
 CHEMBL239657

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.9721   -0.0232   -0.9298 C   0  0  0  0  0
   -0.4847   -1.4109   -0.4979 C   0  0  0  0  0
    0.2407   -1.3945    0.8579 C   0  0  0  0  0
   -0.5834   -0.7298    1.9622 C   0  0  0  0  0
   -0.2552    0.7644    1.8791 C   0  0  0  0  0
    0.7413    0.9041    0.7259 C   0  0  0  0  0
    0.0520    1.0788   -0.6354 C   0  0  0  0  0
    1.4203   -0.4451    0.7019 N   0  0  0  0  0
    1.8537   -0.6225   -0.2151 H   0  0  0  0  0
    2.5349   -0.6027    1.7045 C   0  0  0  0  0
    3.1714   -1.8973    1.4749 C   0  0  0  0  0
    3.5537   -3.0015    1.2045 C   0  0  0  0  0
    3.8357   -4.3786    0.7696 C   0  0  0  0  0
    2.8124   -4.8594   -0.2272 C   0  0  0  0  0
    1.8145   -4.1431   -0.6492 N   0  0  0  0  0
    1.0795   -4.9577   -1.5425 O   0  0  0  0  0
    1.9269   -6.0483   -1.9273 C   0  0  0  0  0
    2.8573   -6.2442   -0.7606 C   0  0  0  0  0
   -1.9055    0.2068   -0.4009 H   0  0  0  0  0
   -1.2231   -0.0276   -1.9966 H   0  0  0  0  0
    0.1943   -1.8004   -1.2668 H   0  0  0  0  0
   -1.3380   -2.0977   -0.4567 H   0  0  0  0  0
    0.5888   -2.3935    1.1306 H   0  0  0  0  0
   -0.2824   -1.1160    2.9433 H   0  0  0  0  0
   -1.6559   -0.9237    1.8581 H   0  0  0  0  0
   -1.1524    1.3752    1.7351 H   0  0  0  0  0
    0.2051    1.0893    2.8199 H   0  0  0  0  0
    1.4898    1.6856    0.8911 H   0  0  0  0  0
   -0.4461    2.0547   -0.6789 H   0  0  0  0  0
    0.8126    1.0797   -1.4264 H   0  0  0  0  0
    2.1204   -0.5163    2.7122 H   0  0  0  0  0
    3.2405    0.2152    1.5276 H   0  0  0  0  0
    3.8197   -5.0587    1.6279 H   0  0  0  0  0
    4.8246   -4.4435    0.3059 H   0  0  0  0  0
    2.4663   -5.7611   -2.8366 H   0  0  0  0  0
    1.3224   -6.9353   -2.1353 H   0  0  0  0  0
    3.8594   -6.5594   -1.0548 H   0  0  0  0  0
    2.4459   -6.9251   -0.0102 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
M  CHG  1   8   1
M  END

>  <Chemical Name>
CHEMBL239657

>  <PubChem CID>
91935644

>  <Formula>
C14H21N2O+

>  <Molecular Weight>
233.335000

>  <IUPAC Name>
3-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-4,5-dihydro-1,2-oxazole

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC2CCC(C1)[NH+]2CC#CCC3=NOCC3

>  <Isomeric SMILES>
C1CC2CCC(C1)[NH+]2CC#CCC3=NOCC3

>  <InChI Std. ID>
InChI=1S/C14H20N2O/c1(4-12-9-11-17-15-12)2-10-16-13-5-3-6-14(16)8-7-13/h13-14H,3-11H2/p+1

>  <InChI Key>
AGJHAEIJMDSYFJ-UHFFFAOYSA-O

