63020488
  -OEChem-05042406392D

 32 32  0     0  0  0  0  0  0999 V2000
    6.6582   -0.9479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    0.5909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -1.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -1.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    0.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -1.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -2.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    2.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    1.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -1.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079   -0.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098   -0.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  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  9  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADgDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGYEQIPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO2S/c1-4-11(5-2,10(13)14)6-9-7-12-8(3)15-9/h7H,4-6H2,1-3H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WICQTPBIPYSBFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
227.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
227.33

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  10  8
1  14  8
10  13  8
4  13  8
4  14  8

$$$$