5735038
  -OEChem-05082411572D

 41 43  0     0  0  0  0  0  0999 V2000
    8.7788   -3.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  2  0  0  0  0
  5 22  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5735038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAGgBAAAABrASgmAIyDoAABECIAqjSiAICCAAkIAQIiAFGCOgNJjaENR6CO2Ck4BEKq5eI7qiOQBAAEAAIAACAIAAgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-bromo-2-[(E)-3-(p-tolyl)prop-2-enoyl]phenyl] furan-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-furancarboxylic acid [4-bromo-2-[(E)-3-(4-methylphenyl)-1-oxoprop-2-enyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-bromo-2-[(<I>E</I>)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[4-bromo-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-bromanyl-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-2-carboxylic acid [4-bromo-2-[(E)-3-(p-tolyl)acryloyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15BrO4/c1-14-4-6-15(7-5-14)8-10-18(23)17-13-16(22)9-11-19(17)26-21(24)20-3-2-12-25-20/h2-13H,1H3/b10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
HTNFEIWELRNDAT-CSKARUKUSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
410.01537

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C=CC(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.01537

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  19  8
12  15  8
13  16  8
18  20  8
19  20  8
23  24  8
24  25  8
25  26  8
3  23  8
3  26  8
6  11  8
6  8  8
7  12  8
7  13  8
8  18  8
9  15  8
9  16  8

$$$$