VZZ
  Mrv0541 02241214162D          

 17 16  0  0  0  0            999 V2000
   -4.3064    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.8938    0.0000 S   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
  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08712

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCCCCCCCOC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)

> <INCHI_KEY>
XSZQJZYGKSSUAF-UHFFFAOYSA-N

> <FORMULA>
C12H22O4S

> <MOLECULAR_WEIGHT>
262.366

> <EXACT_MASS>
262.123879882

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9910274365277538

> <JCHEM_AVERAGE_POLARIZABILITY>
30.032391499913192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-[(sulfanylcarbonyl)oxy]undecanoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.0250976793333315

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.956798311007666

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.991153955017319

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.4271

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID

$$$$