2736960
  -OEChem-09031505312D

 27 27  0     0  0  0  0  0  0999 V2000
    3.7320    2.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2736960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQACAAADACA2ACyCYAAAgqIAiDSCHBCAAAgCBAIiBkAAIgIIDKgERCAYAAkgAAIiAeIyKCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methylsulfonylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylsulfonylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-methylsulfonylphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylsulfonylphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-mesylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
ZZZBVBATZOAPQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
228.04563

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
228.26488

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.04563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
6  10  8
6  9  8
8  11  8
8  12  8
9  11  8

$$$$