520888
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -1.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    0.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520888

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAyB1gACgRIIEAisAYRwRAAA8KBlCDgAGBUwQEgAIBpggAAEAYAgAADoSUIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dimethylthiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dimethyl-5-thiazolyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dimethylthiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BLQOKWQUTLNKON-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
155.040485

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.22

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

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

>  <PUBCHEM_CACTVS_TPSA>
58.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.040485

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

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

$$$$
