
 CID 44264495

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6950   -1.6028    0.4903 C   0  0  0  0  0
    4.9585   -0.8117    0.5961 C   0  0  0  0  0
    5.3093    0.1607   -0.2610 C   0  0  0  0  0
    6.5871    0.9438   -0.1790 C   0  0  0  0  0
    6.2390    2.3274   -0.0988 O   0  0  0  0  0
    7.2975    3.1629   -0.0498 C   0  0  0  0  0
    8.5605    2.7175   -0.1069 N   0  0  0  0  0
    9.3608    3.8577   -0.0373 O   0  0  0  0  0
    8.5521    4.9350    0.0535 C   0  0  0  0  0
    7.2347    4.5544    0.0578 C   0  0  0  0  0
    6.1297    5.5201    0.1414 C   0  0  0  0  0
    6.6809    6.8481    0.5700 N   0  0  0  0  0
    6.7348    6.9116    1.5905 H   0  0  0  0  0
    5.9219    7.5668    0.3718 H   0  0  0  0  0
    7.9436    7.2996   -0.1006 C   0  0  0  0  0
    9.0942    6.3043    0.1637 C   0  0  0  0  0
    4.5446    8.8146    0.3536 Cl  0  0  0  0  0
    3.9306   -2.6676    0.3989 H   0  0  0  0  0
    3.0950   -1.3114   -0.3779 H   0  0  0  0  0
    3.0887   -1.4604    1.3895 H   0  0  0  0  0
    5.6145   -1.0678    1.4254 H   0  0  0  0  0
    4.6524    0.4108   -1.0911 H   0  0  0  0  0
    7.1675    0.7465   -1.0893 H   0  0  0  0  0
    7.1671    0.6449    0.7035 H   0  0  0  0  0
    5.6602    5.6670   -0.8363 H   0  0  0  0  0
    5.3749    5.2336    0.8787 H   0  0  0  0  0
    8.1842    8.2955    0.2839 H   0  0  0  0  0
    7.7202    7.3733   -1.1713 H   0  0  0  0  0
    9.4892    6.4568    1.1743 H   0  0  0  0  0
    9.9086    6.4718   -0.5479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  2  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  CHG  2  12   1  17  -1
M  END

>  <Chemical Name>
CID 44264495

>  <PubChem CID>
44264495

>  <Formula>
C10H15ClN2O2

>  <Molecular Weight>
230.692000

>  <IUPAC Name>
3-[(E)-but-2-enoxy]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC=CCOC1=NOC2=C1C[NH2+]CC2.[Cl-]

>  <Isomeric SMILES>
C/C=C/COC1=NOC2=C1C[NH2+]CC2.[Cl-]

>  <InChI Std. ID>
InChI=1S/C10H14N2O2.ClH/c1-2-3-6-13-10-8-7-11-5-4-9(8)14-12-10;/h2-3,11H,4-7H2,1H3;1H/b3-2+;

>  <InChI Key>
AAKMJFSTMUYOCW-SQQVDAMQSA-N

