2450
 OpenBabel05082101102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.7690   -1.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    1.0860    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 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  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 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
2450

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
107

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgBECAABiAihgAIAAAAQQgABAAAAAwAAAAAAAAAgAAAAAAACEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-2-nitro-propane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-2-nitropropane-1,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromo-2-nitropropane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
2-bromo-2-nitropropane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-2-nitro-propane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-2-nitro-propane-1,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
LVDKZNITIUWNER-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
198.94802

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6BrNO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.99

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CO)([N+](=O)[O-])Br)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CO)([N+](=O)[O-])Br)O

>  <PUBCHEM_CACTVS_TPSA>
86.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.94802

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
