Mrv0541 09071314362D          

 20 21  0  0  0  0            999 V2000
   13.5998   -7.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3156   -6.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011   -7.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1722   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577   -6.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1722   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577   -7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -5.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0288   -6.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0288   -7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143   -6.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854   -7.3324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -6.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728   -8.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2979   -6.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  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
  9 10  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01259

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC2=C(C=C1)C=C(OS(O)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)

> <INCHI_KEY>
BNKMSCMOWGCUOF-UHFFFAOYSA-N

> <FORMULA>
C13H12O6S

> <MOLECULAR_WEIGHT>
296.296

> <EXACT_MASS>
296.035458806

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992869861888534

> <JCHEM_AVERAGE_POLARIZABILITY>
28.218682549909577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
2.364578472333333

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8534078302200916

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8356536436883193

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
70.363

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01259

> <NAME>
O-Desmethylnaproxen sulfate

$$$$