65827
  -OEChem-05092423502D

 33 34  0     0  0  0  0  0  0999 V2000
    3.7320   -0.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    0.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -1.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    0.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgQAAAAADASE2ACyDoAABAKIAiDSCHBCCAAgIAAIiAEGCMgMJyKEMRqCOiClwBUIqQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,4-dimethyl-2-oxo-chromen-7-yl) ethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
ethanesulfonic acid (3,4-dimethyl-2-oxo-1-benzopyran-7-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate

> <PUBCHEM_IUPAC_NAME>
(3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,4-dimethyl-2-oxidanylidene-chromen-7-yl) ethanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanesulfonic acid (2-keto-3,4-dimethyl-chromen-7-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CHDGAVDQRSPBTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
282.05619472

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
282.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.05619472

> <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>
10  16  8
11  13  8
11  14  8
12  14  8
2  16  8
2  9  8
7  12  8
7  8  8
7  9  8
8  10  8
9  13  8

$$$$