63020139
  -OEChem-04262421422D

 26 26  0     0  0  0  0  0  0999 V2000
    6.6582   -1.2976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    1.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -1.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -1.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -0.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    0.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -1.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079   -1.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098   -0.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  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 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADgDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQACYEQINAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-3-(2-methylthiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-(2-methyl-5-thiazolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-(2-methylthiazol-5-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2S/c1-6-10-5-7(13-6)4-9(2,3)8(11)12/h5H,4H2,1-3H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
UWYDMXXDDUTEDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
199.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
199.27

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  12  8
1  9  8
4  11  8
4  12  8
9  11  8

$$$$