CYK
  Mrv0541 02241213322D          

 16 15  0  0  0  0            999 V2000
   -2.8244    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -1.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244   -1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.2152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -0.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  6  0  0  0
  6  1  1  0  0  0  0
  6 16  1  1  0  0  0
  8  3  2  0  0  0  0
  9 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07603

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
HAUWXQBEWNVHPD-QMMMGPOBSA-N

> <FORMULA>
C10H19NO3S

> <MOLECULAR_WEIGHT>
233.328

> <EXACT_MASS>
233.108564169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988765564027722

> <JCHEM_AVERAGE_POLARIZABILITY>
25.628720331201794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.538796298666667

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.189932226173216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.248443748282166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3344409832538513

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
60.808699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hexanoyl-L-homocysteine

$$$$