
 CHEMBL168991

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.5285    9.9540    2.5421 C   0  0  0  0  0
    6.1914    8.7977    2.0540 O   0  0  0  0  0
    7.2389    9.1354    1.1482 C   0  0  0  0  0
    7.8773    7.9024    0.6784 C   0  0  0  0  0
    8.4010    6.8879    0.3066 C   0  0  0  0  0
    9.0391    5.6415   -0.1299 C   0  0  0  0  0
   10.2316    5.9563   -0.8537 O   0  0  0  0  0
   10.8331    4.7631   -1.2867 N   0  0  0  0  0
   11.9150    5.0352   -1.9408 C   0  0  0  0  0
   12.5147    6.3884   -2.2567 C   0  0  0  0  0
   13.7014    5.9769   -3.0824 N   0  0  0  0  0
   13.1952    5.4649   -4.3933 C   0  0  0  0  0
   12.5459    4.1070   -4.0700 C   0  0  0  0  0
   12.7861    3.9883   -2.5685 C   0  0  0  0  0
   14.1158    4.7060   -2.4094 C   0  0  0  0  0
    4.7562    9.6352    3.2473 H   0  0  0  0  0
    5.0493   10.4958    1.7211 H   0  0  0  0  0
    6.2313   10.6084    3.0668 H   0  0  0  0  0
    7.9755    9.7663    1.6591 H   0  0  0  0  0
    6.8270    9.6934    0.2998 H   0  0  0  0  0
    8.3616    5.0752   -0.7788 H   0  0  0  0  0
    9.2975    5.0243    0.7367 H   0  0  0  0  0
   12.8407    6.8791   -1.3345 H   0  0  0  0  0
   11.8223    7.0340   -2.8034 H   0  0  0  0  0
   14.0380    5.3285   -5.0811 H   0  0  0  0  0
   12.4960    6.1620   -4.8681 H   0  0  0  0  0
   13.0520    3.3021   -4.6137 H   0  0  0  0  0
   11.4809    4.0990   -4.3253 H   0  0  0  0  0
   12.6956    2.9950   -2.1317 H   0  0  0  0  0
   14.4135    4.8789   -1.3678 H   0  0  0  0  0
   14.9445    4.2186   -2.9364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL168991

>  <PubChem CID>
15681303

>  <Formula>
C11H16N2O2

>  <Molecular Weight>
208.261000

>  <IUPAC Name>
(Z)-N-(4-methoxybut-2-ynoxy)-1-azabicyclo[2.2.1]heptan-3-imine

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COCC#CCON=C1CN2CCC1C2

>  <Isomeric SMILES>
COCC#CCO/N=C/1\CN2CCC1C2

>  <InChI Std. ID>
InChI=1S/C11H16N2O2/c1-14-6-2-3-7-15-12-11-9-13-5-4-10(11)8-13/h10H,4-9H2,1H3/b12-11+

>  <InChI Key>
ANTVCMHSNDCZOH-VAWYXSNFSA-N

