25113101
  -OEChem-10051721033D

 32 32  0     1  0  0  0  0  0999 V2000
   -5.6709    2.0184    0.5423 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -0.9002   -0.7667 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    1.0627    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -2.7125   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    0.7729   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.5382   -0.0018 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5125    1.1858   -1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -0.2353    0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    0.2812   -0.4739 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3005   -0.2685   -0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3291   -0.1238    1.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240   -0.0157    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -1.5364   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589   -0.9149    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.9819   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    0.2904   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.8163    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.0807   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.1815   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    0.2063    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.5951   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -0.9625    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -1.5498   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.5821   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -0.6825    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -1.6979    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6996   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    1.0025    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.5343    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    1.8719   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -3.4709   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.2493    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <DATABASE_ID>
DB07492

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWOHGNMWBGIRAQ-RKDXNWHRSA-N/SDF?record_type=3d

> <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

$$$$