Mrv1909 12271913422D          

 26 27  0  0  0  0            999 V2000
   -0.3847   -1.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -0.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -3.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -2.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    0.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.4766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3296    0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.4109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7817    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.3484    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  9  7  1  1  0  0  0
  7 19  1  0  0  0  0
 20  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  1  26  -1
M  END
> <DATABASE_ID>
DB03290

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC=CC2=CC=CC=C12)[B-](O)(O)OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16-/m0/s1

> <INCHI_KEY>
KJSNEFAXFLDDDR-HOTGVXAUSA-N

> <FORMULA>
C17H22BN2O6

> <MOLECULAR_WEIGHT>
361.177

> <EXACT_MASS>
361.157091912

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04393984897572867

> <JCHEM_AVERAGE_POLARIZABILITY>
36.868080549522226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide

> <JCHEM_LOGP>
-2.909175248715813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.67827544196987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8858119716944113

> <JCHEM_PKA_STRONGEST_BASIC>
8.337582788310083

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
89.69490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03290

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-naphthyl-1-acetamido boronic acid alanine

$$$$