
 CHEMBL591034

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.5582   -2.2046  -10.2541 C   0  0  0  0  0
    6.6131   -1.3328   -9.9981 C   0  0  0  0  0
    7.1145   -1.2104   -8.7021 C   0  0  0  0  0
    6.5721   -1.9564   -7.6412 C   0  0  0  0  0
    5.5079   -2.8243   -7.9140 C   0  0  0  0  0
    5.0072   -2.9481   -9.2134 C   0  0  0  0  0
    7.1646   -1.7538   -6.2645 C   0  0  0  0  0
    6.6054   -2.6121   -5.1217 C   0  0  0  0  0
    7.3251   -2.4015   -3.8761 N   0  0  0  0  0
    7.2316   -1.2095   -3.1850 C   0  0  0  0  0
    6.4959   -0.2956   -3.5388 O   0  0  0  0  0
    8.1054   -1.0683   -1.9807 C   0  0  0  0  0
    7.7074   -0.3078   -0.8614 C   0  0  0  0  0
    8.6184   -0.1373    0.1960 C   0  0  0  0  0
    9.8736   -0.7447    0.1714 C   0  0  0  0  0
   10.2552   -1.5425   -0.9123 C   0  0  0  0  0
    9.3806   -1.6672   -1.9995 C   0  0  0  0  0
   11.5960   -2.2346   -0.9082 C   0  0  0  0  0
   12.5717   -1.3511   -1.4532 O   0  0  0  0  0
   13.8659   -1.6173   -1.0937 C   0  0  0  0  0
   14.3536   -2.8635   -0.6958 C   0  0  0  0  0
   15.6900   -3.0027   -0.3106 C   0  0  0  0  0
   16.5440   -1.9011   -0.3385 C   0  0  0  0  0
   16.0697   -0.6647   -0.7691 C   0  0  0  0  0
   14.7348   -0.5258   -1.1534 C   0  0  0  0  0
    6.3406    0.3281   -0.7243 C   0  0  0  0  0
    6.3097    1.7811   -1.1938 C   0  0  0  0  0
    4.9510    2.3767   -0.9683 C   0  0  0  0  0
    3.9083    1.7878   -0.7297 O   0  0  0  0  0
    4.9635    3.7218   -1.0499 O   0  0  0  0  0
    5.1638   -2.2994  -11.2616 H   0  0  0  0  0
    7.0424   -0.7439  -10.8040 H   0  0  0  0  0
    7.9340   -0.5177   -8.5168 H   0  0  0  0  0
    5.0416   -3.4127   -7.1292 H   0  0  0  0  0
    4.1786   -3.6229   -9.4107 H   0  0  0  0  0
    7.0428   -0.6935   -6.0102 H   0  0  0  0  0
    8.2455   -1.9376   -6.3329 H   0  0  0  0  0
    6.6970   -3.6779   -5.3586 H   0  0  0  0  0
    5.5468   -2.3880   -4.9480 H   0  0  0  0  0
    7.8418   -3.1751   -3.4830 H   0  0  0  0  0
    8.3484    0.4688    1.0592 H   0  0  0  0  0
   10.5556   -0.5932    1.0066 H   0  0  0  0  0
    9.7168   -2.2164   -2.8759 H   0  0  0  0  0
   11.5438   -3.1484   -1.5144 H   0  0  0  0  0
   11.8313   -2.5183    0.1249 H   0  0  0  0  0
   13.7211   -3.7454   -0.6802 H   0  0  0  0  0
   16.0635   -3.9705    0.0129 H   0  0  0  0  0
   17.5811   -2.0090   -0.0300 H   0  0  0  0  0
   16.7344    0.1941   -0.8019 H   0  0  0  0  0
   14.3648    0.4408   -1.4842 H   0  0  0  0  0
    6.0422    0.2843    0.3330 H   0  0  0  0  0
    5.5823   -0.2740   -1.2377 H   0  0  0  0  0
    6.5524    1.8674   -2.2573 H   0  0  0  0  0
    7.0417    2.3686   -0.6271 H   0  0  0  0  0
    4.0296    3.9746   -0.9017 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  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 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  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 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL591034

>  <PubChem CID>
23017563

>  <Formula>
C25H25NO4

>  <Molecular Weight>
403.478000

>  <IUPAC Name>
3-[4-(phenoxymethyl)-2-(2-phenylethylcarbamoyl)phenyl]propanoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C25H25NO4/c27-24(28)14-13-21-12-11-20(18-30-22-9-5-2-6-10-22)17-23(21)25(29)26-16-15-19-7-3-1-4-8-19/h1-12,17H,13-16,18H2,(H,26,29)(H,27,28)

>  <InChI Key>
BZUNQYCTNHWATL-UHFFFAOYSA-N

