6294228
  -OEChem-05241304022D

 29 30  0     0  0  0  0  0  0999 V2000
    2.0000   -1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    0.3041    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3141    2.0267    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
    8.9073    1.1131    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    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
    6.4347    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    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
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    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
    5.9739   -0.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -0.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6294228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOQAEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwIUAAAADAaBmCgxjIBQRECpAqPyewSCCAAsJwAoiAGmbtoOJrKFt5uLOSDkwBEI7Ye82SCOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-[amino-(5-nitro-2-furyl)methylene]amino] 2-chloro-6-fluoro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-6-fluorobenzoic acid [(E)-[amino-(5-nitro-2-furanyl)methylidene]amino] ester

> <PUBCHEM_IUPAC_NAME>
[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 2-chloro-6-fluorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-[azanyl-(5-nitrofuran-2-yl)methylidene]amino] 2-chloranyl-6-fluoranyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-6-fluoro-benzoic acid [(E)-[amino-(5-nitro-2-furyl)methylene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7ClFN3O5/c13-6-2-1-3-7(14)10(6)12(18)22-16-11(15)8-4-5-9(21-8)17(19)20/h1-5H,(H2,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
BKYQNWGAFUPKHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
327.005826

> <PUBCHEM_MOLECULAR_FORMULA>
C12H7ClFN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
327.652483

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Cl)C(=O)ON=C(C2=CC=C(O2)[N+](=O)[O-])N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Cl)C(=O)O/N=C(\C2=CC=C(O2)[N+](=O)[O-])/N)F

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.005826

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  17  8
12  18  8
13  15  8
14  15  8
17  19  8
18  20  8
19  21  8
20  21  8
3  11  8
3  14  8

$$$$