1287749
  -OEChem-04252400262D

 48 50  0     0  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5000    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
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 N   0  3  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    0.5000    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
    3.7320    3.5000    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   -3.5000    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
    7.1962   -0.5000    0.0000 C   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    1.0000    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
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    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
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    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
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5826    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
    7.7331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 41  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
1287749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAUAAAADAyhmAIyxoLQRACJAqVSUwKCCAAlIgAoiAFGbMoMJjLEtZ+GOSjm1BnI6Yee+L+OAAABQgAAAAAAAAKEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[2-(3-methoxyphenyl)-2-oxo-ethoxy]phenyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[2-(3-methoxyphenyl)-2-oxidanylidene-ethoxy]phenyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[2-keto-2-(3-methoxyphenyl)ethoxy]phenyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O6/c1-29-19-9-3-5-15(12-19)21(25)14-30-20-10-4-7-17(13-20)23-22(26)16-6-2-8-18(11-16)24(27)28/h2-13H,14H2,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
AHQFAZSZCZGVNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
406.11648630

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)COC2=CC=CC(=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)COC2=CC=CC(=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.11648630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
12  20  8
12  21  8
14  22  8
14  24  8
16  19  8
18  19  8
20  23  8
21  26  8
22  25  8
23  27  8
24  28  8
25  29  8
26  27  8
28  29  8
9  11  8
9  16  8

$$$$