9653891
  -OEChem-05072407492D

 34 35  0     0  0  0  0  0  0999 V2000
    2.8660   -5.0709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    5.0709    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8744    3.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.0928    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    4.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    0.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    1.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
9653891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwAcAAAADADBmww/sJd+UACpAjN3dwASgC0xEqA7yAC4MJqIaKKAGTCQIAAomIKIiCcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(4-fluorophenyl)methyleneamino]-2-(2-methyl-5-nitro-imidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitro-1-imidazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitro-imidazol-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-(4-fluorobenzylidene)amino]-2-(2-methyl-5-nitro-imidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12FN5O3/c1-9-15-7-13(19(21)22)18(9)8-12(20)17-16-6-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,17,20)/b16-6+

> <PUBCHEM_IUPAC_INCHIKEY>
PNEFGUCHAQDJGS-OMCISZLKSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
305.09241742

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
305.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(N1CC(=O)NN=CC2=CC=C(C=C2)F)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(N1CC(=O)N/N=C/C2=CC=C(C=C2)F)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.09241742

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  11  8
5  12  8
6  11  8
6  13  8

$$$$