Mrv1909 03012120112D          

 19 20  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -5.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -3.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03235

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)CCCCN1C(=O)N(C)C2=C(NC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7-8,17H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1

> <INCHI_KEY>
BMMSHXKNEHRMPT-MRVPVSSYSA-N

> <FORMULA>
C12H18N4O3

> <MOLECULAR_WEIGHT>
266.301

> <EXACT_MASS>
266.137890456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1345758206841369

> <JCHEM_AVERAGE_POLARIZABILITY>
27.93324017709626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5R)-5-hydroxyhexyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
-0.020957569666666648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.68303306498672

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.808261918607147

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7220245020168742

> <JCHEM_POLAR_SURFACE_AREA>
89.53000000000002

> <JCHEM_REFRACTIVITY>
69.75659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03235

> <NAME>
M7, 7-demethylated M1 Pentoxifylline

$$$$