Mrv0541 05041401072D          

 14 13  0  0  1  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02625

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(CN(O)C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
NOSUUIPGNMAALM-SSDOTTSWSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.209

> <EXACT_MASS>
189.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0291205029171442

> <JCHEM_AVERAGE_POLARIZABILITY>
19.276402497137322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(N-hydroxyformamido)methyl]hexanoic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.7331956203333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486439421935586

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.395105189855505

> <JCHEM_PKA_STRONGEST_BASIC>
-5.692522751185649

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
45.7982

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02625

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid

$$$$