95034
  -OEChem-10051723573D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.6357    2.7252    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -1.4164   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.4121    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    0.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.1311   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -1.0980    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    0.1317    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    0.7301   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.6372   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    1.4977   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -0.7784   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.0051    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.8660    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    1.3343    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.0837   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -3.3381    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -3.1840    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -3.1844   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    2.4231    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    1.0162    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.0166   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    1.0374    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.6754    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01778

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(NC(=N)N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)

> <INCHI_KEY>
ZZESAIGPDOBLKZ-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O2

> <MOLECULAR_WEIGHT>
195.1787

> <EXACT_MASS>
195.075624557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9820822705076884

> <JCHEM_AVERAGE_POLARIZABILITY>
18.400688454877894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-imino-1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.2238459576666667

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.473621920698413

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.265543718442299

> <JCHEM_PKA_STRONGEST_BASIC>
8.740353035851774

> <JCHEM_POLAR_SURFACE_AREA>
88.53

> <JCHEM_REFRACTIVITY>
67.89399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$