3092
  -OEChem-05072405522D

 23 23  0     0  0  0  0  0  0999 V2000
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  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
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAiBmAAywIBQQACJAiVSUwCCAAAkAgAgiAEAZMoIIDKA1dGAIQBggAAIyYcciICOiAAAQAQSAAAQAACACCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3,5-dinitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3,5-dinitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3,5-dinitrobenzamide

> <PUBCHEM_IUPAC_NAME>
2-methyl-3,5-dinitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3,5-dinitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3,5-dinitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

> <PUBCHEM_IUPAC_INCHIKEY>
ZEFNOZRLAWVAQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
225.03857033

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
225.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.03857033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
11  14  8
12  13  8
13  14  8
9  10  8
9  11  8

$$$$