Mrv2104 02162409492D          

 17 17  0  0  0  0            999 V2000
    1.1933    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    2.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -1.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001753

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCC1=CC=C(O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

> <INCHI_KEY>
MIMULQQHBAZGER-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.23

> <EXACT_MASS>
262.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0004985338328702

> <JCHEM_AVERAGE_POLARIZABILITY>
23.030189235423126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

> <JCHEM_LOGP>
1.6231187806666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2720461590803804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.231573080921956

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413439904857457

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
55.9202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$