6435504
  -OEChem-04192409362D

 53 54  0     0  0  0  0  0  0999 V2000
    7.3301    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -5.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -6.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -6.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -5.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -3.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 53  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCPQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>E</I>,3<I>E</I>,5<I>E</I>)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)/b9-5+,15-10+,17-7+

> <PUBCHEM_IUPAC_INCHIKEY>
YRNAHKPMDMVFMV-GMICYETFSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
336.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC2=CC=C(C=C2)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC=C(C=C2)C(=O)O)/C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8

$$$$