21188973
  -OEChem-05052410152D

 17 18  0     0  0  0  0  0  0999 V2000
    5.5443   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 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
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21188973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAEAAAADATBmgQ+htAQAACpArB3QgCCAAAkIAAomCEmTNoIJrqAlZOAMYBmwBkIyceYyGCOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-1,2-benzoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-1,2-benzoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-1,2-benzoxazole

> <PUBCHEM_IUPAC_NAME>
5-methyl-1,2-benzoxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-1,2-benzoxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylindoxazene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)5-9-10-8/h2-5H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AINBEIXHMHVGML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
133.052763847

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
133.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)ON=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)ON=C2

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.052763847

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  5  8
2  9  8
3  5  8
3  6  8
3  9  8
4  6  8
4  7  8
5  8  8
7  8  8

$$$$