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discontinued |
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ID: B184491 CAS:discontinued Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)Cl)c(=O)[nH]c(=O)cc1 FORMULA: C9H11ClN2O5
MASS: 262.6470
EXACT MASS: 262.0356491
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 O 6
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N 1 0.0000
C 2 1.1511 0.0000
C 3 0.5809 1.5142 0.0000
N 4 1.0150 2.0825 0.5875 0.0000
C 5 1.7357 0.5878 2.0550 2.6358 0.0000
O 6 1.0470 0.5927 1.1732 1.7599 0.9541 0.0000
C 7 0.5881 1.5499 1.0083 1.1670 2.1293 1.5951
C 8 1.9560 0.9487 2.1244 2.7094 0.5816 0.9536
C 9 1.6285 0.9523 1.6619 2.2299 0.9486 0.5893
C 10 1.0191 2.1086 1.1670 1.0083 2.6942 2.0652
C 11 1.1750 2.3255 1.0114 0.5789 2.9081 2.1291
O 12 1.0125 1.4996 0.5917 1.0212 1.9324 0.9783
O 13 1.7583 2.9087 1.5456 1.0078 3.4907 2.6953
Cl 14 2.1588 1.0423 2.5565 3.1217 0.5893 1.5231
O 15 2.5392 1.5156 2.6788 3.2581 1.0385 1.5207
C 16 1.9801 1.5258 1.8420 2.3443 1.5201 1.0515
O 17 1.8942 1.8000 1.5909 1.9968 1.9542 1.2250
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 2.4462 0.0000
C 9 2.1841 0.5889 0.0000
C 10 0.5875 2.9683 2.6421 0.0000
C 11 1.0156 3.0783 2.6586 0.5861 0.0000
O 12 1.5493 1.8393 1.2919 1.7587 1.5511 0.0000
O 13 1.5483 3.6478 3.2072 1.0119 0.5833 2.0290
Cl 14 2.4490 1.0475 1.5220 3.0343 3.3277 2.4967
O 15 3.0306 0.5851 1.0458 3.5530 3.6498 2.3376
C 16 2.5647 1.0502 0.5905 2.9462 2.8498 1.3253
O 17 2.4753 1.5724 1.0158 2.7538 2.5488 1.0052
O 13 Cl 14 O 15 C 16 O 17
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O 13 0.0000
Cl 14 3.9094 0.0000
O 15 4.2141 1.2776 0.0000
C 16 3.3514 2.0721 1.2783 0.0000
O 17 2.9942 2.5353 1.8622 0.5867 0.0000
ATOMIC CHARGES
N 1 -0.2545113050
C 2 0.2261346531
C 3 0.3545403563
N 4 -0.1530501907
C 5 0.1620415237
O 6 -0.3314911081
C 7 0.0869599124
C 8 0.2008472063
C 9 0.1816784722
C 10 0.0814482495
C 11 0.2846011895
O 12 -0.2442832184
O 13 -0.2650073037
Cl 14 -0.1074855826
O 15 -0.2189550475
C 16 0.2141413201
O 17 -0.2176091270
BOND ANGLES
5 2 1 C3 C3 Nar 172.694
11 4 3 Car Nar Car 120.259
4 3 1 Nar Car Nar 120.609
1 2 5 Nar C3 C3 172.694
8 9 6 C3 C3 O3 108.069
9 6 2 C3 O3 C3 107.354
3 4 11 Car Nar Car 120.259
4 11 10 Nar Car Car 119.890
6 9 8 O3 C3 C3 108.069
9 8 5 C3 C3 C3 108.278
TORSION ANGLES
5 2 1 3 0.026
5 2 1 7 179.974
6 2 1 3 0.026
6 2 1 7 179.974
4 3 1 2 179.974
4 3 1 7 0.026
12 3 1 2 0.026
12 3 1 7 179.974
11 4 3 1 0.026
11 4 3 12 179.974
1 2 5 8 0.026
1 2 5 14 179.974
6 2 5 8 0.026
6 2 5 14 179.974
9 6 2 1 179.974
9 6 2 5 0.026
10 7 1 2 179.974
10 7 1 3 0.026
15 8 5 2 179.974
15 8 5 14 0.026
9 8 5 2 0.026
9 8 5 14 179.974
16 9 6 2 179.974
8 9 6 2 0.026
11 10 7 1 0.026
13 11 10 7 179.974
4 11 10 7 0.026
17 16 9 6 0.026
17 16 9 8 179.974
3 4 11 10 0.026
3 4 11 13 179.974
6 9 8 5 0.026
6 9 8 15 179.974
16 9 8 5 179.974
16 9 8 15 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 5 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 9 is chiral: clockwise
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