Mrv1909 01272021162D          

 11 10  0  0  0  0            999 V2000
    0.7145   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13370

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(Br)C(=O)NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)

> <INCHI_KEY>
CMCCHHWTTBEZNM-UHFFFAOYSA-N

> <FORMULA>
C6H11BrN2O2

> <MOLECULAR_WEIGHT>
223.07

> <EXACT_MASS>
222.000391

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011339836331391254

> <JCHEM_AVERAGE_POLARIZABILITY>
17.904026362867068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-bromo-3-methylbutanoyl)urea

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.8038729803333335

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.94534396270792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.745057909329354

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
43.9347

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromisoval

> <SYNONYMS>
Bromisoval; Bromisovalum

> <INTERNATIONAL_BRANDS>
Bromovalerylurea; Bromural; Brovarin

$$$$