61976
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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>
61976

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
78.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAAAADBwgYuhRIIFAikABAnRAQA+KBRSDhAQAwbAAAGAAAAAAABAAAAAACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methoxy-2-methyl-thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methoxy-2-methylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methoxy-2-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
5-methoxy-2-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methoxy-2-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methoxy-2-methyl-thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KNHWRHAKUZHDQP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
129.024835

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H7NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
129.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(S1)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(S1)OC

>  <PUBCHEM_CACTVS_TPSA>
50.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.024835

>  <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  5  8
3  4  8
3  6  8
5  6  8

$$$$
