NBF
  Mrv0541 02231216302D          

 20 21  0  0  0  0            999 V2000
   -3.0410   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -1.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.2791    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02841

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(C(=O)NCB(O)O)C2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)

> <INCHI_KEY>
VGXJNGVFESCMME-UHFFFAOYSA-N

> <FORMULA>
C14H16BNO4

> <MOLECULAR_WEIGHT>
273.092

> <EXACT_MASS>
273.117238471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020495753018721405

> <JCHEM_AVERAGE_POLARIZABILITY>
28.923499517530036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.2104000000000004

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.068469509196156

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.679379154678351

> <JCHEM_PKA_STRONGEST_BASIC>
-1.400467147793544

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
71.54830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02841

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid

$$$$