Mrv2104 06072104302D          

 22 23  0  0  0  0            999 V2000
    4.5734   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -4.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -4.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    1.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    2.5659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    2.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    3.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.5683    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001518

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6S/c1-20-15-9-12(8-13(16)10-15)3-2-11-4-6-14(7-5-11)21-22(17,18)19/h2-10,16H,1H3,(H,17,18,19)/b3-2+

> <INCHI_KEY>
QNPCDOZHPUBGPT-NSCUHMNNSA-N

> <FORMULA>
C15H14O6S

> <MOLECULAR_WEIGHT>
322.33

> <EXACT_MASS>
322.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.012878620652699

> <JCHEM_AVERAGE_POLARIZABILITY>
32.095065762539534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
3.0729715959999995

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.884501180664289

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.111199454674298

> <JCHEM_PKA_STRONGEST_BASIC>
-4.839721704796165

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
81.9296

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$