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Sibutramine.HCl |
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ID: B187330 CAS:125494-59-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1(C(N(C)C)CC(C)C)(c2ccc(cc2)Cl)CCC1.Cl FORMULA: C17H27Cl2N
MASS: 316.3090
EXACT MASS: 315.1520552
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 C 5 C 6
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C 1 0.0000
C 2 0.8368 0.0000
C 3 0.8183 1.4250 0.0000
N 4 1.4388 0.8250 1.6436 0.0000
C 5 1.4334 0.8233 2.1754 1.4321 0.0000
C 6 1.4347 1.6466 0.8333 1.4167 2.4699 0.0000
C 7 1.4250 2.1867 0.8305 2.4741 2.8583 1.4393
C 8 2.4720 2.9727 1.6538 2.8500 3.7764 1.4333
C 9 0.8279 1.0218 1.6328 1.8420 1.0404 2.2437
C 10 0.8279 1.6518 1.0068 2.2474 2.1068 1.8370
C 11 2.1896 2.4771 1.4393 2.1769 3.3004 0.8305
C 12 2.1777 2.8583 1.4333 2.9693 3.5936 1.6579
Cl 13 3.2995 3.7792 2.4812 3.5863 4.5901 2.1851
Cl 14 1.6606 1.3151 2.4711 2.0269 0.6194 2.9135
C 15 1.1708 1.7528 1.7350 2.5247 1.8619 2.5200
C 16 2.1875 1.4250 2.8500 1.6538 0.8233 2.9670
C 17 1.6625 1.4321 1.4311 0.8233 2.1856 0.8161
C 18 2.1896 1.4238 2.4669 0.8233 1.6500 2.1688
C 19 2.8583 2.1769 3.5854 2.4771 1.4250 3.7713
C 20 2.4762 1.6394 2.9614 1.4250 1.4238 2.8417
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.4280 0.0000
C 9 2.0937 3.2785 0.0000
C 10 1.0230 2.3944 1.1708 0.0000
C 11 1.6583 0.8275 3.0159 2.3969 0.0000
C 12 0.8233 0.8250 2.9002 1.8446 1.4352 0.0000
Cl 13 2.1865 0.8275 4.1049 3.1879 1.4250 1.4352
Cl 14 3.0349 4.1200 0.9667 2.1375 3.7350 3.8240
C 15 1.8437 3.2204 0.8279 0.8279 3.1696 2.6592
C 16 3.5955 4.3605 1.8619 2.9133 3.7792 4.2833
C 17 2.1865 2.1785 2.3244 2.3214 1.4250 2.4741
C 18 3.2973 3.5873 2.4023 3.0156 2.8500 3.7740
C 19 4.2833 5.1448 2.3528 3.4969 4.5901 5.0121
C 20 3.7740 4.2750 2.4066 3.2843 3.5863 4.3555
Cl 13 Cl 14 C 15 C 16 C 17 C 18
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Cl 13 0.0000
Cl 14 4.9457 0.0000
C 15 4.0157 1.6572 0.0000
C 16 5.1468 1.1820 2.6775 0.0000
C 17 2.8500 2.7391 2.8333 2.4771 0.0000
C 18 4.2750 2.2618 3.1734 1.4321 1.4250 0.0000
C 19 5.9420 1.4428 3.0974 0.8233 3.3004 2.1856
C 20 5.0045 1.9370 3.2322 0.8250 2.1769 0.8233
C 19 C 20
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C 19 0.0000
C 20 1.4321 0.0000
ATOMIC CHARGES
C 1 0.0323237081
C 2 0.0612220290
C 3 -0.0214876526
N 4 -0.2713041406
C 5 0.0162777178
C 6 -0.0033777164
C 7 -0.0033777164
C 8 0.0576517696
C 9 0.0053575345
C 10 0.0053575345
C 11 0.0110718347
C 12 0.0110718347
Cl 13 -0.0822447092
Cl 14 0.0000000000
C 15 0.0007377487
C 16 0.0013472468
C 17 0.0896406501
C 18 0.0896406501
C 19 0.0000458384
C 20 0.0000458384
BOND ANGLES
11 8 12 Car Car Car 120.566
8 12 7 Car Car Car 120.069
15 9 1 C3 C3 C3 90.000
1 9 15 C3 C3 C3 90.000
9 15 10 C3 C3 C3 90.000
12 8 11 Car Car Car 120.566
8 11 6 Car Car Car 119.652
TORSION ANGLES
4 2 1 3 0.026
4 2 1 9 179.974
4 2 1 10 179.974
5 2 1 3 179.974
5 2 1 9 0.026
5 2 1 10 0.026
6 3 1 2 0.026
6 3 1 9 179.974
6 3 1 10 179.974
7 3 1 2 179.974
7 3 1 9 0.026
7 3 1 10 0.026
17 4 2 1 0.026
17 4 2 5 179.974
18 4 2 1 179.974
18 4 2 5 0.026
16 5 2 1 179.974
16 5 2 4 0.026
11 6 3 1 179.974
11 6 3 7 0.026
12 7 3 1 179.974
12 7 3 6 0.026
13 8 12 7 179.974
11 8 12 7 0.026
15 9 1 2 179.974
15 9 1 3 0.026
15 9 1 10 0.026
15 10 1 2 0.026
15 10 1 3 179.974
15 10 1 9 0.026
8 11 6 3 0.026
8 12 7 3 0.026
9 15 10 1 0.026
19 16 5 2 179.974
20 16 5 2 0.026
1 9 15 10 0.026
12 8 11 6 0.026
13 8 11 6 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
N 4 is chiral: counterclockwise
C 16 is chiral: counterclockwise
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