2733981
  -OEChem-10051719473D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.9137   -2.4399   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    2.3031   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    1.1924    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.1517    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.0500    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.1340   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -0.0801    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.2536    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    2.0666    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -0.9024   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    0.8422   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    1.0447   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.6810   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -2.3600   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02037

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HWSJQFCTYLBBOF-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$