4-Methoxyglucobrassicin
  Mrv2104 02162409502D          

 31 33  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
    0.9937    1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    2.1206    0.0000 C   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
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000797

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=CC2=C1C(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O)=CN2

> <INCHI_IDENTIFIER>
InChI=1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12+/t11?,14-,15+,16?,17+/s2

> <INCHI_KEY>
IIAGSABLXRZUSE-BIOOECCINA-N

> <FORMULA>
C17H22N2O10S2

> <MOLECULAR_WEIGHT>
478.49

> <EXACT_MASS>
478.071587264

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.00000445182142

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11351668749451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[2-(4-methoxy-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>
-2.253651110040191

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446550790312209

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5624803275326777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3666320891423397

> <JCHEM_POLAR_SURFACE_AREA>
191.12999999999997

> <JCHEM_REFRACTIVITY>
107.69669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[2-(4-methoxy-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

$$$$