
 CHEMBL545490

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.0426   -1.2208    1.9052 C   0  0  0  0  0
    1.4167   -0.0586    1.0214 C   0  0  0  0  0
    1.2395    1.2442    1.5243 C   0  0  0  0  0
    1.5554    2.3592    0.7501 C   0  0  0  0  0
    2.0454    2.1945   -0.5410 C   0  0  0  0  0
    2.2370    0.9138   -1.0611 C   0  0  0  0  0
    1.9388   -0.2340   -0.2965 C   0  0  0  0  0
    2.2300   -1.6041   -0.9157 C   0  0  0  0  0
    3.2872   -2.2551   -0.1191 C   0  0  0  0  0
    4.1161   -2.7738    0.5009 N   0  0  0  0  0
    1.0347   -2.4867   -1.0355 N   0  0  0  0  0
   -0.0859   -1.8838   -1.7936 C   0  0  0  0  0
    0.2093   -1.8438   -3.3060 C   0  0  0  0  0
    0.4610   -3.1435   -3.8061 O   0  0  0  0  0
    1.5895   -3.6954   -3.1572 C   0  0  0  0  0
    1.3393   -3.8106   -1.6405 C   0  0  0  0  0
    0.8731    3.3196    4.6137 Cl  0  0  0  0  0
    0.6745   -0.8754    2.8962 H   0  0  0  0  0
    1.9138   -1.8756    2.0959 H   0  0  0  0  0
    0.2259   -1.8025    1.4329 H   0  0  0  0  0
    0.8547    1.3955    2.5231 H   0  0  0  0  0
    1.4173    3.3552    1.1529 H   0  0  0  0  0
    2.2861    3.0630   -1.1407 H   0  0  0  0  0
    2.6310    0.8167   -2.0644 H   0  0  0  0  0
    2.6708   -1.4479   -1.9224 H   0  0  0  0  0
   -0.3327   -0.8696   -1.4181 H   0  0  0  0  0
   -0.9947   -2.5081   -1.6388 H   0  0  0  0  0
   -0.6861   -1.4420   -3.8254 H   0  0  0  0  0
    1.0501   -1.1583   -3.5494 H   0  0  0  0  0
    1.7640   -4.7142   -3.5635 H   0  0  0  0  0
    2.5054   -3.1116   -3.3960 H   0  0  0  0  0
    0.4706   -4.4876   -1.4846 H   0  0  0  0  0
    2.2051   -4.3016   -1.1498 H   0  0  0  0  0
    1.7089    2.2794    4.9503 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545490

>  <PubChem CID>
45261236

>  <Formula>
C13H17ClN2O

>  <Molecular Weight>
252.742000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(C#N)N2CCOCC2.Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1C(C#N)N2CCOCC2.Cl

>  <InChI Std. ID>
InChI=1S/C13H16N2O.ClH/c1-11-4-2-3-5-12(11)13(10-14)15-6-8-16-9-7-15;/h2-5,13H,6-9H2,1H3;1H

>  <InChI Key>
AEKPGKJOWKQDRP-UHFFFAOYSA-N

