44461573
  -OEChem-05042415592D

 30 32  0     0  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  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 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44461573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADAyBmAgwwILAAACIAqRSQACCAAAlAgAIiAGAZMgIIDLAlbGEIQhgkADIyccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2,3,4-tris(fluoranyl)phenyl]amino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,3,4-trifluoroanilino)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H8F3NO2/c17-10-5-6-11(15(19)14(10)18)20-12-7-13(21)8-3-1-2-4-9(8)16(12)22/h1-7,20H

> <PUBCHEM_IUPAC_INCHIKEY>
RCPMMBMERYWRPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
303.05071298

> <PUBCHEM_MOLECULAR_FORMULA>
C16H8F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=C(C(=C(C=C3)F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=C(C(=C(C=C3)F)F)F

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.05071298

> <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>
13  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
7  14  8
7  9  8
9  15  8

$$$$