Mrv2104 02162409592D          

 13 13  0  0  0  0            999 V2000
    1.0164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002488

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
AQTYXAPIHMXAAV-UHFFFAOYSA-N

> <FORMULA>
C7H8O5S

> <MOLECULAR_WEIGHT>
204.2

> <EXACT_MASS>
204.009244532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999994758044

> <JCHEM_AVERAGE_POLARIZABILITY>
17.912138338083178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
1.0366958823333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2794163475347817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9176657354695115

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
44.493900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
O-methoxyphenyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$