DPH
  Mrv0541 02241213342D          

 13 13  0  0  0  0            999 V2000
    0.0156    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    0.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7301    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07673

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=MCIIDRLDHRQKPH-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.78134064583229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.5985490486666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
164.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.758396487484836

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.5411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DEAMINO-METHYL-PHENYLALANINE

$$$$