11412540
  -OEChem-10051720223D

 22 21  0     1  0  0  0  0  0999 V2000
   -2.2069    1.3799   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.0627    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    0.0721    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.4690   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.6768    1.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.5710   -0.7159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6722    0.1584    0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356   -0.8852   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -1.8653   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    0.5120    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.3442   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    0.1020   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.0978    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -1.5945    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -1.3594   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -2.3110   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -2.6097   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -1.6730   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.1670    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.8518    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    1.5982   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    0.8605    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CC(O)=O)[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1

> <INCHI_KEY>
FHJNAFIJPFGZRI-WUJLRWPWSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017371760453326

> <JCHEM_AVERAGE_POLARIZABILITY>
14.98000089388952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.880448095742066

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.3890485165679225

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.017464887591329

> <JCHEM_PKA_STRONGEST_BASIC>
9.600715234643976

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
35.7593

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$