Mrv1909 12091921012D          

 21 22  0  0  0  0            999 V2000
    2.5007    2.6813    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  6  5  1  6  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02880

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1

> <INCHI_KEY>
KFTNEILVDDUXGR-SECBINFHSA-N

> <FORMULA>
C15H13BrFNO2

> <MOLECULAR_WEIGHT>
338.172

> <EXACT_MASS>
337.011369517

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.16192738177304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.446499558

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.40269305475528

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.925821938162541

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6936068080231133

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
78.88460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02880

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide

$$$$