644527
  -OEChem-04262406572D

 31 33  0     0  0  0  0  0  0999 V2000
    8.8600   -1.6760    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    1.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    1.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgBQAAABrAyBngAyxrLIFECoA6VyVASCiCAvYiQImCG3bPgOJrLE9fuPPSjk1BHY65e8yCCOAEAAAAQAkAAAgAAACAEgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11BrN2O2/c1-9(19)17-10-6-7-14-13(8-10)18-15(20-14)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
OADDHNXPPJJDIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
330.00039

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11BrN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3Br

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.00039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
12  13  8
14  16  8
15  17  8
16  18  8
17  18  8
2  7  8
2  8  8
4  6  8
4  8  8
6  10  8
6  7  8
7  12  8
9  10  8
9  13  8

$$$$