162920
  -OEChem-10271711063D

 28 29  0     1  0  0  0  0  0999 V2000
    4.7696    0.5887    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    0.1397    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.1454    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.4871   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2975   -0.5945   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    0.4385   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.7963    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    0.5226   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.8088    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.9105    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.0939   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.5528   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.8803    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    0.4955    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.2371    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    1.4513   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.4624   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.4713   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -2.6888    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -2.8697    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.7464   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.9406   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -0.1822   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.5120   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.8260    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    2.3247   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    1.2254    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.7714    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00159

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC2=CC=C(O)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)

> <INCHI_KEY>
XWJUDDGELKXYNO-UHFFFAOYSA-N

> <FORMULA>
C13H12O3

> <MOLECULAR_WEIGHT>
216.2326

> <EXACT_MASS>
216.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.677185098815887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-hydroxynaphthalen-2-yl)propanoic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.8398918186666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.782805110708352

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.339719503612902

> <JCHEM_PKA_STRONGEST_BASIC>
-5.496894643896106

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.371200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-hydroxynaphthalen-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$