
 CHEMBL545270

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.5577    1.2516    0.1437 C   0  0  0  0  0
   -0.9219    1.7007    0.2001 C   0  0  0  0  0
   -1.7590    0.8155   -0.5208 O   0  0  0  0  0
   -1.6597   -0.4923    0.0146 C   0  0  0  0  0
   -0.2308   -1.0211   -0.1321 C   0  0  0  0  0
    0.7288   -0.1536    0.5819 N   0  0  0  0  0
    0.8983   -0.3609    2.0502 C   0  0  0  0  0
   -0.1892    0.2415    2.8488 C   0  0  0  0  0
   -1.0143    0.7409    3.4904 N   0  0  0  0  0
    1.0772   -1.8552    2.3925 C   0  0  0  0  0
    0.1661   -2.5316    3.2431 C   0  0  0  0  0
    0.3359   -3.8859    3.5355 C   0  0  0  0  0
    1.4083   -4.5901    2.9930 C   0  0  0  0  0
    2.3182   -3.9435    2.1562 C   0  0  0  0  0
    2.1627   -2.5854    1.8513 C   0  0  0  0  0
    3.3487   -1.8232    0.7956 Cl  0  0  0  0  0
    2.5215   -0.1240   -3.2771 Cl  0  0  0  0  0
    0.8680    1.3243   -0.9213 H   0  0  0  0  0
    1.2093    1.9419    0.7220 H   0  0  0  0  0
   -0.9964    2.7080   -0.2610 H   0  0  0  0  0
   -1.3075    1.8331    1.2273 H   0  0  0  0  0
   -2.0085   -0.5296    1.0696 H   0  0  0  0  0
   -2.3328   -1.1586   -0.5642 H   0  0  0  0  0
   -0.1625   -2.0761    0.1977 H   0  0  0  0  0
    0.0265   -1.0174   -1.2155 H   0  0  0  0  0
    1.8153    0.1550    2.3748 H   0  0  0  0  0
   -0.6834   -2.0170    3.6755 H   0  0  0  0  0
   -0.3696   -4.3940    4.1806 H   0  0  0  0  0
    1.5344   -5.6410    3.2205 H   0  0  0  0  0
    3.1496   -4.4996    1.7435 H   0  0  0  0  0
    2.7286    0.5356   -2.0890 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>
CHEMBL545270

>  <PubChem CID>
12449503

>  <Formula>
C12H14Cl2N2O

>  <Molecular Weight>
273.157000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1COCCN1C(C#N)C2=CC=CC=C2Cl.Cl

>  <Isomeric SMILES>
C1COCCN1C(C#N)C2=CC=CC=C2Cl.Cl

>  <InChI Std. ID>
InChI=1S/C12H13ClN2O.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>
BDVZWGAGAVBOSE-UHFFFAOYSA-N

