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ID: 1701407859 Supplier:Focus Synthesis LLC. SMILES:C(=O)(N[C@H](C(=O)O)CSCC(F)F)OC(C)(C)C FORMULA: C10H17F2NO4S
MASS: 285.3081
EXACT MASS: 285.0846355
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 O 5 O 6
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C 1 0.0000
C 2 1.5604 0.0000
N 3 0.8251 0.8546 0.0000
C 4 1.7202 0.8278 1.3591 0.0000
O 5 0.8270 2.2633 1.4220 2.5381 0.0000
O 6 0.8115 1.8575 1.4190 1.6234 1.4259 0.0000
O 7 2.5344 1.3447 2.0893 0.8167 3.3475 2.3984
C 8 1.4371 2.9886 2.1861 3.1104 0.8339 1.6595
S 9 2.4088 1.3376 1.5984 2.1384 2.8015 2.9872
C 10 3.6301 2.6504 2.8601 3.4271 3.8635 4.2743
O 11 1.5612 1.4938 1.6249 0.8217 2.3612 1.0868
C 12 2.3056 0.8297 1.5043 1.4750 2.9060 2.6835
F 13 4.4240 3.3181 3.6336 4.0396 4.6895 5.0333
F 14 4.1514 3.3717 3.4450 4.1754 4.2439 4.8603
C 15 3.2368 2.0077 2.4184 2.7199 3.6341 3.7769
C 16 2.1802 3.6889 2.8513 3.8875 1.4293 2.4700
C 17 1.6501 3.1562 2.4750 3.0570 1.4315 1.4403
C 18 2.1747 3.7342 2.9648 3.7534 1.6498 2.1769
H 19 3.1572 2.5183 2.4765 3.3436 3.2482 3.8821
O 7 C 8 S 9 C 10 O 11 C 12
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O 7 0.0000
C 8 3.9258 0.0000
S 9 2.3952 3.6315 0.0000
C 10 3.5510 4.6916 1.3211 0.0000
O 11 1.4223 2.7359 2.8271 4.1438 0.0000
C 12 1.5905 3.6895 0.8209 1.9872 2.2543 0.0000
F 13 4.0277 5.5192 2.0465 0.8309 4.8026 2.5648
F 14 4.3549 5.0443 2.0375 0.8249 4.8512 2.7745
C 15 2.7547 4.4656 0.8367 0.8304 3.4851 1.2457
C 16 4.7042 0.8105 4.1554 5.0826 3.5448 4.3292
C 17 3.8387 0.8238 4.0444 5.2139 2.4912 3.9408
C 18 4.5553 0.8161 4.4434 5.5056 3.2550 4.4678
H 19 3.6520 4.0557 1.2570 0.8186 3.9561 2.0727
F 13 F 14 C 15 C 16 C 17 C 18
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F 13 0.0000
F 14 1.0042 0.0000
C 15 1.3200 1.6553 0.0000
C 16 5.9126 5.3224 4.9709 0.0000
C 17 6.0267 5.6509 4.8778 1.4142 0.0000
C 18 6.3338 5.8416 5.2785 0.8247 0.8065 0.0000
H 19 1.5923 1.0013 1.3086 4.3724 4.6506 4.8587
H 19
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H 19 0.0000
ATOMIC CHARGES
C 1 0.4213865295
C 2 0.2118094169
N 3 -0.1579731074
C 4 0.3852113784
O 5 -0.4407887257
O 6 -0.2245535219
O 7 -0.2437148005
C 8 0.1378772498
S 9 -0.1324872395
C 10 0.2566938318
O 11 -0.2437148005
C 12 0.0910504826
F 13 -0.2076483172
F 14 -0.2076483172
C 15 0.1199403240
C 16 0.0437421798
C 17 0.0437421798
C 18 0.0437421798
H 19 0.1033330778
BOND ANGLES
12 2 3 C3 C3 Nam 126.529
2 3 1 C3 Nam C2 136.546
3 2 12 Nam C3 C3 126.529
TORSION ANGLES
4 2 3 1 0.026
12 2 3 1 179.974
2 3 1 5 179.974
2 3 1 6 0.026
7 4 2 3 179.974
7 4 2 12 0.026
11 4 2 3 0.026
11 4 2 12 179.974
8 5 1 3 179.974
8 5 1 6 0.026
16 8 5 1 179.974
17 8 5 1 0.026
18 8 5 1 0.026
15 9 12 2 179.974
13 10 15 9 179.974
14 10 15 9 179.974
19 10 15 9 0.026
3 2 12 9 0.026
4 2 12 9 179.974
10 15 9 12 179.974
CHIRAL ATOMS
C 2 is chiral: counterclockwise
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