69710968
  -OEChem-04252423462D

 63 65  0     1  0  0  0  0  0999 V2000
    3.7320   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3 31  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  0  0  0  0
  7 32  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 25  2  0  0  0  0
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 21 22  1  0  0  0  0
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 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
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 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69710968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADCzhmAYyBoLABACIAiFSEACCCAAkIAAIiIGODMgMZjKEtTuWOSjk1hGIqYeYyMCO4AACAAAQAADAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[[2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenyl-acetyl]amino]methyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[2-[[2-(4-ethoxyphenyl)-1-oxoethyl]amino]-1-oxo-2-phenylethyl]amino]methyl]-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[[2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenylacetyl]amino]methyl]-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-[[[2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenylacetyl]amino]methyl]-2-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[[2-[2-(4-ethoxyphenyl)ethanoylamino]-2-phenyl-ethanoyl]amino]methyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-[[[2-phenyl-2-[(2-p-phenetylacetyl)amino]acetyl]amino]methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N3O4/c1-3-34-22-12-9-19(10-13-22)16-24(31)30-25(21-7-5-4-6-8-21)27(33)29-17-20-11-14-23(26(28)32)18(2)15-20/h4-15,25H,3,16-17H2,1-2H3,(H2,28,32)(H,29,33)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
VGEFRKGXZPIAAP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
459.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
459.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)CC(=O)NC(C2=CC=CC=C2)C(=O)NCC3=CC(=C(C=C3)C(=O)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)CC(=O)NC(C2=CC=CC=C2)C(=O)NCC3=CC(=C(C=C3)C(=O)N)C

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  15  8
12  20  8
15  18  8
16  23  8
17  24  8
18  21  8
19  25  8
19  26  8
20  22  8
21  22  8
23  28  8
24  28  8
25  29  8
26  30  8
29  31  8
30  31  8
8  10  3
9  16  8
9  17  8

$$$$