
 CHEMBL74122

 67 68  0  0  0  0  0  0  0  0999 V2000
    1.2135   -1.2642   -2.0286 C   0  0  0  0  0
    2.5820   -1.4918   -1.4588 C   0  0  0  0  0
    3.5637   -0.5012   -1.5518 C   0  0  0  0  0
    4.8565   -0.7360   -1.0691 C   0  0  0  0  0
    5.1954   -1.9673   -0.4941 C   0  0  0  0  0
    4.2121   -2.9524   -0.3993 C   0  0  0  0  0
    2.9189   -2.7196   -0.8829 C   0  0  0  0  0
    6.5283   -2.1358   -0.0585 N   0  0  0  0  0
    7.0830   -3.2572    0.5342 C   0  0  0  0  0
    6.5108   -4.3116    0.7909 O   0  0  0  0  0
    8.5638   -3.1000    0.8314 C   0  0  0  0  0
    9.4064   -3.5912   -0.3439 C   0  0  0  0  0
   10.9030   -3.5462   -0.0172 C   0  0  0  0  0
   11.7480   -4.0398   -1.2003 C   0  0  0  0  0
   13.2794   -3.8930   -1.0353 C   0  0  0  0  0
   13.6776   -2.4211   -0.8806 C   0  0  0  0  0
   13.7576   -4.7490    0.0547 N   0  0  0  0  0
   15.2175   -4.7111    0.2449 C   0  0  0  0  0
   15.6292   -5.6499    1.3933 C   0  0  0  0  0
   17.1548   -5.6676    1.5967 C   0  0  0  0  0
   17.6374   -4.3514    1.9091 O   0  0  0  0  0
   18.2641   -4.2181    3.1152 C   0  0  0  0  0
   18.0357   -3.0289    3.8052 C   0  0  0  0  0
   18.6032   -2.8251    5.0677 C   0  0  0  0  0
   19.4099   -3.8093    5.6529 C   0  0  0  0  0
   19.6869   -4.9668    4.9237 C   0  0  0  0  0
   19.1315   -5.1636    3.6556 C   0  0  0  0  0
   19.8893   -3.5731    6.9581 N   0  0  0  0  0
   20.5899   -4.4564    7.7624 C   0  0  0  0  0
   20.9425   -5.5954    7.4795 O   0  0  0  0  0
   20.8879   -3.8714    9.1193 C   0  0  0  0  0
   14.9630   -5.2292    2.5987 O   0  0  0  0  0
    0.8801   -0.2387   -1.8395 H   0  0  0  0  0
    0.4781   -1.9358   -1.5729 H   0  0  0  0  0
    1.2251   -1.4421   -3.1085 H   0  0  0  0  0
    3.3304    0.4591   -2.0062 H   0  0  0  0  0
    5.5922    0.0586   -1.1588 H   0  0  0  0  0
    4.4173   -3.9243    0.0381 H   0  0  0  0  0
    2.1799   -3.5147   -0.8077 H   0  0  0  0  0
    7.1408   -1.3432   -0.1997 H   0  0  0  0  0
    8.7859   -3.6751    1.7380 H   0  0  0  0  0
    8.7921   -2.0524    1.0597 H   0  0  0  0  0
    9.1999   -2.9736   -1.2268 H   0  0  0  0  0
    9.1163   -4.6166   -0.6046 H   0  0  0  0  0
   11.0985   -4.1676    0.8644 H   0  0  0  0  0
   11.1752   -2.5176    0.2422 H   0  0  0  0  0
   11.4479   -3.4919   -2.1034 H   0  0  0  0  0
   11.5076   -5.0940   -1.3935 H   0  0  0  0  0
   13.7241   -4.2618   -1.9693 H   0  0  0  0  0
   13.4324   -2.0347    0.1142 H   0  0  0  0  0
   13.1663   -1.7997   -1.6233 H   0  0  0  0  0
   14.7526   -2.2837   -1.0377 H   0  0  0  0  0
   13.3337   -4.4866    0.9480 H   0  0  0  0  0
   15.5269   -3.6933    0.5034 H   0  0  0  0  0
   15.7237   -5.0134   -0.6786 H   0  0  0  0  0
   15.2923   -6.6704    1.1749 H   0  0  0  0  0
   17.6564   -5.9933    0.6790 H   0  0  0  0  0
   17.3736   -6.4004    2.3809 H   0  0  0  0  0
   17.3940   -2.2671    3.3700 H   0  0  0  0  0
   18.3878   -1.8958    5.5894 H   0  0  0  0  0
   20.3392   -5.7426    5.3126 H   0  0  0  0  0
   19.3976   -6.0637    3.1112 H   0  0  0  0  0
   19.6380   -2.6834    7.3703 H   0  0  0  0  0
   21.4925   -2.9672    9.0117 H   0  0  0  0  0
   21.4461   -4.5988    9.7161 H   0  0  0  0  0
   19.9529   -3.6382    9.6368 H   0  0  0  0  0
   15.3777   -5.6987    3.3425 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
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 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>
CHEMBL74122

>  <PubChem CID>
44310958

>  <Formula>
C25H35N3O4

>  <Molecular Weight>
441.572000

>  <IUPAC Name>
(6R)-6-[[(2R)-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-AUSIDOKSSA-N

