9256
 OpenBabel05082101102D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  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  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9256

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
30.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAAAADFQgSsgRIIEAikABAnRAAA8KBRCjhIQAwYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
thiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H

>  <PUBCHEM_IUPAC_INCHIKEY>
FZWLAAWBMGSTSO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
84.99862

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H3NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
85.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC=N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC=N1

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.99862

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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  3  8
1  5  8
2  4  8
2  5  8
3  4  8

$$$$
