Mrv0541 02231215432D 11 11 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 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 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 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 6 0 0 0 M END > DB01789 > drugbank > N[C@H]1C=C(CO)C[C@@H](O)[C@@H]1O > InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6+,7+/m0/s1 > InChIKey=BMZJPVSGERKRHP-RRKCRQDMSA-N > 4 > 16.26658650938348 > 1 > 4 > 159.089543287 > 0 > C7H13NO3 > 0 > (1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol > -1.93 > -2.2194196293333333 > 0.26 > 159.183 > 0 > 1 > 1 > 14.791803356923776 > 13.433428640082358 > 8.6103808098836 > 86.71000000000001 > 40.67529999999999 > 1 > 1 > 2.93e+02 g/l > (1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol > 0 > DB01789 > experimental > 1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene $$$$