HMDB0250205 RDKit 3D N-(6-Cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-methylethanesulf... 42 43 0 0 0 0 0 0 0 0999 V2000 4.3663 0.6360 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 1.7646 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.2587 -0.8110 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1093 0.6479 -1.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 2.5478 -1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 0.1810 -0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 -1.0270 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 0.2967 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 0.6970 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 2.0141 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 2.4256 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 3.7967 2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 4.9091 2.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 1.4546 2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 0.1201 2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -0.2692 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -1.6136 0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -1.7740 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -3.2264 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -1.6200 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -0.7953 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -1.5269 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 0.0181 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 1.0473 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 0.0173 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 2.2829 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 2.4962 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -1.0732 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -1.2200 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -1.9630 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 1.2068 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 2.7858 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 1.7459 3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 -0.6292 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -3.5836 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -3.3700 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 -3.8559 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -0.5395 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -2.0382 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -2.1508 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.3068 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -1.7676 -3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 3 0 11 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 8 1 0 16 9 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 7 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 10 32 1 0 14 33 1 0 15 34 1 0 19 35 1 0 19 36 1 0 19 37 1 0 20 38 1 0 20 39 1 0 20 40 1 0 21 41 1 0 22 42 1 0 M END