Mol:COX00085
From Metabolomics.JP
41693
CDK 9/16/09,17:13
57 59 0 0 0 0 0 0 0 0999 V2000
3.9430 -3.8004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 2.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 2.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6106 -1.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -2.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 4.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 3.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 5.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 5.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 4.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7353 -3.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1200 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 23 2 0 0 0 0
18 45 1 0 0 0 0
19 24 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 2 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
S SKP 6
NAME Sufentanil
ID COX00085
FORMULA C22H30N2O2S
EXACTMASS 386.202798904
AVERAGEMASS 386.5518800000001
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])c(s2)c([H])c([H])c([H])2)C([H])([H])1
M END
