BJH
  Mrv0541 02241213272D          

 20 20  0  0  0  0            999 V2000
   -0.3569    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0714   -1.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.1903    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -0.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  6  0  0  0
  2 20  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07464

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC(C(O)=O)=C1O)(NC(C)=O)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
MSRKDROGGGBNIX-VIFPVBQESA-N

> <FORMULA>
C11H14BNO6

> <MOLECULAR_WEIGHT>
267.043

> <EXACT_MASS>
267.091417651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.022373469244186

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9561224756212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
1.2497000000000003

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.639391424557498

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7586385370060316

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5936198955247642

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
61.6552

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID

$$$$