5496910
  -OEChem-12091916013D

 33 34  0     1  0  0  0  0  0999 V2000
   -5.7310    2.0427   -1.2652 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -1.2999   -1.7944 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    0.1745    2.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    2.2539    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -1.2075    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.6805    0.6713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3168   -0.7684    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -3.1295    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.1404   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -0.5816    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -0.2995    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.0995    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.7011   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    0.2598    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    1.3613    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.9012   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.7995   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.7242    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -0.4366   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.8253   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -1.6619    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.4919   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -3.2214   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -3.7682    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -3.5233    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -0.2898   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -1.0780    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.1908   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    0.4048    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -1.8015   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    2.7055    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.1075   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    1.9187    1.6790 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
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  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
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02880

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$