
 CHEMBL71765

 66 68  0  0  0  0  0  0  0  0999 V2000
   11.2424    5.1332    3.1954 C   0  0  0  0  0
   10.8721    4.1109    2.1632 C   0  0  0  0  0
    9.5605    3.6400    2.0523 C   0  0  0  0  0
    9.2307    2.6797    1.0889 C   0  0  0  0  0
   10.2047    2.1805    0.2170 C   0  0  0  0  0
   11.5202    2.6247    0.3543 C   0  0  0  0  0
   11.8525    3.5776    1.3223 C   0  0  0  0  0
    9.7974    1.2314   -0.7451 N   0  0  0  0  0
   10.5489    0.7602   -1.8067 C   0  0  0  0  0
   11.6554    1.1612   -2.1504 O   0  0  0  0  0
    9.8729   -0.3712   -2.5636 C   0  0  0  0  0
   10.7736   -1.6079   -2.5880 C   0  0  0  0  0
   10.8730   -2.2483   -1.2016 C   0  0  0  0  0
   11.7551   -3.4983   -1.1518 C   0  0  0  0  0
   13.2442   -3.2920   -1.5030 C   0  0  0  0  0
   13.9254   -2.2037   -0.6683 C   0  0  0  0  0
   13.9768   -4.5703   -1.4655 N   0  0  0  0  0
   14.0684   -5.2052   -0.1426 C   0  0  0  0  0
   14.8642   -6.5190   -0.2021 C   0  0  0  0  0
   14.2521   -7.5383   -1.1718 C   0  0  0  0  0
   14.9338   -8.7787   -0.9334 O   0  0  0  0  0
   15.0067   -9.6483   -1.9919 C   0  0  0  0  0
   14.0083   -9.7499   -2.9653 C   0  0  0  0  0
   14.1458  -10.6582   -4.0121 C   0  0  0  0  0
   15.2737  -11.4755   -4.0854 C   0  0  0  0  0
   16.2770  -11.4056   -3.1063 C   0  0  0  0  0
   17.4102  -12.2333   -3.1743 C   0  0  0  0  0
   18.4078  -12.1671   -2.2005 C   0  0  0  0  0
   18.2875  -11.2771   -1.1423 C   0  0  0  0  0
   17.1655  -10.4461   -1.0618 C   0  0  0  0  0
   16.1446  -10.4892   -2.0369 C   0  0  0  0  0
   16.2211   -6.2350   -0.5873 O   0  0  0  0  0
   10.3683    5.7135    3.5083 H   0  0  0  0  0
   11.9730    5.8411    2.7892 H   0  0  0  0  0
   11.6719    4.6424    4.0740 H   0  0  0  0  0
    8.7830    4.0238    2.7089 H   0  0  0  0  0
    8.1989    2.3465    1.0226 H   0  0  0  0  0
   12.3207    2.2399   -0.2696 H   0  0  0  0  0
   12.8874    3.9028    1.4066 H   0  0  0  0  0
    8.8382    0.9190   -0.6812 H   0  0  0  0  0
    9.6942   -0.0171   -3.5853 H   0  0  0  0  0
    8.8974   -0.6188   -2.1318 H   0  0  0  0  0
   11.7686   -1.3318   -2.9533 H   0  0  0  0  0
   10.3617   -2.3367   -3.2959 H   0  0  0  0  0
    9.8645   -2.5354   -0.8767 H   0  0  0  0  0
   11.2315   -1.5209   -0.4651 H   0  0  0  0  0
   11.3307   -4.2562   -1.8235 H   0  0  0  0  0
   11.6625   -3.8974   -0.1352 H   0  0  0  0  0
   13.2940   -2.9665   -2.5491 H   0  0  0  0  0
   13.8175   -2.3828    0.4061 H   0  0  0  0  0
   13.4994   -1.2189   -0.8864 H   0  0  0  0  0
   14.9948   -2.1437   -0.9007 H   0  0  0  0  0
   14.9383   -4.4178   -1.7877 H   0  0  0  0  0
   13.0744   -5.4327    0.2527 H   0  0  0  0  0
   14.5772   -4.5334    0.5571 H   0  0  0  0  0
   14.9146   -6.9511    0.8046 H   0  0  0  0  0
   14.4086   -7.2046   -2.2050 H   0  0  0  0  0
   13.1846   -7.6771   -0.9692 H   0  0  0  0  0
   13.1119   -9.1396   -2.9210 H   0  0  0  0  0
   13.3720  -10.7334   -4.7720 H   0  0  0  0  0
   15.3615  -12.1760   -4.9130 H   0  0  0  0  0
   17.5254  -12.9408   -3.9924 H   0  0  0  0  0
   19.2781  -12.8139   -2.2684 H   0  0  0  0  0
   19.0565  -11.2201   -0.3793 H   0  0  0  0  0
   17.0887   -9.7599   -0.2215 H   0  0  0  0  0
   16.6226   -7.0988   -0.8002 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 31  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 61  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71765

>  <PubChem CID>
14485423

>  <Formula>
C27H34N2O3

>  <Molecular Weight>
434.580000

>  <IUPAC Name>
(6S)-6-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-(4-methylphenyl)heptanamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCC(C)NCC(COC2=CC=CC3=CC=CC=C32)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CCCC[C@H](C)NC[C@@H](COC2=CC=CC3=CC=CC=C32)O

>  <InChI Std. ID>
InChI=1S/C27H34N2O3/c1-20-14-16-23(17-15-20)29-27(31)13-6-3-8-21(2)28-18-24(30)19-32-26-12-7-10-22-9-4-5-11-25(22)26/h4-5,7,9-12,14-17,21,24,28,30H,3,6,8,13,18-19H2,1-2H3,(H,29,31)/t21-,24-/m0/s1

>  <InChI Key>
GYGLUIKOLCBIDX-URXFXBBRSA-N

