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Zopiclone-d4 |
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ID: B187334 CAS:43200-80-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(c2c(C1=O)nccn2)OC(=O)N1C(C(N(CC1)C)([2H])[2H])([2H])[2H])c1ncc(cc1)Cl FORMULA: C17H13ClD4N6O3
MASS: 392.8329
EXACT MASS: 392.1301731
INTERATOMIC DISTANCES
N 1 C 2 N 3 C 4 C 5 C 6
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N 1 0.0000
C 2 3.1087 0.0000
N 3 2.6517 0.8219 0.0000
C 4 0.8250 2.4690 2.1840 0.0000
C 5 0.8305 3.8716 3.4672 1.4321 0.0000
C 6 3.9169 0.8191 1.4199 3.2881 4.6880 0.0000
C 7 1.4333 4.0879 3.8356 1.6538 0.8233 4.9028
C 8 1.6466 3.6181 3.5204 1.4250 1.4238 4.4096
C 9 1.8282 1.4220 0.8249 1.4293 2.6477 2.1711
O 10 1.5266 1.6440 1.4321 0.8250 2.2407 2.4631
N 11 4.2914 1.4252 1.6411 3.7722 5.1022 0.8267
C 12 0.8269 3.1584 2.5246 1.4301 1.4375 3.9129
C 13 3.1665 1.4319 0.8219 2.8512 3.9970 1.6547
N 14 1.4208 3.9410 3.2615 2.1743 1.6497 4.6716
N 15 2.1851 4.9028 4.6583 2.4771 1.4250 5.7153
N 16 2.4662 4.0993 4.1320 2.1728 2.1720 4.8469
O 17 1.4321 4.5386 4.0405 2.1848 0.8250 5.3432
O 18 1.6412 2.1802 1.4321 1.6475 2.4511 2.8520
H 19 2.7333 0.8250 1.3117 1.9756 3.4068 1.5167
H 20 3.3665 0.8309 1.5986 2.6069 4.0369 1.1625
C 21 3.9701 1.6514 1.4231 3.5909 4.7996 1.4348
H 22 4.1181 1.1626 1.9681 3.3872 4.8192 0.8250
H 23 4.6080 1.5212 2.2283 3.9169 5.3432 0.8250
C 24 1.4292 2.5857 1.8534 1.6461 2.1908 3.2726
C 25 2.1739 4.2286 3.4669 2.8487 2.4729 4.8821
C 26 2.4694 3.8252 3.0178 2.9676 2.9767 4.3910
C 27 2.1795 3.0059 2.1948 2.4694 2.8625 3.5668
Cl 28 3.2927 4.3610 3.5392 3.7724 3.7804 4.8300
C 29 5.1190 2.1821 2.4690 4.5878 5.9284 1.4343
C 30 2.8583 5.2676 5.1372 2.9727 2.1785 6.0583
C 31 2.9653 4.9070 4.9012 2.8458 2.4633 5.6619
C 7 C 8 C 9 O 10 N 11 C 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 3.0578 2.8292 0.0000
O 10 2.4587 2.0885 0.8277 0.0000
N 11 5.4226 5.0142 2.4661 2.9670 0.0000
C 12 2.1892 2.4735 1.7433 1.8302 4.1312 0.0000
C 13 4.4695 4.2438 1.4220 2.1802 1.4341 2.8376
N 14 2.4729 2.9646 2.5190 2.6451 4.8214 0.8167
N 15 0.8233 1.4321 3.8763 3.2797 6.2450 2.8625
N 16 1.4218 0.8197 3.5127 2.7181 5.5222 3.2932
O 17 1.4280 2.1794 3.2174 2.9517 5.6799 1.6574
O 18 3.0513 3.0465 0.8277 1.4319 2.9712 1.1941
H 19 3.4861 2.9234 1.4507 1.2105 2.2317 2.9942
H 20 4.0861 3.4808 1.9754 1.8420 1.9740 3.6017
C 21 5.2329 4.9434 2.1766 2.8552 0.8299 3.6654
H 22 4.8959 4.2932 2.5615 2.5939 1.5954 4.2717
H 23 5.4708 4.8964 2.9369 3.1029 1.3068 4.6779
C 24 2.8625 2.9687 1.1927 1.6414 3.3914 0.8275
C 25 3.2962 3.7692 2.8421 3.1692 4.8934 1.4187
C 26 3.7804 4.1160 2.5461 3.0692 4.2914 1.6424
C 27 3.5978 3.7726 1.7762 2.3962 3.4930 1.4250
Cl 28 4.5911 4.9392 3.2017 3.8084 4.5992 2.4657
C 29 6.2342 5.7986 3.2939 3.7756 0.8279 4.9500
C 30 1.4250 1.6497 4.4019 3.7132 6.6599 3.5997
C 31 1.6400 1.4208 4.2409 3.4736 6.3271 3.7740
C 13 N 14 N 15 N 16 O 17 O 18
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C 13 0.0000
N 14 3.4586 0.0000
N 15 5.2831 2.9727 0.0000
N 16 4.8983 3.7661 1.6500 0.0000
O 17 4.4627 1.4333 1.6466 2.8497 0.0000
O 18 1.6440 1.8513 3.8248 3.8180 2.8336 0.0000
H 19 2.0980 3.8097 4.2783 3.3304 4.1493 2.2773
H 20 2.2627 4.4139 4.8652 3.8096 4.7828 2.7969
C 21 0.8279 4.2790 6.0525 5.5464 5.2863 2.4719
H 22 2.4044 5.0697 5.6779 4.6010 5.5456 3.3403
H 23 2.4600 5.4538 6.2639 5.2289 6.0401 3.6559
C 24 2.0423 1.4301 3.5997 3.7686 2.4849 0.4241
C 25 3.4690 0.8233 3.7764 4.5773 2.1835 2.0485
C 26 2.8581 1.4292 4.3646 4.9356 2.8625 1.7195
C 27 2.0599 1.6502 4.2875 4.5794 2.9813 0.9743
Cl 28 3.2058 2.1811 5.1489 5.7589 3.5978 2.4005
C 29 2.1898 5.6255 7.0552 6.2704 6.5072 3.7801
C 30 5.8237 3.7792 0.8275 1.4271 2.4741 4.4672
C 31 5.6473 4.1128 1.4290 0.8192 2.9671 4.4586
H 19 H 20 C 21 H 22 H 23 C 24
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H 19 0.0000
H 20 0.6337 0.0000
C 21 2.4578 2.4066 0.0000
H 22 1.4183 0.8132 2.2598 0.0000
H 23 1.9858 1.4231 2.0983 0.6368 0.0000
C 24 2.6174 3.1662 2.8685 3.7412 4.0729 0.0000
C 25 4.2472 4.8118 4.2467 5.3878 5.6952 1.6500
C 26 3.9966 4.5014 3.5845 4.9838 5.2154 1.4280
C 27 3.2212 3.7009 2.8203 4.1622 4.3910 0.8233
Cl 28 4.6405 5.0961 3.8224 5.4956 5.6506 2.1802
C 29 2.9450 2.5733 1.4341 1.9809 1.4534 4.1966
C 30 4.5649 5.1038 6.5555 5.9120 6.5254 4.2875
C 31 4.1461 4.6287 6.3219 5.4189 6.0476 4.3539
C 25 C 26 C 27 Cl 28 C 29 C 30
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C 25 0.0000
C 26 0.8269 0.0000
C 27 1.4301 0.8250 0.0000
Cl 28 1.4292 0.8233 1.4280 0.0000
C 29 5.6568 5.0150 4.2385 5.2478 0.0000
C 30 4.5901 5.1509 5.0170 5.9460 7.4476 0.0000
C 31 4.9361 5.3971 5.1387 6.2141 7.0824 0.8251
C 31
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C 31 0.0000
ATOMIC CHARGES
N 1 -0.1998253219
C 2 0.0314038118
N 3 -0.2540289697
C 4 0.2991556710
C 5 0.2756680186
C 6 0.0162748041
C 7 0.1538312577
C 8 0.1413411128
C 9 0.4059186460
O 10 -0.4124934831
N 11 -0.2786886049
C 12 0.1405394943
C 13 0.1132431583
N 14 -0.2277990095
N 15 -0.2362223350
N 16 -0.2394842983
O 17 -0.2677320377
O 18 -0.2261539643
H 19 0.0478305072
H 20 0.0478305072
C 21 0.0934430652
H 22 0.0442311240
H 23 0.0442311240
C 24 0.0356840355
C 25 0.1116407575
C 26 0.0768942277
C 27 0.0158449695
Cl 28 -0.0806211421
C 29 0.0891195262
C 30 0.1196243093
C 31 0.1192990384
BOND ANGLES
8 7 5 Car Car C2 119.492
7 5 1 Car C2 Nam 120.150
6 11 21 C3 N3 C3 120.024
11 21 13 N3 C3 C3 119.776
26 25 14 Car Car Nar 120.009
25 14 12 Car Nar Car 119.774
30 31 16 Car Car Nar 120.434
31 16 8 Car Nar Car 120.218
5 7 8 C2 Car Car 119.492
7 8 4 Car Car C3 90.576
14 25 26 Nar Car Car 120.009
25 26 27 Car Car Car 119.923
16 31 30 Nar Car Car 120.434
31 30 15 Car Car Nar 119.698
21 11 6 C3 N3 C3 120.024
11 6 2 N3 C3 C3 119.995
TORSION ANGLES
6 2 3 9 179.974
6 2 3 13 0.026
19 2 3 9 0.026
19 2 3 13 179.974
20 2 3 9 0.026
20 2 3 13 179.974
2 3 9 10 0.026
2 3 9 18 179.974
13 3 9 10 179.974
13 3 9 18 0.026
8 4 1 5 0.026
8 4 1 12 179.974
10 4 1 5 179.974
10 4 1 12 0.026
7 5 1 4 0.026
7 5 1 12 179.974
17 5 1 4 179.974
17 5 1 12 0.026
22 6 2 3 179.974
22 6 2 19 0.026
22 6 2 20 0.026
23 6 2 3 179.974
23 6 2 19 0.026
23 6 2 20 0.026
11 6 2 3 0.026
11 6 2 19 179.974
11 6 2 20 179.974
15 7 5 1 179.974
15 7 5 17 0.026
8 7 5 1 0.026
8 7 5 17 179.974
16 8 4 1 179.974
16 8 4 10 0.026
7 8 4 1 0.026
7 8 4 10 179.974
3 9 10 4 179.974
18 9 10 4 0.026
9 10 4 1 0.026
9 10 4 8 179.974
29 11 21 13 179.974
6 11 21 13 0.026
14 12 1 4 179.974
14 12 1 5 0.026
24 12 1 4 0.026
24 12 1 5 179.974
21 13 3 2 0.026
21 13 3 9 179.974
25 14 12 1 179.974
25 14 12 24 0.026
30 15 7 5 179.974
30 15 7 8 0.026
31 16 8 4 179.974
31 16 8 7 0.026
11 21 13 3 0.026
27 24 12 1 179.974
27 24 12 14 0.026
26 25 14 12 0.026
28 26 27 24 179.974
25 26 27 24 0.026
26 27 24 12 0.026
31 30 15 7 0.026
30 31 16 8 0.026
5 7 8 4 0.026
5 7 8 16 179.974
15 7 8 4 179.974
15 7 8 16 0.026
14 25 26 27 0.026
14 25 26 28 179.974
16 31 30 15 0.026
21 11 6 2 0.026
21 11 6 22 179.974
21 11 6 23 179.974
29 11 6 2 179.974
29 11 6 22 0.026
29 11 6 23 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
N 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 6 is chiral: counterclockwise
N 11 is chiral: counterclockwise
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