22336876
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    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   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    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
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    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
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22336876

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyAIAABACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAkgAAIiAeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-methoxy-2-methyl-propyl)benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
(3-methoxy-2-methylpropyl)benzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3-methoxy-2-methylpropyl)benzene

>  <PUBCHEM_IUPAC_NAME>
(3-methoxy-2-methylpropyl)benzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methoxy-2-methyl-propyl)benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-methoxy-2-methyl-propyl)benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c1-10(9-12-2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YRELUSXNOZNOQI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
164.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=CC=C1)COC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=CC=C1)COC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  11  8
2  5  3
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
