3059
  -OEChem-04252400332D

 26 27  0     0  0  0  0  0  0999 V2000
    6.8671    0.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  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  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADASAmAgwDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImYeIyPCOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HUPFGZXOMWLGNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
250.04415044

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8F2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.04415044

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  15  8
12  16  8
13  14  8
15  17  8
16  17  8
6  8  8
6  9  8
7  11  8
7  12  8
8  10  8
9  14  8

$$$$