Mrv1652309032023582D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  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  0  0  0  0
  7  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  2  2  0  0  0  0
 11  4  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000239

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <INCHI_KEY>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.1778

> <EXACT_MASS>
169.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.112304740817216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.9513212983333332

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.533140285427315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397430003835803

> <JCHEM_PKA_STRONGEST_BASIC>
5.584997111043129

> <JCHEM_POLAR_SURFACE_AREA>
73.58000000000001

> <JCHEM_REFRACTIVITY>
44.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000239

> <GENERIC_NAME>
Pyridoxine

> <SYNONYMS>
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine; 2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine; 3-hydroxy-2-Picoline-4,5-dimethanol; 3-Hydroxy-4,5-dimethylol-alpha-picoline; 5-Hydroxy-6-methyl-3,4-pyridinedimethanol; Adermine; Gravidox; Hydoxin; Piridossina; Piridoxina; Pyridoxin; Pyridoxine; Pyridoxinum; Pyridoxol; Pyridoxolum

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