7225
 OpenBabel05082101102D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6783    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  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>
7225

>  <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>
AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAAAAAACAyBlgAyxrIIFECoAaVyVASCiCAvYiAImCG3bNgOJrLEtbuPOSjkxBHY6YeYSAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1,3-benzoxazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1,3-benzoxazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1,3-benzoxazole

>  <PUBCHEM_IUPAC_NAME>
2-methyl-1,3-benzoxazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1,3-benzoxazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1,3-benzoxazole

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

>  <PUBCHEM_IUPAC_INCHIKEY>
DQSHFKPKFISSNM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
133.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2O1

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.052764

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

$$$$
