52984115
  -OEChem-04252408002D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000   -2.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52984115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAACAAADAzBng4+jpIIFgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuEcahmwBHI+ceY2eOeIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3-fluoro-4-methoxy-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3-fluoro-4-methoxyphenyl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(3-fluoro-4-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-(3-fluoro-4-methoxyphenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(3-fluoranyl-4-methoxy-phenyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-fluoro-4-methoxy-phenyl)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10FNO3/c1-18-12-5-3-8(6-10(12)14)11-4-2-9(7-15-11)13(16)17/h2-7H,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
OUEFVMRCAHWQLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
247.06447134

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10FNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC=C(C=C2)C(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC=C(C=C2)C(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.06447134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
10  13  8
11  14  8
14  15  8
15  16  8
5  16  8
5  7  8
6  8  8
6  9  8
7  11  8
8  12  8
9  13  8

$$$$