69341414
  -OEChem-04242421422D

 56 57  0     0  0  0  0  0  0999 V2000
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  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 23  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 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  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>
69341414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCzBmAQzxoPABACIAiVSUACCCAAlIgAIiIEObMiMJjbEtZuGOWju9hNI6ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
LBQFCSRFAAUNCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <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)N(C)C

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

> <PUBCHEM_CACTVS_TPSA>
96.7

> <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  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$