Mrv2104 02212310082D          

 16 16  0  0  0  0            999 V2000
    0.0000    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.7949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.7949    0.0000 O   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002618

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(=CC1)C(=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O5S/c1-7(2)8-3-5-9(6-4-8)10(11)15-16(12,13)14/h5,8H,1,3-4,6H2,2H3,(H,12,13,14)

> <INCHI_KEY>
VTTPXJFBCYGPCC-UHFFFAOYNA-N

> <FORMULA>
C10H14O5S

> <MOLECULAR_WEIGHT>
246.28

> <EXACT_MASS>
246.056194725

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999975753472

> <JCHEM_AVERAGE_POLARIZABILITY>
24.282565673413405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]sulfonic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
2.169525237666667

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6153479664387163

> <JCHEM_PKA_STRONGEST_BASIC>
-7.382081754501596

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
58.476099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$