518856
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.9680   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166   -0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -0.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    0.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.5844    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  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 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
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518856

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
105

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiBVgACgRIIEAikAQRgRAAA8KBhCDgAGBQwQAgAIAJggAAEAAAgAADoSAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-diethyl-4-methyl-thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-diethyl-4-methylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-diethyl-4-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
2,5-diethyl-4-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-diethyl-4-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-diethyl-4-methyl-thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NS/c1-4-7-6(3)9-8(5-2)10-7/h4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AEVBKBWVXISVBJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
155.076871

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H13NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.26

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

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

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.076871

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  5  8
2  6  8
3  5  8

$$$$
