Mrv0541 02241212282D          

 27 27  0  0  0  0            999 V2000
   -1.8190    1.9004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    0.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.9004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.5464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -1.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    0.2505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9624    0.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9624    1.4880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2480    1.9005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5335    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    0.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -0.9870    0.0000 O   0  0  0  0  0  0  0  0  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  6  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  6  0  0  0
 20 19  1  0  0  0  0
 19 25  1  1  0  0  0
 20 21  1  0  0  0  0
 20 26  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 24 27  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023880

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,20,21,22)/b5-3+,13-8+/t7-,9-,10+,11-,12?/m1/s1

> <INCHI_KEY>
ONOWOZMQDNLNKF-RRCWQWNXSA-N

> <FORMULA>
C12H21NO11S3

> <MOLECULAR_WEIGHT>
451.49

> <EXACT_MASS>
451.027672589

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17643089349788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.5297344063647005

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447642361162032

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7745773313263653

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5369397977527516

> <JCHEM_POLAR_SURFACE_AREA>
200.24999999999997

> <JCHEM_REFRACTIVITY>
93.39189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methylsulfonyl-3-butenyl glucosinolate

$$$$