93596
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.6270    1.3582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -2.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  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  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93596

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
95.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiBVgSGgRIIEAikAQRhRAAA8KBxCDgAWBQ4QAgAIAJgkACEAAAggABICAMQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-butyl-5-methyl-thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4-butyl-5-methylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-butyl-5-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
4-butyl-5-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-butyl-5-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-butyl-5-methyl-thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NS/c1-3-4-5-8-7(2)10-6-9-8/h6H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FOBITDGBIATDTQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
155.076871

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(SC=N1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(SC=N1)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  10  8
1  7  8
2  10  8
2  6  8
6  7  8

$$$$
