16737473
  -OEChem-05102408412D

 34 34  0     0  0  0  0  0  0999 V2000
    2.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  3  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16737473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABADIEqBSAAgCCAAgIAAAiAAGiIgNJyKEMBqAMCIlwBUKqAfA4LwOoQABCAAYQABCAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4,6-trimethoxy-2-methyl-phenyl)but-3-yn-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4,6-trimethoxy-2-methylphenyl)-3-butyn-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4,6-trimethoxy-2-methylphenyl)but-3-yn-2-one

> <PUBCHEM_IUPAC_NAME>
4-(3,4,6-trimethoxy-2-methylphenyl)but-3-yn-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4,6-trimethoxy-2-methyl-phenyl)but-3-yn-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4,6-trimethoxy-2-methyl-phenyl)but-3-yn-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O4/c1-9(15)6-7-11-10(2)14(18-5)13(17-4)8-12(11)16-3/h8H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKGSJDIGQRJKDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
248.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
248.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=O)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$