
 CHEMBL385133

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.7392    9.9962   -7.3196 C   0  0  0  0  0
    3.1671    9.6886   -6.0549 O   0  0  0  0  0
    3.6222    8.4283   -5.5547 C   0  0  0  0  0
    3.0373    8.2250   -4.1627 C   0  0  0  0  0
    3.3074    6.9050   -3.6228 N   0  0  0  0  0
    4.4087    6.5917   -2.8669 C   0  0  0  0  0
    4.3223    5.2697   -2.4721 C   0  0  0  0  0
    3.0955    4.7671   -3.0315 C   0  0  0  0  0
    2.4889    5.8050   -3.7472 C   0  0  0  0  0
    1.2673    5.6318   -4.4184 C   0  0  0  0  0
    0.6599    4.3799   -4.3455 C   0  0  0  0  0
    1.2304    3.3294   -3.6439 C   0  0  0  0  0
    2.4502    3.5098   -2.9849 C   0  0  0  0  0
   -0.5101    4.1880   -4.9706 F   0  0  0  0  0
    5.2863    4.4578   -1.6281 C   0  0  0  0  0
    6.2374    3.6164   -2.4847 C   0  0  0  0  0
    7.3958    4.4398   -3.0461 C   0  0  0  0  0
    8.1740    5.0731   -1.9715 N   0  0  0  0  0
    7.3192    5.9504   -1.1504 C   0  0  0  0  0
    6.0831    5.2483   -0.5853 C   0  0  0  0  0
    9.2919    5.8783   -2.5131 C   0  0  0  0  0
   10.3844    5.0978   -3.2642 C   0  0  0  0  0
   11.4035    6.0439   -3.6163 O   0  0  0  0  0
   12.6547    5.5696   -3.8914 C   0  0  0  0  0
   13.2558    4.5651   -3.1222 C   0  0  0  0  0
   14.5584    4.1368   -3.3940 C   0  0  0  0  0
   15.2838    4.7167   -4.4291 C   0  0  0  0  0
   14.7079    5.7312   -5.1905 C   0  0  0  0  0
   13.4020    6.1748   -4.9184 C   0  0  0  0  0
   12.8979    7.2672   -5.7869 C   0  0  0  0  0
   13.2494    7.4668   -6.9400 O   0  0  0  0  0
   12.0760    8.1248   -5.1616 O   0  0  0  0  0
    3.2735   10.9124   -7.6932 H   0  0  0  0  0
    3.5540    9.1919   -8.0380 H   0  0  0  0  0
    4.8142   10.1694   -7.2142 H   0  0  0  0  0
    4.7180    8.4209   -5.5112 H   0  0  0  0  0
    3.2952    7.6323   -6.2340 H   0  0  0  0  0
    1.9530    8.3841   -4.1661 H   0  0  0  0  0
    3.4462    8.9673   -3.4663 H   0  0  0  0  0
    5.1548    7.3479   -2.6690 H   0  0  0  0  0
    0.7932    6.4322   -4.9745 H   0  0  0  0  0
    0.7238    2.3703   -3.6090 H   0  0  0  0  0
    2.8939    2.6842   -2.4359 H   0  0  0  0  0
    4.6583    3.7578   -1.0577 H   0  0  0  0  0
    5.6998    3.1322   -3.3089 H   0  0  0  0  0
    6.6475    2.8063   -1.8658 H   0  0  0  0  0
    8.0333    3.7485   -3.6082 H   0  0  0  0  0
    7.0217    5.1868   -3.7569 H   0  0  0  0  0
    7.9032    6.3213   -0.2980 H   0  0  0  0  0
    7.0192    6.8341   -1.7222 H   0  0  0  0  0
    6.4212    4.5457    0.1893 H   0  0  0  0  0
    5.4429    5.9797   -0.0767 H   0  0  0  0  0
    9.7913    6.3889   -1.6777 H   0  0  0  0  0
    8.9155    6.6797   -3.1638 H   0  0  0  0  0
    9.9929    4.6664   -4.1917 H   0  0  0  0  0
   10.7417    4.2886   -2.6225 H   0  0  0  0  0
   12.7463    4.1186   -2.2742 H   0  0  0  0  0
   15.0099    3.3581   -2.7835 H   0  0  0  0  0
   16.2998    4.3898   -4.6353 H   0  0  0  0  0
   15.2854    6.1916   -5.9907 H   0  0  0  0  0
   11.8788    8.8044   -5.8366 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
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  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>
CHEMBL385133

>  <PubChem CID>
11362693

>  <Formula>
C25H29FN2O4

>  <Molecular Weight>
440.515000

>  <IUPAC Name>
2-[2-[4-[6-fluoro-1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCCN1C=C(C2=C1C=C(C=C2)F)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
COCCN1C=C(C2=C1C=C(C=C2)F)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H29FN2O4/c1-31-14-13-28-17-22(20-7-6-19(26)16-23(20)28)18-8-10-27(11-9-18)12-15-32-24-5-3-2-4-21(24)25(29)30/h2-7,16-18H,8-15H2,1H3,(H,29,30)

>  <InChI Key>
DDRDBIHCGXAAID-UHFFFAOYSA-N

