Mrv1533005141521412D          

 29 29  0  0  0  0            999 V2000
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3059   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    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  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  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
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
CHEM042104

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/p-1

> <INCHI_KEY>
CWOJBEDMJKZKAB-UHFFFAOYSA-M

> <FORMULA>
C16H30NO9S3

> <MOLECULAR_WEIGHT>
476.59

> <EXACT_MASS>
476.108818652

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.570558860647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[9-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene]amino sulfate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.37082243000467635

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813619448

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.498773840495441

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0945471425461446

> <JCHEM_POLAR_SURFACE_AREA>
168.93999999999997

> <JCHEM_REFRACTIVITY>
109.14460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene]amino sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-methylthiooctyl glucosinolate

$$$$