193758 -OEChem-10051719493D 25 25 0 1 0 0 0 0 0999 V2000 1.5196 -0.2353 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 -1.7612 1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -1.2425 -1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 0.6053 -0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 2.0358 -0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -0.3877 -0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7150 -1.4688 0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4595 0.9498 0.4392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7591 -1.0349 0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0014 0.4166 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 1.2960 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 0.8268 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -0.7067 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -2.3910 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 0.8482 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -1.6608 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.3177 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 1.8820 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 0.2330 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 1.7659 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 2.8578 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.1002 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -2.0538 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 -2.1921 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 1.1611 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 23 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 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 > DB02120 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XPHOBMULWMGEBA-VZFHVOOUSA-N/SDF?record_type=3d > [H][C@]1(N)C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O > InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 > XPHOBMULWMGEBA-VZFHVOOUSA-N > C7H13NO4 > 175.1824 > 175.084457909 > 5 > 25 > 0.9527274254034158 > 16.942657206023192 > 1 > 5 > 0 > 0 > (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol > -2.34 > -3.138415776333333 > 0.29 > 0 > 1 > 1 > 1 > 13.90601491264494 > 12.83233827360179 > 8.304374878755935 > 106.94000000000001 > 41.882799999999996 > 1 > 1 > 3.42e+02 g/l > biotin > 0 $$$$