71316225
  Mrv2104 05022310422D          

 21 21  0  0  0  0            999 V2000
    4.5079    1.5221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002902

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)C1=C([H])C(O[H])=C([H])C(OS(=O)(=O)O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
NDZHPENMJGDGPX-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.008969226093928

> <JCHEM_AVERAGE_POLARIZABILITY>
19.07536983373606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-(sulfooxy)benzoic acid

> <JCHEM_LOGP>
0.5483847343333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5759239893352937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7037076487045684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.078995835031897

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
47.26780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$