C6L
  Mrv0541 02241213292D          

 16 15  0  0  0  0            999 V2000
    0.5226   -0.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9515   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  1  0  0  0
  9 16  1  6  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07532

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCO)(NC(=O)CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
BJLILZXVIKTHKQ-QMMMGPOBSA-N

> <FORMULA>
C10H19NO4

> <MOLECULAR_WEIGHT>
217.2622

> <EXACT_MASS>
217.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986287697285133

> <JCHEM_AVERAGE_POLARIZABILITY>
23.7115385343833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hexanamido-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.28742690266666715

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.356549079026086

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137720768695373

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3355506784778846

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
54.780100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07532

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hexanoyl-L-homoserine

$$$$