68758
  -OEChem-04262402592D

 28 29  0     1  0  0  0  0  0999 V2000
    3.4782   -3.5483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.9462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    2.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    3.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQACAAADQTF2gS+j5IIFgisAjD3TAAC+KBxKjhIyA0eKIgMJjKENRqIcCAkwBEIqAeIyPCOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-thiazol-2-yloxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-thiazolyloxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-thiazol-2-yloxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11NO3S/c1-8(11(14)15)9-2-4-10(5-3-9)16-12-13-6-7-17-12/h2-8H,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
RXZTWBVFHQLTBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
249.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
249.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)OC2=NC=CS2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)OC2=NC=CS2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.04596439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  15  8
1  16  8
10  13  8
11  12  8
11  13  8
16  17  8
5  15  8
5  17  8
6  8  3
7  10  8
7  9  8
9  12  8

$$$$