68279883
  -OEChem-05072406582D

 20 20  0     0  0  0  0  0  0999 V2000
    6.3301   -1.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
68279883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAUAAAADAiBGAgwwIBQQACBAiRCQwCCAAAgAgAoiAAAdIoIYCKAkJGAIABggIAIyAcQgAAOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-fluoro-6-nitro-2-vinyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethenyl-3-fluoro-6-nitroaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethenyl-3-fluoro-6-nitroaniline

> <PUBCHEM_IUPAC_NAME>
2-ethenyl-3-fluoro-6-nitroaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethenyl-3-fluoranyl-6-nitro-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-fluoro-6-nitro-2-vinyl-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7FN2O2/c1-2-5-6(9)3-4-7(8(5)10)11(12)13/h2-4H,1,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
JALHVFPSIVBCQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
182.04915563

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=C(C=CC(=C1N)[N+](=O)[O-])F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=C(C=CC(=C1N)[N+](=O)[O-])F

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.04915563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$