Mrv0541 02241221452D          
 
 23 23  0  0  1  0            999 V2000
   12.6553  -10.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6445   -9.5276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9385  -10.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3615  -10.8281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6518   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9385  -11.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3578  -11.6459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0711  -10.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543   -8.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701   -8.2559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6518  -12.0566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2324  -12.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0675  -12.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0639   -7.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0848   -8.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8773   -7.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445  -12.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5155  -11.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312   -8.4541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2994   -8.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4977   -7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1468   -9.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6310   -8.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025498

> <DATABASE_NAME>
chemdb

> <SMILES>
CC[C@H](C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1

> <INCHI_KEY>
TUSWQPFNQXCPGB-WKWISIMFSA-N

> <FORMULA>
C11H21NO9S2

> <MOLECULAR_WEIGHT>
375.416

> <EXACT_MASS>
375.065772655

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88609550309063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.322148994735674

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447319909044676

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5222007675772593

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3614781064250715

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
79.22749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucocochlearin

$$$$