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
> <DATABASE_ID>
DB01789

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H]1C=C(CO)C[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
InChIKey=BMZJPVSGERKRHP-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26658650938348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
159.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.2194196293333333

> <ALOGPS_LOGS>
0.26

> <JCHEM_MASS>
159.183

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.791803356923776

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.433428640082358

> <JCHEM_PKA_STRONGEST_BASIC>
8.6103808098836

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
40.67529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene

$$$$