16721055
  -OEChem-05132405212D

 59 61  0     0  0  0  0  0  0999 V2000
    2.8660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    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
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -3.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -2.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 27  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 54  1  0  0  0  0
  8 26  1  0  0  0  0
  8 55  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16721055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEgBAAAAHgAcAAAADgzBmAcyzoByRACJAqVWUwCCCAAkIgIyqIEG7ModJjqE9ZugMaJmwBkO6ce63FHPIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(3,5-ditert-butyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-benzodioxole-5-carbohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-6-nitro-1,3-benzodioxole-5-carbohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(3,5-di<I>tert</I>-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-benzodioxole-5-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-benzodioxole-5-carbohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(3,5-ditert-butyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-benzodioxole-5-carbohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[(3,5-ditert-butyl-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-benzodioxole-5-carbohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,24H,12H2,1-6H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YLCSFBMOLIJBHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
441.18998559

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=CNNC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C=C(C1=O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=CNNC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C=C(C1=O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.18998559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
25  28  8
25  30  8
27  29  8
27  30  8
28  31  8
29  31  8

$$$$