2566
  -OEChem-05112420122D

 31 32  0     0  0  0  0  0  0999 V2000
    5.5443    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    2.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    0.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    1.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADESAmAQyDoLABACIAiBCGAACCAAgIAAIiIAOiIkNJiKEMRqKOiKkwhEKqAeA4PwOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2-dimethyl-3H-benzofuran-7-yl) N-methylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-methylcarbamic acid (2,2-dimethyl-3H-benzofuran-7-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,2-dimethyl-3<I>H</I>-1-benzofuran-7-yl) <I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic acid (2,2-dimethylcoumaran-7-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
DUEPRVBVGDRKAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
221.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
221.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  13  8
12  14  8
13  14  8
7  11  8
7  8  8
8  12  8

$$$$