5288981
  -OEChem-10051721173D

 30 31  0     1  0  0  0  0  0999 V2000
    3.9695   -0.5501   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    2.1806   -0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.5346    1.7637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    0.5438   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.3351   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.9850    0.1134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1346    0.1897   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.6947    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -1.7118   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.5724   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -2.0776    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -2.5815   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -0.1702    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.0983    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    2.0761    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    1.2064    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    1.4080   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    0.0090   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    1.2280    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -2.1243   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    2.3025   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -2.7759    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -3.6532   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -0.8314    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    2.5040    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    2.9362   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    3.1479    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.5992    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.1606    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.2593    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DGFMSNJYBBNHCX-LBPRGKRZSA-N/SDF?record_type=3d

> <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

$$$$