522877
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.1592    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  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
522877

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiBVgACgRIIEAikAQRgRAAA8KBBCDgAGBQwQAAAAABgAAAEAAAAAADgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4,5-dimethylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-4,5-dimethyl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-4,5-dimethyl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-4,5-dimethyl-1,3-thiazole

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BVOKJOZBJOWZNJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
141.061221

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
141.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC(=C(S1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC(=C(S1)C)C

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.061221

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  3  8
2  6  8
5  6  8

$$$$
