79143
  -OEChem-02282017303D

 16 16  0     0  0  0  0  0  0999 V2000
    1.4628   -1.8133   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.4712    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.0709    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -0.3040    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.5262   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    1.3411   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.8568    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.7757    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.0692    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    2.5230   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    2.1561   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.3596    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.3563   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -0.1353    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    0.4519   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -1.2507    0.0010 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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04314

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)

> <INCHI_KEY>
HWPZZUQOWRWFDB-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O

> <MOLECULAR_WEIGHT>
125.1286

> <EXACT_MASS>
125.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009087979032131701

> <JCHEM_AVERAGE_POLARIZABILITY>
12.017119335602302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.0138900770000001

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.221021011258117

> <JCHEM_PKA_STRONGEST_BASIC>
4.962432219425639

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
32.845200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$