59330533
  -OEChem-05132409262D

 32 32  0     0  0  0  0  0  0999 V2000
    2.5369   -0.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  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  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59330533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQACAAADgSg2AIyD4AABgSIAiDSCAICCAAgIAAIiBpGCIgNJiKEMR6COCCkwBELqAeAwNAPoAAAgAAAIABAAAEAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-tert-butyl-2-sulfanyl-phenoxy)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-tert-butyl-2-mercaptophenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-<I>tert</I>-butyl-2-sulfanylphenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-tert-butyl-2-sulfanylphenoxy)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-tert-butyl-2-sulfanyl-phenoxy)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-tert-butyl-2-mercapto-phenoxy)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3S/c1-12(2,3)8-4-5-9(10(16)6-8)15-7-11(13)14/h4-6,16H,7H2,1-3H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
SCITUTQHRUGLTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
240.08201554

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
240.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=C(C=C1)OCC(=O)O)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=C(C=C1)OCC(=O)O)S

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.08201554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
6  10  8
6  11  8

$$$$