1175
  -OEChem-04132315293D

 16 17  0     0  0  0  0  0  0999 V2000
   -0.7342   -2.6384   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    1.2735    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.3382   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -0.9098    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    1.4240   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.6867   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.7814   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.5472    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -1.4164    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.2830    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    0.7189   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    2.3322   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -1.8617    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.4390   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.2270   -0.0004 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 12  2  0  0  0  0
  4  8  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 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

> <INCHI_KEY>
LEHOTFFKMJEONL-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O3

> <MOLECULAR_WEIGHT>
168.1103

> <EXACT_MASS>
168.028340014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3798421077333849

> <JCHEM_AVERAGE_POLARIZABILITY>
13.613776026394035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <JCHEM_LOGP>
-1.5441929356666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.972761778718843

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.246926773305706

> <JCHEM_PKA_STRONGEST_BASIC>
-6.523072814060841

> <JCHEM_POLAR_SURFACE_AREA>
99.32999999999998

> <JCHEM_REFRACTIVITY>
45.6286

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$