Mol:COX00028
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 13505 | + | 13505 |
− | CDK 9/16/09,17:1 | + | CDK 9/16/09,17:1 |
− | + | ||
− | 66 69 0 0 0 0 0 0 0 0999 V2000 | + | 66 69 0 0 0 0 0 0 0 0999 V2000 |
− | 4.3660 3.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3660 3.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5397 4.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5397 4.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8660 0.6148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8660 0.6148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0000 -1.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0000 -1.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8660 2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8660 2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7321 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7321 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7321 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7321 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8660 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8660 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.6321 3.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.6321 3.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3660 3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3660 3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4584 4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4584 4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.5718 2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.5718 2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2245 4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2245 4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.3378 3.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.3378 3.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1642 4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1642 4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8660 4.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8660 4.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8660 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8660 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 4.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 4.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8660 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8660 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3894 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3894 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7879 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7879 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.9441 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9441 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.3426 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3426 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7879 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7879 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3894 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3894 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.3426 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3426 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.9441 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9441 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4766 -0.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4766 -0.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0781 -0.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0781 -0.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3894 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3894 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7879 -0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7879 -0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8758 4.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8758 4.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.6794 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.6794 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1168 5.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1168 5.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9204 3.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9204 3.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.6391 4.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.6391 4.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7584 4.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7584 4.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4486 4.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4486 4.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8100 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8100 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4030 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4030 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8100 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8100 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5970 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5970 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 4.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 4.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2460 4.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2460 4.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1900 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1900 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4030 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4030 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1900 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1900 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5970 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5970 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3800 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3800 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -5.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -5.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 12 1 0 0 0 0 | 1 12 1 0 0 0 0 | ||
1 23 1 0 0 0 0 | 1 23 1 0 0 0 0 | ||
Line 138: | Line 138: | ||
33 65 1 0 0 0 0 | 33 65 1 0 0 0 0 | ||
34 66 1 0 0 0 0 | 34 66 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Diphenoxylate | + | NAME Diphenoxylate |
+ | ID COX00028 | ||
+ | FORMULA C30H32N2O2 | ||
+ | EXACTMASS 452.246378278 | ||
+ | AVERAGEMASS 452.58736000000005 | ||
+ | SMILES [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O | ||
M END | M END |
Latest revision as of 20:46, 21 February 2011
13505 CDK 9/16/09,17:1 66 69 0 0 0 0 0 0 0 0999 V2000 4.3660 3.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 4.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 3.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 3.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1642 4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 4.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 5.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 3.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 4.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 4.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 4.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 21 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 16 20 2 0 0 0 0 16 48 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 S SKP 6 NAME Diphenoxylate ID COX00028 FORMULA C30H32N2O2 EXACTMASS 452.246378278 AVERAGEMASS 452.58736000000005 SMILES [H]C([H])([H])C([H])([H])OC(C(c(c4[H])c(c([H])c(c4[H])[H])[H])(C([H])([H])1)C([H])([H])C([H])([H])N(C(C(C(C#N)(c(c3[H])c(c([H])c(c([H])3)[H])[H])c(c2[H])c(c([H])c(c([H])2)[H])[H])([H])[H])([H])[H])C([H])([H])1)=O M END