5547949
  -OEChem-05132408382D

 33 34  0     0  0  0  0  0  0999 V2000
    3.0000    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.8700    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 13  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5547949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQEAAAADAyB0AAyAYAQAAKoA6ByAHBCAEAgAAAIiBkwANgIICKAERCAIAAggAAIiYcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-(2,3-dimethyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
benzenesulfonic acid [(Z)-(2,3-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-(2,3-dimethyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzenesulfonic acid [(Z)-(4-keto-2,3-dimethyl-cyclohexa-2,5-dien-1-ylidene)amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO4S/c1-10-11(2)14(16)9-8-13(10)15-19-20(17,18)12-6-4-3-5-7-12/h3-9H,1-2H3/b15-13-

> <PUBCHEM_IUPAC_INCHIKEY>
HBNYMWXXUGEESV-SQFISAMPSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
291.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
291.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C=CC1=NOS(=O)(=O)C2=CC=CC=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=C(C(=O)C=C/C1=N/OS(=O)(=O)C2=CC=CC=C2)C

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$