.292715|7.113745|4.378272|3.795863|3.936871|4.728846|9.630462|0.214174|0.124010|0.107464|0.500000|
|2.951878|2.721139|2.952091|3.683728|4.343781|3.684646|8.316855|5.865059|8.472207|17.791752|12.698507|6.296366|8.072665|6.499212|0.226559|6.028834|6.928848|4.386464|3.479796|2.845570|2.748582|3.171774|5.529546|5.630059|3.410146|2.820315|2.850565|3.496726|8.573602|0.073693|0.065785|0.073915|0.106030|0.500000|
|1.843289|1.763699|1.891285|2.181463|2.343102|2.109864|3.812888|3.329975|4.032481|3.413044|3.844762|5.646527|10.582573|6.865819|0.141038|6.943184|8.054536|8.889076|17.752966|8.887188|5.657617|5.043302|7.761500|4.313665|2.854983|2.653780|2.766422|3.091550|5.246760|0.047746|0.044656|0.049831|0.060035|0.094866|0.500000|
|1.547079|1.474934|1.547977|1.734025|1.857644|1.733190|2.903711|2.449694|2.806448|2.480745|2.916659|3.573003|6.905456|4.072270|0.097481|3.813095|4.709406|5.676167|8.919431|17.722521|8.889964|5.674600|6.759194|3.271467|2.199398|2.135842|2.279125|2.465249|4.070127|0.040851|0.037905|0.040970|0.049821|0.069604|0.213467|0.500000|
|1.494166|1.403941|1.446961|1.606102|1.747527|1.671230|2.709983|2.241412|2.564848|2.332030|2.757519|3.150011|5.905590|3.597808|0.093703|3.131926|3.786242|5.040721|5.653864|8.860076|17.738736|8.911835|7.762410|2.954996|1.948427|1.899732|2.072502|2.271672|3.685337|0.039980|0.036207|0.038024|0.048920|0.066407|0.123753|0.212182|0.500000|
|1.684276|1.554548|1.588137|1.776311|1.980034|1.913260|3.119415|2.557237|3.016223|2.804779|3.251035|3.657184|6.477330|4.306266|0.122406|3.430030|3.976205|5.912932|5.040050|5.673593|8.899483|17.713234|12.723360|3.251255|2.073171|1.982980|2.188416|2.490414|4.014277|0.045200|0.039810|0.041214|0.057152|0.081575|0.109071|0.124087|0.213804|0.500000|
|3.975030|4.070653|4.966752|6.519495|6.173699|4.651066|8.506859|6.959210|4.953917|4.200324|6.199557|4.117076|7.305521|3.204451|0.082491|3.209809|4.206071|2.698223|2.572931|2.213433|2.035958|2.117028|3.272947|12.153252|17.828677|8.641835|5.777669|5.867188|16.373654|0.092524|0.095309|0.125172|0.113723|0.095735|0.076379|0.058244|0.051217|0.054299|0.500000|
|3.223188|3.219338|3.459068|3.773053|3.781877|3.470106|5.007424|4.193510|3.368406|2.849571|4.012779|3.163065|6.156719|2.541742|0.065248|2.460359|3.198852|2.314174|2.283492|2.051137|1.901592|1.934240|2.875676|7.983215|8.833614|17.789988|8.486800|5.813560|8.393353|0.080950|0.080811|0.090210|0.090472|0.068605|0.067006|0.055092|0.048792|0.050089|0.197545|0.500000|
|2.989862|2.745375|2.759221|3.033097|3.373038|3.340766|4.730115|4.191833|3.525750|2.874623|3.885439|3.500619|7.292595|2.746394|0.070715|2.485012|3.102931|2.601383|2.532918|2.321750|2.204216|2.263256|3.326047|7.987626|5.813427|8.487833|17.792630|8.831472|6.463613|0.078745|0.069132|0.069763|0.095323|0.069679|0.071594|0.061530|0.056659|0.059036|0.122787|0.194822|0.500000|
|3.369316|2.924256|2.950814|3.465469|4.289827|4.193566|6.845890|6.947192|5.898930|4.329713|5.548663|5.741721|12.029102|3.996145|0.103945|3.306610|3.902635|3.613847|3.248049|2.856142|2.761376|2.999612|4.667836|12.181041|5.867827|5.779956|8.646303|17.841738|7.291196|0.087281|0.071097|0.072157|0.129900|0.100524|0.088513|0.072082|0.068630|0.077636|0.126138|0.122821|0.197601|0.500000|
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