
 CHEMBL594746

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.3694   -0.5419   -1.0464 C   0  0  0  0  0
    1.9243    0.0376    0.3026 C   0  0  0  0  0
    1.8157   -1.0803    1.3452 C   0  0  0  0  0
    2.7923    1.2686    0.7132 C   0  0  0  0  0
    2.2343    1.9412    1.9708 C   0  0  0  0  0
    2.6246    1.5429    3.2601 C   0  0  0  0  0
    2.1179    2.1910    4.3891 C   0  0  0  0  0
    1.2174    3.2426    4.2387 C   0  0  0  0  0
    0.8094    3.6446    2.9703 C   0  0  0  0  0
    1.3089    2.9907    1.8423 C   0  0  0  0  0
    0.6087    4.0524    5.6296 Cl  0  0  0  0  0
    4.3051    0.9904    0.8328 C   0  0  0  0  0
    4.7549   -0.1518    0.9770 O   0  0  0  0  0
    5.2251    2.0013    0.8627 N   0  0  0  0  0
    5.0738    3.3803    0.7024 C   0  0  0  0  0
    3.9212    3.9013    0.2583 N   0  0  0  0  0
    3.8328    5.2437    0.1716 C   0  0  0  0  0
    4.8574    6.1118    0.4913 C   0  0  0  0  0
    6.0587    5.5651    0.9170 C   0  0  0  0  0
    6.1717    4.1793    1.0164 C   0  0  0  0  0
    2.6676    5.7568   -0.2498 F   0  0  0  0  0
    2.4081    0.2388   -1.8132 H   0  0  0  0  0
    1.6610   -1.3044   -1.3887 H   0  0  0  0  0
    3.3549   -1.0129   -0.9876 H   0  0  0  0  0
    0.9001    0.4085    0.1493 H   0  0  0  0  0
    2.7904   -1.4779    1.6373 H   0  0  0  0  0
    1.2259   -1.9153    0.9502 H   0  0  0  0  0
    1.3014   -0.7343    2.2467 H   0  0  0  0  0
    2.6853    1.9630   -0.1289 H   0  0  0  0  0
    3.3249    0.7208    3.3985 H   0  0  0  0  0
    2.4310    1.8710    5.3791 H   0  0  0  0  0
    0.1114    4.4681    2.8488 H   0  0  0  0  0
    0.9963    3.3257    0.8547 H   0  0  0  0  0
    6.1533    1.6568    1.0634 H   0  0  0  0  0
    4.7124    7.1818    0.4073 H   0  0  0  0  0
    6.8943    6.2074    1.1803 H   0  0  0  0  0
    7.1036    3.7440    1.3640 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594746

>  <PubChem CID>
46226144

>  <Formula>
C16H16ClFN2O

>  <Molecular Weight>
306.765000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-N-(6-fluoropyridin-2-yl)-3-methylbutanamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC(=CC=C2)F

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC(=CC=C2)F

>  <InChI Std. ID>
InChI=1S/C16H16ClFN2O/c1-10(2)15(11-6-8-12(17)9-7-11)16(21)20-14-5-3-4-13(18)19-14/h3-10,15H,1-2H3,(H,19,20,21)/t15-/m0/s1

>  <InChI Key>
BMUOJMSJMKSDQT-HNNXBMFYSA-N

