Mrv0541 02231215552D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02037

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(O)=C(N)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)

> <INCHI_KEY>
HWSJQFCTYLBBOF-UHFFFAOYSA-N

> <FORMULA>
C4H6N4O2

> <MOLECULAR_WEIGHT>
142.116

> <EXACT_MASS>
142.049075456

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2177118340135266e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
12.334354534633436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diaminopyrimidine-4,6-diol

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.34754601333333324

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.291020829322362

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.913202084219465

> <JCHEM_PKA_STRONGEST_BASIC>
0.4050642535158981

> <JCHEM_POLAR_SURFACE_AREA>
118.28

> <JCHEM_REFRACTIVITY>
36.6579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02037

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01148

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Diaminopyrimidin-4,6-diol

$$$$