118753619 -OEChem-09191915263D 59 61 0 1 0 0 0 0 0999 V2000 -8.0080 -3.8097 0.2679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 0.4856 -0.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -0.5906 -0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -3.3029 0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -2.9461 -1.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -1.0883 2.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 1.5828 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1304 1.5907 2.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 2.3059 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 1.5665 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 2.5670 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 -2.1545 0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9981 -1.9105 -1.1226 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8038 -0.9563 1.0552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3259 -0.5662 -1.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1547 0.3576 0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0066 1.5213 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 0.3860 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.5524 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 0.1207 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -0.7498 -1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 1.5875 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 1.5954 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 1.5992 0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5923 1.9961 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 1.1827 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 2.0000 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 1.1866 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0225 0.2319 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -0.6734 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7545 -0.1129 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 -1.9235 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3676 -1.3631 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 -2.2684 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -2.3770 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 -1.9290 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8769 -0.9513 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 -0.3940 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 0.5063 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 -3.1469 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 -2.7556 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 -1.0973 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -1.6645 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -0.4934 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -1.0249 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -0.7036 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 1.0000 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -0.1678 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 2.3481 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4405 1.9326 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 2.3364 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 0.8877 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 2.3259 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 0.8850 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 -0.4164 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8577 0.5711 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 3.3201 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 -2.6187 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9340 -1.6188 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 49 1 0 0 0 0 9 17 2 0 0 0 0 10 19 2 0 0 0 0 11 24 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 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 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 M END > DBMET02799 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UJNGWDHZBYRDRO-FRYOACGXSA-N/SDF?record_type=3d > CC(C)(OC1=CC=C(C=C1)C(O)C1=CC=C(Cl)C=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C23H25ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,15-19,21,25-28H,1-2H3,(H,29,30)/t15?,16-,17-,18+,19-,21?/m0/s1 > UJNGWDHZBYRDRO-FRYOACGXSA-N > C23H25ClO10 > 496.89 > 496.1136247 > 9 > 59 > 48.3119016357996 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R)-6-[(2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-methylpropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.35 > 1.9682295279999997 > -3.32 > 1 > 3 > -1 > 12.198936633861024 > 3.161592478189212 > -3.3637253021231515 > 162.98000000000002 > 116.01509999999999 > 8 > 1 > 2.35e-01 g/l > (2S,3S,4S,5R)-6-({2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$