
 CHEMBL545738

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.4439    1.3900    0.4784 C   0  0  0  0  0
   -1.0668    1.7026    0.5174 C   0  0  0  0  0
   -1.7809    0.8032   -0.3061 O   0  0  0  0  0
   -1.6321   -0.5112    0.1964 C   0  0  0  0  0
   -0.1636   -0.9479    0.1376 C   0  0  0  0  0
    0.7222   -0.0103    0.8670 N   0  0  0  0  0
    0.9653   -0.2400    2.3233 C   0  0  0  0  0
   -0.0966    0.3240    3.1819 C   0  0  0  0  0
   -0.9168    0.7604    3.8709 N   0  0  0  0  0
    1.2491   -1.7156    2.6322 C   0  0  0  0  0
    0.4336   -2.4650    3.5127 C   0  0  0  0  0
    0.7004   -3.8125    3.7547 C   0  0  0  0  0
    1.7789   -4.4371    3.1311 C   0  0  0  0  0
    2.6009   -3.7128    2.2655 C   0  0  0  0  0
    2.3430   -2.3595    2.0140 C   0  0  0  0  0
    3.1553   -1.6762    1.1670 F   0  0  0  0  0
    2.3290   -0.2782   -2.9877 Cl  0  0  0  0  0
    0.7764    1.5355   -0.5713 H   0  0  0  0  0
    1.0149    2.1070    1.1073 H   0  0  0  0  0
   -1.2274    2.7337    0.1399 H   0  0  0  0  0
   -1.4906    1.7005    1.5405 H   0  0  0  0  0
   -2.0479   -0.5985    1.2239 H   0  0  0  0  0
   -2.2200   -1.1983   -0.4496 H   0  0  0  0  0
   -0.0579   -1.9940    0.4871 H   0  0  0  0  0
    0.1463   -0.9430   -0.9303 H   0  0  0  0  0
    1.8855    0.3178    2.6008 H   0  0  0  0  0
   -0.4154   -2.0187    4.0095 H   0  0  0  0  0
    0.0635   -4.3736    4.4263 H   0  0  0  0  0
    1.9765   -5.4843    3.3198 H   0  0  0  0  0
    3.4380   -4.2039    1.7865 H   0  0  0  0  0
    2.4338    0.3704   -1.7809 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  3  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545738

>  <PubChem CID>
45261443

>  <Formula>
C12H14ClFN2O

>  <Molecular Weight>
256.705000

>  <IUPAC Name>
2-(2-fluorophenyl)-2-morpholin-4-ylacetonitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COCCN1C(C#N)C2=CC=CC=C2F.Cl

>  <Isomeric SMILES>
C1COCCN1C(C#N)C2=CC=CC=C2F.Cl

>  <InChI Std. ID>
InChI=1S/C12H13FN2O.ClH/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15;/h1-4,12H,5-8H2;1H

>  <InChI Key>
AKQUQSDQUSAVAE-UHFFFAOYSA-N

