7006471
  -OEChem-10051720223D

 13 12  0     1  0  0  0  0  0999 V2000
    1.2719    1.3636   -0.5179 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.6120   -0.3896 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    0.2350    1.3458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    1.5154    0.0091 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4771   -0.4812    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -1.9102    0.0147 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1894   -0.4964   -0.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1084    0.1250    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.2607   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -0.5716   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -2.4237   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -2.4206   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -1.9534    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB03794

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1

> <INCHI_KEY>
HMJQKIDUCWWIBW-SFOWXEAESA-N

> <FORMULA>
C3H4F3NO2

> <MOLECULAR_WEIGHT>
143.0646

> <EXACT_MASS>
143.019412992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9947950210281085

> <JCHEM_AVERAGE_POLARIZABILITY>
8.769578151001122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3,3,3-trifluoropropanoic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.668207423784289

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.404104368382676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0226964418701228

> <JCHEM_PKA_STRONGEST_BASIC>
4.728384461775935

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
21.1988

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$