Mrv1533007131513212D          

 13 13  0  0  1  0            999 V2000
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  1  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  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
  7 13  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB000540

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CCCCC(O)=N)CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m1/s1

> <INCHI_KEY>
FCCDDURTIIUXBY-SSDOTTSWSA-N

> <FORMULA>
C8H15NOS2

> <MOLECULAR_WEIGHT>
205.33

> <EXACT_MASS>
205.059506455

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.051581854028875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3R)-1,2-dithiolan-3-yl]pentanimidic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
-0.518469005533186

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.0641361870180317

> <JCHEM_PKA_STRONGEST_BASIC>
13.208440917503353

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
67.1302

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipoamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000540

> <GENERIC_NAME>
Lysozyme

$$$$