56642990
  -OEChem-05042421042D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000   -2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADAyBmBAwBoBABACIAqRSQAACCAAkIAAIiAGGCMgMJjKEtRuAMSAkwBEIqceZyeCOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[4-(trifluoromethyloxy)phenyl]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-[4-(trifluoromethoxy)phenyl]-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H10F3NO3/c18-17(19,20)24-10-7-5-9(6-8-10)13-14(21)16(23)12-4-2-1-3-11(12)15(13)22/h1-8H,21H2

> <PUBCHEM_IUPAC_INCHIKEY>
KVNYWMBORWPXAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
333.06127767

> <PUBCHEM_MOLECULAR_FORMULA>
C17H10F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
333.26

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

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

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.06127767

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  16  8
13  17  8
13  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
9  10  8
9  15  8

$$$$