73456809
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.9680   -0.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.3910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7770   -0.0819    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1590   -0.0819    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9360   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    0.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -0.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    0.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -1.4980    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  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73456809

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAQAAAAADQjFQASCAAIAAAggAQAgBAAAAABAABAAAAAwAAAAAAIggAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-4-methyl-2-sec-butyl-2,5-dihydrothiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butan-2-yl-5-ethyl-4-methyl-2,5-dihydrothiazole

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-4-methyl-2-sec-butyl-3-thiazoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7,9-10H,5-6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LHYBTGKZFCNGHT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
185.123821

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H19NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
185.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(=NC(S1)C(C)CC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(=NC(S1)C(C)CC)C

>  <PUBCHEM_CACTVS_TPSA>
37.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.123821

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  9  3
5  8  3

$$$$
