Mrv2104 12212309472D          

 18 18  0  0  0  0            999 V2000
   15.6742  -12.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3412  -12.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260  -12.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -12.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -12.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -13.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -12.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -14.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -13.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8821  -12.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202  -12.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532  -11.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992  -12.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402  -11.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5966  -12.8206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0091  -12.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1841  -13.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3111  -13.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  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
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002264

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCCCC1=CC=CC(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O6S/c12-11(13)7-2-1-4-9-5-3-6-10(8-9)17-18(14,15)16/h3,5-6,8H,1-2,4,7H2,(H,12,13)(H,14,15,16)

> <INCHI_KEY>
WZBQIUSHSKDLFF-UHFFFAOYSA-N

> <FORMULA>
C11H14O6S

> <MOLECULAR_WEIGHT>
274.29

> <EXACT_MASS>
274.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9991577066632622

> <JCHEM_AVERAGE_POLARIZABILITY>
26.168400999305607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(sulfooxy)phenyl]pentanoic acid

> <JCHEM_LOGP>
2.1658214323333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9258295127866543

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7399968791838336

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
63.14130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(sulfooxy)phenyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$