Mrv0541 02241212162D          

 30 32  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
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   -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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    2.9003    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.7097   -2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
  6  8  1  0  0  0  0
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 22 29  1  1  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023701

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O10S2/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
SNGNIBNFTIUEHD-PIAXYHQTSA-N

> <FORMULA>
C16H20N2O10S2

> <MOLECULAR_WEIGHT>
464.467

> <EXACT_MASS>
464.05593625

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.598065862654195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(Z)-[2-(5-hydroxy-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>
-1.11

> <JCHEM_LOGP>
-2.4200027404129805

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.553214199147979

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.588465288288691

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43549244268675535

> <JCHEM_POLAR_SURFACE_AREA>
202.12999999999997

> <JCHEM_REFRACTIVITY>
103.21439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-[2-(5-hydroxy-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-Hydroxyglucobrassicin

> <CAS>
87592-99-2

$$$$