
 CHEMBL2112727

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.4743    9.3867   -0.6803 C   0  0  0  0  0
    5.4379    8.4281   -1.8580 C   0  0  0  0  0
    4.8185    7.1340   -1.4806 C   0  0  0  0  0
    3.5456    6.7948   -1.5191 N   0  0  0  0  0
    3.5424    5.4994   -1.0668 C   0  0  0  0  0
    2.4853    4.6003   -0.8808 C   0  0  0  0  0
    2.7835    3.3214   -0.3935 C   0  0  0  0  0
    4.1030    2.9496   -0.1069 C   0  0  0  0  0
    5.1867    3.8272   -0.2965 C   0  0  0  0  0
    4.8355    5.0958   -0.7693 C   0  0  0  0  0
    5.6661    6.1555   -1.0293 O   0  0  0  0  0
    6.6167    3.5069    0.0000 C   0  0  0  0  0
    7.2563    2.2592   -0.5648 C   0  0  0  0  0
    7.6551    3.6054   -1.1040 C   0  0  0  0  0
    8.9960    4.1903   -0.8039 C   0  0  0  0  0
    8.8277    5.5458   -0.3403 N   0  0  0  0  0
    9.8380    6.2081    0.3139 C   0  0  0  0  0
   10.9333    5.7125    0.5535 O   0  0  0  0  0
    9.4698    7.6068    0.7541 C   0  0  0  0  0
    8.5956    7.5747    1.9938 C   0  0  0  0  0
    5.9254   10.3381   -0.9788 H   0  0  0  0  0
    6.0623    8.9749    0.1471 H   0  0  0  0  0
    4.4655    9.5916   -0.3054 H   0  0  0  0  0
    6.4549    8.2614   -2.2301 H   0  0  0  0  0
    4.8653    8.8772   -2.6774 H   0  0  0  0  0
    1.4663    4.8947   -1.1061 H   0  0  0  0  0
    1.9775    2.6079   -0.2346 H   0  0  0  0  0
    4.2968    1.9482    0.2754 H   0  0  0  0  0
    6.9472    3.7867    1.0002 H   0  0  0  0  0
    6.6724    1.6139   -1.2116 H   0  0  0  0  0
    7.9538    1.7230    0.0697 H   0  0  0  0  0
    7.3218    3.8634   -2.1037 H   0  0  0  0  0
    9.6143    4.2154   -1.7077 H   0  0  0  0  0
    9.5345    3.6140   -0.0435 H   0  0  0  0  0
    7.9660    6.0294   -0.5649 H   0  0  0  0  0
    8.9534    8.1198   -0.0648 H   0  0  0  0  0
   10.3931    8.1618    0.9528 H   0  0  0  0  0
    7.6601    7.0364    1.8098 H   0  0  0  0  0
    8.3478    8.5919    2.3119 H   0  0  0  0  0
    9.1101    7.0731    2.8204 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  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112727

>  <PubChem CID>
10423378

>  <Formula>
C16H20N2O2

>  <Molecular Weight>
272.348000

>  <IUPAC Name>
N-[[(1R,2R)-2-(2-ethyl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]propanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=NC2=CC=CC(=C2O1)C3CC3CNC(=O)CC

>  <Isomeric SMILES>
CCC1=NC2=CC=CC(=C2O1)[C@@H]3C[C@H]3CNC(=O)CC

>  <InChI Std. ID>
InChI=1S/C16H20N2O2/c1-3-14(19)17-9-10-8-12(10)11-6-5-7-13-16(11)20-15(4-2)18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,19)/t10-,12+/m0/s1

>  <InChI Key>
ANKIVXZVMSJHIB-CMPLNLGQSA-N

