
 CHEMBL378061

 57 60  0  0  0  0  0  0  0  0999 V2000
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   10.6946    0.6289   -0.7833 N   0  0  0  0  0
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    9.8510    2.7354   -1.0220 N   0  0  0  0  0
    8.8556    1.8768   -0.5622 O   0  0  0  0  0
   12.2354    2.4017   -1.5979 C   0  0  0  0  0
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   13.3056    1.5032   -1.7011 C   0  0  0  0  0
   16.1091    3.7653   -3.0115 C   0  0  0  0  0
   17.0339    4.2243   -1.8840 C   0  0  0  0  0
   18.4493    3.9682   -2.4188 C   0  0  0  0  0
   18.2495    3.3283   -3.7923 C   0  0  0  0  0
   16.9121    2.7467   -3.7069 N   0  0  0  0  0
   19.3715    5.1882   -2.4230 C   0  0  0  0  0
   18.8855    6.3609   -3.2400 C   0  0  0  0  0
   17.8254    6.4778   -3.8301 O   0  0  0  0  0
   19.7904    7.3597   -3.2588 O   0  0  0  0  0
    3.8392   -4.7014    2.6680 H   0  0  0  0  0
    4.3875   -4.6250    4.3480 H   0  0  0  0  0
    5.2112   -5.6914    3.1970 H   0  0  0  0  0
    5.1319   -2.6318    3.0620 H   0  0  0  0  0
    7.4558   -4.4754    3.8373 H   0  0  0  0  0
    6.5081   -3.4764    4.9524 H   0  0  0  0  0
    7.5207   -2.7064    3.7317 H   0  0  0  0  0
    5.2565   -3.8076    0.8259 H   0  0  0  0  0
    6.6797   -4.6739    1.3612 H   0  0  0  0  0
    8.7771   -3.7727    0.7512 H   0  0  0  0  0
   10.1578   -1.9145   -0.0634 H   0  0  0  0  0
    6.7659    0.7370    0.2546 H   0  0  0  0  0
    5.3907   -1.1204    1.0585 H   0  0  0  0  0
   11.6435    4.4688   -1.8726 H   0  0  0  0  0
   13.8384    5.2171   -2.6630 H   0  0  0  0  0
   15.3720    1.2118   -2.2189 H   0  0  0  0  0
   13.1740    0.4566   -1.4334 H   0  0  0  0  0
   15.9385    4.5934   -3.7129 H   0  0  0  0  0
   16.8840    3.6306   -0.9723 H   0  0  0  0  0
   16.8514    5.2697   -1.6138 H   0  0  0  0  0
   18.9132    3.2191   -1.7607 H   0  0  0  0  0
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   18.9993    2.5550   -3.9867 H   0  0  0  0  0
   16.5254    2.5896   -4.6363 H   0  0  0  0  0
   20.3508    4.8905   -2.8164 H   0  0  0  0  0
   19.5067    5.5383   -1.3929 H   0  0  0  0  0
   19.3681    8.0597   -3.7999 H   0  0  0  0  0
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  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
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  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
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  8 11  1  0  0  0
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  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL378061

>  <PubChem CID>
44413430

>  <Formula>
C24H27N3O3

>  <Molecular Weight>
405.498000

>  <IUPAC Name>
2-[(3S,5R)-5-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)C4CC(CN4)CC(=O)O

>  <Isomeric SMILES>
CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)[C@H]4C[C@H](CN4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H27N3O3/c1-15(2)11-16-3-5-20(6-4-16)24-26-23(27-30-24)19-9-7-18(8-10-19)21-12-17(14-25-21)13-22(28)29/h3-10,15,17,21,25H,11-14H2,1-2H3,(H,28,29)/t17-,21+/m0/s1

>  <InChI Key>
DOAHOEVWZUKZMM-LAUBAEHRSA-N

