
 CHEMBL378300

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.7646    1.8351   -1.2961 C   0  0  0  0  0
    2.2673    1.6616   -1.5359 C   0  0  0  0  0
    2.5814    1.9204   -3.0115 C   0  0  0  0  0
    3.0496    2.5992   -0.5961 C   0  0  0  0  0
    4.5478    2.4120   -0.6332 C   0  0  0  0  0
    5.3500    3.2728   -1.3904 C   0  0  0  0  0
    6.7376    3.1099   -1.4172 C   0  0  0  0  0
    7.3568    2.0846   -0.6887 C   0  0  0  0  0
    6.5488    1.2199    0.0639 C   0  0  0  0  0
    5.1581    1.3803    0.0893 C   0  0  0  0  0
    8.8077    1.9465   -0.7407 C   0  0  0  0  0
    9.7065    2.7189   -1.3112 N   0  0  0  0  0
   10.8848    2.0463   -1.0658 C   0  0  0  0  0
   10.7285    0.9135   -0.3604 N   0  0  0  0  0
    9.3546    0.8491   -0.1395 O   0  0  0  0  0
   12.1714    2.5302   -1.5536 C   0  0  0  0  0
   12.3226    3.8637   -1.9516 C   0  0  0  0  0
   13.5544    4.3324   -2.4249 C   0  0  0  0  0
   14.6630    3.4776   -2.5106 C   0  0  0  0  0
   14.5030    2.1383   -2.1268 C   0  0  0  0  0
   13.2751    1.6715   -1.6463 C   0  0  0  0  0
   16.0000    3.9445   -3.0339 C   0  0  0  0  0
   16.0984    3.9260   -4.5577 C   0  0  0  0  0
   17.1392    5.0059   -4.8877 C   0  0  0  0  0
   17.4654    5.6684   -3.5471 C   0  0  0  0  0
   16.3148    5.3438   -2.7087 N   0  0  0  0  0
   18.3676    4.5033   -5.6438 C   0  0  0  0  0
   19.2059    3.5239   -4.8612 C   0  0  0  0  0
   18.8492    2.4438   -4.4254 O   0  0  0  0  0
   20.4565    3.9710   -4.6430 O   0  0  0  0  0
    0.5075    1.6145   -0.2547 H   0  0  0  0  0
    0.1862    1.1565   -1.9327 H   0  0  0  0  0
    0.4436    2.8594   -1.5151 H   0  0  0  0  0
    2.5274    0.6196   -1.3092 H   0  0  0  0  0
    2.4136    2.9700   -3.2758 H   0  0  0  0  0
    1.9469    1.3047   -3.6584 H   0  0  0  0  0
    3.6210    1.6707   -3.2461 H   0  0  0  0  0
    2.7165    2.4423    0.4388 H   0  0  0  0  0
    2.8066    3.6458   -0.8229 H   0  0  0  0  0
    4.9008    4.0773   -1.9689 H   0  0  0  0  0
    7.3383    3.7927   -2.0164 H   0  0  0  0  0
    6.9890    0.4117    0.6450 H   0  0  0  0  0
    4.5555    0.6973    0.6851 H   0  0  0  0  0
   11.4835    4.5545   -1.8940 H   0  0  0  0  0
   13.6451    5.3745   -2.7274 H   0  0  0  0  0
   15.3375    1.4436   -2.1997 H   0  0  0  0  0
   13.1869    0.6266   -1.3563 H   0  0  0  0  0
   16.7904    3.3131   -2.6047 H   0  0  0  0  0
   15.1421    4.1999   -5.0238 H   0  0  0  0  0
   16.3585    2.9333   -4.9381 H   0  0  0  0  0
   16.6441    5.7474   -5.5308 H   0  0  0  0  0
   18.3795    5.2748   -3.0906 H   0  0  0  0  0
   17.5818    6.7513   -3.6523 H   0  0  0  0  0
   16.5453    5.4231   -1.7198 H   0  0  0  0  0
   18.9944    5.3605   -5.9203 H   0  0  0  0  0
   18.0777    4.0156   -6.5815 H   0  0  0  0  0
   20.8848    3.2510   -4.1333 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  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
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL378300

>  <PubChem CID>
11495139

>  <Formula>
C24H27N3O3

>  <Molecular Weight>
405.498000

>  <IUPAC Name>
2-[(3R,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-/m1/s1

>  <InChI Key>
DOAHOEVWZUKZMM-DYESRHJHSA-N

