13611
  -OEChem-10051720223D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.5594    1.7761    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.0662   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -1.2176    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -0.8124   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    0.8599    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.5094    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    0.0762   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -2.5682    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.0306   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -1.9942    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.0378   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.7648   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

> <INCHI_KEY>
BISHACNKZIBDFM-UHFFFAOYSA-N

> <FORMULA>
C4H5N3O2

> <MOLECULAR_WEIGHT>
127.1014

> <EXACT_MASS>
127.038176419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.026026197308885318

> <JCHEM_AVERAGE_POLARIZABILITY>
10.735848514481034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.7392962589999996

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.454477977665693

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.573142634173783

> <JCHEM_PKA_STRONGEST_BASIC>
-5.777527044063051

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
29.594200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$