70629573
  -OEChem-05112400562D

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    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4590   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1360   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70629573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,5,5-tetramethyl-3,4-diphenyl-hexanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,5,5-tetramethyl-3,4-diphenylhexanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,5,5-tetramethyl-3,4-diphenylhexanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,2,5,5-tetramethyl-3,4-diphenylhexanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,5,5-tetramethyl-3,4-diphenyl-hexanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,5,5-tetramethyl-3,4-diphenyl-adipic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O4/c1-21(2,19(23)24)17(15-11-7-5-8-12-15)18(22(3,4)20(25)26)16-13-9-6-10-14-16/h5-14,17-18H,1-4H3,(H,23,24)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HXKKWYIRHDDBQE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
354.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  18  8
10  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  25  8
24  26  8
5  7  3
6  8  3
9  17  8
9  19  8

$$$$