HMDB0248890 RDKit 3D (E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile 32 32 0 0 0 0 0 0 0 0999 V2000 -3.0596 0.5858 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 0.4265 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 -0.7452 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 1.6725 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.2051 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 1.0392 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 0.8077 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -0.2292 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 -0.4963 -0.4127 S 0 0 0 0 0 6 0 0 0 0 0 0 3.4481 -1.3499 -1.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 0.7610 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -1.4411 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -1.0792 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 0.0801 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 1.0298 0.7042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.0452 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -0.8350 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 0.9515 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 -0.4195 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 1.3242 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -1.7142 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 -0.6630 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -0.7640 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 1.7767 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 1.5852 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 2.5762 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 1.8699 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 1.4525 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -2.3151 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -1.6574 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -1.8676 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -1.5220 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 3 0 8 16 1 0 16 17 2 0 17 5 1 0 1 18 1 0 1 19 1 0 1 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 4 26 1 0 6 27 1 0 7 28 1 0 12 29 1 0 13 30 1 0 16 31 1 0 17 32 1 0 M END