575451
 OpenBabel05082101102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -0.9902    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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
575451

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
59.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAAAADFQgaugRIIFAikABAnRAAA8KBRCjhIQAwYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxythiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxythiazole

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxythiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5NOS/c1-6-4-5-2-3-7-4/h2-3H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MJJRDTKNLLMJDJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
115.009185

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H5NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
115.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC=CS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC=CS1

>  <PUBCHEM_CACTVS_TPSA>
50.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.009185

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
