Mrv1718004261821582D          

 14 15  0  0  0  0            999 V2000
    0.1147   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -0.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    0.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.0034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14018

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

> <INCHI_KEY>
SKTFQHRVFFOHTQ-UHFFFAOYSA-N

> <FORMULA>
C7H7BrN4O2

> <MOLECULAR_WEIGHT>
259.063

> <EXACT_MASS>
257.975238

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67324502437181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.2947454573333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.575023920224055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00363862255592

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
52.5593

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pamabrom

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14018

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bromotheophylline

> <SYNONYMS>
8-Bromotheophylline

> <PRODUCTS>
BackAid Max; Cramp Tabs; Crane Safety Cramp; Diurex; Diurex Max; Diurex Water Caplets; Diurex Water Capsules; Extra Strength Multi-symptom Pms Relief; Extra Strength Tylenol Menstrual Caplets; Fem Relief; Fem-prin; Femadrine; Green Guard Cramp Relief; Green Guard PMS Relief; Leader Premenstrual; Medi First Cramp; Medi First PMS Relief; Medi First Plus Cramp; Medi First Plus PMS Relief; Menstrual Pain Relief; Menstrual Pain Relief Maximum Strength; Menstrual Pain Relief Maximum Strength / Multi Symptom; Menstrual Pain Relief Maximum Strength, Multi-Symptom; Menstrual Relief; Menstrual Relief Maximum Strength; Menstrual Relief Maximum Strength Multi Symptom; Menstrual Relief Multi-Symptom; Menstrual relief maximum strength; Midol Bloat Relief; Midol Extra Strength Pms; Midol Pms; Midol Pms Extra Strength Tab; Midol Teen; Multi-Symptom Menstrual Pain Relief; Multi-Symptom PMS Formula; Multi-symptom Pms Relief; Multi-symptom Pms Relief Caplets; Otis Clapp Femcaps; PANADOL Womens Extra Strength; PMS FORMULA Maximum Strength; PMS Relief Extra Strength; PMS Relief Maximum Strength; Pain Aid PMF; Painaid Pmf Premenstrual Formula; Pamabrom; Pamprin Cramp Menstrual Pain Relief; Pamprin Extra Strength Caplets; Pamprin Multi-Symptom Maximum Strength; Pamprin Multisymptom Menstrual Pain Relief; Pamprin Pms Caplets; Pamprin Tab; Pre Menstrual relief maximum strength; Premsyn pms Premenstrual Pain Relief; Premsyn pms Premenstrual Syndrome Relief; Relievol Pms Extra Strength Caplets; Relievol Pms Regular Strength Tablets; Syncol; Thompson Cramp Relief; Trendar Pms Caplet; Trendar Pms Tablets; Unishield Cramp; Unishield PMS Relief; menstrual pain relief Maximum strength

> <SALTS>
Pamabrom

$$$$