574811
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.9630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -0.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -0.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    0.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618    1.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    1.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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>
574811

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAADQDBUgQugRIIEAikABBnRAAA8KBRCDhAUAw4QAAAAABggQAEAAAAAADgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutyl-5-methyl-thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(2-methylpropyl)thiazole

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutyl-5-methyl-thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NS/c1-6(2)4-8-9-5-7(3)10-8/h5-6H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SOWKBUUNEGNLMS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
155.076871

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(S1)CC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(S1)CC(C)C

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.076871

>  <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  7  8
1  8  8
2  7  8
2  9  8
8  9  8

$$$$
