Mrv0541 05061310272D          

 26 26  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031777

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(S\C(CCCCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h2,9,11-14,16-19H,1,3-8H2,(H,20,21,22)/b15-10+

> <INCHI_KEY>
YCWIQCABRUTWQD-XNTDXEJSSA-N

> <FORMULA>
C14H25NO9S2

> <MOLECULAR_WEIGHT>
415.48

> <EXACT_MASS>
415.097072783

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.12160887120767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oct-7-en-1-ylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.3267860026250926

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813483041

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.483261064105224

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13916077098262336

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
93.10109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oct-7-en-1-ylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Heptenyl glucosinolate

$$$$