774282
  -OEChem-10051719513D

 31 31  0     1  0  0  0  0  0999 V2000
    1.6068    2.6520   -0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.8790    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    0.4233   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -0.1110    1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.3541   -0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -2.2327   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -0.8055   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    0.3197    0.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8407   -2.6588    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -2.3725   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    1.6717   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.1324    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    0.1761    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    0.0034    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.1574    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    0.4113   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -2.9025   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -0.5368   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065   -0.8324   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.1157    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -2.5425    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -2.0943    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -3.7168    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.1284   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.7810   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -3.4206   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    0.5770   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    3.5121   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.2061    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    0.0914    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    0.5959   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  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 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
LXBURZIESWDWIV-QMMMGPOBSA-N

> <FORMULA>
C11H15NO4

> <MOLECULAR_WEIGHT>
225.2411

> <EXACT_MASS>
225.100107973

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992121641079805

> <JCHEM_AVERAGE_POLARIZABILITY>
23.156507938261072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(furan-2-yl)formamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.4086665269999998

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.208255668170775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.896812209010068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.909752055618493

> <JCHEM_POLAR_SURFACE_AREA>
79.54

> <JCHEM_REFRACTIVITY>
56.676100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$