449462 -OEChem-02132012493D 25 25 0 1 0 0 0 0 0999 V2000 0.8199 0.9662 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -2.0059 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -1.6616 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 2.5962 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 0.6136 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 0.7876 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 -0.9817 0.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2871 -1.3697 0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5391 0.3511 -0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2390 -0.2118 0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4760 1.4230 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6728 -0.5071 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 -0.9065 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -2.2822 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 0.2192 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 0.0131 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 1.6871 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 -0.6637 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -1.3866 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 0.1325 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 1.6856 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -1.7871 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -0.8288 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 3.3493 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 0.4014 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > DB02678 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MSWZFWKMSRAUBD-VFUOTHLCSA-N/SDF?record_type=3d > N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O > InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1 > MSWZFWKMSRAUBD-VFUOTHLCSA-N > C6H13NO5 > 179.1711 > 179.079372531 > 6 > 25 > 0.9443371885114902 > 16.884953651618652 > 1 > 5 > 0 > 0 > (2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol > -2.73 > -3.0394210146666665 > 0.49 > 0 > 1 > 1 > 1 > 12.974072372694078 > 11.726975176724002 > 8.229727434444008 > 116.17000000000002 > 37.5809 > 1 > 1 > 5.51e+02 g/l > L-3-phenyllactic acid > 0 $$$$