Mol:COX00098
From Metabolomics.JP
5452
CDK 9/16/09,17:16
51 54 0 0 0 0 0 0 0 0999 V2000
4.6660 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1962 -1.2085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3321 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3321 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0641 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1985 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3780 0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9132 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9132 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4643 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8678 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4643 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7562 -2.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6022 -2.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3720 -1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
S SKP 6
NAME Thioridazine
ID COX00098
FORMULA C21H26N2S2
EXACTMASS 370.153740222
AVERAGEMASS 370.57662
SMILES [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
M END
