BPR
  Mrv0541 02241213272D          

 17 18  0  0  0  0            999 V2000
   -0.7311    0.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5011   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -1.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -1.0554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6250   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.8624    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    0.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  6  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 17  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07482

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1

> <INCHI_KEY>
XSBZZZGVAIXJLD-YUMQZZPRSA-N

> <FORMULA>
C9H17BN2O3

> <MOLECULAR_WEIGHT>
212.054

> <EXACT_MASS>
212.133222886

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9746848584961344

> <JCHEM_AVERAGE_POLARIZABILITY>
22.516438920759658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.2760133027468525

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.052574715051652

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.612153974797101

> <JCHEM_PKA_STRONGEST_BASIC>
9.845528637023572

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
50.9088

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE

$$$$