69331612
  -OEChem-05112418172D

 60 61  0     0  0  0  0  0  0999 V2000
    8.5991   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.7500    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
   11.1972   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    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
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    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    3.2500    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
    9.4651    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    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
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -4.3577    0.0000 H   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
   10.5772   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 29  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  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 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69331612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCzhmAYzxoLABACIAiVSUACCCAAlIgAIiIEObMiOJjbEtZuHOWju9hPY6ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N4O4/c1-4-16(5-2)25-22(28)26-17-8-11-20(30-18-9-6-15(23)7-10-18)19(14-17)21(27)24-12-13-29-3/h6-11,14,16H,4-5,12-13,23H2,1-3H3,(H,24,27)(H2,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
SONGAKLOPQEPJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
414.22670545

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.22670545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  17  8
15  19  8
16  17  8
16  18  8
18  20  8
19  20  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$