174766
 OpenBabel05082101102D

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -0.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -1.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -2.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -1.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   -1.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319   -2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -1.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    2.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    2.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    1.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
174766

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
345

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAAAAAADgSgmAIyBoAABACIAihSgAACCAAkIAAAiAEECMgMJjaENRqAMWAk4BEIqQeIyPCPwAADAAAYAACAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methoxy-1,1,4,4,7-pentamethyl-tetralin-6-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methoxy-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
1-methoxy-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methoxy-1,1,4,4,7-pentamethyl-tetralin-6-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O2/c1-11-9-13-14(15(19-6)12(11)10-18)17(4,5)8-7-16(13,2)3/h9-10H,7-8H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WPUPOYSDTDHCGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
260.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1C=O)OC)C(CCC2(C)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1C=O)OC)C(CCC2(C)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
13  16  8
14  15  8
15  16  8
7  13  8
7  8  8
8  14  8

$$$$
