15654
 OpenBabel05082101102D

 15 15  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
    3.4680    0.7146    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
    2.8802    1.5236    0.0000 C   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
    4.7770   -0.2365    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
    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
    1.7472   -0.1306    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
    1.4103   -1.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15654

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiBVgSGgRIIEAikASRjRAAC8KBxCDgI2BQ4QAgIAABgAAAEAAAAgABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
5-ethenyl-4-methylthiazole

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QUAMMXIRDIIGDJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
125.02992

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
125.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.02992

>  <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  7  8
2  3  8
2  7  8
3  4  8

$$$$
