61614560
  -OEChem-04242414022D

 26 26  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
61614560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADAiBGAAywIAQQACBAiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-2-nitro-4-[(<I>E</I>)-2-nitroprop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME>
1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2-nitro-4-[(E)-2-nitroprop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10N2O4/c1-7-3-4-9(5-8(2)11(13)14)6-10(7)12(15)16/h3-6H,1-2H3/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
ZEXUHICIZHQZCZ-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
222.06405680

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
222.20

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

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

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.06405680

> <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>
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>
11  12  8
7  10  8
7  11  8
8  12  8
8  9  8
9  10  8

$$$$