115274
  -OEChem-06271918253D

 29 30  0     1  0  0  0  0  0999 V2000
   -0.9673   -0.9226   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -0.8175   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    1.1490    1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.7490   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.0818   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.0930    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.0423   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.3814    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.6045    0.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7088    1.3755   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -2.3204   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.3869    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.0313    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -2.4924    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.4811   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    2.3094   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.8838    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -1.2679    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -2.4442    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -0.9701    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.5457   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -3.1944   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -1.5451    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    0.9206    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -3.4880    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    3.4763   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    3.1705   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -0.4172   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    2.1114    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  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 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  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
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02587

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(COC1=CC=CC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c14-11(13(15)16)8-17-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,14H,8H2,(H,15,16)

> <INCHI_KEY>
CFQFHRDQYGTGFA-UHFFFAOYSA-N

> <FORMULA>
C13H12O4

> <MOLECULAR_WEIGHT>
232.235

> <EXACT_MASS>
232.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.432159515592907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(naphthalen-1-yloxy)propanoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8048888909999996

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492715188379393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.894520890237813

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142999297012002

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
61.09360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$