70612986
  -OEChem-05251310132D

 44 45  0     1  0  0  0  0  0999 V2000
    4.5000    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  3  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70612986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethyl-2,5-diphenyl-3-hexenedioic acid

> <PUBCHEM_IUPAC_NAME>
2,3-dimethyl-2,5-diphenylhex-3-enedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O4/c1-14(13-17(18(21)22)15-9-5-3-6-10-15)20(2,19(23)24)16-11-7-4-8-12-16/h3-13,17H,1-2H3,(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KHXFNBFMUFEOBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
324.136159

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
324.3704

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.136159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
14  18  8
15  19  8
15  20  8
17  21  8
18  21  8
19  22  8
20  23  8
22  24  8
23  24  8
5  8  3
6  9  1
7  13  8
7  14  8
10  9  3

$$$$