1188
  -OEChem-10191719373D

 15 16  0     0  0  0  0  0  0999 V2000
   -0.2090   -2.6604    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.0526    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    1.4160   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.6662    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.7967   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    1.5418   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.4947   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.8645   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    0.5965   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.5879    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    2.4268    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.5458    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.4004   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.7326    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC2=C(NC=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
LRFVTYWOQMYALW-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O2

> <MOLECULAR_WEIGHT>
152.1109

> <EXACT_MASS>
152.033425392

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10012031129025462

> <JCHEM_AVERAGE_POLARIZABILITY>
12.702109770186718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.20706379166666647

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.810047823041597

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.95441284682201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7029128013615076

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
36.9219

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$