
 CHEMBL591299

 61 63  0  0  0  0  0  0  0  0999 V2000
    6.1451   -1.8405   -2.5984 C   0  0  0  0  0
    6.9339   -1.3347   -1.3992 C   0  0  0  0  0
    7.0809    0.1899   -1.4423 C   0  0  0  0  0
    7.8834    0.7719   -0.2530 C   0  0  0  0  0
    9.3152    0.2603   -0.1459 C   0  0  0  0  0
   10.1103    0.0083   -1.2763 C   0  0  0  0  0
   11.4244   -0.4440   -1.1417 C   0  0  0  0  0
   11.9743   -0.6234    0.1241 C   0  0  0  0  0
   11.2122   -0.3474    1.2566 C   0  0  0  0  0
    9.8932    0.0933    1.1236 C   0  0  0  0  0
    7.9339    2.2308   -0.3140 N   0  0  0  0  0
    6.8113    3.0198   -0.1697 C   0  0  0  0  0
    5.6990    2.5460    0.0275 O   0  0  0  0  0
    7.0204    4.5036   -0.2770 C   0  0  0  0  0
    6.1400    5.4334    0.3190 C   0  0  0  0  0
    6.4005    6.8096    0.1629 C   0  0  0  0  0
    7.4814    7.2630   -0.5943 C   0  0  0  0  0
    8.3186    6.3526   -1.2403 C   0  0  0  0  0
    8.0931    4.9794   -1.0591 C   0  0  0  0  0
    9.4260    6.8324   -2.1474 C   0  0  0  0  0
   10.6388    6.9408   -1.4077 O   0  0  0  0  0
   11.7432    7.3423   -2.1147 C   0  0  0  0  0
   11.7863    7.6123   -3.4855 C   0  0  0  0  0
   12.9838    8.0067   -4.0901 C   0  0  0  0  0
   14.1437    8.1364   -3.3300 C   0  0  0  0  0
   14.1076    7.8725   -1.9629 C   0  0  0  0  0
   12.9113    7.4766   -1.3594 C   0  0  0  0  0
    4.8873    5.0473    1.0787 C   0  0  0  0  0
    3.6910    4.9032    0.1445 C   0  0  0  0  0
    2.4616    4.5619    0.9281 C   0  0  0  0  0
    1.7387    5.3605    1.5054 O   0  0  0  0  0
    2.2115    3.2434    0.9862 O   0  0  0  0  0
    6.0600   -2.9308   -2.5648 H   0  0  0  0  0
    6.6414   -1.5678   -3.5356 H   0  0  0  0  0
    5.1348   -1.4198   -2.6100 H   0  0  0  0  0
    7.9135   -1.8228   -1.3986 H   0  0  0  0  0
    6.4222   -1.6324   -0.4770 H   0  0  0  0  0
    6.0715    0.6191   -1.4490 H   0  0  0  0  0
    7.5282    0.4983   -2.3954 H   0  0  0  0  0
    7.3439    0.5083    0.6670 H   0  0  0  0  0
    9.7159    0.1518   -2.2790 H   0  0  0  0  0
   12.0181   -0.6547   -2.0276 H   0  0  0  0  0
   12.9978   -0.9735    0.2276 H   0  0  0  0  0
   11.6450   -0.4746    2.2457 H   0  0  0  0  0
    9.3162    0.3092    2.0211 H   0  0  0  0  0
    8.8471    2.6577   -0.2313 H   0  0  0  0  0
    5.7406    7.5456    0.6211 H   0  0  0  0  0
    7.6446    8.3337   -0.7004 H   0  0  0  0  0
    8.7443    4.2824   -1.5822 H   0  0  0  0  0
    9.1476    7.8058   -2.5708 H   0  0  0  0  0
    9.5385    6.1118   -2.9679 H   0  0  0  0  0
   10.9101    7.5256   -4.1187 H   0  0  0  0  0
   13.0091    8.2121   -5.1572 H   0  0  0  0  0
   15.0733    8.4429   -3.8028 H   0  0  0  0  0
   15.0096    7.9739   -1.3654 H   0  0  0  0  0
   12.8902    7.2714   -0.2920 H   0  0  0  0  0
    4.6704    5.8208    1.8283 H   0  0  0  0  0
    5.0503    4.1433    1.6746 H   0  0  0  0  0
    3.8484    4.1434   -0.6293 H   0  0  0  0  0
    3.4917    5.8377   -0.3965 H   0  0  0  0  0
    1.4112    3.1651    1.5438 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
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 24 25  2  0  0  0
 24 53  1  0  0  0
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 25 54  1  0  0  0
 26 27  2  0  0  0
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 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL591299

>  <PubChem CID>
23017035

>  <Formula>
C27H29NO4

>  <Molecular Weight>
431.532000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C27H29NO4/c1-2-9-25(22-10-5-3-6-11-22)28-27(31)24-18-20(14-15-21(24)16-17-26(29)30)19-32-23-12-7-4-8-13-23/h3-8,10-15,18,25H,2,9,16-17,19H2,1H3,(H,28,31)(H,29,30)

>  <InChI Key>
BWFKJMIVJDOCKH-UHFFFAOYSA-N

