1174
  -OEChem-10051720153D

 12 12  0     0  0  0  0  0  0999 V2000
    2.3264    0.9651    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.0232    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.0199   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.0221    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4141   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.6955    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.0676   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.0357   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -1.5702    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.6063   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.7761    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03419

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

> <INCHI_KEY>
ISAKRJDGNUQOIC-UHFFFAOYSA-N

> <FORMULA>
C4H4N2O2

> <MOLECULAR_WEIGHT>
112.0868

> <EXACT_MASS>
112.027277382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015482310521306036

> <JCHEM_AVERAGE_POLARIZABILITY>
9.36551055096874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-0.8552909999999998

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.75667787006284

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.803392786213806

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5116186106121114

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
25.9693

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$