TFQ
  Mrv0541 02241214122D          

 18 18  0  0  0  0            999 V2000
    2.8556    0.5721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    0.2701    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    1.6991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7167   -1.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -0.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 13 18  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08617

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
VXIZYDKGLBPCAQ-VIFPVBQESA-N

> <FORMULA>
C11H12F3NO2

> <MOLECULAR_WEIGHT>
247.2137

> <EXACT_MASS>
247.082013248

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0035956300484795145

> <JCHEM_AVERAGE_POLARIZABILITY>
21.669959705324572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.036647108685943154

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1360513071453178

> <JCHEM_PKA_STRONGEST_BASIC>
9.441007653627885

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
55.54180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE

$$$$