1676
  -OEChem-10051719243D

 24 25  0     0  0  0  0  0  0999 V2000
    1.1109   -2.5832    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -1.1805   -0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -0.2759    0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -1.8499   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.6366   -0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    2.0704    0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.0746    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.7208    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.2733   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    0.4271   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -1.6297    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.8973   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.6186   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.5950    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.7332    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.9746    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.6365   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    1.0726   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -2.8219   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    1.7997   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -0.1801    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.7534   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    1.5464    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    3.6490    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1C2=C(NC=N2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

> <INCHI_KEY>
SIQPXVQCUCHWDI-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O2

> <MOLECULAR_WEIGHT>
194.1906

> <EXACT_MASS>
194.080375584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12829660424253944

> <JCHEM_AVERAGE_POLARIZABILITY>
18.715866447566768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.11366737333333343

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.887268290679575

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8326588265000625

> <JCHEM_PKA_STRONGEST_BASIC>
-0.766898519698848

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
49.310399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$