Mrv1572003311619102D          

 17 16  0  0  0  0            999 V2000
    1.7862   -0.5251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6 17  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001801

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO6P.H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;/h2-3,11H,4H2,1H3,(H2,12,13,14);1H2

> <INCHI_KEY>
CEEQUQSGVRRXQI-UHFFFAOYSA-N

> <FORMULA>
C8H12NO7P

> <MOLECULAR_WEIGHT>
265.158

> <EXACT_MASS>
265.035138728

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.898887181263255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid hydrate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.0856087036128135

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.691277029499376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.680298610655746

> <JCHEM_PKA_STRONGEST_BASIC>
4.109012435085948

> <JCHEM_POLAR_SURFACE_AREA>
116.95

> <JCHEM_REFRACTIVITY>
54.746300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxal phosphate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001801

> <NAME>
Pyridoxal phosphate hydrate

> <DRUG_DRUGBANK_ID>
DB00114

> <DRUG_NAME>
Pyridoxal phosphate

> <CAS_NUMBER>
41468-25-1

> <UNII>
5V5IOJ8338

$$$$