Mrv0541 02241212382D 9 8 0 0 0 0 999 V2000 -1.6059 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 4.1839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 3.7714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 4.1839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 3.7714 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > <DATABASE_ID> FDB003168 > <DATABASE_NAME> foodb > <SMILES> C=CCSSSCC=C > <INCHI_IDENTIFIER> InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 > <INCHI_KEY> UBAXRAHSPKWNCX-UHFFFAOYSA-N > <FORMULA> C6H10S3 > <MOLECULAR_WEIGHT> 178.339 > <EXACT_MASS> 177.99446239 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_AVERAGE_POLARIZABILITY> 18.956486619039868 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> bis(prop-2-en-1-yl)trisulfane > <ALOGPS_LOGP> 2.74 > <JCHEM_LOGP> 3.355505386999999 > <ALOGPS_LOGS> -3.36 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0 > <JCHEM_REFRACTIVITY> 51.17280000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.81e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> diallyl trisulfide > <JCHEM_VEBER_RULE> 1 > <FOODB_ID> FDB003168 > <GENERIC_NAME> Allitridin $$$$