Mol:COX00008
From Metabolomics.JP
51263
CDK 9/16/09,16:57
62 64 0 0 0 0 0 0 0 0999 V2000
3.1261 3.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 3.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 0.1487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 3.0147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -2.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 -2.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 -3.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 -3.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4921 1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4921 0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1261 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 4.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6261 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6261 3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6261 2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1261 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 -4.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 2.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1027 1.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 1.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 2.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 0.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1027 0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 0.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 3.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2367 -0.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 -1.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -1.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 -0.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 5.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 4.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 1.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 3.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 4.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 5.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 6.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 5.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 1.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7461 3.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 -5.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 -4.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 -5.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -6.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -5.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 18 2 0 0 0 0
3 27 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
S SKP 6
NAME Alfentanil
ID COX00008
FORMULA C21H32N6O3
EXACTMASS 416.25358891999997
AVERAGEMASS 416.51741999999996
SMILES [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1
M END
