28500
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2619   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    2.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    2.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    2.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  8  2  0  0  0  0
  4  6  2  3  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28500

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
243

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADASAmAAyCIAABACIAiDSCAACCAAkIAAIiAEACMgIJjKANRiCMQAkwAEIqYeKyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-propylideneisobenzofuran-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-propylidene-1-isobenzofuranone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-propylidene-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_NAME>
3-propylidene-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-propylidene-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-propylidenephthalide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NGSZDVVHIGAMOJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
174.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=C1C2=CC=CC=C2C(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=C1C2=CC=CC=C2C(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
10  12  8
11  12  8
3  5  8
3  8  8
4  6  1
5  10  8
8  11  8

$$$$
