Mrv1652304062013162D          

 20 21  0  0  0  0            999 V2000
   -4.1545   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -0.3241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096215

> <DATABASE_NAME>
bmdb

> <SMILES>
COS(=O)(=O)OC1=CC(O)=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3

> <INCHI_KEY>
FXGBBWWEXQWRKV-UHFFFAOYSA-N

> <FORMULA>
C12H14O7S

> <MOLECULAR_WEIGHT>
302.3

> <EXACT_MASS>
302.046023492

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.417155738957963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.517969431

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74870917988407

> <JCHEM_PKA_STRONGEST_BASIC>
-6.035853574688095

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
67.7818

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096215

> <GENERIC_NAME>
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl

$$$$