
 CHEMBL305051

 67 68  0  0  0  0  0  0  0  0999 V2000
   22.0351   -4.0084    5.8040 C   0  0  0  0  0
   20.8976   -4.3526    4.8895 C   0  0  0  0  0
   19.8545   -5.1675    5.3341 C   0  0  0  0  0
   18.7745   -5.4490    4.4945 C   0  0  0  0  0
   18.7095   -4.9130    3.2014 C   0  0  0  0  0
   19.7453   -4.0939    2.7584 C   0  0  0  0  0
   20.8299   -3.8120    3.5998 C   0  0  0  0  0
   17.5732   -5.2409    2.4393 N   0  0  0  0  0
   17.2456   -4.8382    1.1546 C   0  0  0  0  0
   17.9111   -4.1319    0.4071 O   0  0  0  0  0
   15.9003   -5.4299    0.7526 C   0  0  0  0  0
   15.3741   -4.9455   -0.5963 C   0  0  0  0  0
   14.0263   -5.6081   -0.9014 C   0  0  0  0  0
   13.4306   -5.2851   -2.2791 C   0  0  0  0  0
   12.8384   -3.8714   -2.4845 C   0  0  0  0  0
   11.7586   -3.5623   -1.4434 C   0  0  0  0  0
   13.9198   -2.8807   -2.5020 N   0  0  0  0  0
   13.4702   -1.5004   -2.7629 C   0  0  0  0  0
   14.7092   -0.5888   -2.8448 C   0  0  0  0  0
   14.3659    0.8769   -3.1330 C   0  0  0  0  0
   13.4070    1.3911   -2.2015 O   0  0  0  0  0
   13.0194    2.6915   -2.3931 C   0  0  0  0  0
   13.4916    3.5401   -3.3929 C   0  0  0  0  0
   12.9885    4.8395   -3.5133 C   0  0  0  0  0
   12.0048    5.3139   -2.6396 C   0  0  0  0  0
   11.5540    4.4760   -1.6206 C   0  0  0  0  0
   12.0610    3.1734   -1.4998 C   0  0  0  0  0
   11.5267    6.6180   -2.8740 N   0  0  0  0  0
   10.5207    7.2854   -2.2025 C   0  0  0  0  0
    9.8833    6.8854   -1.2344 O   0  0  0  0  0
   10.2582    8.6451   -2.8010 C   0  0  0  0  0
   15.4558   -0.6892   -1.6260 O   0  0  0  0  0
   22.1788   -4.7860    6.5621 H   0  0  0  0  0
   21.8327   -3.0598    6.3109 H   0  0  0  0  0
   22.9722   -3.9225    5.2447 H   0  0  0  0  0
   19.8715   -5.5868    6.3374 H   0  0  0  0  0
   17.9809   -6.0878    4.8728 H   0  0  0  0  0
   19.7360   -3.6517    1.7667 H   0  0  0  0  0
   21.6218   -3.1601    3.2367 H   0  0  0  0  0
   16.9006   -5.8383    2.9020 H   0  0  0  0  0
   15.1722   -5.1747    1.5331 H   0  0  0  0  0
   16.0115   -6.5209    0.7347 H   0  0  0  0  0
   16.0956   -5.1796   -1.3880 H   0  0  0  0  0
   15.2734   -3.8573   -0.5591 H   0  0  0  0  0
   13.3065   -5.3659   -0.1114 H   0  0  0  0  0
   14.1656   -6.6964   -0.8555 H   0  0  0  0  0
   12.6214   -6.0068   -2.4583 H   0  0  0  0  0
   14.1809   -5.4894   -3.0543 H   0  0  0  0  0
   12.3602   -3.8757   -3.4732 H   0  0  0  0  0
   12.1927   -3.3168   -0.4683 H   0  0  0  0  0
   11.0866   -4.4171   -1.3100 H   0  0  0  0  0
   11.1407   -2.7144   -1.7581 H   0  0  0  0  0
   14.6023   -3.1529   -3.2122 H   0  0  0  0  0
   12.8358   -1.1657   -1.9359 H   0  0  0  0  0
   12.9021   -1.4477   -3.6982 H   0  0  0  0  0
   15.3722   -0.9429   -3.6440 H   0  0  0  0  0
   13.9538    0.9379   -4.1477 H   0  0  0  0  0
   15.2877    1.4669   -3.0609 H   0  0  0  0  0
   14.2487    3.2264   -4.1028 H   0  0  0  0  0
   13.3739    5.4676   -4.3120 H   0  0  0  0  0
   10.8058    4.8004   -0.9036 H   0  0  0  0  0
   11.6959    2.5312   -0.7013 H   0  0  0  0  0
   11.9510    7.1096   -3.6502 H   0  0  0  0  0
   11.0944    9.3129   -2.5780 H   0  0  0  0  0
    9.3407    9.0640   -2.3784 H   0  0  0  0  0
   10.1299    8.5619   -3.8846 H   0  0  0  0  0
   15.3555   -1.6200   -1.3403 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  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
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 32  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL305051

>  <PubChem CID>
14485407

>  <Formula>
C25H35N3O4

>  <Molecular Weight>
441.572000

>  <IUPAC Name>
(6R)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-(4-methylphenyl)heptanamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCC(C)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CCCC[C@@H](C)NC[C@@H](COC2=CC=C(C=C2)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C25H35N3O4/c1-18-8-10-22(11-9-18)28-25(31)7-5-4-6-19(2)26-16-23(30)17-32-24-14-12-21(13-15-24)27-20(3)29/h8-15,19,23,26,30H,4-7,16-17H2,1-3H3,(H,27,29)(H,28,31)/t19-,23+/m1/s1

>  <InChI Key>
MHHCJOYFYLUHFU-XXBNENTESA-N

