
 CHEMBL70539

 66 68  0  0  0  0  0  0  0  0999 V2000
    1.1153    0.3619    0.0793 C   0  0  0  0  0
    2.5453    0.1776   -0.4390 C   0  0  0  0  0
    2.5587   -0.5354   -1.8096 C   0  0  0  0  0
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    2.0666   -4.0646   -5.5223 O   0  0  0  0  0
    1.9435   -6.1051   -4.4158 N   0  0  0  0  0
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    3.2107    1.4810   -0.6045 N   0  0  0  0  0
    3.4887    2.1680    0.6662 C   0  0  0  0  0
    4.3266    3.4396    0.4273 C   0  0  0  0  0
    4.5596    4.1829    1.7511 C   0  0  0  0  0
    5.2562    5.4145    1.5227 O   0  0  0  0  0
    4.5390    6.5266    1.1501 C   0  0  0  0  0
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    2.5549    7.9176    1.1088 C   0  0  0  0  0
    3.2342    8.8805    0.3674 C   0  0  0  0  0
    4.5776    8.6940    0.0152 C   0  0  0  0  0
    5.2615    9.6745   -0.7226 C   0  0  0  0  0
    6.6010    9.5036   -1.0705 C   0  0  0  0  0
    7.2744    8.3527   -0.6824 C   0  0  0  0  0
    6.6066    7.3696    0.0513 C   0  0  0  0  0
    5.2489    7.5115    0.4142 C   0  0  0  0  0
    5.5975    3.0671   -0.1344 O   0  0  0  0  0
    1.0999    0.8269    1.0697 H   0  0  0  0  0
    0.6006   -0.5969    0.1871 H   0  0  0  0  0
    0.5254    0.9883   -0.5992 H   0  0  0  0  0
    3.1126   -0.4374    0.2712 H   0  0  0  0  0
    3.5946   -0.5904   -2.1715 H   0  0  0  0  0
    2.0020    0.0609   -2.5448 H   0  0  0  0  0
    0.9283   -1.9464   -1.5023 H   0  0  0  0  0
    2.5192   -2.5562   -1.0321 H   0  0  0  0  0
    3.1735   -2.6088   -3.4641 H   0  0  0  0  0
    1.5700   -2.0292   -3.8995 H   0  0  0  0  0
    0.5216   -4.0821   -3.0143 H   0  0  0  0  0
    2.0802   -4.6332   -2.3604 H   0  0  0  0  0
    1.6800   -6.5176   -3.5291 H   0  0  0  0  0
    2.8609   -5.5726   -6.9689 H   0  0  0  0  0
    3.4156   -7.2259   -8.6512 H   0  0  0  0  0
    2.4101  -10.3932   -5.9013 H   0  0  0  0  0
    1.8425   -8.7264   -4.1931 H   0  0  0  0  0
    4.1122    1.3575   -1.0770 H   0  0  0  0  0
    4.0417    1.4925    1.3299 H   0  0  0  0  0
    2.5520    2.4559    1.1531 H   0  0  0  0  0
    3.8314    4.0922   -0.3006 H   0  0  0  0  0
    5.2278    3.5840    2.3816 H   0  0  0  0  0
    3.6393    4.3141    2.3250 H   0  0  0  0  0
    2.6395    6.0479    2.1063 H   0  0  0  0  0
    1.5179    8.0848    1.3909 H   0  0  0  0  0
    2.7072    9.7862    0.0739 H   0  0  0  0  0
    4.7531   10.5849   -1.0328 H   0  0  0  0  0
    7.1168   10.2716   -1.6414 H   0  0  0  0  0
    8.3194    8.2161   -0.9467 H   0  0  0  0  0
    7.1601    6.4811    0.3487 H   0  0  0  0  0
    6.0955    3.9005   -0.2295 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
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 28 61  1  0  0  0
 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 63  1  0  0  0
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 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70539

>  <PubChem CID>
14485430

>  <Formula>
C27H31F3N2O3

>  <Molecular Weight>
488.551000

>  <IUPAC Name>
(6R)-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+/m1/s1

>  <InChI Key>
MZPZPLOHGVBKAT-XXBNENTESA-N

