HMDB0061113 RDKit 3D Sulforaphane-N-acetylcysteine 40 39 0 0 0 0 0 0 0 0999 V2000 6.5255 0.5206 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.3481 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 1.2374 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -0.7739 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -0.9144 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -0.9572 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 0.5296 -0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.3662 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 -0.9768 0.2226 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 1.4013 -0.8459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 1.3018 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 1.3197 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 1.2187 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 -0.0291 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 0.0487 -1.0224 S 0 0 0 0 0 4 0 0 0 0 0 0 -7.1617 0.1393 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 -1.1421 -1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 -2.1864 1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -2.9500 1.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -2.5386 2.8691 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4471 1.0976 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 -0.5028 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 0.9028 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 -1.4894 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -0.0445 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -0.9952 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.8663 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 2.2653 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 0.3540 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 2.1512 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 2.2924 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 0.5408 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 1.2239 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 2.0834 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -0.9437 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 -0.1540 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 1.1676 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2019 -0.2093 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -0.5453 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -3.2914 2.9859 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 5 18 1 0 18 19 2 0 18 20 1 0 1 21 1 0 1 22 1 0 1 23 1 0 4 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 16 37 1 0 16 38 1 0 16 39 1 0 20 40 1 0 M END