HMDB0038447 RDKit 3D 1-Isothiocyanato-8-(methylthio)octane 32 31 0 0 0 0 0 0 0 0999 V2000 -5.6698 0.1814 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 1.1483 -0.6100 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 0.2223 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 0.0450 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 -0.7163 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -0.0294 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -0.9007 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 -0.3862 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -0.2304 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 0.3002 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 1.5939 -1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 1.7369 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 1.6199 0.9290 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 -0.4600 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4206 0.8082 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 -0.5128 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -0.7995 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 0.7530 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 -0.5568 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 1.0202 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -1.7370 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -0.8038 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 0.0317 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 0.9841 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -1.8905 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -1.0326 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -1.1681 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 0.5674 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -1.2026 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.4962 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.4294 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -0.4115 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 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 1 0 11 12 2 0 12 13 2 0 1 14 1 0 1 15 1 0 1 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 M END