Mol:COX00087
From Metabolomics.JP
(Difference between revisions)
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− | 5384001 | + | 5384001 |
− | CDK 9/16/09,17:13 | + | CDK 9/16/09,17:13 |
− | + | ||
− | 42 44 0 0 0 0 0 0 0 0999 V2000 | + | 42 44 0 0 0 0 0 0 0 0999 V2000 |
− | 6.0010 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0010 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0010 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0010 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0010 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5369 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5369 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4030 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4030 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0010 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0010 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7331 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7331 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0010 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7331 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7331 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0010 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5991 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5991 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5991 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5991 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4040 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4040 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5380 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5380 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5380 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5380 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7331 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7331 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5380 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5380 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.1360 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.1360 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.1360 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.1360 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 2 2 0 0 0 0 | 1 2 2 0 0 0 0 | ||
1 3 2 0 0 0 0 | 1 3 2 0 0 0 0 | ||
Line 89: | Line 89: | ||
26 40 1 0 0 0 0 | 26 40 1 0 0 0 0 | ||
27 41 1 0 0 0 0 | 27 41 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Sulfasalazine | + | NAME Sulfasalazine |
+ | ID COX00087 | ||
+ | FORMULA C18H14N4O5S | ||
+ | EXACTMASS 398.068490268 | ||
+ | AVERAGEMASS 398.39372000000003 | ||
+ | SMILES [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1 | ||
M END | M END |
Latest revision as of 20:48, 21 February 2011
5384001 CDK 9/16/09,17:13 42 44 0 0 0 0 0 0 0 0999 V2000 6.0010 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 5 42 1 0 0 0 0 6 28 2 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 18 2 0 0 0 0 10 17 1 0 0 0 0 10 26 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 S SKP 6 NAME Sulfasalazine ID COX00087 FORMULA C18H14N4O5S EXACTMASS 398.068490268 AVERAGEMASS 398.39372000000003 SMILES [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1 M END