70348733
  -OEChem-05062402342D

 41 41  0     1  0  0  0  0  0999 V2000
    7.1580    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    4.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0240    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70348733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgMNjKENRqAcSAkwBEIuYfIzPDOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acrylic acid;2-hydroxy-2-(3-methoxyphenyl)-1-phenyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone;2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone;prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone;prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxyphenyl)-2-oxidanyl-1-phenyl-ethanone;prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid;2-hydroxy-2-(3-methoxyphenyl)-1-phenyl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O3.C3H4O2/c1-18-13-9-5-8-12(10-13)15(17)14(16)11-6-3-2-4-7-11;1-2-3(4)5/h2-10,15,17H,1H3;2H,1H2,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
KYQTVLBMSQNONU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
314.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
314.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(C(=O)C2=CC=CC=C2)O.C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(C(=O)C2=CC=CC=C2)O.C=CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3
10  15  8
10  16  8
11  13  8
12  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
7  11  8
7  9  8
9  12  8

$$$$