66882003
  -OEChem-05142407492D

 42 43  0     0  0  0  0  0  0999 V2000
    6.3301   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    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
    6.3301   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  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
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    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
    5.4641   -1.5000    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
    7.1962   -1.5000    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    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    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
    4.5981    3.0000    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
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  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 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66882003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIyzoBQRACJAiTSSwCCCAAkIgAoiAEGbMoMJjqEtZuCOaDm0BEI6cf+7LzOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-amino-5-[3-(2-methoxy-2-oxo-ethyl)-4-nitro-phenoxy]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-amino-5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-amino-5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-azanyl-5-[3-(2-methoxy-2-oxidanylidene-ethyl)-4-nitro-phenoxy]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-[3-(2-keto-2-methoxy-ethyl)-4-nitro-phenoxy]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O7/c1-24-16(20)8-10-7-11(4-6-15(10)19(22)23)26-12-3-5-14(18)13(9-12)17(21)25-2/h3-7,9H,8,18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BMEINSPKDNHTEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
360.09575085

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
360.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1=C(C=CC(=C1)OC2=CC(=C(C=C2)N)C(=O)OC)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1=C(C=CC(=C1)OC2=CC(=C(C=C2)N)C(=O)OC)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.09575085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
10  14  8
11  15  8
13  14  8
13  16  8
15  16  8
17  19  8
17  21  8
18  19  8
18  20  8
20  22  8
21  22  8

$$$$