Mrv1652301121721412D          

 18 16  0  0  0  0            999 V2000
   -0.0447    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.4180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.8820    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3570    0.0000 O   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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002045

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N2O5P.2H2O/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14;;/h3,11H,2,4,9H2,1H3,(H2,12,13,14);2*1H2

> <INCHI_KEY>
XYFGQXNREWPENX-UHFFFAOYSA-N

> <FORMULA>
C8H17N2O7P

> <MOLECULAR_WEIGHT>
284.205

> <EXACT_MASS>
284.077337893

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.13335081158607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid dihydrate

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.2240254392379724

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.741483417681487

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7417589844386874

> <JCHEM_PKA_STRONGEST_BASIC>
9.905510964077699

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
56.63569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrate pyridoxamine-5'-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002045

> <NAME>
Pyridoxamine phosphate

> <DRUG_DRUGBANK_ID>
DB11673

> <DRUG_NAME>
Pyridoxamine

> <CAS_NUMBER>
84878-64-8

> <UNII>
QWW7V29814

$$$$