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(Z)-2-(tert-Methoxycarbonyl Methoxyimino)-2-(2- Aminothiazol-4-yl) acetic acid |
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ID: B184449 CAS:80544-17-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(/C(=N/OCC(=O)OC)C(=O)O)nc(sc1)C FORMULA: C9H10N2O5S
MASS: 258.2511
EXACT MASS: 258.0310424
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7354 0.0000
N 3 0.7500 1.3234 0.0000
C 4 0.7392 1.3188 1.1985 0.0000
C 5 1.2822 0.7458 1.9917 1.5516 0.0000
C 6 1.2010 1.9132 0.7362 1.1936 2.4698 0.0000
S 7 1.2031 1.9172 1.1993 0.7405 2.2725 0.7396
N 8 1.2875 0.7463 1.5569 1.9882 1.2885 2.2716
C 9 3.2334 2.5750 3.4746 3.8924 2.6808 4.2064
C 10 2.5750 1.9719 2.7570 3.2672 2.2342 3.4919
O 11 1.4792 1.2822 2.2264 1.3680 0.7354 2.5061
O 12 1.9596 1.2875 2.2923 2.6053 1.4879 3.0033
O 13 3.3997 2.6808 3.7800 3.9773 2.5750 4.4870
O 14 1.9610 1.2885 2.6112 2.2974 0.7463 3.1620
O 15 3.8625 3.2458 4.0116 4.5511 3.4115 4.7478
C 16 1.9235 2.6084 1.3184 1.9145 3.2025 0.7442
C 17 4.5149 3.8625 4.7124 5.1797 3.9338 5.4483
S 7 N 8 C 9 C 10 O 11 O 12
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S 7 0.0000
N 8 2.4760 0.0000
C 9 4.4318 1.9596 0.0000
C 10 3.7589 1.2875 0.7354 0.0000
O 11 2.0975 1.9610 3.3997 2.9696 0.0000
O 12 3.1624 0.7354 1.2875 0.7463 2.2233 0.0000
O 13 4.5967 2.2233 0.7458 1.2822 3.2334 1.4879
O 14 3.0138 1.4792 2.2233 1.9610 1.2875 1.2822
O 15 5.0441 2.5750 0.7463 1.2875 4.1361 1.9719
C 16 1.3186 2.8637 4.7333 4.0021 3.2477 3.5981
C 17 5.7093 3.2334 1.2875 1.9596 4.6355 2.5750
O 13 O 14 O 15 C 16 C 17
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O 13 0.0000
O 14 1.9596 0.0000
O 15 1.2885 2.9696 0.0000
C 16 5.0849 3.8792 5.2104 0.0000
C 17 1.4879 3.3997 0.7354 5.9310 0.0000
ATOMIC CHARGES
C 1 0.1152917196
C 2 0.2165999689
N 3 -0.2408350673
C 4 0.0575028888
C 5 0.4097877039
C 6 0.0886812303
S 7 -0.0701708496
N 8 -0.0740315147
C 9 0.3651340277
C 10 0.3465612256
O 11 -0.2386720482
O 12 -0.3647317744
O 13 -0.2458120816
O 14 -0.2386720482
O 15 -0.4417746380
C 16 0.0594164532
C 17 0.2557248039
BOND ANGLES
7 6 3 S2 Car Nar 108.710
6 3 1 Car Nar Car 107.817
3 6 7 Nar Car S2 108.710
6 7 4 Car S2 Car 107.501
TORSION ANGLES
5 2 1 3 179.974
5 2 1 4 0.026
8 2 1 3 0.026
8 2 1 4 179.974
6 3 1 2 179.974
6 3 1 4 0.026
7 4 1 2 179.974
7 4 1 3 0.026
11 5 2 1 0.026
11 5 2 8 179.974
14 5 2 1 179.974
14 5 2 8 0.026
16 6 3 1 179.974
7 6 3 1 0.026
6 7 4 1 0.026
12 8 2 1 179.974
12 8 2 5 0.026
13 9 10 12 0.026
15 9 10 12 179.974
9 10 12 8 179.974
10 12 8 2 179.974
17 15 9 10 179.974
17 15 9 13 0.026
3 6 7 4 0.026
16 6 7 4 179.974
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