
 CHEMBL72707

 66 68  0  0  0  0  0  0  0  0999 V2000
    1.4339   -0.7474    0.3584 C   0  0  0  0  0
    2.5353    0.2205   -0.0813 C   0  0  0  0  0
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    6.7378   -0.3731  -12.1817 F   0  0  0  0  0
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    2.1959    1.6151    0.2163 N   0  0  0  0  0
    2.0980    1.9214    1.6497 C   0  0  0  0  0
    1.9731    3.4457    1.8329 C   0  0  0  0  0
    1.8029    3.8200    3.3095 C   0  0  0  0  0
    1.6881    5.2480    3.3811 O   0  0  0  0  0
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    1.5144    5.0957    5.8170 C   0  0  0  0  0
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    1.9502    9.2827    6.0018 C   0  0  0  0  0
    2.1057   10.0439    4.8441 C   0  0  0  0  0
    2.1169    9.4189    3.6034 C   0  0  0  0  0
    1.9725    8.0319    3.5211 C   0  0  0  0  0
    1.8156    7.2340    4.6767 C   0  0  0  0  0
    3.1623    4.0735    1.3175 O   0  0  0  0  0
    1.3989   -0.8348    1.4494 H   0  0  0  0  0
    1.6139   -1.7509   -0.0426 H   0  0  0  0  0
    0.4449   -0.4216    0.0187 H   0  0  0  0  0
    3.4606   -0.0482    0.4450 H   0  0  0  0  0
    3.1390   -0.9450   -1.8061 H   0  0  0  0  0
    3.6947    0.7188   -1.8293 H   0  0  0  0  0
    1.3364    1.4884   -2.3232 H   0  0  0  0  0
    0.7974   -0.1864   -2.2835 H   0  0  0  0  0
    1.0575    0.4748   -4.5660 H   0  0  0  0  0
    2.2737   -0.7378   -4.2078 H   0  0  0  0  0
    4.0346    1.0166   -4.0444 H   0  0  0  0  0
    2.8292    2.2899   -4.1966 H   0  0  0  0  0
    4.7009   -0.1172   -5.7574 H   0  0  0  0  0
    2.6646    0.9500   -8.7209 H   0  0  0  0  0
    3.3082    0.4143  -11.0007 H   0  0  0  0  0
    6.8176   -1.6320   -9.5483 H   0  0  0  0  0
    6.1717   -1.0972   -7.2431 H   0  0  0  0  0
    2.9128    2.2389   -0.1690 H   0  0  0  0  0
    3.0029    1.5706    2.1608 H   0  0  0  0  0
    1.2261    1.4258    2.0882 H   0  0  0  0  0
    1.1285    3.8365    1.2521 H   0  0  0  0  0
    2.6857    3.4955    3.8737 H   0  0  0  0  0
    0.8945    3.3516    3.7048 H   0  0  0  0  0
    1.3867    4.0189    5.8190 H   0  0  0  0  0
    1.3809    5.1793    7.9650 H   0  0  0  0  0
    1.6406    7.6214    8.0780 H   0  0  0  0  0
    1.9425    9.7909    6.9638 H   0  0  0  0  0
    2.2166   11.1228    4.9131 H   0  0  0  0  0
    2.2369   10.0071    2.6974 H   0  0  0  0  0
    1.9812    7.5689    2.5367 H   0  0  0  0  0
    3.0792    5.0170    1.5550 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
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 26 59  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72707

>  <PubChem CID>
14485432

>  <Formula>
C27H31F3N2O3

>  <Molecular Weight>
488.551000

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

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCC(COC2=CC=CC3=CC=CC=C32)O

>  <Isomeric SMILES>
C[C@@H](CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NC[C@@H](COC2=CC=CC3=CC=CC=C32)O

>  <InChI Std. ID>
InChI=1S/C27H31F3N2O3/c1-19(7-2-5-12-26(34)32-22-15-13-21(14-16-22)27(28,29)30)31-17-23(33)18-35-25-11-6-9-20-8-3-4-10-24(20)25/h3-4,6,8-11,13-16,19,23,31,33H,2,5,7,12,17-18H2,1H3,(H,32,34)/t19-,23-/m0/s1

>  <InChI Key>
MZPZPLOHGVBKAT-CVDCTZTESA-N

