
 CHEMBL160091

 84 87  0  0  0  0  0  0  0  0999 V2000
   12.0270    0.4142    1.7866 C   0  0  0  0  0
   11.5500    1.0275    3.0730 C   0  0  0  0  0
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    9.0298    3.4089    1.9954 C   0  0  0  0  0
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    6.3190    4.1065    2.2695 C   0  0  0  0  0
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   12.3305   -6.0190   -2.3126 H   0  0  0  0  0
   10.1103   -6.6663   -1.9443 H   0  0  0  0  0
    8.5807   -5.1212   -1.9103 H   0  0  0  0  0
    6.5720   -5.7045   -2.8508 H   0  0  0  0  0
    7.4954   -6.9482   -3.7260 H   0  0  0  0  0
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   10.7129  -10.5365   -3.4927 H   0  0  0  0  0
   10.9789   -8.5306   -2.5030 H   0  0  0  0  0
   12.0028   -8.2483   -3.8988 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL160091

>  <PubChem CID>
44374600

>  <Formula>
C33H44N2O5

>  <Molecular Weight>
548.724000

>  <IUPAC Name>
(Z)-6-[(1R,5S)-2-[[4-[2-(acetamidomethyl)phenyl]phenyl]methoxy]-5-(azepan-1-yl)cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NCC1=CC=CC=C1C2=CC=C(C=C2)COC3CCC(C3OCC=CCCC(=O)O)N4CCCCCC4

>  <Isomeric SMILES>
CC(=O)NCC1=CC=CC=C1C2=CC=C(C=C2)COC3CC[C@@H]([C@H]3OC/C=C\CCC(=O)O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C33H44N2O5/c1-25(36)34-23-28-11-6-7-12-29(28)27-16-14-26(15-17-27)24-40-31-19-18-30(35-20-8-2-3-9-21-35)33(31)39-22-10-4-5-13-32(37)38/h4,6-7,10-12,14-17,30-31,33H,2-3,5,8-9,13,18-24H2,1H3,(H,34,36)(H,37,38)/b10-4-/t30-,31?,33+/m0/s1

>  <InChI Key>
JZIHLPQBKBILMV-NPBBFKMKSA-N

