E-Ajoene 
  Mrv2104 06072104262D          
 
 13 12  0  0  0  0            999 V2000
   10.2715  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9727  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3753  -10.7665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1178  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3753   -9.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8323  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5468  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2612  -10.7665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9757  -11.1790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6902  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4047  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1192  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000751

> <DATABASE_NAME>
phytohub

> <SMILES>
C=CCSS\C=C\CS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+

> <INCHI_KEY>
IXELFRRANAOWSF-FNORWQNLNA-N

> <FORMULA>
C9H14OS3

> <MOLECULAR_WEIGHT>
234.39

> <EXACT_MASS>
234.020678593

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.153960127461382e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.98967639205494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.6583815063333331

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.693589372146192

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.08971127302001

> <JCHEM_PKA_STRONGEST_BASIC>
-8.104671555947204

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.0037

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ajoene

> <JCHEM_VEBER_RULE>
1

$$$$