11437140
  -OEChem-06302402112D

 37 38  0     0  0  0  0  0  0999 V2000
    3.4030    0.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3399   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3399    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846    1.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755   -1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415   -1.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043   -0.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043    0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415    0.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    1.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  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
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11437140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgQQQAAADESA2AACB4AABAKAAgBAAHBCCBAgIAAAiBAECIgMJiKEMBqCOCCkwBEIqAeAwPAOwIADgAAcAACBAAcAADgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,4,6,7-pentamethyl-3H-benzofuran-5-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,4,6,7-pentamethyl-3H-benzofuran-5-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,4,6,7-pentamethyl-3<I>H</I>-1-benzofuran-5-sulfonamide

> <PUBCHEM_IUPAC_NAME>
2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,4,6,7-pentamethylcoumaran-5-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19NO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3,(H2,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
GFKBZBDWCHNYFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
269.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
269.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)N)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
11  15  8
12  15  8
8  10  8
8  9  8
9  11  8

$$$$
