M5P
  Mrv0541 02241213542D          

 16 16  0  0  0  0            999 V2000
   -2.1738    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -0.8838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5387   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -2.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.1694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -1.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
 10 14  1  1  0  0  0
 10 16  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08161

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CS)(CCCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1

> <INCHI_KEY>
HEPZYEZEUMVYDV-LLVKDONJSA-N

> <FORMULA>
C12H16O2S

> <MOLECULAR_WEIGHT>
224.319

> <EXACT_MASS>
224.087100446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9942638875975044

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83669085652452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4582846179999995

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17902937790784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.808821493056089

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.546400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID

$$$$