HMDB0242184 RDKit 3D N-Acetylalliin 27 26 0 0 0 0 0 0 0 0999 V2000 3.3699 1.8369 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 0.7413 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -0.2380 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -0.3772 1.4504 S 0 0 0 0 0 4 0 0 0 0 0 0 1.8541 -1.2447 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -1.5722 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -1.1295 -0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8228 0.0395 -0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 1.2442 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 2.2414 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 1.7853 0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -2.2744 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -2.0690 -0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -3.5608 -0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 2.0196 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 2.5076 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 0.5277 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 0.1612 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -1.1964 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -2.5330 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -1.8371 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -1.0257 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 3.2454 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 1.9457 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 2.3506 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 2.3587 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -3.9470 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 4 3 1 6 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 7 12 1 0 12 13 2 0 12 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 6 20 1 0 6 21 1 0 7 22 1 6 10 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 14 27 1 0 M END