Mrv0541 02241216192D          

 26 26  0  0  0  0            999 V2000
    3.2423   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031753

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+

> <INCHI_KEY>
ZFLXCZJBYSPSKU-WOXYBUCVSA-N

> <FORMULA>
C12H21NO10S3

> <MOLECULAR_WEIGHT>
435.491

> <EXACT_MASS>
435.032757967

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68704698035255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-4.6082772352225705

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447642408638867

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8093038934467414

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4794546391973692

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
93.74989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucoraphenin

> <CAS>
28463-24-3

$$$$