439186 -OEChem-10051720133D 45 46 0 1 0 0 0 0 0999 V2000 -0.1247 -0.3784 -0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 0.3057 1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 1.2964 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -2.1944 1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -2.8812 -0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -2.1228 -0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.7282 -1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -2.1309 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 0.5106 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 3.2878 -1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 2.9850 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.0593 0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0246 -1.3204 0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0183 -0.7970 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8068 1.0253 -0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0402 -1.8240 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0825 -1.1885 -0.7706 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6762 0.0647 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4812 -0.9874 0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5730 1.0012 0.3868 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9923 0.1670 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0229 2.3327 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 2.1796 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 0.3323 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -1.8581 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.2861 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.7066 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -2.2685 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -0.9634 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -0.2255 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 1.4058 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 -0.7572 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -0.1220 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 2.7322 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 2.2108 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 1.8423 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 2.7936 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 -2.9820 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -2.4879 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -1.7532 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 0.1643 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -1.8872 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 0.4499 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 3.3917 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 2.4236 2.1504 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 > DB03323 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GUBGYTABKSRVRQ-PICCSMPSSA-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-PICCSMPSSA-N > C12H22O11 > 342.2965 > 342.116211546 > 11 > 45 > -6.614814377167016e-05 > 31.57121661904174 > 0 > 8 > 0 > 0 > (2R,3S,4S,5R,6R)-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 > 12.173689317234611 > 11.254374125721942 > -2.9810835652988272 > 189.52999999999997 > 68.3367 > 4 > 0 > 5.86e+02 g/l > tetrahydrofolic acid > 0 $$$$