BO2
  Mrv0541 02241213272D          

 30 31  0  0  0  0            999 V2000
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   -2.7777   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -1.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6342   -0.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07475

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1

> <INCHI_KEY>
InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59691218439804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
384.196885774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25BN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butyl]boronic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5303000000000004

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
384.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82409734011327

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.037310355452274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6960069020998824

> <JCHEM_POLAR_SURFACE_AREA>
124.44000000000001

> <JCHEM_REFRACTIVITY>
99.37379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE

$$$$