HMDB0038461 RDKit 3D 1-Isothiocyanato-6-(methylsulfinyl)hexane 27 26 0 0 0 0 0 0 0 0999 V2000 -4.5807 0.3681 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 -0.1943 -0.0505 S 0 0 0 0 0 4 0 0 0 0 0 0 -2.7419 -1.0750 -1.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 1.2588 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.8515 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 0.0754 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -0.3345 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.2155 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.5683 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -0.4410 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 0.5968 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 2.1898 -1.0970 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 0.4905 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 -0.3716 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 1.3671 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 1.8090 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 1.8750 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 0.2823 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 1.7911 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 0.7801 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -0.7769 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -0.9462 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 0.5186 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -0.7420 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -2.1699 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -2.1734 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -2.2453 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 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 2 0 11 12 2 0 1 13 1 0 1 14 1 0 1 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 M END