Mrv2104 06072104302D          

 24 25  0  0  0  0            999 V2000
   22.5640  -13.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5640  -14.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8496  -14.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1351  -14.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1351  -13.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8496  -12.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8496  -12.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1351  -11.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1351  -10.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4206   -9.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4206  -10.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8496  -10.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8496   -9.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1351   -9.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7062   -9.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2785  -14.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4206  -14.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4206  -15.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2785  -15.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1351   -8.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1260   -7.6069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0548   -7.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1244   -6.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2871   -7.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  2  0  0  0  0
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 10 14  2  0  0  0  0
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  9 12  1  0  0  0  0
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  2 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001521

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O7S/c1-21-13-7-12(8-14(10-13)22-2)4-3-11-5-6-16(15(17)9-11)23-24(18,19)20/h3-10,17H,1-2H3,(H,18,19,20)/b4-3+

> <INCHI_KEY>
ZFNUYNYEAPCTLK-ONEGZZNKSA-N

> <FORMULA>
C16H16O7S

> <MOLECULAR_WEIGHT>
352.36

> <EXACT_MASS>
352.061674029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0027066896832495

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11659031398855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
3.565300330333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566384351100181

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2678465680497806

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539950161987815

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
88.39279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$