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ID: B187328 CAS:16590-41-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@]123[C@@]4([C@@H](N(CC5CC5)CC3)Cc3c1c(O[C@H]2C(=O)CC4)c(cc3)O)O.Cl FORMULA: C20H24ClNO4
MASS: 377.8619
EXACT MASS: 377.1393859
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.7204 0.0000
C 3 0.7167 1.2435 0.0000
C 4 0.7168 1.2458 1.2414 0.0000
C 5 1.2414 1.8990 0.7168 1.4333 0.0000
O 6 1.2296 1.9428 1.1976 0.9397 0.8531 0.0000
C 7 1.2417 0.7132 1.4337 1.8967 2.1505 2.4352
N 8 1.6994 1.0119 2.0234 2.2535 2.7369 2.9279
C 9 1.2435 1.4333 0.7204 1.8990 1.2458 1.9024
C 10 1.4337 1.2393 1.2417 2.1505 1.8967 2.4192
C 11 0.7248 0.8780 0.5517 1.4292 1.2652 1.6738
C 12 1.2399 0.7125 1.8936 1.4352 2.4812 2.3196
C 13 1.2377 1.4352 1.8922 0.7125 2.1458 1.5777
C 14 2.3992 1.7295 2.6387 2.9734 3.3547 3.6209
C 15 1.8962 2.4849 1.2414 2.1500 0.7167 1.4802
C 16 1.5545 1.1766 1.5176 2.2574 2.2066 2.6501
C 17 2.7888 2.0719 3.1584 3.2542 3.8710 4.0147
C 18 2.9986 2.2887 3.4892 3.3299 4.1779 4.1814
C 19 3.4687 2.7484 3.8661 3.8880 4.5766 4.6864
C 20 1.8976 2.1500 1.2435 2.4849 1.4372 2.2544
C 21 1.4250 1.2363 2.1417 1.2342 2.5759 2.1721
O 22 1.4316 0.7112 1.8933 1.8959 2.5815 2.6506
O 23 1.8873 2.1463 2.4735 1.2321 2.5749 1.8392
C 24 2.1500 2.5850 1.4333 2.5840 1.2414 2.0882
O 25 2.4807 3.1242 1.8936 2.5830 1.2393 1.7393
Cl 26 2.7142 2.6032 2.2788 3.4148 2.7043 3.4465
C 7 N 8 C 9 C 10 C 11 C 12
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C 7 0.0000
N 8 0.6195 0.0000
C 9 1.2393 1.8538 0.0000
C 10 0.7167 1.2610 0.7132 0.0000
C 11 0.8913 1.4962 0.5736 0.7573 0.0000
C 12 1.2357 1.1634 2.1458 1.8909 1.5873 0.0000
C 13 2.1484 2.3254 2.4812 2.5815 1.9471 1.2458
C 14 1.2091 0.7208 2.3246 1.6335 2.0900 1.8223
C 15 2.5844 3.1997 1.4372 2.1505 1.7090 3.1218
C 16 0.5039 0.9310 1.0759 0.3748 0.9821 1.7396
C 17 1.7431 1.1351 2.9476 2.2883 2.6296 1.9070
C 18 2.1673 1.5562 3.4065 2.8072 3.0028 1.8980
C 19 2.4557 1.8448 3.6582 2.9908 3.3408 2.4870
C 20 1.8949 2.4868 0.7167 1.2393 1.2841 2.8625
C 21 1.8901 1.8818 2.5769 2.4756 2.0041 0.7184
O 22 0.7125 0.4502 1.8909 1.4292 1.4256 0.7132
O 23 2.8596 3.0174 3.1175 3.2762 2.6108 1.8959
C 24 2.4828 3.0965 1.2435 1.8964 1.7158 3.2809
O 25 3.2816 3.8926 2.1505 2.8637 2.3966 3.7205
Cl 26 2.0088 2.3817 1.5585 1.3643 1.9897 3.2352
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.0283 0.0000
C 15 2.8625 3.7418 0.0000
C 16 2.5957 1.2588 2.5093 0.0000
C 17 3.1517 0.7145 4.3271 1.9174 0.0000
C 18 3.0745 1.3792 4.7094 2.4549 0.7105 0.0000
C 19 3.7079 1.3758 5.0400 2.6177 0.7130 0.7126
C 20 3.1218 2.8550 1.2458 1.6078 3.5252 4.0409
C 21 0.7147 2.5317 3.2761 2.3862 2.5415 2.3904
O 22 1.8967 1.1318 3.1209 1.1769 1.3681 1.5971
O 23 0.7112 3.7090 3.2753 3.3042 3.7750 3.6141
C 24 3.2801 3.5294 0.7168 2.2711 4.1776 4.6500
O 25 3.2793 4.4502 0.7132 3.2220 5.0243 5.3824
Cl 26 3.9181 2.3899 2.5846 1.5126 3.1022 3.7575
C 19 C 20 C 21 O 22 O 23 C 24
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C 19 0.0000
C 20 4.2235 0.0000
C 21 3.0478 3.2769 0.0000
O 22 2.0375 2.5790 1.4316 0.0000
O 23 4.2823 3.7170 1.2375 2.5796 0.0000
C 24 4.8844 0.7204 3.5750 3.1202 3.7831 0.0000
O 25 5.7364 1.8967 3.7831 3.7869 3.5750 1.2375
Cl 26 3.7092 1.3401 3.8395 2.6860 4.5967 1.9817
O 25 Cl 26
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O 25 0.0000
Cl 26 3.2118 0.0000
ATOMIC CHARGES
C 1 0.0935241080
C 2 0.1476702049
C 3 0.0167200677
C 4 0.2283732734
C 5 0.1734918283
O 6 -0.4684414740
C 7 0.0904140135
N 8 -0.2714836427
C 9 -0.0214183925
C 10 0.0445850351
C 11 0.0278502921
C 12 0.0401072528
C 13 0.1907273398
C 14 0.0720881141
C 15 0.2289546127
C 16 0.0726751210
C 17 0.0159917830
C 18 0.0014282284
C 19 0.0014282284
C 20 -0.0010435052
C 21 0.0708980145
O 22 -0.2238017792
O 23 -0.2922786098
C 24 0.0448742155
O 25 -0.2833343297
Cl 26 0.0000000000
BOND ANGLES
22 2 1 O3 C3 C3 179.974
2 1 11 C3 C3 C3 74.825
6 4 1 O3 C3 C3 94.897
4 1 11 C3 C3 C3 164.992
1 4 6 C3 C3 O3 94.897
4 6 5 C3 O3 Car 106.058
7 8 16 C3 N3 C3 30.229
8 16 11 N3 C3 C3 102.873
7 10 9 C3 C3 Car 120.156
10 9 3 C3 Car Car 120.019
24 15 5 Car Car Car 119.992
15 5 3 Car Car Car 119.992
18 19 17 C3 C3 C3 59.783
19 17 14 C3 C3 C3 149.053
12 21 13 C3 C3 C2 120.752
21 13 4 C3 C2 C3 119.707
1 2 22 C3 C3 O3 179.974
16 8 7 C3 N3 C3 30.229
8 7 2 N3 C3 C3 98.566
13 21 12 C2 C3 C3 120.752
21 12 2 C3 C3 C3 119.541
9 10 7 Car C3 C3 120.156
10 7 2 C3 C3 C3 120.156
5 15 24 Car Car Car 119.992
15 24 20 Car Car Car 120.183
17 19 18 C3 C3 C3 59.783
19 18 17 C3 C3 C3 60.136
TORSION ANGLES
7 2 1 3 0.026
7 2 1 4 179.974
7 2 1 11 0.026
12 2 1 3 179.974
12 2 1 4 0.026
12 2 1 11 179.974
22 2 1 3 179.974
22 2 1 4 0.026
22 2 1 11 179.974
5 3 1 2 179.974
5 3 1 4 0.026
5 3 1 11 179.974
9 3 1 2 0.026
9 3 1 4 179.974
9 3 1 11 0.026
6 4 1 2 179.974
6 4 1 3 0.026
6 4 1 11 0.026
13 4 1 2 0.026
13 4 1 3 179.974
13 4 1 11 179.974
15 5 3 1 179.974
15 5 3 9 0.026
6 5 3 1 0.026
6 5 3 9 179.974
1 4 6 5 0.026
13 4 6 5 179.974
8 7 2 1 179.974
8 7 2 12 0.026
8 7 2 22 0.026
10 7 2 1 0.026
10 7 2 12 179.974
10 7 2 22 179.974
14 8 16 11 179.974
7 8 16 11 0.026
10 9 3 1 0.026
10 9 3 5 179.974
20 9 3 1 179.974
20 9 3 5 0.026
7 10 9 3 0.026
7 10 9 20 179.974
2 1 11 16 0.026
3 1 11 16 179.974
4 1 11 16 179.974
21 12 2 1 0.026
21 12 2 7 179.974
21 12 2 22 179.974
21 13 4 1 0.026
21 13 4 6 179.974
23 13 4 1 179.974
23 13 4 6 0.026
17 14 8 16 179.974
17 14 8 7 179.974
25 15 5 3 179.974
25 15 5 6 0.026
24 15 5 3 0.026
24 15 5 6 179.974
8 16 11 1 0.026
18 17 14 8 0.026
19 17 14 8 179.974
19 18 17 14 179.974
19 18 17 19 0.026
18 19 17 14 179.974
18 19 17 18 0.026
24 20 9 3 0.026
24 20 9 10 179.974
12 21 13 4 0.026
12 21 13 23 179.974
15 24 20 9 0.026
4 6 5 3 0.026
4 6 5 15 179.974
16 8 7 2 179.974
16 8 7 10 0.026
14 8 7 2 179.974
14 8 7 10 0.026
13 21 12 2 0.026
9 10 7 2 0.026
9 10 7 8 179.974
5 15 24 20 0.026
25 15 24 20 179.974
17 19 18 17 0.026
CHIRAL ATOMS
C 1 is chiral: clockwise
C 2 is chiral: counterclockwise
C 4 is chiral: clockwise
C 7 is chiral: counterclockwise
N 8 is chiral: counterclockwise
C 17 is chiral: counterclockwise
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