Mol:PR100069
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | ISISHOST03240423152D 1 1.00000 0.00000 5604 | + | ISISHOST03240423152D 1 1.00000 0.00000 5604 |
| − | + | ||
| − | 16 18 0 0 0 999 V2000 | + | 16 18 0 0 0 999 V2000 |
| − | 0.5483 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 0.5483 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | -0.2310 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.2310 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | 1.0379 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 1.0379 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | 0.8793 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 0.8793 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | -0.2276 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.2276 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | -0.9379 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.9379 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | 0.5552 0.7897 0.0000 N 0 0 0 0 0 0 0 0 0 | + | 0.5552 0.7897 0.0000 N 0 0 0 0 0 0 0 0 0 |
| − | 1.8552 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 1.8552 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | 1.6965 -1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 1.6965 -1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | -0.9379 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.9379 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | -1.6552 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -1.6552 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | 2.1862 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 | + | 2.1862 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 |
| − | 2.3448 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 2.3448 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | -1.6552 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -1.6552 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | -2.3690 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 | + | -2.3690 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 |
| − | -3.0862 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -3.0862 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 1 3 2 0 0 0 | + | 1 3 2 0 0 0 |
| − | 1 4 1 0 0 0 | + | 1 4 1 0 0 0 |
| − | 2 5 1 0 0 0 | + | 2 5 1 0 0 0 |
| − | 2 6 2 0 0 0 | + | 2 6 2 0 0 0 |
| − | 3 7 1 0 0 0 | + | 3 7 1 0 0 0 |
| − | 3 8 1 0 0 0 | + | 3 8 1 0 0 0 |
| − | 4 9 1 0 0 0 | + | 4 9 1 0 0 0 |
| − | 5 10 2 0 0 0 | + | 5 10 2 0 0 0 |
| − | 6 11 1 0 0 0 | + | 6 11 1 0 0 0 |
| − | 8 12 2 0 0 0 | + | 8 12 2 0 0 0 |
| − | 8 13 1 0 0 0 | + | 8 13 1 0 0 0 |
| − | 10 14 1 0 0 0 | + | 10 14 1 0 0 0 |
| − | 14 15 1 0 0 0 | + | 14 15 1 0 0 0 |
| − | 15 16 1 0 0 0 | + | 15 16 1 0 0 0 |
| − | 5 7 1 0 0 0 | + | 5 7 1 0 0 0 |
| − | 9 12 1 0 0 0 | + | 9 12 1 0 0 0 |
| − | 11 14 2 0 0 0 | + | 11 14 2 0 0 0 |
| − | PR100069p.mol:cas nothing | + | PR100069p.mol:cas nothing |
| + | S SKP 5 | ||
| + | ID PR100069 | ||
| + | FORMULA C13H14N2O | ||
| + | EXACTMASS 214.11061308 | ||
| + | AVERAGEMASS 214.26314 | ||
| + | SMILES COc(c3)cc(n1)c(c3)c(C2)c(C(C)=NC2)1 | ||
M END | M END | ||
Revision as of 10:16, 23 December 2009
ISISHOST03240423152D 1 1.00000 0.00000 5604
16 18 0 0 0 999 V2000
0.5483 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0
-0.2310 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0
1.0379 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0
0.8793 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0
-0.2276 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0
-0.9379 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0
0.5552 0.7897 0.0000 N 0 0 0 0 0 0 0 0 0
1.8552 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0
1.6965 -1.3793 0.0000 C 0 0 0 0 0 0 0 0 0
-0.9379 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0
-1.6552 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0
2.1862 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0
2.3448 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0
-1.6552 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0
-2.3690 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0
-3.0862 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
1 3 2 0 0 0
1 4 1 0 0 0
2 5 1 0 0 0
2 6 2 0 0 0
3 7 1 0 0 0
3 8 1 0 0 0
4 9 1 0 0 0
5 10 2 0 0 0
6 11 1 0 0 0
8 12 2 0 0 0
8 13 1 0 0 0
10 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
5 7 1 0 0 0
9 12 1 0 0 0
11 14 2 0 0 0
PR100069p.mol:cas nothing
S SKP 5
ID PR100069
FORMULA C13H14N2O
EXACTMASS 214.11061308
AVERAGEMASS 214.26314
SMILES COc(c3)cc(n1)c(c3)c(C2)c(C(C)=NC2)1
M END
