69908947
  -OEChem-04262417292D

 28 30  0     0  0  0  0  0  0999 V2000
    4.7320   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69908947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAGAAAAAAAAAAwQAAAAAAAAAABAAAAGgAAAAAADQSAmAAwCIAABACIAiDSCAACCAAgIAAIiAAAAMgIJCKAMRCCMAAkgAAIqQcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-cyclopropyl-4-phenyl-pyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-cyclopropyl-4-phenyl-2-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-cyclopropyl-4-phenylpyran-2-one

> <PUBCHEM_IUPAC_NAME>
6-cyclopropyl-4-phenylpyran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-cyclopropyl-4-phenyl-pyran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-cyclopropyl-4-phenyl-pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O2/c15-14-9-12(10-4-2-1-3-5-10)8-13(16-14)11-6-7-11/h1-5,8-9,11H,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
LXNHGDLWMOQOTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
212.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=CC(=CC(=O)O2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=CC(=CC(=O)O2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.083729621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  9  8
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
6  7  8
7  8  8
8  10  8
9  10  8

$$$$