Mrv0541 02241212252D          

 25 25  0  0  0  0            999 V2000
   -0.9705    3.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    1.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    3.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    3.5505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    1.4880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    2.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  3  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023878

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9+

> <INCHI_KEY>
NUTWTZOAYGJICT-NTEUORMPSA-N

> <FORMULA>
C13H25NO9S2

> <MOLECULAR_WEIGHT>
403.469

> <EXACT_MASS>
403.097072783

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90389196816794

> <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}heptylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.4792323907602132

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813619863

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5060473404308903

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16576665734146767

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
88.45599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
n-Hexyl glucosinolate

> <CAS>
127929-25-3

> <SYNONYMS>
Hexyl glucosinolate

$$$$