
 CHEMBL600209

 68 70  0  0  0  0  0  0  0  0999 V2000
    6.5711    7.3409    2.9511 C   0  0  0  0  0
    5.1593    7.3257    2.3636 C   0  0  0  0  0
    4.3978    8.5695    2.8343 C   0  0  0  0  0
    5.1627    7.2725    0.8206 C   0  0  0  0  0
    5.7790    5.9979    0.1964 C   0  0  0  0  0
    5.0835    4.7070    0.6218 C   0  0  0  0  0
    5.8078    3.7634    1.3726 C   0  0  0  0  0
    5.2306    2.5492    1.7449 C   0  0  0  0  0
    3.9230    2.2577    1.3702 C   0  0  0  0  0
    3.1857    3.1808    0.6280 C   0  0  0  0  0
    3.7526    4.4053    0.2582 C   0  0  0  0  0
    3.1062    5.3211   -0.5335 O   0  0  0  0  0
    1.6851    5.3351   -0.4500 C   0  0  0  0  0
    5.7685    6.0669   -1.2588 N   0  0  0  0  0
    6.5931    6.8679   -2.0052 C   0  0  0  0  0
    7.4830    7.5710   -1.5388 O   0  0  0  0  0
    6.3438    6.8155   -3.4711 C   0  0  0  0  0
    7.3901    6.6908   -4.4035 C   0  0  0  0  0
    7.0553    6.7489   -5.7712 C   0  0  0  0  0
    5.7284    6.8336   -6.1990 C   0  0  0  0  0
    4.6843    6.8620   -5.2724 C   0  0  0  0  0
    5.0032    6.9011   -3.9100 C   0  0  0  0  0
    3.2504    6.7957   -5.7419 C   0  0  0  0  0
    2.6397    8.0829   -5.6885 O   0  0  0  0  0
    1.3280    8.1200   -6.0914 C   0  0  0  0  0
    0.7348    7.2399   -7.0012 C   0  0  0  0  0
   -0.6117    7.3839   -7.3487 C   0  0  0  0  0
   -1.3718    8.4101   -6.7935 C   0  0  0  0  0
   -0.7827    9.3007   -5.8986 C   0  0  0  0  0
    0.5650    9.1600   -5.5559 C   0  0  0  0  0
    8.8582    6.5197   -4.0612 C   0  0  0  0  0
    9.2834    5.4703   -3.0292 C   0  0  0  0  0
    8.8203    4.0697   -3.3195 C   0  0  0  0  0
    8.0109    3.6953   -4.1488 O   0  0  0  0  0
    9.4143    3.1749   -2.5000 O   0  0  0  0  0
    6.5328    7.4054    4.0443 H   0  0  0  0  0
    7.1446    8.1990    2.5845 H   0  0  0  0  0
    7.1219    6.4302    2.7007 H   0  0  0  0  0
    4.6305    6.4499    2.7576 H   0  0  0  0  0
    4.8577    9.4870    2.4509 H   0  0  0  0  0
    4.3841    8.6296    3.9279 H   0  0  0  0  0
    3.3585    8.5418    2.4900 H   0  0  0  0  0
    5.7064    8.1497    0.4442 H   0  0  0  0  0
    4.1335    7.3994    0.4622 H   0  0  0  0  0
    6.8371    5.9541    0.4817 H   0  0  0  0  0
    6.8376    3.9654    1.6611 H   0  0  0  0  0
    5.8074    1.8255    2.3151 H   0  0  0  0  0
    3.4798    1.3031    1.6423 H   0  0  0  0  0
    2.1809    2.9055    0.3243 H   0  0  0  0  0
    1.2558    4.4967   -1.0068 H   0  0  0  0  0
    1.3346    6.2594   -0.9196 H   0  0  0  0  0
    1.3415    5.3376    0.5901 H   0  0  0  0  0
    5.0380    5.5388   -1.7204 H   0  0  0  0  0
    7.8347    6.7033   -6.5297 H   0  0  0  0  0
    5.5177    6.8489   -7.2666 H   0  0  0  0  0
    4.1969    6.9960   -3.1844 H   0  0  0  0  0
    2.6991    6.0909   -5.1052 H   0  0  0  0  0
    3.2535    6.4057   -6.7655 H   0  0  0  0  0
    1.2921    6.4420   -7.4790 H   0  0  0  0  0
   -1.0634    6.6975   -8.0609 H   0  0  0  0  0
   -2.4184    8.5203   -7.0657 H   0  0  0  0  0
   -1.3705   10.1079   -5.4695 H   0  0  0  0  0
    1.0199    9.8617   -4.8617 H   0  0  0  0  0
    9.2433    7.4993   -3.7515 H   0  0  0  0  0
    9.3985    6.2728   -4.9867 H   0  0  0  0  0
    8.9587    5.7272   -2.0200 H   0  0  0  0  0
   10.3811    5.4508   -3.0178 H   0  0  0  0  0
    9.0136    2.3179   -2.7532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600209

>  <PubChem CID>
23016807

>  <Formula>
C29H33NO5

>  <Molecular Weight>
475.585000

>  <IUPAC Name>
3-[2-[[1-(2-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C1=CC=CC=C1OC)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <Isomeric SMILES>
CC(C)CC(C1=CC=CC=C1OC)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H33NO5/c1-20(2)17-26(24-11-7-8-12-27(24)34-3)30-29(33)25-18-21(13-14-22(25)15-16-28(31)32)19-35-23-9-5-4-6-10-23/h4-14,18,20,26H,15-17,19H2,1-3H3,(H,30,33)(H,31,32)

>  <InChI Key>
ALGGHMKJRRYWGC-UHFFFAOYSA-N

