Mrv0541 02241218122D          

 30 32  0  0  0  0            999 V2000
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    2.7932   -0.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -1.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    1.2321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    1.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    1.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    2.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    1.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    2.3009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017766

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(S\C(CC2=CNC3=CC=CC(O)=C23)=N/OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-

> <INCHI_KEY>
CSMYCLLHRFFFLG-WQRHYEAKSA-N

> <FORMULA>
C16H20N2O10S2

> <MOLECULAR_WEIGHT>
464.467

> <EXACT_MASS>
464.05593625

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.880843891553724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.3994878487219613

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.184919657332543

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.542434906956843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41453758603586655

> <JCHEM_POLAR_SURFACE_AREA>
202.13

> <JCHEM_REFRACTIVITY>
103.2144

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017766

> <GENERIC_NAME>
4-Hydroxyglucobrassicin

$$$$