147
  Mrv0541 02231214282D          

 12 12  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00147

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(CO)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

> <INCHI_KEY>
RADKZDMFGJYCBB-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.162

> <EXACT_MASS>
167.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09530046901338503

> <JCHEM_AVERAGE_POLARIZABILITY>
16.280640988280627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.17853081366666687

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.658014655901226

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.971193899104745

> <JCHEM_PKA_STRONGEST_BASIC>
4.110818751313327

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
43.8734

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00147

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00049

> <DRUG_GROUPS>
experimental; nutraceutical

> <GENERIC_NAME>
Pyridoxal

> <SYNONYMS>
2-methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine; 3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde; 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde; 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde; Piridoxal; Pyridoxaldehyde

> <SALTS>
Pyridoxal hydrochloride

$$$$