Mol:COX00098
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 5452 | + | 5452 |
− | CDK 9/16/09,17:16 | + | CDK 9/16/09,17:16 |
− | + | ||
− | 51 54 0 0 0 0 0 0 0 0999 V2000 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 3.5880 -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 | + | 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 | + | 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 | + | 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 | + | 2.3234 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 | + | 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 | + | 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 | + | 4.1985 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 | + | 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 | + | 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 | + | 1.7580 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 9.6022 -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 | + | 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 15 1 0 0 0 0 | ||
1 16 1 0 0 0 0 | 1 16 1 0 0 0 0 | ||
Line 108: | Line 108: | ||
25 50 1 0 0 0 0 | 25 50 1 0 0 0 0 | ||
25 51 1 0 0 0 0 | 25 51 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Thioridazine | + | 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 | M END |
Latest revision as of 20:48, 21 February 2011
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