
 CHEMBL2172455

 64 63  0  0  0  0  0  0  0  0999 V2000
   14.1745    1.2770   -6.3778 C   0  0  0  0  0
   12.9675    1.4015   -5.4615 C   0  0  0  0  0
   12.6889    2.8595   -5.0988 C   0  0  0  0  0
   11.4752    2.9836   -4.1758 C   0  0  0  0  0
   11.1956    4.4458   -3.8271 C   0  0  0  0  0
    9.9849    4.5853   -2.9027 C   0  0  0  0  0
    9.7307    6.0506   -2.5621 C   0  0  0  0  0
    8.5876    6.2075   -1.5828 C   0  0  0  0  0
    7.4304    6.3741   -1.9651 O   0  0  0  0  0
    8.8372    6.1367   -0.2435 N   0  0  0  0  0
   10.1120    5.9475    0.4313 C   0  0  0  0  0
   10.9453    7.2383    0.5552 C   0  0  0  0  0
   10.5562    8.0881    1.7742 C   0  0  0  0  0
   11.2335    9.3486    1.6929 O   0  0  0  0  0
   10.8830   10.2048    2.7721 C   0  0  0  0  0
   12.3686    6.9477    0.5177 O   0  0  0  0  0
   12.8868    6.1220    1.4634 C   0  0  0  0  0
   12.2505    5.5978    2.3680 O   0  0  0  0  0
   14.3600    5.9183    1.2350 C   0  0  0  0  0
   15.1757    7.0041    1.9218 C   0  0  0  0  0
   16.6717    6.7957    1.6842 C   0  0  0  0  0
   17.5074    7.8627    2.3915 C   0  0  0  0  0
   19.0010    7.6542    2.1352 C   0  0  0  0  0
   19.8419    8.7060    2.8579 C   0  0  0  0  0
   21.3265    8.5076    2.5960 C   0  0  0  0  0
   14.3532    0.2269   -6.6291 H   0  0  0  0  0
   15.0756    1.6689   -5.8951 H   0  0  0  0  0
   14.0174    1.8276   -7.3109 H   0  0  0  0  0
   13.1456    0.8181   -4.5507 H   0  0  0  0  0
   12.0923    0.9679   -5.9591 H   0  0  0  0  0
   12.5151    3.4384   -6.0142 H   0  0  0  0  0
   13.5697    3.2905   -4.6072 H   0  0  0  0  0
   11.6532    2.4136   -3.2559 H   0  0  0  0  0
   10.5950    2.5470   -4.6629 H   0  0  0  0  0
   11.0207    5.0160   -4.7477 H   0  0  0  0  0
   12.0784    4.8800   -3.3416 H   0  0  0  0  0
   10.1476    4.0010   -1.9900 H   0  0  0  0  0
    9.0953    4.1623   -3.3858 H   0  0  0  0  0
    9.4715    6.6114   -3.4685 H   0  0  0  0  0
   10.6358    6.5188   -2.1663 H   0  0  0  0  0
    8.0010    6.2390    0.3212 H   0  0  0  0  0
   10.6768    5.1845   -0.1128 H   0  0  0  0  0
    9.8811    5.5332    1.4186 H   0  0  0  0  0
   10.7835    7.8583   -0.3340 H   0  0  0  0  0
   10.8343    7.6022    2.7143 H   0  0  0  0  0
    9.4745    8.2657    1.7734 H   0  0  0  0  0
   11.4260   11.1464    2.6544 H   0  0  0  0  0
   11.1673    9.7535    3.7273 H   0  0  0  0  0
    9.8096   10.4172    2.7590 H   0  0  0  0  0
   14.5537    5.8933    0.1561 H   0  0  0  0  0
   14.6253    4.9262    1.6188 H   0  0  0  0  0
   14.9641    6.9992    2.9981 H   0  0  0  0  0
   14.8738    7.9902    1.5476 H   0  0  0  0  0
   16.8781    6.8211    0.6068 H   0  0  0  0  0
   16.9658    5.8020    2.0450 H   0  0  0  0  0
   17.3101    7.8279    3.4694 H   0  0  0  0  0
   17.2093    8.8574    2.0391 H   0  0  0  0  0
   19.1987    7.7023    1.0574 H   0  0  0  0  0
   19.2964    6.6533    2.4730 H   0  0  0  0  0
   19.6568    8.6528    3.9370 H   0  0  0  0  0
   19.5492    9.7093    2.5271 H   0  0  0  0  0
   21.6576    7.5227    2.9402 H   0  0  0  0  0
   21.9096    9.2667    3.1266 H   0  0  0  0  0
   21.5508    8.5920    1.5279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  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 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2172455

>  <PubChem CID>
71449943

>  <Formula>
C20H39NO4

>  <Molecular Weight>
357.535000

>  <IUPAC Name>
[1-methoxy-3-(octanoylamino)propan-2-yl] octanoate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCC(=O)NCC(COC)OC(=O)CCCCCCC

>  <Isomeric SMILES>
CCCCCCCC(=O)NCC(COC)OC(=O)CCCCCCC

>  <InChI Std. ID>
InChI=1S/C20H39NO4/c1-4-6-8-10-12-14-19(22)21-16-18(17-24-3)25-20(23)15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,21,22)

>  <InChI Key>
DRJWOCXPYWNJEP-UHFFFAOYSA-N

