16745542
  -OEChem-05072415262D

 49 51  0     1  0  0  0  0  0999 V2000
    5.0388    0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -1.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    1.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    0.0987    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9049   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1670    1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0350    1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -1.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    0.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -1.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -1.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    2.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577    2.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    2.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    2.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577   -1.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062    0.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033    0.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637    2.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667    2.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    0.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731    0.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAgQAAAAAAAAACAAAAAGgAAAAAADUSggAICCAAABACIAqDSCAIACAAgIAAACAFAAEgIABIIAQQCAAAEwAAIgYOIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-butyl-7-methyl-6,8-dioxo-isochromen-7-yl) cyclopentanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
cyclopentanecarboxylic acid (3-butyl-7-methyl-6,8-dioxo-2-benzopyran-7-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate

> <PUBCHEM_IUPAC_NAME>
(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-butyl-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] cyclopentanecarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopentanecarboxylic acid (3-butyl-6,8-diketo-7-methyl-isochromen-7-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O5/c1-3-4-9-15-10-14-11-17(21)20(2,18(22)16(14)12-24-15)25-19(23)13-7-5-6-8-13/h10-13H,3-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFLRUMRQZKFKRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
344.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  15  3

$$$$