8362
  -OEChem-05132420052D

 41 42  0     1  0  0  0  0  0999 V2000
    4.5981    0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyHCPAAAAAAAIAAAAAAYAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid (3,3,5-trimethylcyclohexyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,3,5-trimethylcyclohexyl) 2-oxidanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid (3,3,5-trimethylcyclohexyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WSSJONWNBBTCMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
262.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
262.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8  1  3
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
6  12  3

$$$$