5281718 -OEChem-03032017523D 50 52 0 1 0 0 0 0 0999 V2000 2.1258 -1.0258 0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -1.8171 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -3.7489 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.2473 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 0.9239 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.8473 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 5.4245 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5836 -1.9718 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -2.6167 -0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7236 -1.4699 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3459 -2.2098 -0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3532 -0.1635 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8481 0.0953 0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4299 -3.2957 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 2.0074 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 1.4400 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 3.3427 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 2.2153 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 4.1178 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 3.5542 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 1.6276 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 0.3015 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -0.2956 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.4866 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -1.6282 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 -0.0794 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -2.1944 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 -1.4199 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -1.3458 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -2.9087 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -2.0121 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -0.1810 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 0.2889 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -3.4982 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -4.2289 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -2.6562 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -3.5016 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 0.9579 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -2.0328 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 0.4109 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 3.7801 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.1635 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 2.3505 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -0.4244 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 5.8084 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 1.5262 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -2.2441 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 0.5271 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 -3.2397 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -2.9052 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 M END > DB11263 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HSTZMXCBWJGKHG-CUYWLFDKSA-N/SDF?record_type=3d > OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 > HSTZMXCBWJGKHG-CUYWLFDKSA-N > C20H22O8 > 390.388 > 390.131467668 > 8 > 50 > -0.03437345518494394 > 40.19156614682632 > 1 > 6 > 0 > 1 > (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0.65 > 1.134322793 > -2.71 > 0 > 0 > 3 > 0 > 9.220864385265285 > 8.602215116349766 > -2.981092343730565 > 139.84 > 99.59989999999998 > 5 > 0 > 7.66e-01 g/l > ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate > 0 $$$$