Mrv1652301121721402D          

 20 19  0  0  1  0            999 V2000
    1.0912    1.0623    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    0.2373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7587   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -0.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7586   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -1.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    1.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
  9 13  1  1  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001996

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19BN2O3.CH4O3S/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;1-5(2,3)4/h6-8,14-15H,3-5,11H2,1-2H3;1H3,(H,2,3,4)/t7-,8-;/m0./s1

> <INCHI_KEY>
OXYYOEIGQRXGPI-WSZWBAFRSA-N

> <FORMULA>
C10H23BN2O6S

> <MOLECULAR_WEIGHT>
310.17

> <EXACT_MASS>
310.136988

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
23.35077582417989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid; methanesulfonic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.19994034745526207

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.05233403962379

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.879914100977809

> <JCHEM_PKA_STRONGEST_BASIC>
8.267754941922735

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
52.337399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid; talabostat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001996

> <NAME>
Talabostat mesylate

> <DRUG_DRUGBANK_ID>
DB06182

> <DRUG_NAME>
Talabostat

> <CAS_NUMBER>
150080-09-4

> <UNII>
V8ZG4Y1B51

$$$$