
 CHEMBL3753790

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.5147   -1.6710    4.3301 C   0  0  0  0  0
    3.7628   -3.0908    4.3758 N   0  0  0  0  0
    3.9147   -3.8288    5.5166 C   0  0  0  0  0
    4.1341   -5.1140    5.0869 C   0  0  0  0  0
    4.1226   -5.1747    3.7199 N   0  0  0  0  0
    3.9019   -3.9403    3.3010 C   0  0  0  0  0
    3.8350   -3.4973    1.8550 C   0  0  0  0  0
    4.7778   -4.3334    0.9766 C   0  0  0  0  0
    6.2097   -4.0687    1.3387 C   0  0  0  0  0
    6.6613   -3.0730    1.8796 O   0  0  0  0  0
    7.0358   -5.0403    0.9037 O   0  0  0  0  0
    2.4193   -3.5180    1.2806 C   0  0  0  0  0
    1.4567   -4.4658    1.6641 C   0  0  0  0  0
    0.1673   -4.4528    1.1137 C   0  0  0  0  0
   -0.1725   -3.4997    0.1594 C   0  0  0  0  0
    0.7843   -2.5671   -0.2446 C   0  0  0  0  0
    2.0677   -2.5746    0.3036 C   0  0  0  0  0
   -1.3839   -3.3528   -0.4448 O   0  0  0  0  0
   -2.3939   -4.3380   -0.2167 C   0  0  0  0  0
   -3.6328   -3.9608   -1.0033 C   0  0  0  0  0
   -4.9031   -4.3497   -0.5654 C   0  0  0  0  0
   -6.0382   -3.9407   -1.2616 C   0  0  0  0  0
   -5.9198   -3.1196   -2.3885 C   0  0  0  0  0
   -4.6619   -2.7202   -2.8731 C   0  0  0  0  0
   -3.5352   -3.2065   -2.1873 C   0  0  0  0  0
   -4.5300   -1.7903   -4.0304 C   0  0  0  0  0
   -5.3827   -1.9341   -5.1455 C   0  0  0  0  0
   -5.3180   -1.0643   -6.2375 C   0  0  0  0  0
   -4.3838   -0.0375   -6.2509 C   0  0  0  0  0
   -3.5200    0.1295   -5.1696 C   0  0  0  0  0
   -3.5938   -0.7209   -4.0565 C   0  0  0  0  0
   -2.7879   -0.5759   -2.9555 O   0  0  0  0  0
   -2.0534    0.6291   -2.8048 C   0  0  0  0  0
    3.2197   -1.3221    5.3230 H   0  0  0  0  0
    2.7060   -1.4717    3.6230 H   0  0  0  0  0
    4.4356   -1.1718    4.0177 H   0  0  0  0  0
    3.8605   -3.3970    6.5059 H   0  0  0  0  0
    4.3036   -5.9974    5.6888 H   0  0  0  0  0
    4.1774   -2.4531    1.8210 H   0  0  0  0  0
    4.6607   -4.0723   -0.0812 H   0  0  0  0  0
    4.5669   -5.4049    1.0852 H   0  0  0  0  0
    7.9258   -4.7558    1.1982 H   0  0  0  0  0
    1.6983   -5.2280    2.4041 H   0  0  0  0  0
   -0.5443   -5.1961    1.4591 H   0  0  0  0  0
    0.5243   -1.8282   -0.9996 H   0  0  0  0  0
    2.7889   -1.8376   -0.0423 H   0  0  0  0  0
   -2.6448   -4.3542    0.8521 H   0  0  0  0  0
   -2.0495   -5.3243   -0.5451 H   0  0  0  0  0
   -5.0177   -4.9539    0.3310 H   0  0  0  0  0
   -7.0254   -4.2336   -0.9111 H   0  0  0  0  0
   -6.8303   -2.7723   -2.8713 H   0  0  0  0  0
   -2.5424   -2.9488   -2.5559 H   0  0  0  0  0
   -6.1122   -2.7407   -5.1750 H   0  0  0  0  0
   -5.9962   -1.1955   -7.0760 H   0  0  0  0  0
   -4.3239    0.6343   -7.1024 H   0  0  0  0  0
   -2.7946    0.9352   -5.2228 H   0  0  0  0  0
   -2.7160    1.5000   -2.8209 H   0  0  0  0  0
   -1.2680    0.7114   -3.5632 H   0  0  0  0  0
   -1.5642    0.5982   -1.8271 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3753790

>  <PubChem CID>
127035638

>  <Formula>
C27H26N2O4

>  <Molecular Weight>
442.515000

>  <IUPAC Name>
(3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=CN=C1C(CC(=O)O)C2=CC=C(C=C2)OCC3=CC=CC(=C3)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CN1C=CN=C1[C@@H](CC(=O)O)C2=CC=C(C=C2)OCC3=CC=CC(=C3)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C27H26N2O4/c1-29-15-14-28-27(29)24(17-26(30)31)20-10-12-22(13-11-20)33-18-19-6-5-7-21(16-19)23-8-3-4-9-25(23)32-2/h3-16,24H,17-18H2,1-2H3,(H,30,31)/t24-/m0/s1

>  <InChI Key>
BJDBFWIYNINEJR-DEOSSOPVSA-N

