66882954
  -OEChem-05132418292D

 47 48  0     0  0  0  0  0  0999 V2000
    7.1962   -0.2500    0.0000 O   0  0  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
    5.4641   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    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
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    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
    6.8671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.2869    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 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  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 12  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 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 30  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 31  1  0  0  0  0
 17 32  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 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 23 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  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
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
66882954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyhmAIyzoLQRACJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGOajm1BHI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O8/c1-4-28-19(24)14-9-12(5-7-16(14)20-11(2)22)29-13-6-8-17(21(25)26)15(10-13)18(23)27-3/h5-10H,4H2,1-3H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NWIDMDSQKJDFPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
402.10631554

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

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

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

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.10631554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  8
12  16  8
13  14  8
13  17  8
15  19  8
15  21  8
16  17  8
18  19  8
18  20  8
20  23  8
21  23  8

$$$$