806
  Mrv1909 03012117452D          

 19 20  0  0  0  0            999 V2000
    6.6515    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 19  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03233

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

> <INCHI_KEY>
WKASGTGXOGALBG-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994560591791724

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03672841445982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoic acid

> <JCHEM_LOGP>
-0.5419883419999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.735794770148313

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1617451465864446

> <JCHEM_POLAR_SURFACE_AREA>
95.74000000000001

> <JCHEM_REFRACTIVITY>
65.3702

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03233

> <NAME>
M5, Pentoxifylline C-4 carboxylic acid

> <UNII>
B88HVM1NMZ

$$$$