54723149
  -OEChem-04242421382D

 33 35  0     0  0  0  0  0  0999 V2000
   10.7282    1.7673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54723149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGwAACAAADASAmAgwDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJzKENRqCeyClwBEIuYeLyLCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(4-fluorophenyl)-2-oxo-ethyl]-4-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(4-fluorophenyl)-2-keto-ethyl]-4-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
NXIMFUGLQXJZBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
298.06413699

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
298.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC(=O)C3=CC=C(C=C3)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC(=O)C3=CC=C(C=C3)F)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.06413699

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
13  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
2  10  8
2  12  8
20  22  8
21  22  8
6  12  8
6  9  8
8  10  8
8  14  8
8  9  8

$$$$