104620
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -0.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -2.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -1.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -1.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104620

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
105

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAyBlgAChBIIFECoAYVwVAQAiCALYCAAGAG1QAAGABBEgCAPCCCEBADQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dimethyl-2-propyl-oxazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-dimethyl-2-propyloxazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dimethyl-2-propyl-1,3-oxazole

>  <PUBCHEM_IUPAC_NAME>
4,5-dimethyl-2-propyl-1,3-oxazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethyl-2-propyl-1,3-oxazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dimethyl-2-propyl-oxazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SDRFPOFMNGISHT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
139.099714

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
139.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NC(=C(O1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NC(=C(O1)C)C

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.099714

>  <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  5  8
1  6  8
2  5  8
2  7  8
6  7  8

$$$$
