HMDB0038411 RDKit 3D 6-(Methylsulfonyl)hexyl glucosinolate 56 56 0 0 0 0 0 0 0 0999 V2000 7.2838 -0.4443 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 1.2379 2.2750 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1763 1.5189 3.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9835 2.1521 2.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 1.6274 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 0.7142 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 1.0983 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 0.2518 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 0.7355 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -0.0361 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 0.3243 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 1.2487 -2.8883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 1.9944 -2.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 3.6860 -3.0701 S 0 0 0 0 0 6 0 0 0 0 0 0 0.9850 4.0570 -4.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 4.3041 -1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 4.2361 -3.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -0.6139 -2.0634 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.8518 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -1.2744 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.3275 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -0.4087 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -0.5024 2.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 -0.9253 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 -0.7562 0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 -2.0872 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9868 -3.0133 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 -2.8092 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -3.9382 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -1.0220 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3251 -0.9017 3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 -0.4988 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 2.6778 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 1.4054 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 0.9395 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -0.3416 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 0.9633 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 2.1632 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 0.4873 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -0.8224 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 1.8198 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 0.5573 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -1.1148 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -0.0264 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 4.0369 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -2.4085 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -2.3540 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 0.6281 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 -0.6264 3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -1.4097 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 0.0173 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 -0.7014 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 -1.6440 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 -3.8249 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5609 -3.1670 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -4.0301 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 11 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 19 1 0 1 30 1 0 1 31 1 0 1 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 17 45 1 0 19 46 1 0 21 47 1 0 22 48 1 0 22 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 26 53 1 0 27 54 1 0 28 55 1 0 29 56 1 0 M END