
 CHEMBL602337

 64 66  0  0  0  0  0  0  0  0999 V2000
    7.1114   -1.8606   -1.6086 C   0  0  0  0  0
    8.5335   -1.3270   -1.4173 C   0  0  0  0  0
    9.3906   -1.7346   -2.6217 C   0  0  0  0  0
    8.5800    0.2075   -1.2452 C   0  0  0  0  0
    7.8443    0.7866   -0.0158 C   0  0  0  0  0
    8.4377    0.3104    1.3047 C   0  0  0  0  0
    9.5589    0.9186    1.8964 C   0  0  0  0  0
   10.0759    0.4496    3.1064 C   0  0  0  0  0
    9.4999   -0.6527    3.7329 C   0  0  0  0  0
    8.3997   -1.2804    3.1564 C   0  0  0  0  0
    7.8678   -0.7965    1.9593 C   0  0  0  0  0
    7.8752    2.2477   -0.1019 N   0  0  0  0  0
    6.7462    3.0271   -0.2113 C   0  0  0  0  0
    5.6096    2.5690   -0.2403 O   0  0  0  0  0
    6.9862    4.5020   -0.2920 C   0  0  0  0  0
    6.1332    5.4329    0.3338 C   0  0  0  0  0
    6.4141    6.8047    0.1999 C   0  0  0  0  0
    7.5146    7.2475   -0.5339 C   0  0  0  0  0
    8.3648    6.3314   -1.1593 C   0  0  0  0  0
    8.0825    4.9623   -1.0495 C   0  0  0  0  0
    9.5246    6.8266   -1.9877 C   0  0  0  0  0
    9.0225    7.1627   -3.2778 O   0  0  0  0  0
    9.7905    8.0125   -4.0239 C   0  0  0  0  0
   11.1574    8.2345   -3.8513 C   0  0  0  0  0
   11.8262    9.1472   -4.6726 C   0  0  0  0  0
   11.1352    9.8292   -5.6732 C   0  0  0  0  0
    9.7760    9.5911   -5.8636 C   0  0  0  0  0
    9.1089    8.6797   -5.0439 C   0  0  0  0  0
    4.9014    5.0437    1.1232 C   0  0  0  0  0
    3.6547    5.0142    0.2389 C   0  0  0  0  0
    2.4238    4.5737    0.9766 C   0  0  0  0  0
    1.4737    3.9794    0.4916 O   0  0  0  0  0
    2.3629    5.0028    2.2498 O   0  0  0  0  0
    6.4778   -1.6508   -0.7456 H   0  0  0  0  0
    7.1259   -2.9485   -1.7414 H   0  0  0  0  0
    6.6389   -1.4209   -2.4925 H   0  0  0  0  0
    8.9679   -1.8058   -0.5327 H   0  0  0  0  0
    9.0231   -1.2729   -3.5446 H   0  0  0  0  0
    9.3788   -2.8203   -2.7595 H   0  0  0  0  0
   10.4312   -1.4279   -2.4795 H   0  0  0  0  0
    8.1597    0.6690   -2.1492 H   0  0  0  0  0
    9.6312    0.5241   -1.2118 H   0  0  0  0  0
    6.7926    0.4828   -0.0524 H   0  0  0  0  0
   10.0437    1.7704    1.4311 H   0  0  0  0  0
   10.9292    0.9440    3.5592 H   0  0  0  0  0
    9.9077   -1.0217    4.6708 H   0  0  0  0  0
    7.9516   -2.1431    3.6381 H   0  0  0  0  0
    7.0006   -1.2976    1.5353 H   0  0  0  0  0
    8.7718    2.7010   -0.0116 H   0  0  0  0  0
    5.7626    7.5459    0.6625 H   0  0  0  0  0
    7.6925    8.3174   -0.6338 H   0  0  0  0  0
    8.7059    4.2545   -1.5927 H   0  0  0  0  0
   10.2890    6.0453   -2.0761 H   0  0  0  0  0
    9.9667    7.6948   -1.4814 H   0  0  0  0  0
   11.7307    7.7086   -3.0954 H   0  0  0  0  0
   12.8898    9.3247   -4.5327 H   0  0  0  0  0
   11.6563   10.5405   -6.3079 H   0  0  0  0  0
    9.2337   10.1138   -6.6467 H   0  0  0  0  0
    8.0474    8.4965   -5.1925 H   0  0  0  0  0
    4.7645    5.7729    1.9325 H   0  0  0  0  0
    5.0497    4.0894    1.6402 H   0  0  0  0  0
    3.8005    4.3245   -0.6011 H   0  0  0  0  0
    3.4542    6.0063   -0.1844 H   0  0  0  0  0
    1.4907    4.6794    2.5572 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  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 21  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL602337

>  <PubChem CID>
23017731

>  <Formula>
C28H31NO4

>  <Molecular Weight>
445.559000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C28H31NO4/c1-20(2)17-26(23-9-5-3-6-10-23)29-28(32)25-18-21(13-14-22(25)15-16-27(30)31)19-33-24-11-7-4-8-12-24/h3-14,18,20,26H,15-17,19H2,1-2H3,(H,29,32)(H,30,31)

>  <InChI Key>
HSHFSMZZWDOMPK-UHFFFAOYSA-N

