Mrv2104 03152310162D          

 19 19  0  0  0  0            999 V2000
    0.7030    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    0.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    0.4262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -0.2882    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  8 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002768

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CC(O)C(O)=O)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)

> <INCHI_KEY>
YASQBPMWYKAZSI-UHFFFAOYNA-N

> <FORMULA>
C10H12O8S

> <MOLECULAR_WEIGHT>
292.26

> <EXACT_MASS>
292.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999256405839563

> <JCHEM_AVERAGE_POLARIZABILITY>
25.882095594106108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.7466801082978574

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.871753575579537

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2207051722667077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.848265739812104

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
61.89470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$