Mrv2104 03132316012D          

 18 18  0  0  0  0            999 V2000
   -0.4107   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    2.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    1.4238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  7  6  2  0  0  0  0
  7  5  2  0  0  0  0
  7  4  1  0  0  0  0
 18  7  1  0  0  0  0
 15  8  1  0  0  0  0
 17  9  1  0  0  0  0
 12  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 10  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001212

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+

> <INCHI_KEY>
DCMKMHVTKFJMAU-HWKANZROSA-N

> <FORMULA>
C10H10O7S

> <MOLECULAR_WEIGHT>
274.24

> <EXACT_MASS>
274.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998914941855157

> <JCHEM_AVERAGE_POLARIZABILITY>
24.608835975498188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
1.1995363263333336

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.035501065232624

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.199789619611262

> <JCHEM_PKA_STRONGEST_BASIC>
-4.91614539135131

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
61.49580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoferulic acid 3-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$