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N-Desmethyl tamoxifen HCl |
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ID: B187332 CAS:10540-29-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(=C(\c1ccccc1)CC)(\c1ccc(cc1)OCCNC)c1ccccc1.Cl FORMULA: C25H28ClNO
MASS: 393.9489
EXACT MASS: 393.1859422
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8192 0.0000
C 3 0.8333 1.4280 0.0000
C 4 0.8301 1.4375 1.4342 0.0000
C 5 1.4251 0.8254 1.6445 2.1900 0.0000
C 6 1.4280 1.6417 0.8192 2.1821 1.4171 0.0000
C 7 1.4280 2.1739 0.8192 1.6417 2.4636 1.4250
C 8 2.4708 2.9620 1.6375 2.9650 2.8415 1.4243
C 9 2.1821 2.8487 1.4208 2.4667 2.9617 1.6466
C 10 2.1821 2.4667 1.4208 2.8550 2.1703 0.8250
N 11 5.1625 5.7774 4.3683 5.4096 5.7144 4.2973
C 12 1.4208 0.8250 2.1821 1.6574 1.4316 2.4667
Cl 13 4.0065 4.6837 3.2559 4.1774 4.7388 3.3462
O 14 3.2958 3.7680 2.4625 3.7704 3.5792 2.1781
C 15 1.4271 1.6574 2.1862 0.8250 2.4828 2.8550
C 16 1.4292 2.1795 1.6544 0.8120 2.8542 2.4735
C 17 2.1690 1.4209 2.4600 2.8583 0.8155 2.1617
C 18 1.6529 1.4316 1.4250 2.4828 0.8250 0.8171
C 19 4.5938 5.1442 3.7729 4.9417 5.0062 3.5962
C 20 5.9593 6.5504 5.1545 6.2284 6.4417 5.0286
C 21 3.7803 4.3564 2.9660 4.1167 4.2730 2.8559
C 22 2.1739 1.4280 2.8559 2.4807 1.6542 2.9660
C 23 2.1795 2.8542 2.4735 1.4167 3.5910 3.2927
C 24 2.8458 2.1736 2.9618 3.5950 1.4208 2.4600
C 25 2.4762 2.1833 2.1777 3.3061 1.4280 1.4251
C 26 2.1821 2.4807 2.8622 1.4280 3.3061 3.5934
C 27 2.9705 2.4720 2.8500 3.7845 1.6466 2.1746
C 28 2.4766 2.9790 2.9793 1.6466 3.7845 3.7787
C 7 C 8 C 9 C 10 N 11 C 12
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C 7 0.0000
C 8 1.4243 0.0000
C 9 0.8250 0.8212 0.0000
C 10 1.6466 0.8212 1.4250 0.0000
N 11 3.7908 2.8730 2.9852 3.6067 0.0000
C 12 2.8487 3.7680 3.5869 3.2917 6.5504 0.0000
Cl 13 2.5946 1.9837 1.8358 2.7992 1.2774 5.4193
O 14 2.1781 0.8250 1.4243 1.4243 2.1978 4.5808
C 15 2.4667 3.7704 3.2917 3.5919 6.2284 1.4375
C 16 1.4301 2.8544 2.1835 2.9733 4.9583 2.4694
C 17 3.2792 3.5700 3.7579 2.8358 6.4322 1.6493
C 18 2.1746 2.1676 2.4636 1.4171 5.0175 2.1861
C 19 3.3000 2.1874 2.4750 2.8580 0.8346 5.9412
C 20 4.6033 3.6110 3.7908 4.2973 0.8250 7.3347
C 21 2.4750 1.4316 1.6500 2.1802 1.4414 5.1431
C 22 3.5859 4.3524 4.2767 3.7721 7.1940 0.8233
C 23 2.1766 3.5850 2.8508 3.7724 5.4085 2.9710
C 24 3.7633 3.7606 4.1066 2.9586 6.5428 2.4684
C 25 2.8500 2.4616 2.9636 1.6404 5.1509 2.8596
C 26 2.9691 4.3565 3.7745 4.2829 6.6000 2.1892
C 27 3.5849 3.2848 3.7672 2.4636 5.9467 2.9732
C 28 2.8550 4.2793 3.5919 4.3622 6.2284 2.8625
Cl 13 O 14 C 15 C 16 C 17 C 18
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Cl 13 0.0000
O 14 1.6149 0.0000
C 15 4.9882 4.5827 0.0000
C 16 3.6901 3.5923 1.4166 0.0000
C 17 5.5073 4.2601 2.9785 3.5840 0.0000
C 18 4.1319 2.8415 2.9822 2.9745 1.4187 0.0000
C 19 1.2021 1.4337 5.7667 4.5931 5.6938 4.2751
C 20 2.0998 2.8730 7.0486 5.7833 7.1331 5.7144
C 21 0.8546 0.8254 4.9417 3.7810 4.9943 3.5825
C 22 6.1115 5.1390 2.1892 3.2927 1.4367 2.4792
C 23 4.1319 4.2751 1.6394 0.8192 4.2750 3.7767
C 24 5.7425 4.3450 3.7805 4.2750 0.8192 1.6430
C 25 4.4342 2.9588 3.7869 3.7794 1.6417 0.8233
C 26 5.3308 5.1425 0.8233 1.6417 3.7833 3.7869
C 27 5.2564 3.7637 4.1294 4.3604 1.4229 1.4250
C 28 4.9512 5.0098 1.4250 1.4250 4.3644 4.1294
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.4393 0.0000
C 21 0.8250 2.1940 0.0000
C 22 6.5398 7.9577 5.7651 0.0000
C 23 5.1431 6.2274 4.3577 3.7753 0.0000
C 24 5.7591 7.1867 5.1334 2.1806 5.0049 0.0000
C 25 4.3536 5.7733 3.7665 2.9782 4.5878 1.4259
C 26 6.2211 7.4250 5.4031 2.8625 1.4238 4.5916
C 27 5.1392 6.5455 4.5779 2.8596 5.1438 0.8250
C 28 5.9422 7.0486 5.1465 3.5987 0.8250 5.1478
C 25 C 26 C 27 C 28
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C 25 0.0000
C 26 4.5981 0.0000
C 27 0.8233 4.9527 0.0000
C 28 4.9527 0.8233 5.4103 0.0000
ATOMIC CHARGES
C 1 -0.0039607847
C 2 -0.0221681149
C 3 -0.0001039586
C 4 -0.0003029959
C 5 -0.0039635462
C 6 0.0031024797
C 7 0.0031024797
C 8 0.1386202596
C 9 0.0368985654
C 10 0.0368985654
N 11 -0.2125957458
C 12 0.0263640887
Cl 13 0.0000000000
O 14 -0.4739050987
C 15 -0.0000097669
C 16 -0.0000097669
C 17 -0.0003126512
C 18 -0.0003126512
C 19 0.1359492858
C 20 0.1075953899
C 21 0.2241124530
C 22 0.0050217861
C 23 -0.0000001228
C 24 -0.0000098897
C 25 -0.0000098897
C 26 -0.0000001228
C 27 -0.0000002465
C 28 -0.0000000010
BOND ANGLES
8 10 6 Car Car Car 119.815
10 6 3 Car Car Car 119.566
27 25 18 Car Car Car 119.863
25 18 5 Car Car Car 120.069
26 28 23 Car Car Car 119.492
28 23 16 Car Car Car 120.143
6 10 8 Car Car Car 119.815
10 8 9 Car Car Car 120.370
23 28 26 Car Car Car 119.492
28 26 15 Car Car Car 119.863
18 25 27 Car Car Car 119.863
25 27 24 Car Car Car 119.777
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
12 2 1 3 179.974
12 2 1 4 0.026
6 3 1 2 0.026
6 3 1 4 179.974
7 3 1 2 179.974
7 3 1 4 0.026
15 4 1 2 0.026
15 4 1 3 179.974
16 4 1 2 179.974
16 4 1 3 0.026
17 5 2 1 179.974
17 5 2 12 0.026
18 5 2 1 0.026
18 5 2 12 179.974
10 6 3 1 179.974
10 6 3 7 0.026
9 7 3 1 179.974
9 7 3 6 0.026
14 8 9 7 179.974
10 8 9 7 0.026
8 9 7 3 0.026
8 10 6 3 0.026
20 11 19 21 179.974
22 12 2 1 179.974
22 12 2 5 0.026
21 14 8 9 0.026
21 14 8 10 179.974
26 15 4 1 179.974
26 15 4 16 0.026
23 16 4 1 179.974
23 16 4 15 0.026
24 17 5 2 179.974
24 17 5 18 0.026
25 18 5 2 179.974
25 18 5 17 0.026
11 19 21 14 179.974
19 21 14 8 179.974
28 23 16 4 0.026
27 24 17 5 0.026
27 25 18 5 0.026
28 26 15 4 0.026
25 27 24 17 0.026
26 28 23 16 0.026
6 10 8 9 0.026
6 10 8 14 179.974
23 28 26 15 0.026
18 25 27 24 0.026
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