Mrv2104 10032321042D          

 16 16  0  0  0  0            999 V2000
   10.3759   -9.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888   -9.9096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016  -10.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5035   -9.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741  -10.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3647   -9.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3649   -9.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -8.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -7.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -9.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   -9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528  -10.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553  -11.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3648  -11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404  -12.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003085

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(CO)C1CCC(C)CC1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H20O5S/c1-7-3-4-9(8(2)6-11)10(5-7)15-16(12,13)14/h7-11H,3-6H2,1-2H3,(H,12,13,14)

> <INCHI_KEY>
IHINHLOCZFEHHR-UHFFFAOYNA-N

> <FORMULA>
C10H20O5S

> <MOLECULAR_WEIGHT>
252.33

> <EXACT_MASS>
252.103144918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99999999854406

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87358138386039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1-hydroxypropan-2-yl)-5-methylcyclohexyl]oxidanesulfonic acid

> <JCHEM_LOGP>
0.04396830612217578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.46707197580564

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3346827934972516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.59452404528722

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
59.288799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[2-(1-hydroxypropan-2-yl)-5-methylcyclohexyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$