24764430
  -OEChem-10051721243D

 29 29  0     1  0  0  0  0  0999 V2000
    3.2218   -1.7427    0.0433 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -0.6216   -0.2527 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.3068   -1.5893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -2.0100   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321   -1.4985    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    0.7194   -1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.1840    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    1.0194    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    0.2150   -0.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7154    0.7156    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.1286    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.7582   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.5526    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.0234    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.6064   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -1.1610   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -0.5353   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    1.0640    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    2.2248    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    0.1109   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -0.4515    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.4531   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.3285    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.5025    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.7217    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.1859   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.1174   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    1.6402   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -2.8998    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08617

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$