71067360
  -OEChem-04192411122D

 28 29  0     0  0  0  0  0  0999 V2000
    5.1350   -3.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71067360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQO4AABCAAIAADAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(fluoromethyl)-3-hydroxy-phenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(fluoromethyl)-3-hydroxyphenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(fluoromethyl)-3-hydroxyphenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
4-[4-(fluoromethyl)-3-hydroxyphenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(fluoranylmethyl)-3-oxidanyl-phenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(fluoromethyl)-3-hydroxy-phenyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11FO3/c14-7-9-2-1-8(5-12(9)16)11-4-3-10(15)6-13(11)17/h1-6,15-17H,7H2

> <PUBCHEM_IUPAC_INCHIKEY>
ICRRXPHMFQQFCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
234.06922237

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11FO3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.22

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

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

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.06922237

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  14  8
13  15  8
14  17  8
15  17  8
5  8  8
5  9  8
6  12  8
6  13  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$