4740
  -OEChem-01142111183D

 38 39  0     0  0  0  0  0  0999 V2000
    0.6376    2.0245    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.6413    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933    0.2065    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.3104    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.6738   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.6279   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -0.3787   -0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.2387    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.0875   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    0.0170    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.7242    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.9216    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -0.4948   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.6246    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    0.1600   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    0.9159   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -2.9489   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    3.0619   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478    0.2622   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604    0.4769   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -1.1399    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.6092    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.8053   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9421   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.8765    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -0.8735    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -0.7056   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.0624   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    1.3897   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -3.7848   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -3.0896    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -2.9346   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    3.4988   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    3.4475   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    3.2903    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720    1.4351   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941   -0.3379   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8677    0.4868   -0.9852 H   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
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00806

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

> <INCHI_KEY>
BYPFEZZEUUWMEJ-UHFFFAOYSA-N

> <FORMULA>
C13H18N4O3

> <MOLECULAR_WEIGHT>
278.307

> <EXACT_MASS>
278.137890462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.890690918987495e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
29.26959347931491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
0.23220584566666638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64286715835779

> <JCHEM_PKA_STRONGEST_BASIC>
-1.161722457776127

> <JCHEM_POLAR_SURFACE_AREA>
75.51

> <JCHEM_REFRACTIVITY>
73.52229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$