Mol:COX00087
From Metabolomics.JP
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
