
 CHEMBL2048615

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.0310   -0.0442   -0.3678 C   0  0  0  0  0
    2.5363   -0.0590   -0.2872 C   0  0  0  0  0
    3.2010    1.1717   -0.1259 C   0  0  0  0  0
    4.5901    1.2450   -0.0407 C   0  0  0  0  0
    5.3316    0.0719   -0.1301 C   0  0  0  0  0
    4.7035   -1.1709   -0.3323 C   0  0  0  0  0
    3.2878   -1.2540   -0.4053 C   0  0  0  0  0
    2.6310   -2.5618   -0.6133 C   0  0  0  0  0
    2.7090   -3.5659    0.3664 C   0  0  0  0  0
    2.1986   -4.8540    0.1408 C   0  0  0  0  0
    1.5243   -5.1128   -1.0574 C   0  0  0  0  0
    1.4049   -4.1177   -2.0274 C   0  0  0  0  0
    1.9692   -2.8586   -1.8137 C   0  0  0  0  0
    2.3897   -5.9307    1.1794 C   0  0  0  0  0
    1.3239   -5.9100    2.1201 O   0  0  0  0  0
    0.3311   -6.8423    2.0499 C   0  0  0  0  0
   -0.6813   -6.6625    2.9961 C   0  0  0  0  0
   -1.7684   -7.5359    3.0604 C   0  0  0  0  0
   -1.8601   -8.6098    2.1708 C   0  0  0  0  0
   -0.8427   -8.7957    1.2284 C   0  0  0  0  0
    0.2441   -7.9155    1.1656 C   0  0  0  0  0
   -3.0168   -9.5716    2.2493 C   0  0  0  0  0
   -2.7336  -10.7056    3.2229 C   0  0  0  0  0
   -3.9098  -11.6311    3.2704 C   0  0  0  0  0
   -4.8927  -11.5105    3.9799 O   0  0  0  0  0
   -3.8181  -12.6388    2.3830 O   0  0  0  0  0
    5.5867   -2.3902   -0.4446 C   0  0  0  0  0
    5.0946    2.5092    0.0994 O   0  0  0  0  0
    6.5042    2.6608    0.2912 C   0  0  0  0  0
    7.2289    2.6457   -1.0255 C   0  0  0  0  0
    7.8995    3.8870   -1.5588 C   0  0  0  0  0
    8.7338    2.7454   -1.0506 C   0  0  0  0  0
    0.5946   -0.8587    0.2185 H   0  0  0  0  0
    0.7084   -0.1262   -1.4103 H   0  0  0  0  0
    0.6222    0.8878    0.0383 H   0  0  0  0  0
    2.6268    2.0943   -0.0616 H   0  0  0  0  0
    6.4151    0.0911   -0.0733 H   0  0  0  0  0
    3.2063   -3.3472    1.3107 H   0  0  0  0  0
    1.0925   -6.0918   -1.2479 H   0  0  0  0  0
    0.8855   -4.3264   -2.9591 H   0  0  0  0  0
    1.8982   -2.1061   -2.5963 H   0  0  0  0  0
    3.3080   -5.7162    1.7412 H   0  0  0  0  0
    2.5813   -6.9032    0.7167 H   0  0  0  0  0
   -0.6223   -5.8284    3.6917 H   0  0  0  0  0
   -2.5392   -7.3686    3.8091 H   0  0  0  0  0
   -0.8870   -9.6309    0.5322 H   0  0  0  0  0
    0.9958   -8.1123    0.4113 H   0  0  0  0  0
   -3.2312   -9.9704    1.2491 H   0  0  0  0  0
   -3.9241   -9.0293    2.5461 H   0  0  0  0  0
   -2.5524  -10.3323    4.2379 H   0  0  0  0  0
   -1.8376  -11.2710    2.9396 H   0  0  0  0  0
   -4.6489  -13.1438    2.5098 H   0  0  0  0  0
    5.2590   -3.0443   -1.2585 H   0  0  0  0  0
    5.5869   -2.9440    0.4993 H   0  0  0  0  0
    6.6222   -2.1114   -0.6689 H   0  0  0  0  0
    6.9003    1.9151    0.9908 H   0  0  0  0  0
    6.6461    3.6305    0.7825 H   0  0  0  0  0
    6.7712    1.9802   -1.7488 H   0  0  0  0  0
    7.8655    4.7954   -0.9687 H   0  0  0  0  0
    7.8649    4.0558   -2.6296 H   0  0  0  0  0
    9.2668    2.1420   -1.7773 H   0  0  0  0  0
    9.2640    2.8817   -0.1150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  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 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048615

>  <PubChem CID>
57413289

>  <Formula>
C28H30O4

>  <Molecular Weight>
430.544000

>  <IUPAC Name>
3-[4-[[3-[4-(cyclopropylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC=C(C=C3)CCC(=O)O)C)OCC4CC4

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC=C(C=C3)CCC(=O)O)C)OCC4CC4

>  <InChI Std. ID>
InChI=1S/C28H30O4/c1-19-14-26(32-17-22-6-7-22)15-20(2)28(19)24-5-3-4-23(16-24)18-31-25-11-8-21(9-12-25)10-13-27(29)30/h3-5,8-9,11-12,14-16,22H,6-7,10,13,17-18H2,1-2H3,(H,29,30)

>  <InChI Key>
IHBBHILGMLKXMF-UHFFFAOYSA-N

