Mrv0541 02241207582D          

 28 29  0  0  0  0            999 V2000
    0.7157    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4293    0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7157    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1443   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030762

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(S\C(CC(O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+

> <INCHI_KEY>
GAPDDBFHNYHZIS-LFIBNONCSA-N

> <FORMULA>
C15H21NO10S2

> <MOLECULAR_WEIGHT>
439.458

> <EXACT_MASS>
439.060687277

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.45450691033296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(3-hydroxy-3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.8211276410616044

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.441692046624098

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5428886822638574

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38130288531285295

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
96.10950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(3-hydroxy-3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2R)-2-Hydroxy-2-phenylethyl glucosinolate

> <CAS>
37913-31-8

> <SYNONYMS>
(2S)-2-Hydroxy-2-phenylethyl glucosinolate

$$$$