5284344
  -OEChem-04252412142D

 19 18  0     1  0  0  0  0  0999 V2000
    3.4030    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  8  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  3  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5284344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAYCAAACCjhgAYACABABgCIAACWSAAACAAAAAAAAIGAAAASAAQAAAABQAABMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-[(2S)-2-amino-2-carboxy-ethoxy]-2-diazonio-ethenolate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-[(2S)-2-amino-2-carboxyethoxy]-2-diazonioethenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-[(2<I>S</I>)-2-amino-2-carboxyethoxy]-2-diazonioethenolate

> <PUBCHEM_IUPAC_NAME>
(E)-1-[(2S)-2-amino-2-carboxyethoxy]-2-diazonioethenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-2-diazonio-ethenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-[(2S)-2-amino-2-carboxy-ethoxy]-2-diazonio-ethenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H-,9,10,11)/b4-1+/t3-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGNGYMCLFWQVGX-AGFFZDDWSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
173.04365571

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
173.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)OC(=C[N+]#N)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)O/C(=C/[N+]#N)/[O-]

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.04365571

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8  5  6

$$$$