70542198
  -OEChem-04262420432D

 42 43  0     0  0  0  0  0  0999 V2000
    4.2690   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  2  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70542198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJzaGNRqCcWAl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-[(5-benzoyl-4-hydroxy-2-methoxy-phenyl)methoxy]-4-oxo-but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methoxy]-4-oxo-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-4-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-[[2-methoxy-4-oxidanyl-5-(phenylcarbonyl)phenyl]methoxy]-4-oxidanylidene-but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-(5-benzoyl-4-hydroxy-2-methoxy-benzyl)oxy-4-keto-but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O7/c1-25-16-10-15(20)14(19(24)12-5-3-2-4-6-12)9-13(16)11-26-18(23)8-7-17(21)22/h2-10,20H,11H2,1H3,(H,21,22)/b8-7-

> <PUBCHEM_IUPAC_INCHIKEY>
CQHSYKUNIYEKCM-FPLPWBNLSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
356.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1COC(=O)C=CC(=O)O)C(=O)C2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1COC(=O)/C=C\C(=O)O)C(=O)C2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  14  8
12  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
8  10  8
8  11  8
9  10  8
9  12  8

$$$$