3758
  -OEChem-10051721123D

 30 31  0     0  0  0  0  0  0999 V2000
    0.7497   -2.4962   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.4174    0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -0.1704   -0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -1.4852    0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    2.1553    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.2591   -0.4738 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.0212   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.0412    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.9558   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    0.8637    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.4581   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -1.2526    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    1.2421    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.3632    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -2.8115    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    2.9586   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.8751   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.8723   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.1423   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.2570    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -2.1302    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.3630    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.1482    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    2.1756    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    1.3301    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    2.4643    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.7697    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -3.3523    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -3.3564   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    4.0367   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  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 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

> <INCHI_KEY>
APIXJSLKIYYUKG-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O2

> <MOLECULAR_WEIGHT>
222.2438

> <EXACT_MASS>
222.111675712

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0375758457060292

> <JCHEM_AVERAGE_POLARIZABILITY>
22.51991224443185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.4356641993333336

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40813956980946

> <JCHEM_PKA_STRONGEST_BASIC>
2.4238107803722104

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
57.369

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$