59459452
  -OEChem-05231304212D

 29 29  0     0  0  0  0  0  0999 V2000
    6.7871   -0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    1.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8562    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -1.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0879   -0.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4458    0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478    1.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665    0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465   -1.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278   -1.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59459452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADgDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA0oQAgAIBJgkQCEQAAEgADgQACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-tert-butylthiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-tert-butyl-5-thiazolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-tert-butylthiazol-5-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO2S/c1-10(2,3)9-11-6-7(14-9)4-5-8(12)13/h6H,4-5H2,1-3H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
PIGJGXZHYJLUPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
213.08235

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
213.2966

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC=C(S1)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC=C(S1)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.08235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  6  8
10  12  8
4  12  8
4  6  8

$$$$