3082496
  -OEChem-03012112443D

 36 37  0     0  0  0  0  0  0999 V2000
    0.6084    2.0226    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -2.6484    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185    0.3580   -1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    0.3650    0.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.3151    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -1.6721   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.6367   -0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -0.3680   -0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -0.2487    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.1146   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    0.7284    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -0.0098    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.4894   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.9207    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.6282    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    0.1184   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    0.9286   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.9457   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    3.0716   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    0.2900   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.1459    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.6039    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.7721   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -0.9764   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -0.8930    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    0.8578    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    0.9897   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -0.7804   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    1.4064   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -3.7850   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -3.0745    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.9388   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    3.5126   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    3.4458   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    3.3080    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    0.4718   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 36  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03232

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$