15023898
  -OEChem-03012115123D

 35 36  0     0  0  0  0  0  0999 V2000
    0.7338    2.2547    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -2.4299    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267    0.0526    0.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -0.0925    0.6051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.3870   -0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    1.9587   -0.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.0165   -0.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -0.0956    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -0.0086   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    0.0171    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    1.1656    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.0179    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -1.3878    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.0961   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -0.1811   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -2.6391   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854    0.1194   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    1.2872   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7091    0.2688   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.9991    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.7561    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.8929   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -0.8610   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.8742    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.8822    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -0.7680   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    1.0065   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    2.9608   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -3.5006   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -2.7357    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -2.6247   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.8052   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    1.2326   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -0.5461   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    0.2249   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(NC=N2)C(=O)N(CCCCC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7H,3-6H2,1-2H3,(H,13,14)

> <INCHI_KEY>
PVUYHZOYPIJUBZ-UHFFFAOYSA-N

> <FORMULA>
C12H16N4O3

> <MOLECULAR_WEIGHT>
264.285

> <EXACT_MASS>
264.122240391

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.134575891160172

> <JCHEM_AVERAGE_POLARIZABILITY>
27.13782914747833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
0.00852978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.642867158950683

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.808261663435539

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7799983079381095

> <JCHEM_POLAR_SURFACE_AREA>
86.37

> <JCHEM_REFRACTIVITY>
68.62559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$