4551
  -OEChem-05062418192D

 20 22  0     0  0  0  0  0  0999 V2000
    5.2740    2.2846    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -2.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAEAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAECxAAAAHgBEAAABqAyhkAIxzoMQBACoACZieASCCAAhIgQJiAAXbKgOJiLEuZuHOCjkxBHY6heQQAAAABAAAAEAEAAAIAAAAgAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-bromo-4<I>H</I>-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

> <PUBCHEM_IUPAC_NAME>
8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-bromanyl-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
MUDRLQRJCGJJTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
267.94835

> <PUBCHEM_MOLECULAR_FORMULA>
C9H5BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
269.05

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br

> <PUBCHEM_CACTVS_TPSA>
51.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.94835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
13  15  8
14  15  8
3  12  8
3  6  8
5  12  8
5  8  8
6  8  8
7  11  8
7  9  8
9  13  8

$$$$