NAM
  Mrv0541 02241213582D          

 17 18  0  0  0  0            999 V2000
   -1.6484   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2194   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.5257    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  4  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08253

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1

> <INCHI_KEY>
DGFMSNJYBBNHCX-LBPRGKRZSA-N

> <FORMULA>
C13H14N2O

> <MOLECULAR_WEIGHT>
214.2631

> <EXACT_MASS>
214.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9062504561423183

> <JCHEM_AVERAGE_POLARIZABILITY>
23.02260472742204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.260149196

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.454797996416257

> <JCHEM_PKA_STRONGEST_BASIC>
7.985279053702824

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
63.38870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAM NAPTHYLAMINOALANINE

$$$$