LT5
  Mrv0541 02241213532D          

 15 15  0  0  0  0            999 V2000
    3.1234    0.6322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.9341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.4948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.2197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1634   -0.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 15  1  6  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08129

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1

> <INCHI_KEY>
RRBRWAPWPGAJMA-QMMMGPOBSA-N

> <FORMULA>
C9H10F3NO

> <MOLECULAR_WEIGHT>
205.177

> <EXACT_MASS>
205.071448562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922441062524354

> <JCHEM_AVERAGE_POLARIZABILITY>
17.626595461632334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.3465277916666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.04551654108693

> <JCHEM_PKA_STRONGEST_BASIC>
9.10699175955472

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
46.4676

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol

$$$$