50942
  -OEChem-01181817463D

 33 35  0     0  0  0  0  0  0999 V2000
    3.1326   -0.7290   -0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    1.2294    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    2.2681    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    0.4145   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.5586    0.6955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.0369   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.3633   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.3182    0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.1817    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.4907   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.0553    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1525    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.8100   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    0.6299   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.2958    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.9250    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.2504   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -2.2356   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.6972   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    1.0893    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.4332    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    1.0891   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.3493   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -1.3465    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277    0.7677   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    1.1070   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.5779    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -1.9876   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -2.8335    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -2.8142   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    3.4931   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    2.7880    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    2.8075   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
HWXIGFIVGWUZAO-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92420141896592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(1,3-dioxolan-2-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.4852434813333341

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3012316306257796

> <JCHEM_POLAR_SURFACE_AREA>
76.9

> <JCHEM_REFRACTIVITY>
64.68680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxofylline

> <JCHEM_VEBER_RULE>
0

$$$$