Mrv0541 02241218152D          

 13 12  0  0  0  0            999 V2000
    1.2827    0.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.1247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000151

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
ZUFQODAHGAHPFQ-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO3

> <MOLECULAR_WEIGHT>
205.639

> <EXACT_MASS>
205.050570962

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03303610474091776

> <JCHEM_AVERAGE_POLARIZABILITY>
17.118903435484004

> <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 hydrochloride

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.9513212983333332

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
73.58

> <JCHEM_REFRACTIVITY>
44.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000151

> <NAME>
Pyridoxine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00165

> <DRUG_NAME>
Pyridoxine

> <CAS_NUMBER>
58-56-0

> <UNII>
68Y4CF58BV

$$$$