440995 -OEChem-10051720353D 45 46 0 1 0 0 0 0 0999 V2000 -0.0229 -0.8150 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 0.7383 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 -0.7489 0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 1.9588 -1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -2.7017 -0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -1.4747 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 1.1954 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 2.1805 -1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 0.6998 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -3.3492 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 2.8796 1.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 -0.2387 -0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7265 0.8718 -1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1533 -0.6504 0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2088 -1.3265 0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3201 -1.2924 -0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6427 -1.0193 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8055 0.4704 0.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0818 1.3546 -0.4988 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5673 0.9868 1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0156 0.1803 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7064 -2.3865 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 2.4872 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 0.2071 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 0.5401 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -1.1605 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -1.8288 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -0.9369 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.5921 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 0.6405 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 0.4668 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 1.9739 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -0.3225 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -1.9544 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 -2.9015 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 3.0637 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 2.7455 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.6245 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -2.8440 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -2.4175 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 1.1850 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 2.4617 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 0.0597 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 -2.8843 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 2.6344 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > DB04465 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GUBGYTABKSRVRQ-QKKXKWKRSA-N/SDF?record_type=3d > OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 > GUBGYTABKSRVRQ-QKKXKWKRSA-N > C12H22O11 > 342.2965 > 342.116211546 > 11 > 45 > -6.614814377167016e-05 > 31.31998646140109 > 0 > 8 > 0 > 0 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol > -3.01 > -4.703374863666666 > 0.23 > 0 > 0 > 2 > 0 > 12.17368931723461 > 11.254374125721942 > -2.9810835652988272 > 189.52999999999997 > 68.3367 > 4 > 0 > 5.86e+02 g/l > biotin > 0 $$$$