2763387
  -OEChem-05231312562D

 35 36  0     0  0  0  0  0  0999 V2000
    6.3301   -0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2763387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAADACE2ACyCYAAAgiIAiDSCAACAAAkCBAIiBkACMgIJjKgFRCAcQAkwAEomYeIyOCOwAACAAAUAACAAAQAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2,5-dimethylphenyl)methylsulfanyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,5-dimethylphenyl)methylthio]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2,5-dimethylphenyl)methylsulfanyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2,5-dimethylphenyl)methylsulfanyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,5-dimethylbenzyl)thio]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O2S/c1-11-7-8-12(2)13(9-11)10-19-15-6-4-3-5-14(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
XSXLFKFXQJHDJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
272.087101

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
272.36204

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)CSC2=CC=CC=C2C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)CSC2=CC=CC=C2C(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.087101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  5  8
4  7  8
5  9  8
7  8  8
8  10  8
9  10  8

$$$$