5362564
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.3910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.0819    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511   -0.0819    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7281   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    0.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -0.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -2.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -1.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -1.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362564

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAQAAAAADQjFQASCAAIAAAggAQAgBAAAAABAABAAAAAwAAAAAAAggAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dimethyl-2-sec-butyl-2,5-dihydrothiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butan-2-yl-4,5-dimethyl-2,5-dihydrothiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-butan-2-yl-4,5-dimethyl-2,5-dihydro-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
2-butan-2-yl-4,5-dimethyl-2,5-dihydro-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butan-2-yl-4,5-dimethyl-2,5-dihydro-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dimethyl-2-sec-butyl-3-thiazoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FLBOQJFNAYJWIA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
171.108171

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H17NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1N=C(C(S1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1N=C(C(S1)C)C

>  <PUBCHEM_CACTVS_TPSA>
37.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.108171

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
4  2  3
3  8  3
5  9  3

$$$$
