Mol:COX00061
From Metabolomics.JP
18804
CDK 9/16/09,17:8
51 52 0 0 0 0 0 0 0 0999 V2000
3.7057 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7057 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 -0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8191 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4115 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7588 1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3512 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5248 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 0.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4602 -0.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2291 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3441 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3038 -0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 0.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 -0.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8664 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1074 1.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 1.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
15 22 2 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
S SKP 6
NAME Norpropoxyphene
ID COX00061
FORMULA C21H27NO2
EXACTMASS 325.204179113
AVERAGEMASS 325.44462
SMILES [H]C([H])([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C(OC(=O)C([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
M END
