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Benazepril HCl |
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ID: B187315 CAS:86541-74-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)[C@H](N[C@H](C(=O)OCC)CCc2ccccc2)CCc2c1cccc2)CC(=O)O.Cl FORMULA: C24H29ClN2O5
MASS: 460.9505
EXACT MASS: 460.1764997
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 N 5 C 6
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N 1 0.0000
C 2 0.8339 0.0000
C 3 0.7846 1.4389 0.0000
C 4 1.4982 0.8277 1.8073 0.0000
N 5 2.2969 1.5317 2.6312 0.8275 0.0000
C 6 0.8250 1.3880 1.4007 2.1895 2.9178 0.0000
C 7 2.4255 1.6418 3.0802 1.6461 1.4301 2.6595
C 8 2.6595 1.8261 3.1641 1.4250 0.8233 3.1022
C 9 1.4367 2.1641 1.6503 2.9212 3.6914 0.8296
O 10 1.3730 0.8309 2.1268 1.4373 1.8395 1.4635
C 11 1.4875 1.8635 0.8179 1.8715 2.6098 2.2046
C 12 1.8696 1.4986 1.8182 0.8366 1.2380 2.6751
O 13 2.0396 1.4406 2.7921 1.8478 1.9831 2.0405
O 14 2.1820 2.8141 2.4668 3.6156 4.3406 1.4275
C 15 1.8680 1.8691 1.4679 1.5039 2.0642 2.6829
C 16 3.4827 2.6501 3.9619 2.1793 1.4250 3.9194
O 17 3.1263 2.4012 3.8317 2.4766 2.1884 3.2058
O 18 1.8191 2.6433 1.6502 3.2894 4.1055 1.5180
C 19 3.9941 3.1684 4.5621 2.8500 2.1761 4.3011
Cl 20 3.1849 2.5238 3.3168 1.7088 1.1020 3.8982
C 21 4.7990 3.9688 5.3406 3.5878 2.8500 5.1236
C 22 1.2710 2.0858 0.8220 2.5926 3.4200 1.4181
C 23 2.1926 2.6705 1.4231 2.6754 3.3787 2.7951
C 24 3.8502 3.0751 4.5133 2.9790 2.4849 3.9985
C 25 5.1312 4.2997 5.5815 3.7782 2.9705 5.5610
C 26 5.3786 4.5646 5.9764 4.2792 3.5900 5.6092
C 27 2.0503 2.8289 1.4231 3.2202 4.0366 2.2263
C 28 4.5553 3.8169 5.2530 3.7871 3.3118 4.6074
C 29 2.4082 3.0640 1.6434 3.2525 4.0175 2.8036
C 30 6.1700 5.3483 6.7441 5.0105 4.2792 6.4258
C 31 5.9576 5.1264 6.3996 4.5938 3.7794 6.3846
C 32 6.4297 5.5965 6.9351 5.1479 4.3604 6.7768
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 3.4864 3.9245 0.0000
O 10 1.1988 1.7466 2.2884 0.0000
C 11 3.4119 3.2961 2.4447 2.6665 0.0000
C 12 2.4361 2.0358 3.2792 2.2366 1.5048 0.0000
O 13 0.8264 1.5967 2.8386 0.6671 3.3024 2.6837
O 14 3.9161 4.4643 0.8167 2.7391 3.2601 4.0492
C 15 3.1495 2.8427 3.1031 2.6941 0.8402 0.8337
C 16 1.4295 0.8254 4.7443 2.5282 4.0258 2.6489
O 17 0.8305 1.4342 4.0045 1.7820 4.2194 3.2608
O 18 4.1310 4.4655 0.8219 2.9546 2.2976 3.4572
C 19 1.6451 1.4250 5.1294 2.8435 4.7209 3.4141
Cl 20 2.4262 1.6446 4.6194 2.9363 3.0308 1.5359
C 21 2.4684 2.1777 5.9522 3.6668 5.4462 4.0699
C 22 3.6965 3.8909 1.2038 2.6093 1.4140 2.6371
C 23 4.2316 4.0954 2.8251 3.4567 0.8197 2.2007
C 24 1.4333 1.6616 4.8068 2.5503 4.8135 3.6802
C 25 2.9760 2.4762 6.3883 4.1425 5.5660 4.1048
C 26 2.9682 2.8542 6.4274 4.1476 6.1501 4.8243
C 27 4.4635 4.5870 1.8566 3.4118 1.6323 3.0865
C 28 2.1908 2.4885 5.3867 3.2077 5.6000 4.5035
C 29 4.6939 4.6735 2.5925 3.7691 1.4140 2.9087
C 30 3.7754 3.5919 7.2466 4.9628 6.8732 5.4968
C 31 3.7829 3.3031 7.2126 4.9594 6.3600 4.8827
C 32 4.1227 3.7794 7.6058 5.3211 6.9681 5.5230
O 13 O 14 C 15 C 16 O 17 O 18
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O 13 0.0000
O 14 3.1730 0.0000
C 15 3.2480 3.9149 0.0000
C 16 2.2559 5.2637 3.4813 0.0000
O 17 1.1665 4.3048 3.9798 1.6542 0.0000
O 18 3.5561 1.3101 3.0818 5.2908 4.7191 0.0000
C 19 2.3944 5.5518 4.2387 0.8233 1.4254 5.7537
Cl 20 3.0682 5.3244 2.2679 1.7452 3.0727 4.9181
C 21 3.2079 6.3720 4.9033 1.4250 2.1752 6.5703
C 22 3.2658 1.9683 2.2046 4.7050 4.3842 0.8837
C 23 4.1034 3.6046 1.3980 4.8027 5.0384 2.4364
C 24 1.9708 5.1234 4.4629 1.4450 0.8192 5.5036
C 25 3.7756 6.8808 4.9280 1.6508 2.8606 6.9413
C 26 3.6045 6.7675 5.6539 2.1811 2.4648 7.0971
C 27 4.0731 2.4965 2.4702 5.3842 5.1765 1.1964
C 28 2.5718 5.6102 5.2792 2.2005 1.4292 6.1251
C 29 4.4350 3.2868 2.1547 5.4254 5.4649 2.0049
C 30 4.4293 7.5945 6.3304 2.8542 3.2923 7.9064
C 31 4.5698 7.6953 5.6966 2.4777 3.5977 7.7682
C 32 4.8530 8.0224 6.3500 2.9734 3.7766 8.2148
C 19 Cl 20 C 21 C 22 C 23 C 24
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C 19 0.0000
Cl 20 2.5619 0.0000
C 21 0.8233 2.9912 0.0000
C 22 5.2542 4.1384 6.0518 0.0000
C 23 5.5182 3.6645 6.2271 1.6365 0.0000
C 24 0.8376 3.1373 1.4327 5.1195 5.6310 0.0000
C 25 1.4352 2.7957 0.8333 6.3421 6.3041 2.1978
C 26 1.4292 3.8112 0.8269 6.6468 6.9462 1.6457
C 27 5.9802 4.6220 6.7627 0.8197 1.4140 5.8941
C 28 1.4471 3.9304 1.6626 5.8130 6.4194 0.8269
C 29 6.0962 4.4153 6.8399 1.4202 0.8132 6.1215
C 30 2.1826 4.3506 1.4292 7.4339 7.6561 2.4732
C 31 2.1892 3.5032 1.4372 7.1650 7.0831 2.8699
C 32 2.4777 4.2207 1.6544 7.6702 7.7187 2.9789
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 1.4372 0.0000
C 27 6.9983 7.3891 0.0000
C 28 2.4959 1.4327 6.6055 0.0000
C 29 6.9791 7.5237 0.8197 6.8792 0.0000
C 30 1.6502 0.8275 8.1628 2.1879 8.2629 0.0000
C 31 0.8269 1.6583 7.8136 2.9914 7.7739 1.4280
C 32 1.4292 1.4352 8.3576 2.8678 8.3778 0.8250
C 31 C 32
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C 31 0.0000
C 32 0.8233 0.0000
ATOMIC CHARGES
N 1 -0.2471382226
C 2 0.2456125452
C 3 0.0504193145
C 4 0.1500782302
N 5 -0.2005657072
C 6 0.2125549443
C 7 0.3329320737
C 8 0.1720901821
C 9 0.3850670274
O 10 -0.2730247261
C 11 -0.0084165736
C 12 0.0314410833
O 13 -0.2485577755
O 14 -0.2437234562
C 15 0.0295569815
C 16 0.0334609006
O 17 -0.4475508215
O 18 -0.2437234562
C 19 0.0283626625
Cl 20 0.0000000000
C 21 -0.0221272734
C 22 0.0145944727
C 23 -0.0030365383
C 24 0.2086007221
C 25 -0.0042658463
C 26 -0.0042658463
C 27 0.0012591428
C 28 0.0512708652
C 29 -0.0002398254
C 30 -0.0003225279
C 31 -0.0003225279
C 32 -0.0000200236
BOND ANGLES
5 8 7 N3 C3 C2 120.360
7 8 5 C2 C3 N3 120.360
8 5 4 C3 N3 C3 119.365
12 15 11 C3 C3 Car 128.052
15 11 3 C3 Car Car 124.567
23 29 27 Car Car Car 119.975
29 27 22 Car Car Car 120.049
32 30 26 Car Car Car 120.566
30 26 21 Car Car Car 119.511
11 15 12 Car C3 C3 128.052
15 12 4 C3 C3 C3 128.418
27 29 23 Car Car Car 119.975
29 23 11 Car Car Car 119.975
26 30 32 Car Car Car 120.566
30 32 31 Car Car Car 120.069
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
10 2 1 3 179.974
10 2 1 6 0.026
11 3 1 2 0.026
11 3 1 6 179.974
22 3 1 2 179.974
22 3 1 6 0.026
5 4 2 1 179.974
5 4 2 10 0.026
12 4 2 1 0.026
12 4 2 10 179.974
8 5 4 2 0.026
8 5 4 12 179.974
9 6 1 2 179.974
9 6 1 3 0.026
5 8 7 13 0.026
5 8 7 17 179.974
16 8 7 13 179.974
16 8 7 17 0.026
7 8 5 4 0.026
16 8 5 4 179.974
14 9 6 1 179.974
18 9 6 1 0.026
15 11 3 1 0.026
15 11 3 22 179.974
23 11 3 1 179.974
23 11 3 22 0.026
15 12 4 2 0.026
15 12 4 5 179.974
12 15 11 3 0.026
12 15 11 23 179.974
19 16 8 7 0.026
19 16 8 5 179.974
24 17 7 8 0.026
24 17 7 13 179.974
21 19 16 8 179.974
25 21 19 16 0.026
26 21 19 16 179.974
27 22 3 1 179.974
27 22 3 11 0.026
29 23 11 3 0.026
29 23 11 15 179.974
28 24 17 7 179.974
31 25 21 19 179.974
31 25 21 26 0.026
30 26 21 19 179.974
30 26 21 25 0.026
29 27 22 3 0.026
23 29 27 22 0.026
32 30 26 21 0.026
32 31 25 21 0.026
30 32 31 25 0.026
11 15 12 4 0.026
27 29 23 11 0.026
26 30 32 31 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 4 is chiral: counterclockwise
N 5 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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