
 SCHEMBL2277147

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.9836   -1.4899    0.1368 C   0  0  0  0  0
    0.4509   -1.0296    0.1358 C   0  0  0  0  0
    0.8384    0.2734   -0.2511 C   0  0  0  0  0
    2.2145    0.5981   -0.2086 C   0  0  0  0  0
    3.1823   -0.3103    0.2259 C   0  0  0  0  0
    2.7901   -1.5951    0.6022 C   0  0  0  0  0
    1.4365   -1.9534    0.5379 C   0  0  0  0  0
    3.7482   -2.5667    1.0542 C   0  0  0  0  0
    4.4926   -3.3765    1.4175 N   0  0  0  0  0
    4.5129    0.0077    0.3575 O   0  0  0  0  0
    5.0627    1.1069   -0.4041 C   0  0  0  0  0
    4.9080    2.5432    0.1523 C   0  0  0  0  0
    6.3167    2.8175   -0.2049 N   0  0  0  0  0
    6.5733    1.3604   -0.1764 C   0  0  0  0  0
   -0.1127    1.3342   -0.6598 C   0  0  0  0  0
   -1.0490    1.1463   -1.6884 C   0  0  0  0  0
   -1.9173    2.1740   -2.0733 C   0  0  0  0  0
   -1.8473    3.4195   -1.4546 C   0  0  0  0  0
   -0.9184    3.6360   -0.4427 C   0  0  0  0  0
   -0.0685    2.6011   -0.0446 C   0  0  0  0  0
   -1.6388   -0.7377    0.5859 H   0  0  0  0  0
   -1.1059   -2.4053    0.7268 H   0  0  0  0  0
   -1.3122   -1.7110   -0.8831 H   0  0  0  0  0
    2.5045    1.5985   -0.5115 H   0  0  0  0  0
    1.1417   -2.9626    0.8273 H   0  0  0  0  0
    4.8280    1.0177   -1.4747 H   0  0  0  0  0
    4.7074    2.5987    1.2284 H   0  0  0  0  0
    4.1879    3.1806   -0.3697 H   0  0  0  0  0
    6.4300    3.2278   -1.1328 H   0  0  0  0  0
    7.2373    0.9996   -0.9672 H   0  0  0  0  0
    6.9540    1.0053    0.7889 H   0  0  0  0  0
   -1.1061    0.1965   -2.2143 H   0  0  0  0  0
   -2.6427    2.0025   -2.8644 H   0  0  0  0  0
   -2.5132    4.2211   -1.7632 H   0  0  0  0  0
   -0.8521    4.6084    0.0387 H   0  0  0  0  0
    0.6411    2.7954    0.7580 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 25  1  0  0  0
  8  9  3  0  0  0
 10 11  1  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2277147

>  <PubChem CID>
46204734

>  <Formula>
C17H16N2O

>  <Molecular Weight>
264.328000

>  <IUPAC Name>
2-(azetidin-3-yloxy)-5-methyl-4-phenylbenzonitrile

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C(=C1)C#N)OC2CNC2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1=C(C=C(C(=C1)C#N)OC2CNC2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H16N2O/c1-12-7-14(9-18)17(20-15-10-19-11-15)8-16(12)13-5-3-2-4-6-13/h2-8,15,19H,10-11H2,1H3

>  <InChI Key>
CVUWWMPCUXJJMR-UHFFFAOYSA-N

