4939649
  -OEChem-06201308442D

 48 50  0     0  0  0  0  0  0999 V2000
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 N   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
    5.4641    6.5000    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
    4.5981    5.0000    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
    4.5981    4.0000    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
    6.3301    7.0000    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
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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
    2.8660   -2.0000    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
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    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
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.3100    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
    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
    6.6401    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4939649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAYAAAADAyhmAIyxoLABACKAiVSUAKCCAAhIgAIiABGbIgOJiLEsZ+HOCjk1BHY6AeQwIAOIACAAAAAAABAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethylphenoxy)-N-(4-phenylazophenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethylphenoxy)-N-(4-phenyldiazenylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-ethylphenoxy)-N-(4-phenyldiazenylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethylphenoxy)-N-(4-phenyldiazenylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-ethylphenoxy)-N-(4-phenylazophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O2/c1-2-17-8-14-21(15-9-17)27-16-22(26)23-18-10-12-20(13-11-18)25-24-19-6-4-3-5-7-19/h3-15H,2,16H2,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ITUKSVWDMBJRSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
359.163377

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.42104

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.163377

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  10  8
6  9  8
8  11  8
8  12  8
9  11  8

$$$$