11367306
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    6.8324   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4734    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329   -0.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    0.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    1.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3340   -1.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  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 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11367306

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAACAAADgCgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwPAPwAACAAAQAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dimethylindan-2-yl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2,5-dimethyl-1,3-dihydroinden-2-yl)methanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dimethyl-1,3-dihydroinden-2-yl)methanol

>  <PUBCHEM_IUPAC_NAME>
(2,5-dimethyl-1,3-dihydroinden-2-yl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,5-dimethyl-1,3-dihydroinden-2-yl)methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,5-dimethylindan-2-yl)methanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O/c1-9-3-4-10-6-12(2,8-13)7-11(10)5-9/h3-5,13H,6-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UWSPWQQZFOSTHS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
176.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(CC(C2)(C)CO)C=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(CC(C2)(C)CO)C=C1

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  12  8
11  12  8
2  8  3
5  6  8
5  9  8
6  10  8
9  11  8

$$$$
