Mol:COX00091
From Metabolomics.JP
5405
CDK 9/16/09,17:14
76 79 0 0 0 0 0 0 0 0999 V2000
4.1350 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6350 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6350 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6116 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6116 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8796 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3250 5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3250 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9450 5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9450 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7550 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0230 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 36 1 0 0 0 0
5 8 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 9 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 13 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 19 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 20 1 0 0 0 0
15 52 1 0 0 0 0
16 21 1 0 0 0 0
16 53 1 0 0 0 0
17 22 2 0 0 0 0
17 54 1 0 0 0 0
18 23 2 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
20 25 2 0 0 0 0
20 57 1 0 0 0 0
21 26 2 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
S SKP 6
NAME Terfenadine
ID COX00091
FORMULA C32H41NO2
EXACTMASS 471.313729561
AVERAGEMASS 471.67348
SMILES [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
M END
