Mol:COX00032
From Metabolomics.JP
3222
CDK 9/16/09,17:2
55 56 0 0 0 0 0 0 0 0999 V2000
6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4321 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2242 3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.0194 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
2.0000 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4061 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3342 1.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5570 3.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -2.7094 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
1.3894 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
S SKP 6
NAME Enalapril
ID COX00032
FORMULA C20H28N2O5
EXACTMASS 376.199822016
AVERAGEMASS 376.44680000000005
SMILES [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1
M END
