67230383
  -OEChem-05062417522D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5981    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
67230383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIUAAAADAqBmCgywILQQACJAiVSUwCCAAAlBwAoiAEAZsoIIDLBl5GEIQhglADIyYcciICOiABAQAAQAAAQAICAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-3-fluoro-phenyl)-2-methyl-5-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-3-fluorophenyl)-2-methyl-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chloro-3-fluorophenyl)-2-methyl-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-3-fluorophenyl)-2-methyl-5-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-3-fluoranyl-phenyl)-2-methyl-5-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chloro-3-fluoro-phenyl)-2-methyl-5-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10ClFN2O3/c1-8-2-4-10(18(20)21)7-11(8)14(19)17-9-3-5-12(15)13(16)6-9/h2-7H,1H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
RBYBDPCBODKBNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
308.0363980

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10ClFN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
308.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=CC(=C(C=C2)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=CC(=C(C=C2)Cl)F

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.0363980

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
12  15  8
13  15  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
8  10  8
8  9  8
9  12  8

$$$$