2236
  -OEChem-04242405142D

 36 39  0     0  0  0  0  0  0999 V2000
    2.5836    0.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    3.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   -0.9235    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7925    0.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586    0.0122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3958    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    2.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -3.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180   -1.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -3.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -3.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -4.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -3.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    3.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 36  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjBVAAAHgAECAAADAyBmAMyzsAQRgCJAiTSSwCCCAAkIgAoiAEG7ModJjKEtZugcSJkwBEO+Yf+/P3O6AADQAAaQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-methoxy-6-nitro-5-naphtho[2,1-g][1,3]benzodioxolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-methoxy-6-nitro-naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BBFQZRXNYIEMAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
341.05355169

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
341.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.05355169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
10  15  8
11  13  8
11  19  8
12  16  8
13  17  8
13  20  8
14  17  8
15  18  8
16  18  8
19  22  8
20  23  8
22  23  8
9  10  8
9  11  8
9  12  8

$$$$