588
  -OEChem-10051722353D

 15 15  0     0  0  0  0  0  0999 V2000
    2.6218    0.0716    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.6308   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -1.1243   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -1.5409    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.2664   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7331   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    0.0280   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.4013    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.8511    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.8511   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.1712   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    2.4760   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    1.1803    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -1.1659    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -2.5508    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CC(=O)NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

> <INCHI_KEY>
DDRJAANPRJIHGJ-UHFFFAOYSA-N

> <FORMULA>
C4H7N3O

> <MOLECULAR_WEIGHT>
113.1179

> <EXACT_MASS>
113.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00873999737736241

> <JCHEM_AVERAGE_POLARIZABILITY>
10.740687612806514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-imino-1-methylimidazolidin-4-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.0644828886666666

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.098047609683173

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.45364899780501

> <JCHEM_PKA_STRONGEST_BASIC>
4.962594581872912

> <JCHEM_POLAR_SURFACE_AREA>
56.190000000000005

> <JCHEM_REFRACTIVITY>
38.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$