
 CHEMBL3758974

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.8247    1.9586    1.4600 C   0  0  0  0  0
    1.9530    1.7733   -0.0522 C   0  0  0  0  0
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    5.7657    1.4355   -2.8163 N   0  0  0  0  0
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    5.5223    3.2032   -1.0350 C   0  0  0  0  0
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    6.2798   -0.2625   -4.3064 O   0  0  0  0  0
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    7.1699    1.8432   -6.2203 C   0  0  0  0  0
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   12.0942    0.0381   -9.9851 C   0  0  0  0  0
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   13.1303   -0.9316  -12.1042 C   0  0  0  0  0
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   13.2077    0.7045   -9.5484 O   0  0  0  0  0
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    8.7488    4.3669   -8.4106 O   0  0  0  0  0
    9.1781    5.2955   -7.4783 C   0  0  0  0  0
    9.0110    6.6372   -7.8248 C   0  0  0  0  0
    9.3405    7.6395   -6.9098 C   0  0  0  0  0
    9.8359    7.2923   -5.6571 C   0  0  0  0  0
   10.0548    5.9638   -5.3170 C   0  0  0  0  0
    9.7570    4.9626   -6.2425 C   0  0  0  0  0
   10.1061    8.2533   -4.7640 F   0  0  0  0  0
    4.6797    2.6234    1.1137 O   0  0  0  0  0
    2.6827    1.5369    1.9897 H   0  0  0  0  0
    0.9363    1.4429    1.8413 H   0  0  0  0  0
    1.7368    3.0175    1.7256 H   0  0  0  0  0
    2.1412    0.7133   -0.2560 H   0  0  0  0  0
    0.3771    3.1903   -0.5857 H   0  0  0  0  0
   -0.2033    1.5423   -0.2862 H   0  0  0  0  0
    0.6468    1.9167   -1.7896 H   0  0  0  0  0
    2.8732    3.6792   -0.4458 H   0  0  0  0  0
    2.9796    2.5406   -1.7755 H   0  0  0  0  0
    4.3167    0.1616    0.0361 H   0  0  0  0  0
    5.9645    0.7030   -0.0832 H   0  0  0  0  0
    5.4239   -0.5141   -2.0974 H   0  0  0  0  0
    3.9884    0.4552   -2.4055 H   0  0  0  0  0
    6.4690    3.4156   -2.9141 H   0  0  0  0  0
    4.7194    3.2168   -3.0522 H   0  0  0  0  0
    6.5212    3.1012   -0.5882 H   0  0  0  0  0
    5.2606    4.2615   -0.9071 H   0  0  0  0  0
    6.2683    2.8558   -4.7098 H   0  0  0  0  0
    7.1318    3.9981   -6.3191 H   0  0  0  0  0
    9.1378    2.1060   -9.5708 H   0  0  0  0  0
    7.3822   -0.3020   -6.4441 H   0  0  0  0  0
   11.0939    0.6297   -8.1758 H   0  0  0  0  0
   10.6969   -1.8877  -12.4309 H   0  0  0  0  0
    8.7347   -1.6791  -10.9411 H   0  0  0  0  0
   14.9540   -1.2344  -12.2081 H   0  0  0  0  0
   14.6813    1.5066  -10.7434 H   0  0  0  0  0
   13.6596    2.6771   -9.8975 H   0  0  0  0  0
   13.0293    1.8502  -11.3336 H   0  0  0  0  0
    8.6075    6.9012   -8.7987 H   0  0  0  0  0
    9.2018    8.6859   -7.1607 H   0  0  0  0  0
   10.4487    5.7146   -4.3368 H   0  0  0  0  0
    9.9510    3.9271   -5.9717 H   0  0  0  0  0
    5.5770    2.3799    1.3995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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 35 36  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3758974

>  <PubChem CID>
90309119

>  <Formula>
C30H33FN2O7

>  <Molecular Weight>
552.599000

>  <IUPAC Name>
4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]-2-methoxybenzoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1(CCN(CC1)C(=O)NC2=CC(=CC(=C2)OC3=CC(=C(C=C3)C(=O)O)OC)OC4=CC=C(C=C4)F)O

>  <Isomeric SMILES>
CC(C)CC1(CCN(CC1)C(=O)NC2=CC(=CC(=C2)OC3=CC(=C(C=C3)C(=O)O)OC)OC4=CC=C(C=C4)F)O

>  <InChI Std. ID>
InChI=1S/C30H33FN2O7/c1-19(2)18-30(37)10-12-33(13-11-30)29(36)32-21-14-24(39-22-6-4-20(31)5-7-22)16-25(15-21)40-23-8-9-26(28(34)35)27(17-23)38-3/h4-9,14-17,19,37H,10-13,18H2,1-3H3,(H,32,36)(H,34,35)

>  <InChI Key>
AQQGFOMOSGPZED-UHFFFAOYSA-N

