Mrv1718006261813192D          

 14 15  0  0  0  0            999 V2000
    1.4046    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  0  0  0  0
  8  7  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14132

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-chlorotheophylline

> <SYNONYMS>
1,3-dimethyl-8-chloroxanthine; 8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; Chlorotheophylline; Chlortheophylline

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