Mrv0541 02271200282D          

 14 13  0  0  0  0            999 V2000
    5.3328   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -8.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -7.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -8.2337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -9.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -8.2337    0.0000 N   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
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029611

> <DATABASE_NAME>
foodb

> <SMILES>
NCSCCC(S)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)

> <INCHI_KEY>
YNZQCBXDUUGFIX-UHFFFAOYSA-N

> <FORMULA>
C9H19NO2S2

> <MOLECULAR_WEIGHT>
237.383

> <EXACT_MASS>
237.085720237

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.956124541600122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.8259533793213616

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.067361201339093

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.354484102593489

> <JCHEM_PKA_STRONGEST_BASIC>
8.322692038145012

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
63.68130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029611

> <GENERIC_NAME>
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

$$$$