806
  Mrv1909 03012117442D          

 20 21  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
    2.3645    1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 O   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 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03232

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)

> <INCHI_KEY>
JDMFPLGXRUJOTC-UHFFFAOYSA-N

> <FORMULA>
C12H16N4O4

> <MOLECULAR_WEIGHT>
280.284

> <EXACT_MASS>
280.117155011

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995998514315375

> <JCHEM_AVERAGE_POLARIZABILITY>
28.18019747164323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)pentanoic acid

> <JCHEM_LOGP>
-0.0974196770000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6024057320445517

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1617409321815555

> <JCHEM_POLAR_SURFACE_AREA>
95.74000000000001

> <JCHEM_REFRACTIVITY>
69.97119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03232

> <NAME>
M4, Pentoxifylline C-5 carboxylic acid

> <UNII>
O96A21QV23

$$$$