63020316
  -OEChem-04252400042D

 32 32  0     1  0  0  0  0  0999 V2000
    6.6582   -0.5529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    0.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.3950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4858   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    0.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -1.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -2.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -2.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079   -0.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    0.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  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 10  1  0  0  0  0
  6  9  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  2  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>
63020316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADgDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGYkQIPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PCWQFBBSLDUVCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
227.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
227.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)(CC1=CN=C(S1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)(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>
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  11  8
1  14  8
11  13  8
4  13  8
4  14  8
5  8  3

$$$$