25195624 -OEChem-10051722433D 61 64 0 1 0 0 0 0 0999 V2000 -0.0445 -4.5145 -1.3373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 0.0791 0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 1.4091 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 3.8812 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 1.9129 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 3.4767 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 -0.5316 0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 -0.3338 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 2.7951 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7079 1.6116 -0.5582 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7338 2.4274 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5089 0.3359 -0.8608 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9725 2.5251 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 1.1255 0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1974 3.5765 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 3.8590 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -0.8825 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 0.6793 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -1.2594 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -1.6258 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8713 0.3182 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -2.3795 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -2.7459 -2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -2.7511 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -3.1228 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -0.8073 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -2.1047 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -0.9148 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -0.7756 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -2.8388 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -0.1806 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -2.2438 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 3.1655 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.4844 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 2.3332 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 0.4563 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7770 2.3252 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 1.2402 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 3.4427 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1627 4.0667 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 4.5413 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2304 3.9127 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 0.4856 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2332 1.4257 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 3.5803 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 2.0385 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 3.5602 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -0.6915 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -1.3446 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4001 0.6571 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6011 -0.0243 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -3.3145 -3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -2.4593 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -3.8394 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 -0.7991 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 -1.1157 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4779 -1.6509 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -0.1919 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -3.8812 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 0.8549 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -2.8591 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 45 1 0 0 0 0 5 10 1 0 0 0 0 5 46 1 0 0 0 0 6 11 1 0 0 0 0 6 47 1 0 0 0 0 7 18 1 0 0 0 0 7 55 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > DB12236 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTCRKOKVYTVOLU-SJSRKZJXSA-N/SDF?record_type=3d > OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1 > InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1 > BTCRKOKVYTVOLU-SJSRKZJXSA-N > C24H29ClO7 > 464.94 > 464.160181 > 7 > 61 > 49.378595793933144 > 1 > 4 > 0 > 1 > (2S,3R,4R,5S,6R)-2-(4-chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol > 2.33 > 2.172681377 > -3.92 > 1 > 4 > 0 > 13.45675723636684 > 12.567882383749815 > -2.979190369034347 > 108.61000000000001 > 118.43619999999996 > 9 > 1 > 5.65e-02 g/l > (2S,3R,4R,5S,6R)-2-(4-chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$