567305
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.6974    0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    0.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
567305

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
75.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiFVgSmgRIIEAikAQRjRAAA8KBxCjgAQBQ4IAgAIAIgkQCEAAAAgAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-butylthiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4-butylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-butyl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
4-butyl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-butyl-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-butylthiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NS/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FXVDDYOQIPLCAV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
141.061221

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
141.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CSC=N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CSC=N1

>  <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  8  8
1  9  8
2  6  8
2  9  8
6  8  8

$$$$
