Mrv1718004261822012D          

 20 20  0  0  0  0            999 V2000
    0.3146    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    0.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    1.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    2.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    1.1780    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -2.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -2.0135    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
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
  6  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002688

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3,(H,9,10);6H,3,5H2,1-2H3

> <INCHI_KEY>
ATOTUUBRFJHZQG-UHFFFAOYSA-N

> <FORMULA>
C11H18BrN5O3

> <MOLECULAR_WEIGHT>
348.201

> <EXACT_MASS>
347.059302

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67324502437181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-methylpropan-1-ol; 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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pamabrom

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002688

> <SECONDARY_ACCESSION_NUMBERS>
DB11106

> <NAME>
Pamabrom

> <DRUG_DRUGBANK_ID>
DB14018

> <DRUG_NAME>
Bromotheophylline

> <CAS_NUMBER>
606-04-2

> <UNII>
UA8U0KJM72

$$$$