BIF
  Mrv0541 02231217492D          

 19 20  0  0  0  0            999 V2000
    1.1756    0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    1.2491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8901    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -4.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    1.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  1  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04639

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1

> <INCHI_KEY>
JCZLABDVDPYLRZ-AWEZNQCLSA-N

> <FORMULA>
C15H15NO2

> <MOLECULAR_WEIGHT>
241.2851

> <EXACT_MASS>
241.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003556267374746347

> <JCHEM_AVERAGE_POLARIZABILITY>
26.674515737453266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[1,1'-biphenyl]-4-yl}propanoic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.4628204351601252

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4873178205399546

> <JCHEM_PKA_STRONGEST_BASIC>
9.443715072794769

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
70.25250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biphenylalanine

$$$$