70401744
  -OEChem-05042413002D

 40 41  0     0  0  0  0  0  0999 V2000
    5.1350    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  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 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70401744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJiaMMRqCcCAl4BEIuQeA4CwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-methoxyphenyl)methoxy-phenyl-methylene]propanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-methoxyphenyl)methoxy-phenylmethylidene]propanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-methoxyphenyl)methoxy-phenylmethylidene]propanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[(4-methoxyphenyl)methoxy-phenylmethylidene]propanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methoxyphenyl)methoxy-phenyl-methylidene]propanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[p-anisyloxy(phenyl)methylene]malonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O6/c1-23-14-9-7-12(8-10-14)11-24-16(13-5-3-2-4-6-13)15(17(19)20)18(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
HNTKFPNUHXTFAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
328.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
328.3

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

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

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  17  8
10  18  8
11  14  8
12  15  8
13  14  8
13  15  8
17  19  8
18  20  8
19  21  8
20  21  8
7  11  8
7  12  8

$$$$