
 CHEMBL434247

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.2906    0.4835    1.3662 C   0  0  0  0  0
    3.5590   -0.3381    0.1032 C   0  0  0  0  0
    2.2665   -1.0328   -0.3743 C   0  0  0  0  0
    2.4041   -2.0346   -1.5164 C   0  0  0  0  0
    3.3438   -3.0774   -1.3512 C   0  0  0  0  0
    3.4849   -4.0930   -2.2961 C   0  0  0  0  0
    2.6793   -4.0992   -3.4238 C   0  0  0  0  0
    1.7325   -3.0900   -3.6023 C   0  0  0  0  0
    1.5622   -2.0442   -2.6662 C   0  0  0  0  0
    0.5209   -1.0255   -2.9502 C   0  0  0  0  0
   -0.8047   -1.3818   -3.2892 C   0  0  0  0  0
   -1.7941   -0.4201   -3.5745 C   0  0  0  0  0
   -1.4367    0.9355   -3.4378 C   0  0  0  0  0
   -0.1302    1.3137   -3.1528 C   0  0  0  0  0
    0.8400    0.3383   -2.9588 C   0  0  0  0  0
   -3.1443   -0.7680   -4.0914 C   0  0  0  0  0
   -3.6307   -0.0402   -5.2047 C   0  0  0  0  0
   -4.9044   -0.2481   -5.7326 C   0  0  0  0  0
   -5.7349   -1.1936   -5.1534 C   0  0  0  0  0
   -5.2806   -1.9442   -4.0686 C   0  0  0  0  0
   -3.9819   -1.7705   -3.5565 C   0  0  0  0  0
   -3.5185   -2.4966   -2.4871 O   0  0  0  0  0
   -3.8752   -3.8818   -2.4240 C   0  0  0  0  0
   -2.9647   -4.7538   -3.2584 C   0  0  0  0  0
   -1.8379   -5.3572   -2.6813 C   0  0  0  0  0
   -1.0003   -6.1732   -3.4440 C   0  0  0  0  0
   -1.2732   -6.3879   -4.7934 C   0  0  0  0  0
   -2.3816   -5.7820   -5.3814 C   0  0  0  0  0
   -3.2220   -4.9702   -4.6202 C   0  0  0  0  0
    4.1465    0.6065   -0.9190 C   0  0  0  0  0
    3.5785    1.5201   -1.4924 O   0  0  0  0  0
    5.4767    0.4415   -1.0685 O   0  0  0  0  0
    4.1815    1.0461    1.6664 H   0  0  0  0  0
    3.0012   -0.1649    2.1987 H   0  0  0  0  0
    2.4859    1.2099    1.2024 H   0  0  0  0  0
    4.3197   -1.0881    0.3498 H   0  0  0  0  0
    1.5152   -0.2714   -0.5930 H   0  0  0  0  0
    1.8482   -1.5985    0.4707 H   0  0  0  0  0
    3.9665   -3.1249   -0.4604 H   0  0  0  0  0
    4.2154   -4.8824   -2.1422 H   0  0  0  0  0
    2.7771   -4.8883   -4.1640 H   0  0  0  0  0
    1.1121   -3.1221   -4.4976 H   0  0  0  0  0
   -1.0602   -2.4373   -3.3632 H   0  0  0  0  0
   -2.1774    1.7166   -3.5924 H   0  0  0  0  0
    0.1402    2.3648   -3.1003 H   0  0  0  0  0
    1.8646    0.6557   -2.8036 H   0  0  0  0  0
   -3.0009    0.7117   -5.6780 H   0  0  0  0  0
   -5.2434    0.3400   -6.5804 H   0  0  0  0  0
   -6.7396   -1.3439   -5.5394 H   0  0  0  0  0
   -5.9782   -2.6440   -3.6232 H   0  0  0  0  0
   -4.9245   -4.0845   -2.6597 H   0  0  0  0  0
   -3.7745   -4.1756   -1.3716 H   0  0  0  0  0
   -1.6043   -5.1927   -1.6317 H   0  0  0  0  0
   -0.1326   -6.6379   -2.9835 H   0  0  0  0  0
   -0.6209   -7.0228   -5.3863 H   0  0  0  0  0
   -2.5907   -5.9413   -6.4379 H   0  0  0  0  0
   -4.0798   -4.5033   -5.0999 H   0  0  0  0  0
    5.7354    1.1643   -1.6808 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 30  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434247

>  <PubChem CID>
21362849

>  <Formula>
C29H26O3

>  <Molecular Weight>
422.524000

>  <IUPAC Name>
2-methyl-3-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]propanoic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=CC=CC=C1C2=CC(=CC=C2)C3=CC=CC=C3OCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
CC(CC1=CC=CC=C1C2=CC(=CC=C2)C3=CC=CC=C3OCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H26O3/c1-21(29(30)31)18-23-12-5-6-15-26(23)24-13-9-14-25(19-24)27-16-7-8-17-28(27)32-20-22-10-3-2-4-11-22/h2-17,19,21H,18,20H2,1H3,(H,30,31)

>  <InChI Key>
BWEWSCNBSSRZNC-UHFFFAOYSA-N

