2001062
  -OEChem-05062406012D

 33 35  0     0  0  0  0  0  0999 V2000
    8.1424   -0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2205   -0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624   -2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4284   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    0.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -1.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976   -2.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948   -1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2001062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgBwAAAGgAAAAAADASgmAIyDoAABECIAqjSiAICCAAkIAAIiAFGCMgMJzaENR6CO2Cl4BUIqYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2Z)-2-(2-furylmethylene)-3-oxo-benzofuran-6-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(2Z)-2-(2-furanylmethylidene)-3-oxo-6-benzofuranyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>Z</I>)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] propanoate

> <PUBCHEM_IUPAC_NAME>
[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2Z)-2-(furan-2-ylmethylidene)-3-oxidanylidene-1-benzofuran-6-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(2Z)-2-(2-furfurylidene)-3-keto-coumaran-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O5/c1-2-15(17)20-11-5-6-12-13(9-11)21-14(16(12)18)8-10-4-3-7-19-10/h3-9H,2H2,1H3/b14-8-

> <PUBCHEM_IUPAC_INCHIKEY>
MKNWMFNXCVCFLZ-ZSOIEALJSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
284.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=CO3)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=CO3)/O2

> <PUBCHEM_CACTVS_TPSA>
65.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  8
11  13  8
12  13  8
15  18  8
18  19  8
19  21  8
3  15  8
3  21  8
6  11  8
6  7  8
7  10  8

$$$$