14704575
  -OEChem-06192203032D

 46 49  0     1  0  0  0  0  0999 V2000
    7.2622    2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -2.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -3.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -3.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -4.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    3.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383    3.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  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 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14704575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjBQAAAGgAACAAADQSAmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdJiKGMRqgcCMkwBEPuAeAwPAOoAABAAAQQADAAAYAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzodioxol-5-yl)-7-methoxy-2,3-dimethyl-tetralin-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_NAME>
8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzodioxol-5-yl)-7-methoxy-2,3-dimethyl-tetralin-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O4/c1-11-6-14-8-18(22-3)16(21)9-15(14)20(12(11)2)13-4-5-17-19(7-13)24-10-23-17/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
TVALHGLZOXCNTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
326.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC(=C(C=C2C(C1C)C3=CC4=C(C=C3)OCO4)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC(=C(C=C2C(C1C)C3=CC4=C(C=C3)OCO4)O)OC

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  15  8
12  16  8
12  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
20  22  8
21  22  8
5  11  3
6  13  3
7  12  3
9  10  8
9  14  8

$$$$
