24805857
  -OEChem-05211320222D

 34 35  0     0  0  0  0  0  0999 V2000
    8.0901    2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692   -0.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -1.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575   -0.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471   -2.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24805857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuYeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5-hydroxy-2-oxo-4-propyl-chromen-7-yl) prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-propenoic acid (5-hydroxy-2-oxo-4-propyl-1-benzopyran-7-yl) ester

> <PUBCHEM_IUPAC_NAME>
(5-hydroxy-2-oxo-4-propylchromen-7-yl) prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-oxidanyl-2-oxidanylidene-4-propyl-chromen-7-yl) prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid (5-hydroxy-2-keto-4-propyl-chromen-7-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O5/c1-3-5-9-6-14(18)20-12-8-10(19-13(17)4-2)7-11(16)15(9)12/h4,6-8,16H,2-3,5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RSWJLDGAVZEHPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
274.084124

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
274.26866

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.084124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  17  8
10  13  8
11  15  8
12  17  8
13  16  8
15  16  8
6  12  8
6  8  8
8  10  8
8  11  8

$$$$