1807
  -OEChem-05032420302D

 16 16  0     0  0  0  0  0  0999 V2000
    2.3660    1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
1807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAEAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgBEAAABiAihgAMACAAQRAABAAAAAwAAAAAAAAAgAAAAAAASAAAAAAAhAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-5-nitro-1,3-dioxane

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-5-nitro-1,3-dioxane

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-5-nitro-1,3-dioxane

> <PUBCHEM_IUPAC_NAME>
5-bromo-5-nitro-1,3-dioxane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-5-nitro-1,3-dioxane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-5-nitro-1,3-dioxane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2

> <PUBCHEM_IUPAC_INCHIKEY>
XVBRCOKDZVQYAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
210.94802

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6BrNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
212.00

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(COCO1)([N+](=O)[O-])Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(COCO1)([N+](=O)[O-])Br

> <PUBCHEM_CACTVS_TPSA>
64.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.94802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$