66881862
  -OEChem-05012417412D

 44 45  0     0  0  0  0  0  0999 V2000
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    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
    5.4641    0.5000    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
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    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
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    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
    5.7932   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 35  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
66881862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIyzoLQRACJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGOajm1BHI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitro-phenoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-acetamido-5-(3-methoxycarbonyl-4-nitro-phenoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-5-(3-carbomethoxy-4-nitro-phenoxy)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O8/c1-10(21)19-15-6-4-11(8-13(15)17(22)26-2)28-12-5-7-16(20(24)25)14(9-12)18(23)27-3/h4-9H,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
PZJGXJXBQHHUQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
388.09066547

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
388.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.09066547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  12  8
11  16  8
12  14  8
13  14  8
13  17  8
15  19  8
15  21  8
16  17  8
18  19  8
18  20  8
20  22  8
21  22  8

$$$$