Mrv1909 12051923522D          

 12 11  0  0  0  0            999 V2000
   -0.7144   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.9760    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13817

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)

> <INCHI_KEY>
OPNPQXLQERQBBV-UHFFFAOYSA-N

> <FORMULA>
C7H13BrN2O2

> <MOLECULAR_WEIGHT>
237.097

> <EXACT_MASS>
236.016041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.678563315638797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-bromo-2-ethylbutanoyl)urea

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.3941884349999998

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.914732677857014

> <JCHEM_PKA_STRONGEST_BASIC>
-7.482204797031208

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
48.7004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbromal

> <SYNONYMS>
Carbromal; Carbromalum

> <INTERNATIONAL_BRANDS>
Adalin

$$$$