70645952
  -OEChem-04162411142D

 41 42  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70645952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASgmAIyDoAABACIAqDSCAACCAAkIAAIiAEGCMgMJjaENRqCOyCl4BEIqYeIyICOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(E)-3-oxo-3-phenyl-prop-1-enyl]phenyl] 3-methoxypropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxypropanoic acid [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>E</I>)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-methoxypropanoate

> <PUBCHEM_IUPAC_NAME>
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-methoxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(E)-3-oxidanylidene-3-phenyl-prop-1-enyl]phenyl] 3-methoxypropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxypropionic acid [4-[(E)-3-keto-3-phenyl-prop-1-enyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O4/c1-22-14-13-19(21)23-17-10-7-15(8-11-17)9-12-18(20)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
BUJUDWWIQCUKQO-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
310.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCC(=O)OC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCC(=O)OC1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  8  8
5  9  8
6  10  8
6  11  8
8  10  8
9  11  8

$$$$