63020487
  -OEChem-05142401382D

 38 38  0     1  0  0  0  0  0999 V2000
    6.6582   -0.1008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    1.4380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.8471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4858    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    1.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    2.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    3.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -2.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -3.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    1.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.4117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079   -0.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    0.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 35  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADgDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGY2YIPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2-[(2-methylthiazol-5-yl)methyl]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2-[(2-methyl-5-thiazolyl)methyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2-[(2-methylthiazol-5-yl)methyl]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO2S/c1-4-6-7-13(5-2,12(15)16)8-11-9-14-10(3)17-11/h9H,4-8H2,1-3H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KSSULEXOGUSVRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
255.12930009

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
255.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)(CC1=CN=C(S1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)(CC1=CN=C(S1)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.12930009

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
1  16  8
12  15  8
4  15  8
4  16  8
5  8  3

$$$$