185915
  -OEChem-10051719413D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.1829   -1.5660   -1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -1.7016    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    0.9969   -0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    0.9205    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    0.8627    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.4845   -0.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5278   -0.3763    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.3062    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.7550   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    1.9752   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.9232   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -1.5445    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.6848   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -1.0274   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -1.5966    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -0.4841   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    0.3111    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    1.9511    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.8684   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.1712    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    2.8906   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    2.8046   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.4264    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    1.5423   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    2.0160   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    0.7075    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -2.5063    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -0.5253   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -2.5407   -1.2894 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  6  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  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  8  2  0  0  0  0
  5 10  1  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  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  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>
DB01766

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$