APL
  Mrv0541 02241213242D          

 20 20  0  0  0  0            999 V2000
   -2.1925   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.6878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.4405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.6042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07383

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
NETPVFJEHOGNPJ-JTQLQIEISA-N

> <FORMULA>
C12H14F3NO3

> <MOLECULAR_WEIGHT>
277.2397

> <EXACT_MASS>
277.092577934

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12440567313162136

> <JCHEM_AVERAGE_POLARIZABILITY>
23.743990429481602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.4013663833333332

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.818069450586782

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.859676671992024

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6906576016493378

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
61.28030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE

$$$$