46174141 -OEChem-03031910413D 65 68 0 1 0 0 0 0 0999 V2000 0.6158 -0.6346 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.4449 2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 0.6526 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -2.3357 1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 -4.2744 1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 -1.4268 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 0.7252 -0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9975 1.3513 -1.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9245 0.1849 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -0.0167 0.7627 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5308 1.1936 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 1.1189 0.6830 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6438 1.8930 -0.6736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4198 -0.1775 0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8592 0.8843 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 0.3234 -2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 -1.1288 -1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -1.4252 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 1.9633 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 -1.3751 1.4373 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8207 0.2777 1.1426 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0819 3.3625 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 -2.0495 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 1.5014 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -3.5050 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 2.1148 2.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -0.2996 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 0.2408 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 1.4739 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -0.4235 -2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.6341 -2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 1.3180 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 2.3306 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -0.1568 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 1.6951 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 0.1895 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 1.9428 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 -1.9651 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -1.3337 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 -1.2145 -3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 -0.4939 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 0.3268 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 1.2611 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 -2.0836 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 2.8730 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -1.0522 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -0.4548 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 3.9550 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 3.4518 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 3.8309 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -1.2198 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -3.8997 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -3.6318 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 1.4111 3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 3.0215 3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 2.3859 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -2.9618 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -5.1973 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 1.7424 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 1.3113 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 2.3241 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 -0.0573 -3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -1.8464 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 -1.4913 -3.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -2.5121 -2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 51 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 57 1 0 0 0 0 5 25 1 0 0 0 0 5 58 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > DB05013 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDJHFHXMUKFKET-UXMMOKKRSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@H](O)C(CO)=C[C@@]([H])(C4=O)[C@]1([H])C2(C)C > InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16-,17-,18+,19-,21+,24+,25+/m1/s1 > VDJHFHXMUKFKET-UXMMOKKRSA-N > C25H34O6 > 430.541 > 430.235538815 > 5 > 65 > 47.139959148146986 > 1 > 3 > 0 > 1 > (1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl (2Z)-2-methylbut-2-enoate > 2.49 > 2.505605261 > -3.19 > 0 > 4 > 0 > 14.01529338308331 > 12.133651514635662 > -2.7637287828251944 > 104.06000000000002 > 117.85669999999999 > 4 > 1 > 2.79e-01 g/l > vilanterol > 0 $$$$