63020138
  -OEChem-04252410042D

 29 29  0     1  0  0  0  0  0999 V2000
    6.7871   -1.1280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.1801    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4918    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    1.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    1.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512    1.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -1.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   -1.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  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 12  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADQDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGYEQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO2S/c1-6(2)9(10(12)13)4-8-5-11-7(3)14-8/h5-6,9H,4H2,1-3H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
LPWJAEAPJWAORX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
213.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
213.30

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.08234989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  10  8
1  13  8
10  12  8
4  12  8
4  13  8
5  7  3

$$$$