24748045
  -OEChem-10051721153D

 31 31  0     1  0  0  0  0  0999 V2000
    5.5218    0.4911    0.5561 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -1.6349    1.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -1.6466   -0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    1.0473   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.5082   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.4935    0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0090    1.0410   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    1.0747   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.4700   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -1.0257    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -0.6950   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    1.1070    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -1.2232   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.5788    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -0.5863    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.7921   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    2.1424   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.7709    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.5871   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.7800    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    2.1355   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    0.8295   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.1682   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    0.7954   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -1.2014   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    2.0142    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    1.1659   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -2.1307   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    1.0744    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -0.9977    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.6124    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08161

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEPZYEZEUMVYDV-LLVKDONJSA-N/SDF?record_type=3d

> <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

$$$$