HMDB0031574 RDKit 3D 1-Isothiocyanato-6-(methylthio)hexane 26 25 0 0 0 0 0 0 0 0999 V2000 -3.9857 -0.0565 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 -0.6320 0.6210 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 0.5419 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 0.5167 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -0.8762 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.0852 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -0.1552 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -0.4193 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 0.3873 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 1.5336 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 3.1364 0.3078 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -0.8431 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 0.2850 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 0.8174 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 1.5846 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 0.2815 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 1.2708 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 0.7658 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -1.1457 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -1.5733 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -0.9483 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -2.1394 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 0.9041 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -0.3156 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -0.3447 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -1.4904 -0.4776 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 2 0 10 11 2 0 1 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 M END