85073
 OpenBabel05082101102D

 20 20  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
    5.0032    0.7694    0.0000 N   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
    2.7431   -0.4907    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
    5.3122   -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
    2.0000    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -0.8724    0.0000 H   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
    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
    7.4213   -0.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85073

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
85

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACADBUgQugRIIEAikABBnRAAA8KBxCDhAUAw4QAgAIABggQAEAAAAAADgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-diethylthiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-diethylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-diethyl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
2,5-diethyl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-diethyl-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-diethylthiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PATFUZGQWONVOC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
141.061221

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
141.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CN=C(S1)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CN=C(S1)CC

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.061221

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  6  8
2  6  8
2  7  8
3  7  8

$$$$
