Mrv0541 02231216452D          

 18 17  0  0  1  0            999 V2000
   10.3125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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
 11 13  2  0  0  0  0
  6 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03187

> <DATABASE_NAME>
drugbank

> <SMILES>
NCSCC[C@@H](CCCCC(O)=O)SSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=BFRWEULQQALYNZ-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54112679761591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
313.084005677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23NO3S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.1012278766931023

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
313.5

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.4382269537583

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061574995357601

> <JCHEM_PKA_STRONGEST_BASIC>
8.330706349560247

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
82.8087

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid

$$$$