70239306
  -OEChem-04262400022D

 43 45  0     1  0  0  0  0  0999 V2000
    6.3301    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    0.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  6  0  0  0
  6 11  1  1  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 29  1  0  0  0  0
 11 18  2  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70239306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgAACAAADRSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRCCcQAkwAEIuYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2S,3R)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl]-4-phenyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2S,3R)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl]-4-phenylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>S</I>,3<I>R</I>)-6-oxo-2-[(<I>E</I>)-prop-1-enyl]-2,3-dihydropyran-3-yl]-4-phenylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(2S,3R)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl]-4-phenylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2S,3R)-6-oxidanylidene-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl]-4-phenyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S,3R)-6-keto-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl]-4-phenyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O4/c1-2-6-19-17(11-12-20(22)25-19)18-13-15(21(23)24)9-10-16(18)14-7-4-3-5-8-14/h2-13,17,19H,1H3,(H,23,24)/b6-2+/t17-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDHMGJQYAUKYTK-BMCBWADJSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
334.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1C(C=CC(=O)O1)C2=C(C=CC(=C2)C(=O)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/[C@H]1[C@H](C=CC(=O)O1)C2=C(C=CC(=C2)C(=O)O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  15  8
12  19  8
12  20  8
13  17  8
15  17  8
19  22  8
20  23  8
22  25  8
23  25  8
5  26  6
6  11  5
7  10  8
7  8  8
8  13  8

$$$$