118753608 -OEChem-09191915233D 57 59 0 1 0 0 0 0 0999 V2000 -6.6513 1.5744 2.4037 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 1.2358 -1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 0.0640 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 4.1609 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 2.3443 1.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 2.8721 0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 -3.1894 0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 1.7678 -2.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 1.5292 -3.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -1.4244 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -1.3737 -2.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 2.8313 0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3936 2.4624 0.4416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9828 2.7869 -0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3584 1.1421 -0.3283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0943 1.4907 -0.9762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3389 1.5923 -2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -2.2385 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -1.1810 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -2.9786 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 -1.5620 2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 -2.7126 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -2.6521 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.2884 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -1.7427 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -2.1671 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -1.8034 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -1.2357 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.5369 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 0.6359 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 -1.0568 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 1.2887 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -0.4041 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 0.7686 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 2.1809 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 3.2657 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 3.6577 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 0.9800 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 0.6289 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 4.7600 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 2.1191 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 2.1318 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -3.5082 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -2.2913 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -0.9255 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 -3.7366 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -0.9244 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -2.3094 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 1.8333 -2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -3.0042 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -2.3490 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 -2.1486 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -1.4792 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 1.0489 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 -1.9709 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 2.2012 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9100 -0.8210 0.8498 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 28 2 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 43 1 0 0 0 0 20 44 1 0 0 0 0 20 46 1 0 0 0 0 21 45 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 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 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 M END > DBMET02797 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHOJZVSZYFTIOZ-DAZJWRSOSA-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/C23H23ClO10/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/h3-10,16-19,21,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1 > BHOJZVSZYFTIOZ-DAZJWRSOSA-N > C23H23ClO10 > 494.88 > 494.0979746 > 9 > 57 > 47.931866780844715 > 1 > 4 > 0 > 0 > (2S,3S,4S,5R)-6-({2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.07 > 2.4106921453333334 > -3.50 > 1 > 3 > -1 > 12.212584988387086 > 3.1243713636795043 > -3.686899639544912 > 159.82000000000002 > 115.49189999999999 > 8 > 1 > 1.58e-01 g/l > (2S,3S,4S,5R)-6-({2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$