27440
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2601    0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -0.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.0803    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  4  2  0  0  0  0
  2  5  1  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
  5  7  2  0  0  0  0
  5  8  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27440

>  <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>
AAADccBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiFVgCigRIIEAikAQRiRAAA8KBBCjgAABQwIAAAAAAgAQAEAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4-methylthiazole

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
VGRVKVGGUPOCMT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
127.04557

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
127.21

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC(=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  7  8
2  4  8
2  5  8
5  7  8

$$$$
