131769923 -OEChem-06212218513D 63 65 0 1 0 0 0 0 0999 V2000 1.2384 -0.6446 0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -0.5072 -0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -4.2091 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -1.3618 -2.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -3.2430 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -2.4658 -1.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 2.4067 1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 -1.1573 3.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 0.7052 2.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -2.6813 -2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 2.2743 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 1.1313 -2.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -3.1521 -0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2061 -2.2372 -1.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9733 -2.3553 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3805 -1.3860 -0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0563 -1.4861 1.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6491 -0.1605 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -0.9061 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.9617 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -0.5809 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.5102 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 0.5285 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 1.3044 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 1.8070 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 -1.5625 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -2.1072 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 0.8835 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 3.0509 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 3.3869 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.5227 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 2.2117 3.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 4.6953 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 2.8564 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 1.9876 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -3.6240 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -2.8157 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 -1.7138 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -2.0488 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -2.0684 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -4.6922 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -1.9147 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 -3.7846 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 2.1163 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 1.2802 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 -2.1302 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 -1.1171 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 0.4652 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 1.9689 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2947 0.5025 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 3.7639 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.5331 3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 1.4615 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 2.6458 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 1.4365 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 1.9402 3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 3.1549 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 5.3054 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 4.5154 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 5.2837 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 3.9009 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 2.7097 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8827 1.7145 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 32 1 0 0 0 0 8 22 1 0 0 0 0 8 52 1 0 0 0 0 9 22 2 0 0 0 0 10 27 2 0 0 0 0 11 35 1 0 0 0 0 11 63 1 0 0 0 0 12 35 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > DBMET00917 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BYFGTSAYQQIUCN-WTKPLQERSA-N/SDF?record_type=3d > [H]\C(CC1=C(OC)C(C)=C2COC(=O)C2=C1OC1OC(C(O)C(O)C1O)C(O)=O)=C(/C)CCC(O)=O > InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4- > BYFGTSAYQQIUCN-WTKPLQERSA-N > C23H28O12 > 496.4612 > 496.15807636 > 11 > 63 > -0.0015558112309348934 > 48.283562577271596 > 1 > 5 > 0 > 0 > 6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.9298038923333328 > 1 > -2 > 3 > -2 > 3.572485261495072 > 2.739151038967352 > -3.686827189931354 > 189.27999999999994 > 117.24519999999995 > 9 > 0 > 6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$