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ID: 1701407932 Supplier:Focus Synthesis LLC. SMILES:S(=O)(=O)(N1CCC1CN)c1cc(Br)ccc1.Cl FORMULA: C10H14BrClN2O2S
MASS: 341.6524
EXACT MASS: 339.9647884
INTERATOMIC DISTANCES
S 1 N 2 C 3 C 4 C 5 O 6
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S 1 0.0000
N 2 0.8295 0.0000
C 3 0.8253 1.6548 0.0000
C 4 1.5394 0.8371 2.3251 0.0000
C 5 1.5312 0.8252 2.3143 1.1714 0.0000
O 6 0.8170 1.1611 1.1702 1.4341 1.9863 0.0000
O 7 0.8295 1.1642 1.1730 2.0013 1.4272 1.6464
C 8 1.4125 2.1726 0.8133 2.6507 2.9376 1.2378
C 9 2.0050 1.1755 2.8303 0.8313 0.8255 2.1606
C 10 2.1686 2.9660 1.4167 3.4755 3.6982 2.0609
Br 11 2.8420 3.5860 2.1698 3.9737 4.3647 2.5423
Cl 12 2.0124 2.4661 1.8338 3.3022 2.5609 2.7810
N 13 2.1547 1.9883 2.5809 2.6475 1.5269 2.9243
C 14 1.4171 2.1721 0.8157 2.9492 2.6404 1.9665
C 15 2.0042 1.5317 2.6498 2.0050 0.8336 2.6419
C 16 2.1682 2.9619 1.4154 3.7065 3.4609 2.5667
C 17 2.4507 3.2802 1.6254 3.9203 3.9077 2.5952
H 18 1.3113 1.9422 1.0129 2.7634 2.2833 2.0156
O 7 C 8 C 9 C 10 Br 11 Cl 12
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O 7 0.0000
C 8 1.9678 0.0000
C 9 2.1586 3.3071 0.0000
C 10 2.5692 0.8253 4.1176 0.0000
Br 11 3.3413 1.4295 4.6894 0.8230 0.0000
Cl 12 1.3047 2.5746 3.3648 2.8283 3.6496 0.0000
N 13 1.4184 3.3843 2.3103 3.9411 4.7351 1.6469
C 14 1.2359 1.4213 3.3041 1.6480 2.4710 1.1916
C 15 1.5252 3.3877 1.5291 4.0659 4.8055 2.2729
C 16 2.0544 1.6476 4.1112 1.4337 2.1867 1.6544
C 17 2.5913 1.4205 4.4557 0.8250 1.4337 2.4485
H 18 0.8568 1.7667 3.0066 2.1146 2.9350 0.8210
N 13 C 14 C 15 C 16 C 17 H 18
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N 13 0.0000
C 14 2.4084 0.0000
C 15 0.8255 2.7293 0.0000
C 16 3.1316 0.8210 3.5272 0.0000
C 17 3.8237 1.4160 4.1137 0.8210 0.0000
H 18 1.9149 0.4961 2.2782 1.2504 1.9090 0.0000
ATOMIC CHARGES
S 1 0.0633040976
N 2 -0.1553392996
C 3 0.1226867498
C 4 0.0972916172
C 5 0.0999888280
O 6 -0.1527726348
O 7 -0.1527726348
C 8 0.0265995202
C 9 0.0383780362
C 10 0.0358971050
Br 11 -0.0489577729
Cl 12 -0.1453996612
N 13 -0.1298487649
C 14 0.0199397522
C 15 0.1269534637
C 16 0.0018751739
C 17 0.0067767633
H 18 0.1453996612
BOND ANGLES
4 9 5 C3 C3 C3 89.986
9 5 2 C3 C3 N3 90.820
10 17 16 Car Car Car 121.162
17 16 14 Car Car Car 119.166
5 9 4 C3 C3 C3 89.986
9 4 2 C3 C3 N3 89.590
16 17 10 Car Car Car 121.162
17 10 8 Car Car Car 118.805
TORSION ANGLES
4 2 1 3 179.974
4 2 1 6 0.026
4 2 1 7 179.974
5 2 1 3 0.026
5 2 1 6 179.974
5 2 1 7 0.026
8 3 1 2 179.974
8 3 1 6 0.026
8 3 1 7 179.974
14 3 1 2 0.026
14 3 1 6 179.974
14 3 1 7 0.026
9 4 2 1 179.974
9 4 2 5 0.026
9 5 2 1 179.974
9 5 2 4 0.026
15 5 2 1 0.026
15 5 2 4 179.974
10 8 3 1 179.974
10 8 3 14 0.026
4 9 5 2 0.026
4 9 5 15 179.974
11 10 8 3 179.974
17 10 8 3 0.026
16 14 3 1 179.974
16 14 3 8 0.026
13 15 5 2 0.026
13 15 5 9 179.974
17 16 14 3 0.026
10 17 16 14 0.026
5 9 4 2 0.026
16 17 10 8 0.026
16 17 10 11 179.974
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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