57392836
  -OEChem-04252416512D

 57 60  0     0  0  0  0  0  0999 V2000
    2.8660   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 56  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57392836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAHgAQCAAADATBmAYyDoLABgCIAiHSGACCCAAkIAAIiIEODMgMJjKEtRuGeSjmxhGIuYeY3PLOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-methoxy-3-[[[oxo-(4-phenoxyphenyl)methyl]amino]methyl]phenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-methoxy-3-[[(4-phenoxyphenyl)carbonylamino]methyl]phenyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H23NO5/c1-33-26-15-12-21(20-6-5-7-22(16-20)28(31)32)17-23(26)18-29-27(30)19-10-13-25(14-11-19)34-24-8-3-2-4-9-24/h2-17H,18H2,1H3,(H,29,30)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
HEXFHENKHGBLSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
453.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C28H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CC(=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CC(=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
84.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.15762283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  14  8
12  15  8
12  16  8
13  14  8
15  18  8
16  20  8
18  21  8
19  22  8
19  23  8
20  21  8
22  25  8
23  26  8
24  25  8
24  26  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
7  10  8
7  11  8
8  10  8
8  13  8

$$$$