HMDB0240556 RDKit 3D S-Allylmercapturic acid 26 25 0 0 0 0 0 0 0 0999 V2000 3.5888 -0.1044 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 0.9842 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 2.0129 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 2.1047 -1.3968 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.6434 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 0.4867 -0.4046 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6790 -0.8029 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -1.2687 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -2.5423 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 -0.5917 1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 0.4824 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 1.5912 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -0.6299 1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -0.2447 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -0.8579 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 1.1335 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 1.8574 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 3.0152 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 -0.2939 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 0.7056 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 1.2442 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -2.3607 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -3.3838 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -2.8706 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 0.3323 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -0.6423 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 5 19 1 0 5 20 1 0 6 21 1 1 9 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 13 26 1 0 M END