Mrv0541 02241212142D          

 22 22  0  0  0  0            999 V2000
   -3.4977   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411   -1.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -2.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -4.2212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -4.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -2.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -3.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6398   -2.9837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6398   -2.1587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3542   -1.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0687   -2.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7832   -1.7462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -1.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -4.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  6  0  0  0
 12 19  1  1  0  0  0
 13 20  1  6  0  0  0
 14 21  1  1  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023879

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC\C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO10S2/c11-2-1-5(10-20-22(16,17)18)21-9-8(15)7(14)6(13)4(3-12)19-9/h4,6-9,11-15H,1-3H2,(H,16,17,18)/b10-5-/t4-,6-,7+,8-,9+/m1/s1

> <INCHI_KEY>
RFCSADBEYPEEKD-XLKLPJSCSA-N

> <FORMULA>
C9H17NO10S2

> <MOLECULAR_WEIGHT>
363.362

> <EXACT_MASS>
363.029387149

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.417217130411732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-4.697231992505085

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447253214821284

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6951044684335246

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5494304238247766

> <JCHEM_POLAR_SURFACE_AREA>
186.34

> <JCHEM_REFRACTIVITY>
71.8267

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxyethyl glucosinolate

$$$$