Mrv2104 06072104262D          

 13 12  0  0  0  0            999 V2000
   -2.6664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.9059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000752

> <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-ALCCZGGFNA-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>
24.805981835988394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1Z)-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>
69.00370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-ajoene

> <JCHEM_VEBER_RULE>
1

$$$$