40380
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.9680   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
40380

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
74.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiBVgSGgRIIEAikAQRhRAAA8KBxCDgAWBQ4QAgAIAJggAAEAAAgAABISAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-4-methylthiazole

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XPQULTFBJPGINB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
127.04557

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
127.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N=CS1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N=CS1)C

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.04557

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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  4  8
1  8  8
2  5  8
2  8  8
4  5  8

$$$$
