Mrv0541 02231215582D 12 12 0 0 1 0 999 V2000 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 6 0 0 0 M END > DB02120 > drugbank > N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O > 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 > InChIKey=XPHOBMULWMGEBA-WNJXEPBRSA-N > 5 > 16.822595264809273 > 1 > 5 > 175.084457909 > 0 > C7H13NO4 > 0 > (1R,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol > -2.34 > -3.138415776333333 > 0.29 > 175.1824 > 0 > 1 > 1 > 13.906014912644938 > 12.832338273601788 > 8.304374878755935 > 106.94000000000001 > 41.882799999999996 > 1 > 1 > 3.42e+02 g/l > (1R,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol > 0 > DB02120 > experimental > 6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol $$$$