DI2
  Mrv0541 02241213342D          

 34 35  0  0  0  0            999 V2000
   -0.9132   -2.2534    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.4284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6277   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -1.0159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5157   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5229    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -2.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    1.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 33  1  6  0  0  0
  8 23  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  1  0  0  0
 14 34  1  1  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 31  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07658

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCCN)(NC(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)NC(C)=O)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=UCQIHCRMWNRFNP-QYZOEREBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.69372839951021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
432.254400652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H33BN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-5-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentyl]boronic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.2863999999999993

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
432.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.663467177258863

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.506765193469985

> <JCHEM_PKA_STRONGEST_BASIC>
10.20323426520916

> <JCHEM_POLAR_SURFACE_AREA>
144.98999999999998

> <JCHEM_REFRACTIVITY>
112.01419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-5-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AC-(D)PHE-PRO-BOROLYS-OH

$$$$