315954
  -OEChem-05241307452D

 48 48  0     0  0  0  0  0  0999 V2000
    3.8268    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   -0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    2.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    2.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -0.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    1.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    0.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -0.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    1.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    4.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    3.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    4.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    4.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
315954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADgSgmAIyDoAABACIAqDSCAACCAAgIAAIiAEGCIgMJjKMMRqCMCAkwBEIqAfLzPDPAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-acetyl-3-[(2,5-dimethoxyphenyl)methyl]-4-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-3-[(2,5-dimethoxyphenyl)methyl]-4-oxopentanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 3-acetyl-3-[(2,5-dimethoxyphenyl)methyl]-4-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[(2,5-dimethoxyphenyl)methyl]-3-ethanoyl-4-oxidanylidene-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-3-(2,5-dimethoxybenzyl)-4-keto-valeric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O6/c1-6-24-17(21)11-18(12(2)19,13(3)20)10-14-9-15(22-4)7-8-16(14)23-5/h7-9H,6,10-11H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
HNAUWLGQQUEUJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
336.157288

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
336.37956

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC(CC1=C(C=CC(=C1)OC)OC)(C(=O)C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC(CC1=C(C=CC(=C1)OC)OC)(C(=O)C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.157288

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  17  8
14  19  8
17  18  8
18  20  8
19  20  8

$$$$