Mrv1572004221607022D          

 17 18  0  0  0  0            999 V2000
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13573

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acefylline

> <SALTS>
Acefylline piperazine

$$$$