70506
 OpenBabel05082101102D

 23 24  0  0  1  0  0  0  0  0999 V2000
    4.9889    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619   -0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    0.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    1.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70506

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADBSgmAIyAIAABACAAiBCAAACAAAgAAAIiAAACIgIJiKAMRiAMAAkwAEIqAeAwKAOgAAAAAAQAAAAAAAAACAAAIAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methoxyindane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-2,3-dihydro-1H-indene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methoxy-2,3-dihydro-1<I>H</I>-indene

>  <PUBCHEM_IUPAC_NAME>
1-methoxy-2,3-dihydro-1H-indene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-2,3-dihydro-1H-indene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methoxyindane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OOXOWBLOFXAPBK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
148.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1CCC2=CC=CC=C12

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1CCC2=CC=CC=C12

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2  1  3
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
