70480073
  -OEChem-05142411172D

 29 29  0     0  0  0  0  0  0999 V2000
    2.8660   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.4769    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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70480073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqAMCAkwBEIqYeAwGAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-3-(2-methoxy-5-methyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(2-methoxy-5-methylphenyl)-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (Z)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-3-(2-methoxy-5-methyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(2-methoxy-5-methyl-phenyl)acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O3/c1-9-4-6-11(14-2)10(8-9)5-7-12(13)15-3/h4-8H,1-3H3/b7-5-

> <PUBCHEM_IUPAC_INCHIKEY>
LGMMYQRCYZPGFG-ALCCZGGFSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
206.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
206.24

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

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

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
4  6  8
4  7  8
5  7  8
5  8  8
6  9  8
8  9  8

$$$$