69332192
  -OEChem-05132417262D

 56 57  0     0  0  0  0  0  0999 V2000
    8.5991   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7 28  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69332192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCzBmAQzxoLABACIAiVSUACCCAAlIgAIiIEObMiMJjbEtZuGOWju9hPI6ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-aminophenoxy)-N-ethyl-5-(1-ethylpropylcarbamoylamino)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-aminophenoxy)-N-ethyl-5-[[oxo-(pentan-3-ylamino)methyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-aminophenoxy)-<I>N</I>-ethyl-5-(pentan-3-ylcarbamoylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
2-(4-aminophenoxy)-N-ethyl-5-(pentan-3-ylcarbamoylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-azanylphenoxy)-N-ethyl-5-(pentan-3-ylcarbamoylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-aminophenoxy)-N-ethyl-5-(1-ethylpropylcarbamoylamino)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N4O3/c1-4-15(5-2)24-21(27)25-16-9-12-19(18(13-16)20(26)23-6-3)28-17-10-7-14(22)8-11-17/h7-13,15H,4-6,22H2,1-3H3,(H,23,26)(H2,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LNTSDSFMXGTCQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
384.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)NCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)NCC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
14  18  8
15  16  8
15  17  8
17  19  8
18  19  8
21  23  8
21  24  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$