NDF
  Mrv0541 02241213582D          

 18 18  0  0  0  0            999 V2000
   -1.1808   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0567    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    0.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    0.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.0986    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 18  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08263

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1

> <INCHI_KEY>
ULQWGBCNOHBNDB-MRVPVSSYSA-N

> <FORMULA>
C11H11NO5

> <MOLECULAR_WEIGHT>
237.2087

> <EXACT_MASS>
237.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994287392948507

> <JCHEM_AVERAGE_POLARIZABILITY>
22.281338108641755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(carboxyformamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.8560558009999999

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7797388828596015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.788226895215152

> <JCHEM_PKA_STRONGEST_BASIC>
-6.313993349777395

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
56.35500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(carboxycarbonyl)-D-phenylalanine

$$$$