168014
  -OEChem-05092419342D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0000    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  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>
168014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAACASg0AIyB4AABAKAACBCAHBCCEAgIAAIiBgGCIgMJiKEMRqAMCAkwBEIqAeAQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-methoxybenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzenesulfonic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-methoxybenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-methoxybenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-methoxybenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxybenzenesulfonic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O4S/c1-3-13-14(10,11)9-6-4-8(12-2)5-7-9/h4-7H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LPOCJNUBBCMEGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
216.04563003

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
216.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOS(=O)(=O)C1=CC=C(C=C1)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOS(=O)(=O)C1=CC=C(C=C1)OC

> <PUBCHEM_CACTVS_TPSA>
61

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.04563003

> <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>
6  7  8
6  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$