62725
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.0852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -0.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -1.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62725

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
83

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAADQDFQgSugRIIEAikABAnRAAA8KBRCjhIQAw4IAAAAAAggAAEAAAAAACgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutylthiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylpropyl)thiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylpropyl)-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
2-(2-methylpropyl)-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylpropyl)-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutylthiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CMPVUVUNJQERIT-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>
CC(C)CC1=NC=CS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NC=CS1

>  <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  7  8
1  8  8
2  7  8
2  9  8
8  9  8

$$$$
