Mrv0541 02241215142D          

 22 22  0  0  1  0            999 V2000
   -1.3415   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8019   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2309   -0.8332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -0.8332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -0.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2309   -2.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -2.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8019   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6270   -2.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  2  0  0  0  0
 22  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012319

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

> <INCHI_KEY>
PHZOWSSBXJXFOR-PTGZALFTSA-N

> <FORMULA>
C10H17NO9S2

> <MOLECULAR_WEIGHT>
359.373

> <EXACT_MASS>
359.034472527

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.48707473812115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.2342296417139957

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447214216566284

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6183476179623524

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4916051886020759

> <JCHEM_POLAR_SURFACE_AREA>
166.11

> <JCHEM_REFRACTIVITY>
74.69709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012319

> <GENERIC_NAME>
Sinigrin

$$$$