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discontinued |
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ID: B184380 CAS:discontinued Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(n(c2c(n1)cccc2)Cc1ccc(F)cc1)NC1CCN(CC1)CCc1ccc(cc1)OC FORMULA: C28H31FN4O
MASS: 458.5703
EXACT MASS: 458.2481899
INTERATOMIC DISTANCES
C 1 N 2 N 3 C 4 C 5 N 6
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C 1 0.0000
N 2 0.7542 0.0000
N 3 0.7576 1.2226 0.0000
C 4 1.2159 0.7551 1.2125 0.0000
C 5 1.2188 1.2175 0.7527 0.7426 0.0000
N 6 0.7483 1.2993 1.3777 1.9240 1.9577 0.0000
N 7 2.6952 3.4313 2.7521 3.8489 3.5022 2.2417
C 8 1.3101 0.7546 1.9386 1.3799 1.9609 1.5083
C 9 1.2978 1.9859 1.6365 2.5101 2.3527 0.7500
C 10 1.4958 2.2500 1.4559 2.5790 2.2061 1.2972
C 11 1.9783 2.5935 2.3819 3.1914 3.0901 1.2942
C 12 2.2500 3.0042 2.1459 3.3114 2.8781 1.9844
C 13 2.5904 3.2631 2.8521 3.8019 3.5958 1.9768
C 14 3.4280 4.1703 3.4230 4.5580 4.1630 2.9917
C 15 1.4958 1.2917 2.2417 2.0250 2.4785 1.2951
C 16 2.5917 2.6957 3.3216 3.4507 3.7679 1.9792
C 17 4.6750 5.4025 4.7168 5.8330 5.4599 4.1675
C 18 6.1265 6.8650 6.1003 7.2545 6.8269 5.6520
F 19 3.2614 3.4273 3.9645 4.1821 4.4614 2.5917
C 20 3.9615 4.6790 4.0540 5.1374 4.8041 3.4296
C 21 1.3001 1.4967 2.0357 2.2401 2.4855 0.7546
C 22 2.2462 1.9776 2.9909 2.6667 3.1894 1.9795
C 23 2.6975 2.5875 3.4549 3.3154 3.7654 2.2446
C 24 1.9745 2.2378 2.6654 2.9796 3.1865 1.2918
C 25 5.2413 5.9471 5.3491 6.4264 6.0989 4.6767
C 26 4.8967 5.6447 4.8231 5.9940 5.5413 4.4793
C 27 5.6478 6.3973 5.5512 6.7320 6.2595 5.2375
C 28 5.9431 6.6595 6.0094 7.1146 6.7539 5.4005
C 29 1.9545 1.3692 1.9235 0.7501 1.2948 2.6350
O 30 6.8600 7.6017 6.8106 7.9760 7.5294 6.3969
C 31 1.9616 1.9317 1.3722 1.2984 0.7537 2.6880
C 32 7.1391 7.8904 7.0128 8.2049 7.7057 6.7375
C 33 2.4896 2.0316 2.2441 1.3025 1.5014 3.2184
C 34 2.4840 2.2413 2.0228 1.4959 1.2952 3.2318
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 3.7500 0.0000
C 9 1.4917 2.2583 0.0000
C 10 1.2963 2.7113 0.7504 0.0000
C 11 1.2951 2.7053 0.7463 1.3000 0.0000
C 12 0.7442 3.4470 1.2988 0.7542 1.5000 0.0000
C 13 0.7525 3.4353 1.2927 1.5019 0.7458 1.3001
C 14 0.7500 4.5000 2.2417 1.9808 1.9804 1.2906
C 15 3.4250 0.7475 1.9804 2.5923 2.2417 3.2652
C 16 3.2577 2.2441 2.2446 2.9950 1.9768 3.4309
C 17 1.9846 5.6612 3.4288 3.2664 2.9959 2.5904
C 18 3.4337 7.1519 4.9074 4.6755 4.4958 3.9546
F 19 3.4254 2.9924 2.6975 3.4315 2.2425 3.7425
C 20 1.3020 4.9173 2.6972 2.5983 2.2459 1.9806
C 21 2.7013 1.2993 1.3044 1.9885 1.5000 2.6032
C 22 3.9543 1.2917 2.5923 3.2626 2.6932 3.8911
C 23 3.8854 1.9735 2.6990 3.4312 2.5902 3.9631
C 24 2.5919 1.9763 1.4963 2.2467 1.2967 2.7019
C 25 2.5970 6.1387 3.9613 3.8933 3.4353 3.2592
C 26 2.2375 5.9876 3.7293 3.4206 3.4209 2.6831
C 27 2.9958 6.7458 4.4875 4.1655 4.1698 3.4214
C 28 3.2674 6.8731 4.6755 4.5568 4.1737 3.8855
C 29 4.5984 1.7526 3.2520 3.3245 3.9185 4.0507
O 30 4.1717 7.8986 5.6510 5.3984 5.2458 4.6680
C 31 4.0017 2.6480 3.0078 2.7313 3.7537 3.3170
C 32 4.4958 8.2458 5.9875 5.6510 5.6573 4.9016
C 33 4.9952 2.4971 3.7579 3.6994 4.4651 4.3795
C 34 4.7227 2.8583 3.6461 3.4394 4.3850 4.0506
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.3008 0.0000
C 15 2.9876 4.1639 0.0000
C 16 2.5846 3.8854 1.4967 0.0000
C 17 2.2500 1.2998 5.2376 4.6708 0.0000
C 18 3.7500 2.7002 6.7375 6.1299 1.5000 0.0000
F 19 2.6902 3.9567 2.2450 0.7483 4.5486 5.9453
C 20 1.5001 0.7555 4.4876 3.9542 0.7500 2.2500
C 21 2.2458 3.4339 0.7417 1.2917 4.4959 5.9958
C 22 3.4209 4.6692 0.7504 1.2921 5.6463 7.1399
C 23 3.2558 4.5503 1.2958 0.7500 5.3956 6.8645
C 24 1.9778 3.2636 1.2885 0.7483 4.1708 5.6596
C 25 2.7053 1.9818 5.6529 4.9107 0.7432 1.2993
C 26 2.6932 1.4875 5.6380 5.2266 0.7463 1.3024
C 27 3.4362 2.2458 6.3931 5.9413 1.3035 0.7504
C 28 3.4378 2.5949 6.3982 5.6554 1.2951 0.7504
C 29 4.5447 5.3048 2.4860 3.9732 6.5822 7.9992
O 30 4.5000 3.4321 7.4875 6.8660 2.2500 0.7500
C 31 4.1948 4.6041 3.2140 4.5216 5.9020 7.2001
C 32 4.9181 3.7458 7.8876 7.3775 2.7073 1.3014
C 33 5.0372 5.6638 3.2203 4.6958 6.9597 8.3269
C 34 4.8743 5.3400 3.5209 4.9301 6.6391 7.9455
F 19 C 20 C 21 C 22 C 23 C 24
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F 19 0.0000
C 20 3.8813 0.0000
C 21 1.9768 3.7459 0.0000
C 22 1.9755 4.9015 1.2879 0.0000
C 23 1.2978 4.6697 1.4900 0.7426 0.0000
C 24 1.3000 3.4309 0.7411 1.4875 1.2935 0.0000
C 25 4.6771 1.2951 4.9162 5.9876 5.6550 4.5001
C 26 5.1733 1.2921 4.9025 6.1119 5.9294 4.6669
C 27 5.8475 1.9872 5.6564 6.8571 6.6541 5.4026
C 28 5.4026 1.9818 5.6602 6.7375 6.4010 5.2501
C 29 4.7191 5.8875 2.8500 3.0109 3.7199 3.5885
O 30 6.6605 3.0000 6.7458 7.8876 7.6035 6.4060
C 31 5.2137 5.2905 3.2386 3.9087 4.5064 3.9348
C 32 7.2260 3.4394 7.1493 8.3362 8.1028 6.8701
C 33 5.4378 6.2969 3.5283 3.7640 4.4688 4.2694
C 34 5.6515 6.0174 3.6843 4.1500 4.8104 4.4113
C 25 C 26 C 27 C 28 C 29 O 30
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C 25 0.0000
C 26 1.2917 0.0000
C 27 1.5008 0.7583 0.0000
C 28 0.7500 1.4978 1.3000 0.0000
C 29 7.1764 6.7337 7.4682 7.8645 0.0000
O 30 1.9859 1.9883 1.2972 1.3014 8.7180 0.0000
C 31 6.5756 5.8998 6.5867 7.1951 1.5026 7.8761
C 32 2.6007 2.2583 1.5000 1.9877 8.9350 0.7504
C 33 7.5920 7.0386 7.7515 8.2531 0.7546 9.0262
C 34 7.3062 6.6456 7.3329 7.9332 1.3001 8.6224
C 31 C 32 C 33 C 34
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C 31 0.0000
C 32 7.9875 0.0000
C 33 1.3031 9.1864 0.0000
C 34 0.7463 8.7312 0.7527 0.0000
ATOMIC CHARGES
C 1 0.2177209852
N 2 -0.2942289880
N 3 -0.2123771507
C 4 0.0801932120
C 5 0.0999651162
N 6 -0.2069218358
N 7 -0.2722621979
C 8 0.1354693401
C 9 0.0982396574
C 10 0.0390276588
C 11 0.0390276588
C 12 0.0738705555
C 13 0.0738705555
C 14 0.0768056877
C 15 0.0006081332
C 16 0.1401254106
C 17 -0.0205907969
C 18 0.1387139302
F 19 -0.2041720932
C 20 0.0436661954
C 21 -0.0000865288
C 22 -0.0000865288
C 23 0.0293754009
C 24 0.0293754009
C 25 -0.0011090041
C 26 -0.0011090041
C 27 0.0365783285
C 28 0.0365783285
C 29 0.0188012146
O 30 -0.4714272120
C 31 0.0206665775
C 32 0.2524665693
C 33 0.0015817089
C 34 0.0016437145
BOND ANGLES
4 5 3 Car Car Nar 108.364
5 3 1 Car Nar Car 107.603
7 12 10 N3 C3 C3 119.779
12 10 9 C3 C3 C3 119.351
28 18 27 Car Car Car 120.037
18 27 26 Car Car Car 119.355
16 24 21 Car Car Car 120.276
24 21 15 Car Car Car 120.662
34 33 29 Car Car Car 119.200
33 29 4 Car Car Car 119.912
3 5 4 Nar Car Car 108.364
5 4 2 Car Car Nar 108.762
10 12 7 C3 C3 N3 119.779
12 7 13 C3 N3 C3 120.593
29 33 34 Car Car Car 119.200
33 34 31 Car Car Car 120.759
21 24 16 Car Car Car 120.276
24 16 23 Car Car Car 119.382
27 18 28 Car Car Car 120.037
18 28 25 Car Car Car 119.982
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
8 2 1 3 179.974
8 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
29 4 2 1 179.974
29 4 2 8 0.026
5 4 2 1 0.026
5 4 2 8 179.974
31 5 3 1 179.974
4 5 3 1 0.026
9 6 1 2 179.974
9 6 1 3 0.026
14 7 13 11 179.974
12 7 13 11 0.026
15 8 2 1 0.026
15 8 2 4 179.974
10 9 6 1 0.026
11 9 6 1 179.974
12 10 9 6 179.974
12 10 9 11 0.026
13 11 9 6 179.974
13 11 9 10 0.026
7 12 10 9 0.026
7 13 11 9 0.026
20 14 7 13 0.026
20 14 7 12 179.974
21 15 8 2 0.026
22 15 8 2 179.974
19 16 23 22 179.974
24 16 23 22 0.026
25 17 20 14 179.974
26 17 20 14 0.026
30 18 27 26 179.974
28 18 27 26 0.026
17 20 14 7 179.974
24 21 15 8 179.974
24 21 15 22 0.026
23 22 15 8 179.974
23 22 15 21 0.026
16 23 22 15 0.026
16 24 21 15 0.026
28 25 17 20 179.974
28 25 17 26 0.026
27 26 17 20 179.974
27 26 17 25 0.026
18 27 26 17 0.026
18 28 25 17 0.026
33 29 4 2 179.974
33 29 4 5 0.026
32 30 18 27 0.026
32 30 18 28 179.974
34 31 5 3 179.974
34 31 5 4 0.026
34 33 29 4 0.026
33 34 31 5 0.026
3 5 4 2 0.026
3 5 4 29 179.974
31 5 4 2 179.974
31 5 4 29 0.026
10 12 7 13 0.026
10 12 7 14 179.974
29 33 34 31 0.026
21 24 16 23 0.026
21 24 16 19 179.974
27 18 28 25 0.026
30 18 28 25 179.974
CHIRAL ATOMS
N 2 is chiral: counterclockwise
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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