120
  Mrv0541 02231214272D          

 12 12  0  0  1  0            999 V2000
    3.7934    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  5  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00120

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.031976384631157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.469229772182635

> <JCHEM_PKA_STRONGEST_BASIC>
9.446936344396194

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
45.11630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-phenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00120

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Phenylalanine

> <SYNONYMS>
(S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-beta-phenylpropionic acid; 3-phenyl-L-alanine; Phe; β-phenyl-L-alanine

$$$$