IBR
  Mrv0541 02241213452D          

 16 16  0  0  0  0            999 V2000
   -1.2722   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    1.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.1276    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07955

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC(C=O)=C(CC(=O)OCCBr)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2

> <INCHI_KEY>
SMKXVWWBCFWRMP-UHFFFAOYSA-N

> <FORMULA>
C11H12BrNO3

> <MOLECULAR_WEIGHT>
286.122

> <EXACT_MASS>
285.000055902

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00013659742400178889

> <JCHEM_AVERAGE_POLARIZABILITY>
24.8205086603936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromoethyl 2-(4-amino-2-formylphenyl)acetate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.4904496586666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.13550183696578

> <JCHEM_POLAR_SURFACE_AREA>
69.39000000000001

> <JCHEM_REFRACTIVITY>
65.7459

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE

$$$$