Mol:COX00003
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 6077 | + | 6077 |
− | CDK 9/16/09,16:56 | + | CDK 9/16/09,16:56 |
− | + | ||
− | 45 47 0 0 0 0 0 0 0 0999 V2000 | + | 45 47 0 0 0 0 0 0 0 0999 V2000 |
− | 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1923 0.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1923 0.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9340 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9340 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8000 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8000 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8000 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8000 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9340 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9340 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0680 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0680 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1962 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1962 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.0641 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.0641 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2766 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2766 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8781 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8781 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1894 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1894 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5880 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5880 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4106 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4106 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0121 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0121 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4188 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4188 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9132 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9132 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5540 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5540 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9340 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9340 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3140 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3140 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7580 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7580 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5310 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5310 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3780 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3780 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.7562 -1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.7562 -1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.6022 -1.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.6022 -1.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.3720 -0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.3720 -0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 10 1 0 0 0 0 | 1 10 1 0 0 0 0 | ||
1 11 1 0 0 0 0 | 1 11 1 0 0 0 0 | ||
Line 95: | Line 95: | ||
23 44 1 0 0 0 0 | 23 44 1 0 0 0 0 | ||
23 45 1 0 0 0 0 | 23 45 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Acepromazine | + | NAME Acepromazine |
+ | ID COX00003 | ||
+ | FORMULA C19H22N2OS | ||
+ | EXACTMASS 326.145284026 | ||
+ | AVERAGEMASS 326.45686 | ||
+ | SMILES [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1 | ||
M END | M END |
Latest revision as of 20:46, 21 February 2011
6077 CDK 9/16/09,16:56 45 47 0 0 0 0 0 0 0 0999 V2000 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 0.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 -1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 -1.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 -0.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 S SKP 6 NAME Acepromazine ID COX00003 FORMULA C19H22N2OS EXACTMASS 326.145284026 AVERAGEMASS 326.45686 SMILES [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1 M END