61361
 OpenBabel05082101102D

 28 29  0  0  1  0  0  0  0  0999 V2000
    5.2619   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    2.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    1.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    3.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61361

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADBSgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeKyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butyl-3H-isobenzofuran-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-butyl-3H-isobenzofuran-1-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-butyl-3<I>H</I>-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_NAME>
3-butyl-3H-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butyl-3H-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-butylphthalide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HJXMNVQARNZTEE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
190.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C2=CC=CC=C2C(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1C2=CC=CC=C2C(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
10  13  8
11  14  8
13  14  8
3  4  3
5  10  8
5  7  8
7  11  8

$$$$
