Mrv2104 06072104302D          

 25 26  0  0  0  0            999 V2000
   19.5531   -8.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8435   -8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1308   -8.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8435   -7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4139   -8.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1343   -7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4175   -7.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7012   -8.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1239   -6.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2679   -8.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4120   -8.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4052   -9.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6952   -8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6849  -10.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1144  -10.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9792   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9756   -9.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8332   -5.9029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3501   -5.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049   -6.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4973   -5.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9607   -8.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455   -9.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514   -8.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9678   -8.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0  0  0  0
  6  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001495

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(CCC2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h3-9,15H,1-2H2,(H,16,17,18)(H,19,20,21)

> <INCHI_KEY>
KSFBJARIUJOGSM-UHFFFAOYSA-N

> <FORMULA>
C14H14O9S2

> <MOLECULAR_WEIGHT>
390.38

> <EXACT_MASS>
390.007924379

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000514591148999

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01057462894951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[2-(4-hydroxyphenyl)ethyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
2.6482858503333335

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.955274657062517

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6420274260154226

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4426136042234035

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
86.32249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[2-(4-hydroxyphenyl)ethyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$