
 CHEMBL81817

 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.4447   -4.7352    3.5366 C   0  0  0  0  0
   -0.9974   -4.1953    2.2242 C   0  0  0  0  0
    0.0695   -3.6919    1.2747 C   0  0  0  0  0
    0.1433   -2.3450    0.8836 C   0  0  0  0  0
    1.0686   -1.9590   -0.0917 C   0  0  0  0  0
    1.9603   -2.8872   -0.6310 C   0  0  0  0  0
    1.9654   -4.2255   -0.2074 C   0  0  0  0  0
    0.9961   -4.6102    0.7330 C   0  0  0  0  0
    2.9330   -5.2061   -0.7203 C   0  0  0  0  0
    3.2366   -6.5067   -0.3611 C   0  0  0  0  0
    4.2795   -6.9020   -1.2203 C   0  0  0  0  0
    4.6272   -5.9400   -2.0726 N   0  0  0  0  0
    3.8064   -4.9273   -1.7449 N   0  0  0  0  0
    2.8407   -2.4660   -1.6003 O   0  0  0  0  0
   -0.7440   -1.4686    1.4593 O   0  0  0  0  0
   -0.2939   -0.1122    1.5399 C   0  0  0  0  0
   -1.3021    0.6987    2.3464 C   0  0  0  0  0
   -0.8682    2.1585    2.4490 C   0  0  0  0  0
   -0.7691    2.7641    1.1579 O   0  0  0  0  0
   -1.8835    3.3577    0.6321 C   0  0  0  0  0
   -3.1681    3.3115    1.1683 C   0  0  0  0  0
   -4.2200    3.9853    0.5428 C   0  0  0  0  0
   -4.0050    4.7077   -0.6364 C   0  0  0  0  0
   -2.7178    4.7395   -1.1838 C   0  0  0  0  0
   -1.6686    4.0642   -0.5539 C   0  0  0  0  0
   -5.1292    5.4889   -1.2629 C   0  0  0  0  0
   -5.2693    6.8606   -0.6571 C   0  0  0  0  0
   -5.8787    7.1440    0.3612 O   0  0  0  0  0
   -4.5957    7.8099   -1.3386 O   0  0  0  0  0
   -1.2659   -5.0861    4.1711 H   0  0  0  0  0
    0.1014   -3.9607    4.0842 H   0  0  0  0  0
    0.2328   -5.5799    3.3765 H   0  0  0  0  0
   -1.7267   -3.4108    2.4527 H   0  0  0  0  0
   -1.5641   -4.9851    1.7145 H   0  0  0  0  0
    1.0945   -0.9392   -0.4559 H   0  0  0  0  0
    0.9404   -5.6504    1.0488 H   0  0  0  0  0
    2.7812   -7.0944    0.4220 H   0  0  0  0  0
    4.8024   -7.8491   -1.2566 H   0  0  0  0  0
    3.8801   -4.0450   -2.2424 H   0  0  0  0  0
    2.6520   -1.5344   -1.8093 H   0  0  0  0  0
   -0.2234    0.3196    0.5365 H   0  0  0  0  0
    0.6851   -0.0751    2.0346 H   0  0  0  0  0
   -1.4131    0.2667    3.3474 H   0  0  0  0  0
   -2.2811    0.6133    1.8612 H   0  0  0  0  0
    0.1362    2.2020    2.8874 H   0  0  0  0  0
   -1.5068    2.7347    3.1280 H   0  0  0  0  0
   -3.3947    2.7645    2.0770 H   0  0  0  0  0
   -5.2110    3.9530    0.9939 H   0  0  0  0  0
   -2.5181    5.3012   -2.0943 H   0  0  0  0  0
   -0.6712    4.1034   -0.9866 H   0  0  0  0  0
   -6.0824    4.9609   -1.1368 H   0  0  0  0  0
   -4.9894    5.5786   -2.3468 H   0  0  0  0  0
   -4.7237    8.6197   -0.8013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
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 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL81817

>  <PubChem CID>
135507183

>  <Formula>
C22H24N2O5

>  <Molecular Weight>
396.443000

>  <IUPAC Name>
2-[4-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]acetic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C2=CC=NN2)O)OCCCOC3=CC=C(C=C3)CC(=O)O

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C2=CC=NN2)O)OCCCOC3=CC=C(C=C3)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H24N2O5/c1-2-16-13-18(19-8-9-23-24-19)20(25)14-21(16)29-11-3-10-28-17-6-4-15(5-7-17)12-22(26)27/h4-9,13-14,25H,2-3,10-12H2,1H3,(H,23,24)(H,26,27)

>  <InChI Key>
DUCALGCVCVJWDG-UHFFFAOYSA-N

