642887
 OpenBabel05082101102D

 22 23  0  0  1  0  0  0  0  0999 V2000
    5.5443   -1.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    0.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642887

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADQSAmAAyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqCOiCkwBEIqAeKyPCOwAABAAAIAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3,6-dimethyl-3H-benzofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3,6-dimethyl-3H-benzofuran-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3,6-dimethyl-3<I>H</I>-1-benzofuran-2-one

>  <PUBCHEM_IUPAC_NAME>
(3S)-3,6-dimethyl-3H-1-benzofuran-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3,6-dimethyl-3H-1-benzofuran-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3,6-dimethylcoumaran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,7H,1-2H3/t7-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JSJKAEKKWQOCEZ-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
162.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C(C=C(C=C2)C)OC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C2=C(C=C(C=C2)C)OC1=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
10  11  8
3  7  6
4  5  8
4  8  8
5  9  8
8  11  8
9  10  8

$$$$
