
 CHEMBL158576

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.5346    8.5510    0.4758 C   0  0  0  0  0
    3.9063    7.2017   -0.1177 C   0  0  0  0  0
    4.2997    6.2002    0.9682 C   0  0  0  0  0
    4.6954    4.8530    0.3588 C   0  0  0  0  0
    5.0878    3.8469    1.4182 C   0  0  0  0  0
    4.1638    2.9725    2.0227 C   0  0  0  0  0
    4.6579    2.1158    3.0129 C   0  0  0  0  0
    5.9445    2.0664    3.4326 N   0  0  0  0  0
    6.7976    2.9204    2.8373 C   0  0  0  0  0
    6.4246    3.8139    1.8460 C   0  0  0  0  0
    2.7406    2.9198    1.6719 C   0  0  0  0  0
    2.3079    2.2521    0.5176 C   0  0  0  0  0
    0.9482    2.1776    0.2000 C   0  0  0  0  0
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    0.4161    3.4268    2.1894 C   0  0  0  0  0
    1.7761    3.5047    2.5039 C   0  0  0  0  0
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    3.2537    9.2497   -0.3185 H   0  0  0  0  0
    4.3770    8.9829    1.0255 H   0  0  0  0  0
    2.6871    8.4579    1.1623 H   0  0  0  0  0
    4.7371    7.3354   -0.8203 H   0  0  0  0  0
    3.0557    6.8138   -0.6904 H   0  0  0  0  0
    3.4629    6.0682    1.6647 H   0  0  0  0  0
    5.1357    6.6037    1.5536 H   0  0  0  0  0
    5.5399    4.9926   -0.3292 H   0  0  0  0  0
    3.8834    4.4631   -0.2641 H   0  0  0  0  0
    3.9973    1.4124    3.5158 H   0  0  0  0  0
    7.8241    2.8717    3.1889 H   0  0  0  0  0
    7.1673    4.4792    1.4171 H   0  0  0  0  0
    3.0331    1.7784   -0.1414 H   0  0  0  0  0
    0.6452    1.6461   -0.6997 H   0  0  0  0  0
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   -6.0786    2.1730    1.5905 H   0  0  0  0  0
   -6.0966    2.5597    3.3134 H   0  0  0  0  0
   -5.7428    4.8435    2.9859 H   0  0  0  0  0
   -3.8874    5.4120    2.0075 H   0  0  0  0  0
   -4.1210    7.2882    0.7097 H   0  0  0  0  0
   -5.8508    6.8824    0.6353 H   0  0  0  0  0
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   -6.9588    7.7223   -1.3693 H   0  0  0  0  0
   -4.9804    8.4083   -3.6486 H   0  0  0  0  0
   -6.5467    9.1423   -3.3665 H   0  0  0  0  0
   -7.6867    6.9697   -3.9606 H   0  0  0  0  0
   -6.1240    6.2003   -4.1926 H   0  0  0  0  0
   -5.6211    7.7187   -7.2014 H   0  0  0  0  0
   -7.5046    2.9819    0.2350 H   0  0  0  0  0
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   -8.4492    4.2817   -1.6958 H   0  0  0  0  0
  -10.6263    4.2840   -0.9153 H   0  0  0  0  0
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  -10.9341    5.8897    0.7029 H   0  0  0  0  0
  -11.1271    4.4045    1.6022 H   0  0  0  0  0
   -8.9373    6.4680    1.7351 H   0  0  0  0  0
   -9.8651    5.7278    3.0128 H   0  0  0  0  0
   -7.8467    4.7957    3.3746 H   0  0  0  0  0
   -8.5439    3.4984    2.4219 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL158576

>  <PubChem CID>
15024089

>  <Formula>
C33H46N2O4

>  <Molecular Weight>
534.741000

>  <IUPAC Name>
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[[4-(4-butylpyridin-3-yl)phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=C(C=NC=C1)C2=CC=C(C=C2)COC3CCC(C3OCC=CCCC(=O)O)N4CCCCCC4

>  <Isomeric SMILES>
CCCCC1=C(C=NC=C1)C2=CC=C(C=C2)CO[C@@H]3CC[C@@H]([C@H]3OC/C=C\CCC(=O)O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C33H46N2O4/c1-2-3-11-27-19-20-34-24-29(27)28-15-13-26(14-16-28)25-39-31-18-17-30(35-21-8-4-5-9-22-35)33(31)38-23-10-6-7-12-32(36)37/h6,10,13-16,19-20,24,30-31,33H,2-5,7-9,11-12,17-18,21-23,25H2,1H3,(H,36,37)/b10-6-/t30-,31+,33+/m0/s1

>  <InChI Key>
AGAXMMPHPXHEAW-YFSTVHLBSA-N

