2724883
  -OEChem-02102015593D

 29 30  0     1  0  0  0  0  0999 V2000
    2.7048   -0.9628    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.2317   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    2.1547   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.5587   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -0.3201   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.2064   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    0.9636    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1715   -0.6780    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.6988   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    1.5911   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -2.0628    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -2.5685   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.1518    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -0.1233    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    2.0965    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    1.2267    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    0.0307   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    1.4361   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.1979    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -2.1128   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    2.3203   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.7613    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -3.6416   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -0.8130    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    3.1697    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.4630    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    2.9204   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    1.6209    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -1.6539    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  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 25  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07365

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](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>
OFYAYGJCPXRNBL-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>
-0.00378742791512765

> <JCHEM_AVERAGE_POLARIZABILITY>
22.600526196397645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6140145930892476

> <JCHEM_PKA_STRONGEST_BASIC>
9.415307065976215

> <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>
nadph

> <JCHEM_VEBER_RULE>
0

$$$$