Mrv0541 02241212162D          

 31 33  0  0  0  0            999 V2000
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   -4.4564    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    1.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0753    1.0049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7097   -1.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
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 23 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023702

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(OC)C=C23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12-,14-,15+,16-,17+/m1/s1

> <INCHI_KEY>
VGSOGNUJYYDTSG-QEERMAAGSA-N

> <FORMULA>
C17H22N2O10S2

> <MOLECULAR_WEIGHT>
478.494

> <EXACT_MASS>
478.071586314

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.43832745211887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2.2620010533046377

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446669951297498

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5720319275935823

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3866756152847538

> <JCHEM_POLAR_SURFACE_AREA>
191.12999999999997

> <JCHEM_REFRACTIVITY>
107.69669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Methoxyglucobrassicin

> <CAS>
87593-00-8

$$$$