7006709
  -OEChem-10051720393D

 33 34  0     1  0  0  0  0  0999 V2000
   -4.0336    1.2338   -1.2879 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3309    2.0957    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -0.7351    0.5572 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9654   -1.2529   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -0.2231    0.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4902   -0.9322   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.3451   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -0.1403   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.4368    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.1552   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.1412    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.0379   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    1.1757   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -0.8771   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.0967    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -0.5815   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    1.3925    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    0.5534    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -1.3355   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -2.2535    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -0.1797    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    0.2463   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -2.0557    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -0.0984    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -1.6569    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -0.8283   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.7752   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -1.5388    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -1.7659   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.7613    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -1.2348   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.2760    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.7835    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB04639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$