Mrv2104 09172314392D          

 18 18  0  0  0  0            999 V2000
    3.0580    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    0.2464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.4839    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 10 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002779

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCC(CC1=CC=CC=C1)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H14O6S/c12-11(13)7-6-10(17-18(14,15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)(H,14,15,16)

> <INCHI_KEY>
GAQUQQROGBFRNX-UHFFFAOYNA-N

> <FORMULA>
C11H14O6S

> <MOLECULAR_WEIGHT>
274.29

> <EXACT_MASS>
274.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999162897921773

> <JCHEM_AVERAGE_POLARIZABILITY>
25.678855589418248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-4-(sulfooxy)pentanoic acid

> <JCHEM_LOGP>
1.612967341333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.92314241017171

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.592686951335105

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
62.82990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-phenyl-4-(sulfooxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$