65599
  -OEChem-08312313153D

 38 39  0     0  0  0  0  0  0999 V2000
    0.3716   -1.8123   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -1.3417    0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853   -0.4326   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    1.1673   -0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    0.5826    0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -1.6019   -0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    2.4298    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.8347   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.5740    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.3089   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.2149   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    1.1068    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -1.1128   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    2.4325   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -0.0304    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.8186    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.4735    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -3.0469   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705   -0.3525    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8868   -0.5753    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.0247   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    1.6760   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.2386    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.4629    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -0.6799   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    1.0265   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    3.3108   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.8702    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.8619    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    0.9189    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    2.0257    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.1746    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -3.5794   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -3.4061    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9775    0.3290    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602   -0.8022    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5774   -1.4185    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
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  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
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 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
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 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
XBEDAMVJWVPVDS-UHFFFAOYSA-N

> <FORMULA>
C13H18N4O3

> <MOLECULAR_WEIGHT>
278.312

> <EXACT_MASS>
278.137890456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05970766017082865

> <JCHEM_AVERAGE_POLARIZABILITY>
29.16054188540382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.23220584566666638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64274040565978

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1776746402221698

> <JCHEM_POLAR_SURFACE_AREA>
75.51

> <JCHEM_REFRACTIVITY>
73.52229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lomifylline

> <JCHEM_VEBER_RULE>
0

$$$$