Glucobrassicin
  Mrv2104 02162409542D          

 29 31  0  0  0  0            999 V2000
   -0.4910    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.1933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    3.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.1568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4932    1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8572    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6404    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  1  0  0  0
 25 26  1  1  0  0  0
 19 26  1  1  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000801

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1O[C@@H](S\C(CC2=CNC3=C2C=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11?,13-,14+,15?,16+/s2

> <INCHI_KEY>
DNDNWOWHUWNBCK-ZGPOAVSLNA-N

> <FORMULA>
C16H20N2O9S2

> <MOLECULAR_WEIGHT>
448.46

> <EXACT_MASS>
448.06102258

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000044577612381

> <JCHEM_AVERAGE_POLARIZABILITY>
42.326687642915324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[2-(1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid

> <JCHEM_LOGP>
-2.035592896571313

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446139964385027

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.434571872015419

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2947593080283381

> <JCHEM_POLAR_SURFACE_AREA>
181.89999999999998

> <JCHEM_REFRACTIVITY>
101.23349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[2-(1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$