9454704
  -OEChem-04262400132D

 35 37  0     0  0  0  0  0  0999 V2000
   10.7404    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    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
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    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
    2.0000    0.2500    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
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    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
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9454704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgAEAAAADAyhmAMwzoAQRACJAqTSSwKCCAAkIgAoiAFG7ModJjqEtZ+iMaJmwBEO6cea7LzOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl] 2-nitrobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitrobenzoic acid [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] 2-nitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nitrobenzoic acid [2-(1,3-benzodioxol-5-yl)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO7/c18-13(10-5-6-14-15(7-10)24-9-23-14)8-22-16(19)11-3-1-2-4-12(11)17(20)21/h1-7H,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
QGXLYLLERAUJPO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
329.05355169

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
329.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C(=O)COC(=O)C3=CC=CC=C3[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C(=O)COC(=O)C3=CC=CC=C3[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.05355169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
10  13  8
11  14  8
13  14  8
18  19  8
18  21  8
19  22  8
21  23  8
22  24  8
23  24  8
9  11  8
9  12  8

$$$$