Mol:COX00063
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 23418 | + | 23418 |
− | CDK 9/16/09,17:8 | + | CDK 9/16/09,17:8 |
− | + | ||
− | 38 39 0 0 0 0 0 0 0 0999 V2000 | + | 38 39 0 0 0 0 0 0 0 0999 V2000 |
− | 5.4641 -2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5200 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5200 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1215 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1215 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3291 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3291 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1951 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1951 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8441 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8441 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0841 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0841 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5560 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5560 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3291 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3291 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1760 -4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1760 -4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7331 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7331 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 13 1 0 0 0 0 | 1 13 1 0 0 0 0 | ||
1 19 1 0 0 0 0 | 1 19 1 0 0 0 0 | ||
Line 80: | Line 80: | ||
20 35 1 0 0 0 0 | 20 35 1 0 0 0 0 | ||
20 36 1 0 0 0 0 | 20 36 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Ormetoprim | + | NAME Ormetoprim |
+ | ID COX00063 | ||
+ | FORMULA C14H18N4O2 | ||
+ | EXACTMASS 274.14297584 | ||
+ | AVERAGEMASS 274.31848 | ||
+ | SMILES [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
23418 CDK 9/16/09,17:8 38 39 0 0 0 0 0 0 0 0999 V2000 5.4641 -2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 3 18 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 16 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 18 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 S SKP 6 NAME Ormetoprim ID COX00063 FORMULA C14H18N4O2 EXACTMASS 274.14297584 AVERAGEMASS 274.31848 SMILES [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1 M END