NAL
  Mrv0541 02231215422D          

 17 18  0  0  0  0            999 V2000
    0.3091    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5488    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    1.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5 10  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01766

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CC=C2C=CC=CC2=C1)C(O)=O

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

> <INCHI_KEY>
JPZXHKDZASGCLU-LBPRGKRZSA-N

> <FORMULA>
C13H13NO2

> <MOLECULAR_WEIGHT>
215.2478

> <EXACT_MASS>
215.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036141732466515863

> <JCHEM_AVERAGE_POLARIZABILITY>
23.166558126956534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.19468407099188295

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.607654210149835

> <JCHEM_PKA_STRONGEST_BASIC>
9.435565395009125

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
61.566500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01766

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02291

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-(2-Naphthyl)-Alanine

$$$$