63019962
  -OEChem-05142423262D

 32 32  0     1  0  0  0  0  0999 V2000
    6.7871   -1.6170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -0.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.6691    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4918    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    0.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    1.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    2.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    2.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    0.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    0.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   -1.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -0.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  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  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  2  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>
63019962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADQDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGYkUIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO2S/c1-7(2)4-9(11(13)14)5-10-6-12-8(3)15-10/h6-7,9H,4-5H2,1-3H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
HQKZGZPKHLENLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
227.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
227.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(S1)CC(CC(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(S1)CC(CC(C)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  12  8
1  14  8
12  13  8
4  13  8
4  14  8
5  8  3

$$$$