Mrv1652301121721412D          

 13 12  0  0  0  0            999 V2000
   -0.4168    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002046

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2.ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;/h3,11-12H,2,4,9H2,1H3;1H

> <INCHI_KEY>
PFIPZKASKUWLHH-UHFFFAOYSA-N

> <FORMULA>
C8H13ClN2O2

> <MOLECULAR_WEIGHT>
204.65

> <EXACT_MASS>
204.0665554

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.526349786777182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.6069905405485954

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.85255410474139

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.809408884689676

> <JCHEM_PKA_STRONGEST_BASIC>
9.612992220108088

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
45.7628

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002046

> <NAME>
Pyridoxamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11673

> <DRUG_NAME>
Pyridoxamine

> <CAS_NUMBER>
5103-96-8

> <UNII>
58WN04G9K9

$$$$