Mrv1533004231513282D          

 11 12  0  0  0  0            999 V2000
   15.6014  -18.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6014  -18.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158  -19.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0303  -18.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0303  -18.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158  -17.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8869  -19.3674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8150  -19.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2999  -18.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8150  -17.8750    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   18.0690  -17.0931    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09041

> <DATABASE_NAME>
drugbank

> <SMILES>
OB1OCC2=CC(F)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2

> <INCHI_KEY>
LFQDNHWZDQTITF-UHFFFAOYSA-N

> <FORMULA>
C7H6BFO2

> <MOLECULAR_WEIGHT>
151.93

> <EXACT_MASS>
152.044488

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.207719106662456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.2371999999999996

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.538352513154432

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.914382285310808

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835490669256251

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
33.8568

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-3H-2,1-benzoxaborol-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09041

> <SECONDARY_ACCESSION_NUMBERS>
DB05058

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tavaborole

> <SYNONYMS>
5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole; 5-Fluoro-2,1-benzoxaborol-1(3H)-ol; Tavaborole

> <PRODUCTS>
Kerydin; Tavaborole

$$$$