21459061
  -OEChem-05132411222D

 30 31  0     0  0  0  0  0  0999 V2000
    8.9282    3.2220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    3.5880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.8560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  3  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21459061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAACAAADASBmBAwBoAAAgCYBqBSAAAiAAAkIAAIiAEGiMgJpjKCFRKAcQEkwBEJmY+KzPDOYAADAAAIQADAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxy-5-[oxo-[4-(trifluoromethyl)phenyl]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(oxidanyl)-5-[4-(trifluoromethyl)phenyl]carbonyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H8F3NO3/c16-15(17,18)11-3-1-8(2-4-11)13(21)9-5-10(7-19)14(22)12(20)6-9/h1-6,20,22H

> <PUBCHEM_IUPAC_INCHIKEY>
LDISPOFKOIMMLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
307.04562760

> <PUBCHEM_MOLECULAR_FORMULA>
C15H8F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
307.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)C2=CC(=C(C(=C2)O)O)C#N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)C2=CC(=C(C(=C2)O)O)C#N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.04562760

> <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>
11  14  8
11  15  8
12  14  8
13  15  8
16  18  8
17  19  8
18  20  8
19  20  8
8  12  8
8  13  8
9  16  8
9  17  8

$$$$