52931638 -OEChem-01091813413D 56 59 0 1 0 0 0 0 0999 V2000 -2.3512 3.8336 -1.3608 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -0.9989 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 0.4603 -1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -2.2934 0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 2.1014 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -0.1009 2.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -3.8244 0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 1.8907 2.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 -1.9661 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -1.7027 -0.6223 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5036 0.3839 -0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2255 -1.6019 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2644 0.7336 0.8845 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5188 -0.1460 1.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7725 -0.8995 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -3.1475 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 1.2470 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 1.2535 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 2.0351 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 2.0482 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 2.8299 -2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.8363 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 2.0279 1.1069 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0217 0.9559 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 1.3156 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -0.3857 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 0.3337 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -1.3678 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 -1.0081 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 -3.1398 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 -3.7039 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -2.0860 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 0.5976 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 0.2616 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1545 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -0.9902 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -3.6606 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.2022 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -1.8470 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 2.2740 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -0.4527 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 0.6333 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 2.0550 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -4.7423 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 3.4390 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 3.0061 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 1.5779 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 2.3563 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 -0.6995 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 0.6198 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -2.4027 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -3.8790 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -2.9231 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 -4.6131 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 -2.9705 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4775 -3.9384 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 16 1 0 0 0 0 7 44 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DBMET01905 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XLJINMDXOSTAIJ-HQZKGGBDSA-N/SDF?record_type=3d > CCOC1=CC=C(C=C1)[C@@H](O)C1=CC(=CC=C1Cl)[C@]12OC[C@](CO)(O1)[C@@H](O)[C@H](O)[C@H]2O > InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17-,18+,19+,20-,21+,22+/m1/s1 > XLJINMDXOSTAIJ-HQZKGGBDSA-N > C22H25ClO8 > 452.88 > 452.1237955 > 8 > 56 > 45.808700109115875 > 1 > 5 > 0 > 1 > (1S,2S,3S,4R,5S)-5-{4-chloro-3-[(R)-(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol > 1.63 > 1.241682928666667 > -3.19 > 1 > 4 > 0 > 12.861476946256744 > 11.963675800211178 > -3.1476481593587913 > 128.84 > 110.43069999999999 > 6 > 1 > 2.94e-01 g/l > (1S,2S,3S,4R,5S)-5-{4-chloro-3-[(R)-(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol > 0 $$$$