6323374
  -OEChem-10051719533D

 25 24  0     1  0  0  0  0  0999 V2000
   -0.6035   -2.8058   -0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    0.9408    1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -1.6607    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    2.9418   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    1.7397   -0.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.3532    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.7408    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.4648   -0.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4227    0.5620   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.0152    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.7973    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -1.6780   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    1.2964    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.8688    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.6961    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -0.3628   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -0.3814   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.0080   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    1.2483   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.9066    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.8211    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.1236    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.7063   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.5833   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    2.7599   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02326

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C[C@@H](C(O)=O)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1

> <INCHI_KEY>
CINIOMOBGSHXRK-RXMQYKEDSA-N

> <FORMULA>
C7H13NO4

> <MOLECULAR_WEIGHT>
175.1824

> <EXACT_MASS>
175.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0119322721001436

> <JCHEM_AVERAGE_POLARIZABILITY>
16.994313243190426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.5779010953333334

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.883530578632167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.98942932051339

> <JCHEM_PKA_STRONGEST_BASIC>
-5.522204646028788

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
40.8997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$