5353788
  -OEChem-05052411252D

 31 32  0     0  0  0  0  0  0999 V2000
    3.4499    4.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -0.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.9694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4499    2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.3965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2589    0.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    3.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    3.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    3.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    4.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    4.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    3.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -4.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -4.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -4.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -4.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5353788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAMAAAAAADhggYujBIABACrABE3VAQQBAAC0gAQAACLMAASQAAAAAADAAAACACUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)methanimidate

> <PUBCHEM_IUPAC_CAS_NAME>
(1E)-1-ethoxy-N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]methanimidate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>)-1-ethoxy-<I>N</I>-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate

> <PUBCHEM_IUPAC_NAME>
(1E)-1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E)-1-ethoxy-N-(3-morpholin-4-yl-1,2,3-oxadiazol-3-ium-5-yl)methanimidate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)formimidate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XLFWDASMENKTKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
242.10150494

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
242.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO/C(=N/C1=C[N+](=NO1)N2CCOCC2)/[O-]

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.10150494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
2  14  8
2  7  8
6  13  8
6  7  8

$$$$