104513
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.4897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -0.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -2.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -1.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -0.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700   -1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -2.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -2.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104513

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAADQiBVgACgRIIEAikAQRgRAAA8KBBCDgAGBQwQAAAAABggAAEAAAAAADgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutyl-4,5-dimethyl-thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-dimethyl-2-(2-methylpropyl)thiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutyl-4,5-dimethyl-thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NSVPHVLZAKJSGV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
169.092521

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H15NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
169.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)CC(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)CC(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.092521

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  8  8
2  5  8
2  9  8
8  9  8

$$$$
