Mrv1718010311713082D          

 22 23  0  0  0  0            999 V2000
    0.3586    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.6529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5016   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -1.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -2.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -1.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -1.4798    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
 10  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 20 12  1  0  0  0  0
 12 21  1  1  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 22 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
DB08566

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(C)=O)[C@]([H])(CC1=C2C=CC=CC2=CC=C1)[B-](O)(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m1/s1

> <INCHI_KEY>
XDFLCBUAVBYWFW-CQSZACIVSA-N

> <FORMULA>
C14H17BNO4

> <MOLECULAR_WEIGHT>
274.1

> <EXACT_MASS>
274.125063503

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67828687598105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trihydroxy[(1S)-1-[(1-hydroxyethylidene)amino]-2-(naphthalen-1-yl)ethyl]boranuide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2705000000000002

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.19094773020239

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.153416112759214

> <JCHEM_PKA_STRONGEST_BASIC>
2.035540913183903

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
71.95460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihydroxy[(1S)-1-[(1-hydroxyethylidene)amino]-2-(naphthalen-1-yl)ethyl]boranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08566

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-1-naphthyl-2-acetamido-ethane boronic acid

$$$$