Mrv0541 02231215592D          

 11 12  0  0  0  0            999 V2000
   14.2313   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888   -9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -10.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -10.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175  -10.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02134

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02134

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xanthine

$$$$