Mrv0541 02241220472D          
 
 30 30  0  0  1  0            999 V2000
   14.6610  -10.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9788  -10.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3430  -10.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6506   -9.1663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9788  -11.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3395  -11.2023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0218  -10.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6574   -8.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6574  -11.5970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2933  -11.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0183  -11.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3361   -7.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9096   -7.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506  -12.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077  -11.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0148   -7.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1617   -8.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7558   -8.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069   -7.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3929   -7.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1013   -8.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -8.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111   -7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1999   -8.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4764   -7.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -8.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -7.8989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -8.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531   -7.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6  9  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023866

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/t11-,13-,14+,15-,16+,29?/m1/s1

> <INCHI_KEY>
GPMDJOOLATZDQL-AOUBEFMNSA-N

> <FORMULA>
C16H31NO10S3

> <MOLECULAR_WEIGHT>
493.613

> <EXACT_MASS>
493.111008287

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.2934510958124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-2.7823782938498587

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813619416

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.498866899842885

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24002060630381894

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
112.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Methylsulfinyloctyl glucosinolate

> <CAS>
21973-60-4

$$$$