Mrv1909 11271903342D          

 23 23  0  0  0  0            999 V2000
   -0.9360   -4.0466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    3.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    2.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9360   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    2.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2214   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.4908    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
 10  8  1  1  0  0  0
  8 17  1  0  0  0  0
 14  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
DB03607

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12-/m0/s1

> <INCHI_KEY>
RJXOEUFRQATKAB-RYUDHWBXSA-N

> <FORMULA>
C13H19BClN2O6

> <MOLECULAR_WEIGHT>
345.564

> <EXACT_MASS>
345.102469523

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.735163673066054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1R)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.3967017552924768

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.165765234279107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6830423388812505

> <JCHEM_PKA_STRONGEST_BASIC>
8.337503224143235

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
78.04950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03607

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00936

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron

$$$$