Mrv2104 10032321052D          

 17 17  0  0  0  0            999 V2000
   12.0301   -7.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4433   -7.9638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8565   -8.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1579   -7.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7286   -8.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140   -7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -7.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043   -6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5924   -7.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3069   -8.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3047   -9.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0194   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950   -9.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901  -10.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3044   -5.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -5.4917    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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003086

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H20O6S/c1-7(5-11)9-3-2-8(6-12)4-10(9)16-17(13,14)15/h7-12H,2-6H2,1H3,(H,13,14,15)

> <INCHI_KEY>
YSDJGIHVUMVMEU-UHFFFAOYNA-N

> <FORMULA>
C10H20O6S

> <MOLECULAR_WEIGHT>
268.32

> <EXACT_MASS>
268.098059538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000042376127

> <JCHEM_AVERAGE_POLARIZABILITY>
26.845514821850742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.3982800432185503

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.166042878367309

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4309210717979013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.594523163371943

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
61.140499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$