SRB
  Mrv0541 02241214102D          

 21 22  0  0  0  0            999 V2000
    0.3057   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.7448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8377    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    1.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    2.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.1573    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.4528    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
  3 10  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
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  1  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
DB08565

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=C2C=CC=CC2=CC=C1)(NC(C)=O)[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-/m0/s1

> <INCHI_KEY>
InChIKey=XDFLCBUAVBYWFW-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.23633526274414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
274.125063503

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C14H17BNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.2342000000000004

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
274.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178174640098774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.737057154708218

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46272684458124436

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
71.4329

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID

$$$$