70569
  -OEChem-10061700273D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.3231    2.0074   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -2.6550   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -0.3256   -0.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.6696    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.6381    0.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.3572    0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.1038   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.2680   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -0.0175   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    0.2071    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.7263   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.9107   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -0.4856    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.6333   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.3310    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    0.9377    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.9368    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    0.6248    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    3.0694    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.9439    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.8019    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -1.1780   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    0.5677   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.9408   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    0.8065   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.6208    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.1200    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -0.5976   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    1.1313   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.4197    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -3.7780    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -3.0834   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -2.9051    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167    1.5694    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -0.1716    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.7008    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    3.4615    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    3.2809   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    3.5146    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
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 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13634

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3

> <INCHI_KEY>
MRWQRJMESRRJJB-UHFFFAOYSA-N

> <FORMULA>
C13H20N4O2

> <MOLECULAR_WEIGHT>
264.329

> <EXACT_MASS>
264.1586259

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.260078018297083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6673907529999994

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9270916443158027

> <JCHEM_POLAR_SURFACE_AREA>
58.440000000000005

> <JCHEM_REFRACTIVITY>
72.90679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentifylline

> <JCHEM_VEBER_RULE>
0

$$$$