
 CHEMBL3126596

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.5248   -0.1367    1.0598 C   0  0  0  0  0
    2.2006   -0.1712   -0.3061 C   0  0  0  0  0
    2.6482    1.1858   -0.7968 C   0  0  0  0  0
    1.6958    2.2085   -0.9257 C   0  0  0  0  0
    2.0351    3.4690   -1.4336 C   0  0  0  0  0
    3.3329    3.6789   -1.9100 C   0  0  0  0  0
    4.3057    2.6692   -1.8162 C   0  0  0  0  0
    3.9728    1.4584   -1.1767 C   0  0  0  0  0
    4.9287    0.5009   -0.9315 O   0  0  0  0  0
    5.8763    0.9452    0.0543 C   0  0  0  0  0
    5.7845    0.1080    1.3327 C   0  0  0  0  0
    6.2120   -1.3490    1.1012 C   0  0  0  0  0
    6.2153   -2.1041    2.3522 N   0  0  0  0  0
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    3.8633   -2.9146    2.1694 C   0  0  0  0  0
    3.8795   -3.9407    1.1937 O   0  0  0  0  0
    6.6390    0.6940    2.3266 O   0  0  0  0  0
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    1.0411    4.5321   -1.4189 C   0  0  0  0  0
    1.0879    5.6384   -2.1784 N   0  0  0  0  0
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   -5.7419    8.1999   -1.4918 C   0  0  0  0  0
   -3.4689    5.7048    3.0931 C   0  0  0  0  0
    1.2636   -1.1520    1.3751 H   0  0  0  0  0
    0.5980    0.4455    1.0432 H   0  0  0  0  0
    2.1837    0.3001    1.8169 H   0  0  0  0  0
    1.5047   -0.5889   -1.0448 H   0  0  0  0  0
    3.0436   -0.8673   -0.2647 H   0  0  0  0  0
    0.6670    2.0273   -0.6153 H   0  0  0  0  0
    3.6001    4.6421   -2.3423 H   0  0  0  0  0
    5.7588    2.0039    0.3236 H   0  0  0  0  0
    6.8786    0.8537   -0.3818 H   0  0  0  0  0
    4.7610    0.1409    1.7213 H   0  0  0  0  0
    7.2442   -1.3842    0.7355 H   0  0  0  0  0
    5.5673   -1.8449    0.3703 H   0  0  0  0  0
    7.0748   -2.1323    2.8892 H   0  0  0  0  0
    3.6305   -1.9702    1.6862 H   0  0  0  0  0
    3.0621   -3.1157    2.8913 H   0  0  0  0  0
    4.0588   -4.7705    1.6739 H   0  0  0  0  0
    6.5019    0.1796    3.1430 H   0  0  0  0  0
    6.1671    2.0143   -2.6878 H   0  0  0  0  0
    6.3010    3.4295   -1.6091 H   0  0  0  0  0
    5.6232    3.5883   -3.2452 H   0  0  0  0  0
   -4.8270    7.6247    1.7313 H   0  0  0  0  0
   -2.3022    7.5498   -1.7631 H   0  0  0  0  0
   -4.9880    9.4029    0.1226 H   0  0  0  0  0
   -3.3282    9.2987   -2.4473 H   0  0  0  0  0
   -3.3207   10.5403   -1.1840 H   0  0  0  0  0
   -5.6255   11.1440   -1.6919 H   0  0  0  0  0
   -4.9086   10.9109   -3.2961 H   0  0  0  0  0
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   -4.5438    5.6936    3.2991 H   0  0  0  0  0
   -2.9691    6.3289    3.8401 H   0  0  0  0  0
   -3.0998    4.6787    3.1913 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
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  3  4  2  0  0  0
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  5 20  1  0  0  0
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  6 43  1  0  0  0
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  7 19  1  0  0  0
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  9 10  1  0  0  0
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 33 34  1  0  0  0
 33 62  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3126596

>  <PubChem CID>
76329073

>  <Formula>
C27H34N4O5

>  <Molecular Weight>
494.592000

>  <IUPAC Name>
N-[(2S)-3-[4-[5-(4-cyclopentyl-6-methylpyridin-2-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC(=CC(=C1OCC(CNC(=O)CO)O)C)C2=NOC(=N2)C3=NC(=CC(=C3)C4CCCC4)C

>  <Isomeric SMILES>
CCC1=CC(=CC(=C1OC[C@H](CNC(=O)CO)O)C)C2=NOC(=N2)C3=NC(=CC(=C3)C4CCCC4)C

>  <InChI Std. ID>
InChI=1S/C27H34N4O5/c1-4-18-11-21(9-16(2)25(18)35-15-22(33)13-28-24(34)14-32)26-30-27(36-31-26)23-12-20(10-17(3)29-23)19-7-5-6-8-19/h9-12,19,22,32-33H,4-8,13-15H2,1-3H3,(H,28,34)/t22-/m0/s1

>  <InChI Key>
AIWOXWLEMBDTHH-QFIPXVFZSA-N

