Mrv0541 02231216222D          

 26 27  0  0  1  0            999 V2000
    0.6358    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    2.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9845    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    2.1730    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    0.5216    1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    2.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7961    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    0.4579    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
DB02677

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H](CC1=CC=CC2=C1C=CC=C2)[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-JKSUJKDBSA-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>
36.98628252500006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.909175248715813

> <ALOGPS_LOGS>
-4.01

> <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>
89.6949

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02677

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02852

> <DRUG_GROUPS>
experimental

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

$$$$