
 PKR-A

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.1570    0.9481   -2.8390 C   0  0  0  0  0
    2.7745    1.9282   -1.7279 C   0  0  0  0  0
    1.3522    2.4418   -1.9708 C   0  0  0  0  0
    2.8680    1.3027   -0.3201 C   0  0  0  0  0
    4.2217    0.8724    0.0456 N   0  0  0  0  0
    4.5211   -0.5551   -0.0974 C   0  0  0  0  0
    4.2095   -1.4164    1.1087 C   0  0  0  0  0
    3.6559   -0.9131    2.2954 C   0  0  0  0  0
    3.5365   -1.7260    3.4236 C   0  0  0  0  0
    3.8928   -3.0729    3.3566 C   0  0  0  0  0
    4.3539   -3.6110    2.1589 C   0  0  0  0  0
    4.5306   -2.7835    1.0482 C   0  0  0  0  0
    3.7549   -3.9292    4.4149 O   0  0  0  0  0
    4.6229   -3.5660    5.4898 C   0  0  0  0  0
    4.0247   -2.4699    6.3609 C   0  0  0  0  0
    3.9657   -1.1404    5.6225 C   0  0  0  0  0
    3.0181   -1.1542    4.5541 O   0  0  0  0  0
    5.1257    1.8348    0.5192 C   0  0  0  0  0
    4.7872    3.0172    0.6152 O   0  0  0  0  0
    6.5823    1.3788    0.8450 C   0  0  0  0  0
    7.5276    2.5414    1.2668 C   0  0  0  0  0
    7.4738    2.9163    2.7025 N   0  0  0  0  0
    7.5398    1.7039    3.5354 C   0  0  0  0  0
    6.4934    0.6830    3.0976 C   0  0  0  0  0
    6.7148    0.2759    1.7437 O   0  0  0  0  0
    8.5675    3.8281    3.0850 C   0  0  0  0  0
    8.6059    5.1230    2.3058 C   0  0  0  0  0
    9.7218    5.4416    1.5184 C   0  0  0  0  0
    9.7594    6.6342    0.7936 C   0  0  0  0  0
    8.6837    7.5184    0.8541 C   0  0  0  0  0
    7.5715    7.2135    1.6354 C   0  0  0  0  0
    7.5312    6.0208    2.3592 C   0  0  0  0  0
    4.2093    0.6580   -2.7648 H   0  0  0  0  0
    3.0162    1.4031   -3.8251 H   0  0  0  0  0
    2.5445    0.0412   -2.7977 H   0  0  0  0  0
    3.4580    2.7846   -1.7878 H   0  0  0  0  0
    1.2688    2.9080   -2.9582 H   0  0  0  0  0
    1.0758    3.1922   -1.2232 H   0  0  0  0  0
    0.6225    1.6263   -1.9204 H   0  0  0  0  0
    2.1859    0.4484   -0.2315 H   0  0  0  0  0
    2.5374    2.0411    0.4210 H   0  0  0  0  0
    5.5782   -0.6748   -0.3521 H   0  0  0  0  0
    3.9504   -0.9407   -0.9498 H   0  0  0  0  0
    3.3615    0.1294    2.3746 H   0  0  0  0  0
    4.6009   -4.6670    2.0978 H   0  0  0  0  0
    4.9369   -3.2112    0.1335 H   0  0  0  0  0
    4.7502   -4.4674    6.1011 H   0  0  0  0  0
    5.6232   -3.2976    5.1237 H   0  0  0  0  0
    4.6367   -2.3529    7.2612 H   0  0  0  0  0
    3.0117   -2.7597    6.6617 H   0  0  0  0  0
    4.9569   -0.8302    5.2717 H   0  0  0  0  0
    3.6337   -0.3655    6.3213 H   0  0  0  0  0
    6.9723    1.0267   -0.1194 H   0  0  0  0  0
    7.3203    3.4152    0.6393 H   0  0  0  0  0
    8.5518    2.2137    1.0398 H   0  0  0  0  0
    8.5340    1.2438    3.4593 H   0  0  0  0  0
    7.3645    1.9628    4.5863 H   0  0  0  0  0
    6.5776   -0.2127    3.7202 H   0  0  0  0  0
    5.4809    1.0832    3.2165 H   0  0  0  0  0
    9.5369    3.3187    2.9953 H   0  0  0  0  0
    8.4619    4.0960    4.1444 H   0  0  0  0  0
   10.5658    4.7611    1.4580 H   0  0  0  0  0
   10.6246    6.8698    0.1807 H   0  0  0  0  0
    8.7103    8.4446    0.2866 H   0  0  0  0  0
    6.7284    7.8984    1.6758 H   0  0  0  0  0
    6.6513    5.7806    2.9517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
PKR-A

>  <PubChem CID>
16122905

>  <Formula>
C26H34N2O4

>  <Molecular Weight>
438.568000

>  <IUPAC Name>
4-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CN(CC1=CC2=C(C=C1)OCCCO2)C(=O)C3CN(CCO3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)CN(CC1=CC2=C(C=C1)OCCCO2)C(=O)C3CN(CCO3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H34N2O4/c1-20(2)16-28(18-22-9-10-23-24(15-22)31-13-6-12-30-23)26(29)25-19-27(11-14-32-25)17-21-7-4-3-5-8-21/h3-5,7-10,15,20,25H,6,11-14,16-19H2,1-2H3

>  <InChI Key>
KQQGCZSZDMHKOX-UHFFFAOYSA-N

