Mrv1652305221920582D          

 19 20  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  5  7  1  6  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
  4 14  1  6  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  1  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022944

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](C)(O)C([H])(O)[C@]1([H])CNC2=C(N1)C(O)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)/t4-,5-,7?/m0/s1

> <INCHI_KEY>
XHZMOKNFPZDZBZ-CNGBTNQNSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.2325

> <EXACT_MASS>
226.106590334

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.798000177457602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(6S)-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.1349783536666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.631383781281194

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.867526394034464

> <JCHEM_PKA_STRONGEST_BASIC>
1.2763183749875195

> <JCHEM_POLAR_SURFACE_AREA>
110.53000000000002

> <JCHEM_REFRACTIVITY>
60.09259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(6S)-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022944

> <GENERIC_NAME>
4a-Hydroxytetrahydrobiopterin

$$$$