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Cilazapril |
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ID: B187316 CAS:88768-40-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N12C(=O)[C@@H](N[C@@H](C(=O)OCC)CCc3ccccc3)CCCN2CCC[C@H]1C(=O)O FORMULA: C22H31N3O5
MASS: 417.4986
EXACT MASS: 417.2263711
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 C 6
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N 1 0.0000
C 2 0.8351 0.0000
C 3 0.8205 1.3588 0.0000
N 4 0.8217 1.4934 1.4292 0.0000
C 5 1.4923 0.8208 2.1575 1.8610 0.0000
C 6 1.4255 1.5285 0.8221 2.1800 2.3297 0.0000
N 7 2.1835 1.6305 2.9230 2.3196 0.8233 3.1510
C 8 3.1016 2.3067 3.6410 3.5098 1.6538 3.5418
C 9 2.9047 2.2273 3.5795 3.1275 1.4250 3.6681
O 10 1.4059 0.8262 1.4773 2.1982 1.3950 1.1629
O 11 1.6530 1.2932 1.4295 2.4746 1.9387 0.8274
O 12 2.6595 1.8247 3.0597 3.2241 1.4321 2.8350
C 13 3.6068 2.9960 4.3281 3.7053 2.1769 4.4707
O 14 2.1802 2.3568 1.4274 2.8566 3.1532 0.8286
C 15 1.4228 2.1368 0.8293 1.6480 2.8944 1.4330
O 16 3.9164 3.1098 4.4242 4.3321 2.4771 4.2566
C 17 4.3249 3.6486 5.0035 4.4880 2.8500 5.0558
C 18 1.4157 2.2159 1.6440 0.8199 2.6731 2.4661
C 19 1.4838 1.8563 2.2171 0.8271 1.8586 2.9081
C 20 5.0313 4.4006 5.7439 5.1115 3.5873 5.8421
C 21 1.8568 1.4852 2.6481 1.8593 0.8289 3.0012
C 22 1.6417 2.4699 1.4308 1.4270 3.1020 2.1827
C 23 1.8521 1.8520 2.6680 1.4899 1.4890 3.2154
C 24 4.4668 3.7045 5.0539 4.7705 2.9790 4.9698
C 25 5.1228 4.5946 5.8886 5.0690 3.7754 6.0970
C 26 5.7562 5.0800 6.4360 5.8888 4.2833 6.4666
C 27 5.2673 4.4873 5.8243 5.5947 3.7872 5.6847
C 28 6.4641 5.8225 7.1709 6.5350 5.0135 7.2408
C 29 5.9150 5.4117 6.6917 5.8152 4.5946 6.9202
C 30 6.5356 5.9705 7.2873 6.5018 5.1498 7.4480
N 7 C 8 C 9 O 10 O 11 O 12
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N 7 0.0000
C 8 1.4321 0.0000
C 9 0.8233 0.8250 0.0000
O 10 2.1943 2.3838 2.5808 0.0000
O 11 2.7419 2.8535 3.1119 0.5479 0.0000
O 12 1.6500 0.8233 1.4238 1.6755 2.0920 0.0000
C 13 1.4250 1.4238 0.8233 3.4000 3.9338 2.1748
O 14 3.9757 4.2792 4.4669 1.9053 1.4353 3.5272
C 15 3.6063 4.4407 4.3171 2.3015 2.1894 3.8841
O 16 2.1856 0.8233 1.4321 3.0945 3.5152 1.4250
C 17 2.1754 1.6436 1.4250 3.9311 4.4378 2.4669
C 18 3.1313 4.3252 3.9437 2.8085 2.9681 4.0052
C 19 2.0085 3.3781 2.8268 2.6674 3.0517 3.2902
C 20 2.8500 2.4669 2.1785 4.7318 5.2461 3.2902
C 21 0.5222 1.9361 1.3384 2.1942 2.7259 2.0388
C 22 3.6922 4.7369 4.4723 2.8553 2.8603 4.2921
C 23 1.3277 2.7564 2.1066 2.6645 3.1439 2.8365
C 24 2.4807 1.4292 1.6574 3.8097 4.2648 2.1811
C 25 2.9705 2.9731 2.4762 5.0480 5.5846 3.7766
C 26 3.5936 2.9693 2.8583 5.3270 5.8169 3.7740
C 27 3.3103 2.1835 2.4870 4.5221 4.9433 2.8542
C 28 4.2833 3.7740 3.5955 6.1120 6.6111 4.5854
C 29 3.7833 3.7829 3.3066 5.8776 6.4147 4.5936
C 30 4.3644 4.1227 3.7833 6.3599 6.8827 4.9460
C 13 O 14 C 15 O 16 C 17 C 18
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C 13 0.0000
O 14 5.2771 0.0000
C 15 5.0295 1.6523 0.0000
O 16 1.6500 4.9504 5.2346 0.0000
C 17 0.8192 5.8352 5.7407 1.4311 0.0000
C 18 4.4992 2.9663 1.4200 5.1481 5.2913 0.0000
C 19 3.2559 3.6362 2.4698 4.1733 4.0695 1.3695
C 20 1.4250 6.6318 6.4538 2.1811 0.8233 5.8928
C 21 1.8460 3.8289 3.2614 2.7047 2.6352 2.6564
C 22 5.1031 2.4742 0.8219 5.5548 5.8672 0.8207
C 23 2.4524 4.0125 3.1007 3.5101 3.2703 2.1709
C 24 1.4342 5.6969 5.8406 0.8269 0.8334 5.5895
C 25 1.6529 6.9117 6.5349 2.8626 1.4316 5.8039
C 26 2.1835 7.2319 7.1734 2.4741 1.4333 6.6810
C 27 2.1978 6.3781 6.6232 1.4293 1.4522 6.4143
C 28 2.8583 8.0171 7.8864 3.2973 2.1851 7.3079
C 29 2.4833 7.7370 7.3184 3.6026 2.1888 6.5239
C 30 2.9785 8.2501 7.9529 3.7829 2.4792 7.2364
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 4.6053 0.0000
C 21 1.4885 3.2555 0.0000
C 22 2.1408 6.5194 3.2644 0.0000
C 23 0.8262 3.7827 0.8240 2.9003 0.0000
C 24 4.4793 1.4290 2.9932 6.0787 3.7320 0.0000
C 25 4.4586 0.8292 3.2740 6.4957 3.6370 2.1899
C 26 5.4135 0.8305 4.0295 7.2832 4.5946 1.6471
C 27 5.3083 1.6708 3.8227 6.8892 4.5559 0.8296
C 28 5.9997 1.4333 4.6833 7.9477 5.1737 2.4704
C 29 5.1626 1.4357 4.0593 7.2410 4.3535 2.8647
C 30 5.8878 1.6559 4.6962 7.9283 5.0681 2.9760
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 1.4357 0.0000
C 27 2.5000 1.4440 0.0000
C 28 1.6559 0.8233 2.1932 0.0000
C 29 0.8305 1.6542 2.9974 1.4316 0.0000
C 30 1.4333 1.4316 2.8755 0.8292 0.8233 0.0000
ATOMIC CHARGES
N 1 -0.2108372477
C 2 0.2550631008
C 3 0.1945126513
N 4 -0.2021509600
C 5 0.1507275470
C 6 0.3839142490
N 7 -0.2005415225
C 8 0.3329320749
C 9 0.1720904667
O 10 -0.2720593544
O 11 -0.2437601945
O 12 -0.2485577755
C 13 0.0334609019
O 14 -0.2437601945
C 15 0.0344731727
O 16 -0.4475508215
C 17 0.0283626625
C 18 0.0922198722
C 19 0.0922083675
C 20 -0.0221272734
C 21 0.0282457230
C 22 0.0214288047
C 23 0.0210309346
C 24 0.2086007221
C 25 -0.0042658463
C 26 -0.0042658463
C 27 0.0512708652
C 28 -0.0003225279
C 29 -0.0003225279
C 30 -0.0000200236
BOND ANGLES
6 3 1 Cac C3 Nam 120.419
7 5 2 N3 C3 C2 165.239
5 2 1 C3 C2 Nam 128.621
1 3 6 Nam C3 Cac 120.419
2 5 7 C2 C3 N3 165.239
7 9 8 N3 C3 C2 120.645
8 9 7 C2 C3 N3 120.645
15 22 18 C3 C3 C3 119.653
22 18 4 C3 C3 N3 120.871
21 23 19 C3 C3 C3 128.841
23 19 4 C3 C3 N3 128.624
30 29 25 Car Car Car 120.150
29 25 20 Car Car Car 119.782
19 23 21 C3 C3 C3 128.841
23 21 5 C3 C3 C3 128.534
18 22 15 C3 C3 C3 119.653
22 15 3 C3 C3 C3 120.119
25 29 30 Car Car Car 120.150
29 30 28 Car Car Car 120.069
TORSION ANGLES
5 2 1 3 179.974
5 2 1 4 0.026
10 2 1 3 0.026
10 2 1 4 179.974
6 3 1 2 0.026
6 3 1 4 179.974
15 3 1 2 179.974
15 3 1 4 0.026
18 4 1 2 179.974
18 4 1 3 0.026
19 4 1 2 0.026
19 4 1 3 179.974
7 5 2 1 0.026
7 5 2 10 179.974
21 5 2 1 0.026
21 5 2 10 179.974
1 3 6 11 0.026
1 3 6 14 179.974
15 3 6 11 179.974
15 3 6 14 0.026
2 5 7 9 179.974
21 5 7 9 179.974
7 9 8 12 0.026
7 9 8 16 179.974
13 9 8 12 179.974
13 9 8 16 0.026
8 9 7 5 0.026
13 9 7 5 179.974
17 13 9 8 0.026
17 13 9 7 179.974
22 15 3 1 0.026
22 15 3 6 179.974
24 16 8 9 0.026
24 16 8 12 179.974
20 17 13 9 179.974
22 18 4 1 0.026
22 18 4 19 179.974
23 19 4 1 0.026
23 19 4 18 179.974
25 20 17 13 0.026
26 20 17 13 179.974
23 21 5 2 0.026
23 21 5 7 179.974
15 22 18 4 0.026
21 23 19 4 0.026
27 24 16 8 179.974
29 25 20 17 179.974
29 25 20 26 0.026
28 26 20 17 179.974
28 26 20 25 0.026
30 28 26 20 0.026
30 29 25 20 0.026
29 30 28 26 0.026
19 23 21 5 0.026
18 22 15 3 0.026
25 29 30 28 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
N 4 is chiral: counterclockwise
C 5 is chiral: clockwise
C 9 is chiral: counterclockwise
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