FAF
  Mrv0541 02241213372D          

 24 24  0  0  0  0            999 V2000
   -1.2649   -2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -3.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2649   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.1300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8785    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -1.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 17 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07749

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(C)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1

> <INCHI_KEY>
QRDDFQYJOFVDNR-HOTGVXAUSA-N

> <FORMULA>
C17H24N2O3

> <MOLECULAR_WEIGHT>
304.3841

> <EXACT_MASS>
304.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2736286525309743e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43867054873087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.4554365626666668

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.962538767585913

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.684992275283706

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7599793955159608

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
84.60570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE

$$$$