BRX
  Mrv0541 02241213282D          

 22 22  0  0  0  0            999 V2000
   23.5599   20.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5599   20.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8455   19.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1310   20.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1310   20.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4165   21.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4165   19.7252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4165   18.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020   20.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9876   19.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2731   20.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2731   20.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5586   21.3752    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.5586   22.2002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8442   20.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9876   21.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020   20.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2744   19.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9889   20.1377    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.2744   18.9002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   22.6367   20.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9222   19.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
DB07492

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(NC(=O)C(Br)Br)[C@]([H])(O)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Br2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

> <INCHI_KEY>
UWOHGNMWBGIRAQ-RKDXNWHRSA-N

> <FORMULA>
C11H12Br2N2O5

> <MOLECULAR_WEIGHT>
412.031

> <EXACT_MASS>
409.911296798

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013777759794343952

> <JCHEM_AVERAGE_POLARIZABILITY>
30.25664000086472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dibromo-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.5598627120000004

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.549483443731914

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.85480515265592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794833977580626

> <JCHEM_POLAR_SURFACE_AREA>
112.70000000000002

> <JCHEM_REFRACTIVITY>
77.8297

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromamphenicol

$$$$