HMDB0248195 RDKit 3D 2-Cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-2-propenamide 43 44 0 0 0 0 0 0 0 0999 V2000 3.6419 -4.3730 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -4.1000 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -3.1073 0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -1.8439 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -0.8082 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 0.5697 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 1.4072 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 2.3625 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 3.0596 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 3.5781 -2.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 2.8303 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 3.7815 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 2.2245 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 0.8712 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -0.1114 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 0.1171 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 1.1207 0.7466 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4909 1.0381 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 2.0315 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6713 1.9640 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0907 0.9290 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 -0.0814 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 -0.0112 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -1.4468 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -2.4325 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -4.3462 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -3.6399 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -5.3845 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -5.1262 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -3.9649 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -1.0415 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 1.1134 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 3.4306 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 4.7312 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 1.9366 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -0.6463 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 0.9555 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0192 2.8209 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3324 2.7653 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1128 0.8969 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 -0.8912 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -0.8104 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -2.3687 -0.1847 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 2 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 3 0 8 11 1 0 11 12 1 0 11 13 2 0 6 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 24 2 0 24 25 1 0 24 4 1 0 23 18 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 5 31 1 0 7 32 1 0 12 33 1 0 12 34 1 0 14 35 1 0 16 36 1 0 16 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 22 41 1 0 23 42 1 0 25 43 1 0 M END