Mrv2104 03172208292D          

 28 28  0  0  0  0            999 V2000
    5.7157    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 23  5  1  0  0  0  0
 23 13  1  0  0  0  0
 24  6  1  0  0  0  0
 25 10  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 21  2  0  0  0  0
 28 22  2  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002386

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=O)OOS(=O)(=O)OOC(=O)COC(=O)C(N)CC1=C(O)C(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H15NO13S/c1-6(15)24-26-28(21,22)27-25-10(17)5-23-13(20)8(14)4-7-2-3-9(16)12(19)11(7)18/h2-3,8,16,18-19H,4-5,14H2,1H3

> <INCHI_KEY>
JLMHVOFXVNOVCX-UHFFFAOYNA-N

> <FORMULA>
C13H15NO13S

> <MOLECULAR_WEIGHT>
425.32

> <EXACT_MASS>
425.026410721

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999997536939804

> <JCHEM_AVERAGE_POLARIZABILITY>
35.63629665440348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(acetylperoxy)sulfonyl]peroxy}-2-oxoethyl 2-amino-3-(2,3,4-trihydroxyphenyl)propanoate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-0.23941807199999995

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.177741984507636

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.85658956370022

> <JCHEM_PKA_STRONGEST_BASIC>
6.611001198601312

> <JCHEM_POLAR_SURFACE_AREA>
218.20999999999995

> <JCHEM_REFRACTIVITY>
84.0432

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(acetylperoxysulfonyl)peroxy]-2-oxoethyl 2-amino-3-(2,3,4-trihydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$