69197976
  -OEChem-05052417072D

 42 44  0     0  0  0  0  0  0999 V2000
    4.5981    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  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
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  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
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69197976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAACAAADAzBngY+jpIIFgCoAzT3TACCiCA1ICAI2CEuTNgMJvrEtZuEcahmwBHI+ceY2fOeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-bis(4-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-bis(4-methoxyphenyl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-bis(4-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5,6-bis(4-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,6-bis(4-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-bis(4-methoxyphenyl)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO4/c1-24-16-7-3-13(4-8-16)18-11-15(20(22)23)12-21-19(18)14-5-9-17(25-2)10-6-14/h3-12H,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IOOAXZVULZCMNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
335.11575802

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C(N=CC(=C2)C(=O)O)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C(N=CC(=C2)C(=O)O)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
68.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.11575802

> <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>
10  11  8
11  16  8
12  17  8
13  18  8
14  20  8
15  21  8
17  19  8
18  19  8
20  22  8
21  22  8
5  16  8
5  7  8
6  10  8
6  7  8
8  12  8
8  13  8
9  14  8
9  15  8

$$$$