70074475
  -OEChem-05062419202D

 38 39  0     0  0  0  0  0  0999 V2000
    6.0010    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 N   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
    6.0010   -1.3100    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
    5.1350    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    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
    7.7331   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    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
    4.2690    1.6900    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
    9.4651   -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
    8.5991   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 23  1  0  0  0  0
 16 28  1  0  0  0  0
 17 24  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70074475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADQzBngY+jpIIFgCoA7T3TACCiCA3IiAI2CG+bNgMJv7MtbuEcahl4BHI6ceZ3ePeIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-methoxybenzoyl)pyridine-3-carbonyl]propanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[(4-methoxyphenyl)-oxomethyl]-3-pyridinyl]-oxomethyl]propanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-methoxybenzoyl)pyridine-3-carbonyl]propanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-methoxybenzoyl)pyridine-3-carbonyl]propanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-methoxyphenyl)carbonylpyridin-3-yl]carbonylpropanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-p-anisoylnicotinoyl)malonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO7/c1-25-10-6-4-9(5-7-10)14(19)13-11(3-2-8-18-13)15(20)12(16(21)22)17(23)24/h2-8,12H,1H3,(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
FRZJTZTWVPIZEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
343.06920175

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
343.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)C2=C(C=CC=N2)C(=O)C(C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)C2=C(C=CC=N2)C(=O)C(C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.06920175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  16  8
14  17  8
15  18  8
16  23  8
17  24  8
18  22  8
21  23  8
21  24  8
8  10  8
8  22  8
9  10  8
9  15  8

$$$$