
 CHEMBL3759551

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.4411    1.5210    1.1514 C   0  0  0  0  0
    1.6921    1.3777   -0.3500 C   0  0  0  0  0
    0.3871    1.6621   -1.1049 C   0  0  0  0  0
    2.8027    2.3132   -0.8833 C   0  0  0  0  0
    4.2474    2.0652   -0.3788 C   0  0  0  0  0
    4.7676    0.6418   -0.6095 C   0  0  0  0  0
    4.9267    0.3130   -2.0916 C   0  0  0  0  0
    5.7132    1.3039   -2.8337 N   0  0  0  0  0
    5.4500    2.7182   -2.5284 C   0  0  0  0  0
    5.2290    3.0264   -1.0544 C   0  0  0  0  0
    6.2555    0.8540   -4.0663 C   0  0  0  0  0
    6.3238   -0.3381   -4.3553 O   0  0  0  0  0
    6.6860    1.8701   -4.8858 N   0  0  0  0  0
    7.3373    1.8351   -6.1329 C   0  0  0  0  0
    7.7018    3.0947   -6.6243 C   0  0  0  0  0
    8.4607    3.2238   -7.7835 C   0  0  0  0  0
    8.7219    2.1014   -8.5552 C   0  0  0  0  0
    8.3719    0.8290   -8.0813 C   0  0  0  0  0
    7.6777    0.6956   -6.8636 C   0  0  0  0  0
    8.6671   -0.3407   -8.7625 O   0  0  0  0  0
    9.6999   -0.3222   -9.6768 C   0  0  0  0  0
    9.4591   -0.8149  -10.9619 C   0  0  0  0  0
   10.4499   -0.7772  -11.9383 C   0  0  0  0  0
   11.6922   -0.2460  -11.6159 C   0  0  0  0  0
   11.9672    0.2138  -10.3310 C   0  0  0  0  0
   10.9775    0.1508   -9.3484 C   0  0  0  0  0
   12.6438   -0.1759  -12.5557 F   0  0  0  0  0
    8.2553   -1.3110  -11.2826 F   0  0  0  0  0
    8.9819    4.4215   -8.2218 O   0  0  0  0  0
    9.3762    5.3455   -7.2752 C   0  0  0  0  0
    9.1272    6.6833   -7.5795 C   0  0  0  0  0
    9.4079    7.6769   -6.6392 C   0  0  0  0  0
    9.9314    7.3318   -5.3871 C   0  0  0  0  0
   10.2493    5.9976   -5.1095 C   0  0  0  0  0
   10.0004    5.0098   -6.0661 C   0  0  0  0  0
   10.1134    8.4042   -4.3822 C   0  0  0  0  0
   10.1120    9.5991   -4.6044 O   0  0  0  0  0
   10.2018    7.9205   -3.1299 O   0  0  0  0  0
    4.2792    2.3609    1.0209 O   0  0  0  0  0
    2.2930    1.1675    1.7377 H   0  0  0  0  0
    0.5782    0.9203    1.4593 H   0  0  0  0  0
    1.2386    2.5624    1.4238 H   0  0  0  0  0
    1.9624    0.3366   -0.5575 H   0  0  0  0  0
    0.0708    2.7029   -0.9751 H   0  0  0  0  0
   -0.4209    1.0149   -0.7478 H   0  0  0  0  0
    0.5107    1.4757   -2.1771 H   0  0  0  0  0
    2.5212    3.3451   -0.6289 H   0  0  0  0  0
    2.7856    2.2561   -1.9781 H   0  0  0  0  0
    4.1245   -0.0965   -0.1183 H   0  0  0  0  0
    5.7444    0.5347   -0.1167 H   0  0  0  0  0
    5.3933   -0.6741   -2.1840 H   0  0  0  0  0
    3.9467    0.2475   -2.5786 H   0  0  0  0  0
    6.3052    3.3280   -2.8355 H   0  0  0  0  0
    4.5904    3.0285   -3.1326 H   0  0  0  0  0
    6.1963    2.9782   -0.5345 H   0  0  0  0  0
    4.8958    4.0658   -0.9369 H   0  0  0  0  0
    6.5131    2.7990   -4.5562 H   0  0  0  0  0
    7.4331    3.9889   -6.0681 H   0  0  0  0  0
    9.2294    2.2369   -9.5052 H   0  0  0  0  0
    7.4149   -0.2978   -6.5102 H   0  0  0  0  0
   10.2535   -1.1465  -12.9380 H   0  0  0  0  0
   12.9472    0.6232  -10.1044 H   0  0  0  0  0
   11.1934    0.5034   -8.3434 H   0  0  0  0  0
    8.6902    6.9501   -8.5387 H   0  0  0  0  0
    9.1902    8.7161   -6.8755 H   0  0  0  0  0
   10.6787    5.7168   -4.1502 H   0  0  0  0  0
   10.2586    3.9784   -5.8369 H   0  0  0  0  0
   10.2475    8.7253   -2.5713 H   0  0  0  0  0
    5.1685    2.1635    1.3620 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
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 11 13  1  0  0  0
 11 12  2  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
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 25 62  1  0  0  0
 26 63  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 68  1  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3759551

>  <PubChem CID>
90309065

>  <Formula>
C29H30F2N2O6

>  <Molecular Weight>
540.564000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C29H30F2N2O6/c1-18(2)17-29(37)9-11-33(12-10-29)28(36)32-21-14-23(38-22-6-3-19(4-7-22)27(34)35)16-24(15-21)39-26-8-5-20(30)13-25(26)31/h3-8,13-16,18,37H,9-12,17H2,1-2H3,(H,32,36)(H,34,35)

>  <InChI Key>
AAAQLZOAUALGQJ-UHFFFAOYSA-N

