70699519
  -OEChem-05132416152D

 39 40  0     1  0  0  0  0  0999 V2000
    3.7320    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkwAAIiAeIyPCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-tert-butyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-tert-butyl-5-phenyl-1-cyclohexa-2,4-dienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>tert</I>-butyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-tert-butyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-tert-butyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tert-butyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20O2/c1-16(2,3)17(15(18)19)11-7-10-14(12-17)13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NMRFJVDVLNGMSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
256.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
256.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1(CC(=CC=C1)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1(CC(=CC=C1)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  11  3

$$$$