Mrv1572003301620252D          

 13 12  0  0  0  0            999 V2000
   -0.4125   -2.6964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001795

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
FCHXJFJNDJXENQ-UHFFFAOYSA-N

> <FORMULA>
C8H10ClNO3

> <MOLECULAR_WEIGHT>
203.62

> <EXACT_MASS>
203.0349209

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <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 hydrochloride

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.17853081366666687

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
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>
pyridoxal hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001795

> <NAME>
Pyridoxal hydrochloride

> <DRUG_DRUGBANK_ID>
DB00147

> <DRUG_NAME>
Pyridoxal

> <CAS_NUMBER>
65-22-5

> <UNII>
1416KF0QBC

$$$$