69550
  -OEChem-10061700253D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.5260   -2.1576   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.6066    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.8591    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.0043    1.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.7272   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.9652    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.4049   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    2.3869   -0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1383   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    1.1756   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.2400   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.3587    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    0.0744   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    2.0813   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    2.1030    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -2.7752   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -0.2454    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -0.8342   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    0.7591   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.7910   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    2.7435   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    1.7825    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    2.6661    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -3.5170   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -2.9571    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.8811   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -1.0822    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

> <INCHI_KEY>
HCYFGRCYSCXKNQ-UHFFFAOYSA-N

> <FORMULA>
C9H10N4O4

> <MOLECULAR_WEIGHT>
238.203

> <EXACT_MASS>
238.070204818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.81266792857246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.0676622833333338

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2622646839458302

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0357759017948838

> <JCHEM_POLAR_SURFACE_AREA>
95.74000000000001

> <JCHEM_REFRACTIVITY>
55.9158

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acefylline

> <JCHEM_VEBER_RULE>
0

$$$$