70874582
  -OEChem-05052403002D

 54 55  0     1  0  0  0  0  0999 V2000
    2.1340    3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -3.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 51  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70874582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADwSAmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqAcCAkwBEIqAeIyPCPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4,4-dimethyl-1-cyclohexenyl)-4-(4-methoxyphenyl)-2,2-dimethylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-20(2)12-10-16(11-13-20)18(14-21(3,4)19(22)23)15-6-8-17(24-5)9-7-15/h6-10,18H,11-14H2,1-5H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XAVKOCGMKUVRCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
330.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(=CC1)C(CC(C)(C)C(=O)O)C2=CC=C(C=C2)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC(=CC1)C(CC(C)(C)C(=O)O)C2=CC=C(C=C2)OC)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
15  19  8
15  20  8
19  21  8
20  22  8
21  23  8
22  23  8
7  10  3

$$$$