
 CHEMBL25649

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9133   -0.0533    0.0913 C   0  0  0  0  0
    2.4369   -0.0332   -0.0216 N   0  0  0  0  0
    2.8863   -0.1329   -1.5193 C   0  0  0  0  0
    2.4866   -1.4652   -2.1960 C   0  0  0  0  0
    2.7559   -2.5631   -1.2542 C   0  0  0  0  0
    2.9883   -2.4758    0.0916 C   0  0  0  0  0
    3.0506   -1.2053    0.8200 C   0  0  0  0  0
    3.1499   -3.8087    0.4807 C   0  0  0  0  0
    3.0139   -4.6545   -0.5466 N   0  0  0  0  0
    2.7591   -3.8519   -1.6575 O   0  0  0  0  0
    3.4086   -4.2301    1.7367 O   0  0  0  0  0
    3.5467   -5.6444    1.8634 C   0  0  0  0  0
    2.9414    1.2860    0.5536 C   0  0  0  0  0
    0.5354   -1.0198   -0.2484 H   0  0  0  0  0
    0.5146    0.7527   -0.5311 H   0  0  0  0  0
    0.6436    0.1061    1.1393 H   0  0  0  0  0
    3.9783   -0.0247   -1.5109 H   0  0  0  0  0
    2.4509    0.7220   -2.0484 H   0  0  0  0  0
    3.0527   -1.5923   -3.1240 H   0  0  0  0  0
    1.4229   -1.4510   -2.4549 H   0  0  0  0  0
    2.5105   -1.2358    1.7716 H   0  0  0  0  0
    4.0961   -0.9385    1.0082 H   0  0  0  0  0
    3.7588   -5.8648    2.9141 H   0  0  0  0  0
    4.3890   -6.0156    1.2683 H   0  0  0  0  0
    2.6176   -6.1592    1.5955 H   0  0  0  0  0
    4.0304    1.3157    0.4537 H   0  0  0  0  0
    2.6527    1.3369    1.6079 H   0  0  0  0  0
    2.4856    2.1052   -0.0105 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL25649

>  <PubChem CID>
14058518

>  <Formula>
C9H15N2O2+

>  <Molecular Weight>
183.231000

>  <IUPAC Name>
3-methoxy-5,5-dimethyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-ium

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+]1(CCC2=C(C1)C(=NO2)OC)C

>  <Isomeric SMILES>
C[N+]1(CCC2=C(C1)C(=NO2)OC)C

>  <InChI Std. ID>
InChI=1S/C9H15N2O2/c1-11(2)5-4-8-7(6-11)9(12-3)10-13-8/h4-6H2,1-3H3/q+1

>  <InChI Key>
BSGKWQAJXQPUTE-UHFFFAOYSA-N

