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ID: Supplier:Focus Synthesis LLC. SMILES:S(=O)(=O)(c1c(OC)cccc1)N[C@@H]1CN(C(=O)OC(C)(C)C)CCC1 FORMULA: C17H26N2O5S
MASS: 370.4637
EXACT MASS: 370.1562429
INTERATOMIC DISTANCES
S 1 C 2 C 3 N 4 N 5 O 6
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S 1 0.0000
C 2 2.9580 0.0000
C 3 0.8265 3.2861 0.0000
N 4 2.4666 0.8164 2.9683 0.0000
N 5 0.8292 2.8456 1.6556 2.1782 0.0000
O 6 2.8283 0.8301 2.9455 1.4211 2.9536 0.0000
O 7 0.8316 2.1730 1.1704 1.7980 1.1801 1.9968
O 8 0.8332 3.7667 1.1690 3.2174 1.1763 3.6615
C 9 1.6451 1.4181 2.1808 0.8216 1.4275 1.6332
C 10 1.4262 2.1729 2.1827 1.4275 0.8216 2.4585
O 11 3.7530 0.8135 4.0996 1.4102 3.5729 1.4295
C 12 1.4390 2.9630 0.8341 2.8555 2.1979 2.4453
C 13 3.5662 1.4231 3.5665 2.1675 3.7584 0.8223
C 14 2.9756 1.4221 3.5987 0.8289 2.4779 2.1798
C 15 1.4351 4.1106 0.8245 3.7755 2.1929 3.7494
O 16 1.6534 2.1726 1.4313 2.1804 2.1929 1.6218
C 17 2.8527 2.1708 3.5926 1.4249 2.1776 2.8459
C 18 2.1818 2.4611 2.9752 1.6447 1.4267 2.9576
C 19 2.1936 3.5897 1.4390 3.5970 2.9904 2.9519
C 20 3.7400 2.1758 3.5531 2.8401 4.0945 1.4190
C 21 4.2451 1.6368 4.3221 2.4531 4.3332 1.4168
C 22 4.3327 2.1731 4.2534 2.9560 4.5686 1.6446
C 23 2.4701 2.1862 2.1748 2.4793 2.9787 1.4201
C 24 2.1960 4.5934 1.4413 4.3722 2.9902 4.1096
C 25 2.4805 4.3616 1.6540 4.2880 3.3096 3.7624
O 7 O 8 C 9 C 10 O 11 C 12
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O 7 0.0000
O 8 1.6648 0.0000
C 9 1.0184 2.4044 0.0000
C 10 1.2477 1.9805 0.8253 0.0000
O 11 2.9813 4.5499 2.1610 2.8377 0.0000
C 12 1.2471 1.9877 2.1872 2.4838 3.7566 0.0000
C 13 2.7414 4.3943 2.4554 3.2807 1.6449 2.9414
C 14 2.4483 3.6256 1.4325 1.6563 1.6305 3.6022
C 15 1.9806 1.2476 2.9740 2.8613 4.9241 1.4301
O 16 1.0198 2.4088 1.6545 2.1896 2.9518 0.8235
C 17 2.5445 3.3524 1.6448 1.4266 2.4554 3.7826
C 18 2.0685 2.5822 1.4250 0.8237 2.9513 3.3074
C 19 2.0716 2.5848 2.9818 3.3102 4.3464 0.8265
C 20 2.9668 4.5328 2.9499 3.7547 2.4710 2.8078
C 21 3.4135 5.0783 2.9454 3.7533 1.4304 3.7325
C 22 3.5192 5.1520 3.2777 4.1030 2.1766 3.5569
C 23 1.7988 3.2150 2.1889 2.8629 2.8495 1.4131
C 24 2.5889 2.0704 3.6071 3.6076 5.3981 1.6644
C 25 2.6148 2.6092 3.6017 3.7865 5.1366 1.4327
C 13 C 14 C 15 O 16 C 17 C 18
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C 13 0.0000
C 14 2.8451 0.0000
C 15 4.3325 4.3708 0.0000
O 16 2.1516 2.9788 2.1809 0.0000
C 17 3.5776 0.8250 4.2878 3.2993 0.0000
C 18 3.7591 1.4301 3.6022 2.9781 0.8216 0.0000
C 19 3.2730 4.3738 1.6504 1.4322 4.5973 4.1338
C 20 0.8261 3.5822 4.2379 2.1376 4.2649 4.3389
C 21 0.8075 2.9570 5.1051 2.9290 3.7595 4.0978
C 22 0.8223 3.5788 4.9801 2.8221 4.3438 4.5689
C 23 1.6349 3.3081 2.8432 0.8167 3.7819 3.5983
C 24 4.5767 5.0334 0.8261 2.4878 5.0268 4.3777
C 25 4.1057 5.0268 1.4198 2.1891 5.1540 4.5989
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 2.9289 0.0000
C 21 4.0804 1.4179 0.0000
C 22 3.7456 0.8338 0.8108 0.0000
C 23 1.6381 1.3946 2.4423 2.1598 0.0000
C 24 1.4433 4.3325 5.3772 5.1297 2.9748 0.0000
C 25 0.8328 3.7454 4.9131 4.5681 2.4708 0.8250
C 25
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C 25 0.0000
ATOMIC CHARGES
S 1 0.0797488826
C 2 0.4046843090
C 3 0.1572587790
N 4 -0.2445319187
N 5 -0.0774231154
O 6 -0.4417877089
O 7 -0.1514970505
O 8 -0.1514970505
C 9 0.1159358830
C 10 0.1175979914
O 11 -0.2261964654
C 12 0.1572342447
C 13 0.1378299091
C 14 0.0968256437
C 15 0.0230700882
O 16 -0.4700728956
C 17 0.0231679809
C 18 0.0228376239
C 19 0.0382912749
C 20 0.0437415187
C 21 0.0437415187
C 22 0.0437415187
C 23 0.2525286635
C 24 0.0015749440
C 25 0.0031954311
BOND ANGLES
4 14 17 Nam C3 C3 118.984
14 17 18 C3 C3 C3 120.587
25 19 12 Car Car Car 119.408
19 12 3 Car Car Car 120.126
12 19 25 Car Car Car 119.408
19 25 24 Car Car Car 121.064
17 14 4 C3 C3 Nam 118.984
14 4 9 C3 Nam C3 120.436
TORSION ANGLES
6 2 4 9 0.026
6 2 4 14 179.974
11 2 4 9 179.974
11 2 4 14 0.026
12 3 1 5 179.974
12 3 1 7 0.026
12 3 1 8 179.974
15 3 1 5 0.026
15 3 1 7 179.974
15 3 1 8 0.026
2 4 9 10 179.974
14 4 9 10 0.026
10 5 1 3 179.974
10 5 1 7 0.026
10 5 1 8 179.974
13 6 2 4 179.974
13 6 2 11 0.026
4 9 10 5 179.974
4 9 10 18 0.026
9 10 5 1 0.026
18 10 5 1 179.974
16 12 3 1 0.026
16 12 3 15 179.974
19 12 3 1 179.974
19 12 3 15 0.026
20 13 6 2 179.974
21 13 6 2 0.026
22 13 6 2 179.974
4 14 17 18 0.026
24 15 3 1 179.974
24 15 3 12 0.026
23 16 12 3 179.974
23 16 12 19 0.026
14 17 18 10 0.026
17 18 10 9 0.026
17 18 10 5 179.974
25 19 12 3 0.026
25 19 12 16 179.974
25 24 15 3 0.026
19 25 24 15 0.026
12 19 25 24 0.026
17 14 4 2 179.974
17 14 4 9 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
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