56074635
  -OEChem-05072413192D

 41 42  0     0  0  0  0  0  0999 V2000
    5.4641   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 23  1  0  0  0  0
  3 25  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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
56074635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIyzoLQRACJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuEMahm1BHI6cf+yLCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-methoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methoxy-2-[[2-(2-nitrophenyl)-1-oxoethyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-methoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-methoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-methoxy-2-[2-(2-nitrophenyl)ethanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O6/c1-24-12-7-8-14(13(10-12)17(21)25-2)18-16(20)9-11-5-3-4-6-15(11)19(22)23/h3-8,10H,9H2,1-2H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OPCFVZKCJTZXAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
344.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)NC(=O)CC2=CC=CC=C2[N+](=O)[O-])C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)NC(=O)CC2=CC=CC=C2[N+](=O)[O-])C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.10083623

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

$$$$