25237240
  -OEChem-05072416552D

 42 44  0     0  0  0  0  0  0999 V2000
    5.4641    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065    0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 N   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
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    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   -1.5600    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
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9400    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
    9.7942   -1.0600    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
   12.1901   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.4400    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
    3.1120    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510   -0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510    0.3547    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  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgQYQAAADATB2AcyD4ACBAKgAjBjAHBCCBAgIAAIiBAmiJgdJqKEMRqgMCIkwBEOqAeAwFAOMAADAAAEQABgAAYAAAiAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-2,4,6-trimethyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trimethylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trimethylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trimethylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trimethyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,6-trimethyl-N-[(E)-piperonylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O4S/c1-11-6-12(2)17(13(3)7-11)24(20,21)19-18-9-14-4-5-15-16(8-14)23-10-22-15/h4-9,19H,10H2,1-3H3/b18-9+

> <PUBCHEM_IUPAC_INCHIKEY>
FJAWSWCMNNIROU-GIJQJNRQSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
346.09872823

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)C)S(=O)(=O)NN=CC2=CC3=C(C=C2)OCO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C)S(=O)(=O)N/N=C/C2=CC3=C(C=C2)OCO3)C

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.09872823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  13  8
11  12  8
11  13  8
17  19  8
17  20  8
18  20  8
18  21  8
19  22  8
21  22  8
8  10  8
8  9  8
9  12  8

$$$$