194174
  -OEChem-04292400422D

 38 40  0     0  0  0  0  0  0999 V2000
    4.8717   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -0.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -2.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -2.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    1.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    1.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -2.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -3.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    3.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    4.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    3.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABAAAAGgAACAAADhSgmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGCIgMNyKGMRqAcCAlwBUIuAeA4PwPoAABCAAYAABAAAIQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6'-methoxyspiro[cyclohexane-4,3'-indane]-1,4'-diol

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1',4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxyspiro[1,2-dihydroindene-3,4&apos;-cyclohexane]-1&apos;,4-diol

> <PUBCHEM_IUPAC_NAME>
6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1',4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1',4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6'-methoxyspiro[cyclohexane-4,3'-indane]-1,4'-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,11,16-17H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZFFYHYZOCYEEPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C(=C1)O)C3(CCC(CC3)O)CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C(=C1)O)C3(CCC(CC3)O)CC2

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
14  16  8
15  17  8
16  17  8
8  13  8
8  14  8

$$$$
