Mol:COX00095
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | 3913 | + | 3913 |
| − | CDK 9/16/09,17:15 | + | CDK 9/16/09,17:15 |
| − | + | ||
| − | 26 28 0 0 0 0 0 0 0 0999 V2000 | + | 26 28 0 0 0 0 0 0 0 0999 V2000 |
| − | 7.4851 -0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4851 -0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.4851 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4851 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.8400 1.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8400 1.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0508 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0508 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7185 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7185 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0224 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0224 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.2340 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2340 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5295 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5295 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5295 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5295 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3800 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3800 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 7 1 0 0 0 0 | 1 7 1 0 0 0 0 | ||
1 8 1 0 0 0 0 | 1 8 1 0 0 0 0 | ||
| Line 57: | Line 57: | ||
13 25 1 0 0 0 0 | 13 25 1 0 0 0 0 | ||
14 26 1 0 0 0 0 | 14 26 1 0 0 0 0 | ||
| − | S SKP | + | S SKP 6 |
| − | NAME Tetramisole | + | NAME Tetramisole |
| + | ID COX00095 | ||
| + | FORMULA C11H12N2S | ||
| + | EXACTMASS 204.072119084 | ||
| + | AVERAGEMASS 204.29246000000003 | ||
| + | SMILES [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
3913
CDK 9/16/09,17:15
26 28 0 0 0 0 0 0 0 0999 V2000
7.4851 -0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4851 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8400 1.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2340 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
S SKP 6
NAME Tetramisole
ID COX00095
FORMULA C11H12N2S
EXACTMASS 204.072119084
AVERAGEMASS 204.29246000000003
SMILES [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
M END
