ALN
  Mrv0541 02241213232D          

 17 18  0  0  0  0            999 V2000
   -1.5748   -0.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8604   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -2.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07365

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CC=CC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=OFYAYGJCPXRNBL-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.60052619639767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
215.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.19462583498014405

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
215.2478

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.614014593089248

> <JCHEM_PKA_STRONGEST_BASIC>
9.415307065976217

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
61.56650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-naphthylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07365

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAPHTHALEN-2-YL-3-ALANINE

$$$$