10661
  -OEChem-06261813193D

 21 22  0     0  0  0  0  0  0999 V2000
    4.3178    0.1229    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    2.7260   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -1.4147   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.4114    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    0.6644    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    1.1310    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -1.0981    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.6369   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.7304   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.7772   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -2.8653    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.3360    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -0.0054    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.0833    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -3.3371    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -3.1836    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -3.1838   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    2.4247    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.0133    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    1.0233   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14132

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(NC(Cl)=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

> <INCHI_KEY>
RYIGNEOBDRVTHA-UHFFFAOYSA-N

> <FORMULA>
C7H7ClN4O2

> <MOLECULAR_WEIGHT>
214.609

> <EXACT_MASS>
214.025753195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.37235330240836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.14469267099999997

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.142268260122016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.311220829464784

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
49.9604

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chlorotheophylline

> <JCHEM_VEBER_RULE>
0

$$$$