KEL
  Mrv0541 02241213492D          

 23 23  0  0  0  0            999 V2000
    0.8979    1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    1.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5479   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  2  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  1  0  0  0
  7  9  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  2  0  0  0  0
 10 11  1  6  0  0  0
 10  9  1  0  0  0  0
 10 23  1  1  0  0  0
 12 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08040

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)[C@@]([H])(CC(=O)NO)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1

> <INCHI_KEY>
InChIKey=OJCFZTVYDSKXNM-GXSJLCMTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.003417846801643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
294.121571696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.3762326103333328

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
294.3031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.89931430294451

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.800943381823733

> <JCHEM_PKA_STRONGEST_BASIC>
-1.600778208952641

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
73.69170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine

$$$$