Mrv1652310211602252D          

 11 12  0  0  0  0            999 V2000
    1.1387   -0.0305    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12810

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6BClO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2

> <INCHI_KEY>
HMAFTPZYFJFEHK-UHFFFAOYSA-N

> <FORMULA>
C7H6BClO2

> <MOLECULAR_WEIGHT>
168.38

> <EXACT_MASS>
168.014937

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.27724907381512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.6157000000000004

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.658944545945374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.856843193565924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835891876360361

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
38.4452

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12810

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AN-2718

$$$$