Mrv2104 06072104302D          

 29 30  0  0  0  0            999 V2000
   -2.6010   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -2.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -3.1179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -3.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -3.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.8624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 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
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001488

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O12S3/c15-27(16,17)24-12-5-3-10(4-6-12)1-2-11-7-13(25-28(18,19)20)9-14(8-11)26-29(21,22)23/h1-9H,(H,15,16,17)(H,18,19,20)(H,21,22,23)/b2-1+

> <INCHI_KEY>
PTXZZWAYVALFLP-OWOJBTEDSA-N

> <FORMULA>
C14H12O12S3

> <MOLECULAR_WEIGHT>
468.42

> <EXACT_MASS>
467.949089348

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9999999989701376

> <JCHEM_AVERAGE_POLARIZABILITY>
41.03555331456717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(sulfooxy)-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
1.976450847333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.3623141987781753

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9083648677775504

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999995

> <JCHEM_REFRACTIVITY>
97.43089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(sulfooxy)-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$