127995
  -OEChem-05072423202D

 24 23  0     0  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
127995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAMCAAADQjBgAQCCAAQAgCKAATSSAAAAAAAAgAgAACAAEACBAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-carboxyvinylimino-isobutyl-oxido-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
1-carboxyethenylimino-(2-methylpropyl)-oxidoammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-carboxyethenylimino-(2-methylpropyl)-oxidoazanium

> <PUBCHEM_IUPAC_NAME>
1-carboxyethenylimino-(2-methylpropyl)-oxidoazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl-oxidanidyl-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)imino-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-carboxyvinylimino-isobutyl-oxido-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N2O3/c1-5(2)4-9(12)8-6(3)7(10)11/h5H,3-4H2,1-2H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
DTXMRELKPKEPSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
172.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
172.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C[N+](=NC(=C)C(=O)O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[N+](=NC(=C)C(=O)O)[O-]

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

$$$$