HMDB0038445 RDKit 3D 1-Isothiocyanato-2-phenylethane 20 20 0 0 0 0 0 0 0 0999 V2000 4.8061 1.0117 -0.3638 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -0.3346 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 -1.2555 0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -0.9498 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -0.3426 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.0243 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -0.9101 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -0.5691 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 0.7039 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 1.6386 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 1.2839 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -1.8953 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 -0.2698 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -1.1153 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 0.5417 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -1.9061 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -1.3032 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 0.9944 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 2.6209 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 2.0321 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 7 16 1 0 8 17 1 0 9 18 1 0 10 19 1 0 11 20 1 0 M END