
 CHEMBL221664

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.3841    6.4256    3.2586 C   0  0  0  0  0
    1.0818    5.1319    2.8713 C   0  0  0  0  0
    2.1463    5.3640    1.7996 C   0  0  0  0  0
    2.8406    4.0557    1.4271 C   0  0  0  0  0
    3.8744    4.2441    0.4211 N   0  0  0  0  0
    5.1764    4.5210    0.7158 C   0  0  0  0  0
    5.9107    4.6101   -0.4584 C   0  0  0  0  0
    4.9837    4.3205   -1.5227 C   0  0  0  0  0
    3.7172    4.1302   -0.9400 C   0  0  0  0  0
    2.5660    3.8659   -1.7025 C   0  0  0  0  0
    2.7048    3.7688   -3.0818 C   0  0  0  0  0
    3.9341    3.9203   -3.6967 C   0  0  0  0  0
    5.0738    4.1935   -2.9294 C   0  0  0  0  0
    1.6229    3.5122   -3.8300 F   0  0  0  0  0
    7.3945    4.9447   -0.4329 C   0  0  0  0  0
    8.2309    4.6531   -1.6868 C   0  0  0  0  0
    8.3304    5.8167   -2.6820 C   0  0  0  0  0
    8.6261    7.1201   -2.0763 N   0  0  0  0  0
    7.6207    7.4025   -1.0433 C   0  0  0  0  0
    7.6325    6.3774    0.0849 C   0  0  0  0  0
   10.0297    7.2378   -1.6230 C   0  0  0  0  0
   10.3783    8.6629   -1.1594 C   0  0  0  0  0
   11.7422    8.7594   -0.7330 O   0  0  0  0  0
   12.1588   10.0052   -0.3180 C   0  0  0  0  0
   11.3169   11.1324   -0.3037 C   0  0  0  0  0
   11.7689   12.3751    0.1481 C   0  0  0  0  0
   13.0726   12.5182    0.6007 C   0  0  0  0  0
   13.9232   11.4147    0.6028 C   0  0  0  0  0
   13.4802   10.1596    0.1395 C   0  0  0  0  0
   14.4787    9.0658    0.2127 C   0  0  0  0  0
   15.4071    9.0257    1.0003 O   0  0  0  0  0
   14.3565    8.1368   -0.7486 O   0  0  0  0  0
   -0.3714    6.2327    4.0268 H   0  0  0  0  0
   -0.1163    6.8753    2.3953 H   0  0  0  0  0
    1.0982    7.1518    3.6599 H   0  0  0  0  0
    0.3359    4.4167    2.5054 H   0  0  0  0  0
    1.5422    4.6918    3.7637 H   0  0  0  0  0
    2.8866    6.0867    2.1656 H   0  0  0  0  0
    1.6863    5.8095    0.9089 H   0  0  0  0  0
    2.1247    3.3198    1.0459 H   0  0  0  0  0
    3.3215    3.6099    2.3064 H   0  0  0  0  0
    5.4940    4.6500    1.7433 H   0  0  0  0  0
    1.5910    3.7343   -1.2478 H   0  0  0  0  0
    4.0082    3.8244   -4.7752 H   0  0  0  0  0
    6.0215    4.2896   -3.4436 H   0  0  0  0  0
    7.7957    4.2699    0.3403 H   0  0  0  0  0
    7.8812    3.7483   -2.1959 H   0  0  0  0  0
    9.2530    4.4207   -1.3570 H   0  0  0  0  0
    9.0758    5.5787   -3.4511 H   0  0  0  0  0
    7.3880    5.9209   -3.2289 H   0  0  0  0  0
    7.7465    8.4101   -0.6351 H   0  0  0  0  0
    6.6266    7.4230   -1.5100 H   0  0  0  0  0
    8.5961    6.4129    0.6077 H   0  0  0  0  0
    6.8859    6.6665    0.8341 H   0  0  0  0  0
   10.7002    6.9924   -2.4574 H   0  0  0  0  0
   10.2790    6.5215   -0.8317 H   0  0  0  0  0
    9.7440    8.9314   -0.3089 H   0  0  0  0  0
   10.2046    9.3457   -2.0002 H   0  0  0  0  0
   10.2842   11.0843   -0.6352 H   0  0  0  0  0
   11.0938   13.2277    0.1465 H   0  0  0  0  0
   13.4261   13.4839    0.9521 H   0  0  0  0  0
   14.9432   11.5349    0.9650 H   0  0  0  0  0
   15.1032    7.5270   -0.5805 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  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 42  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 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 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 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL221664

>  <PubChem CID>
11189839

>  <Formula>
C26H31FN2O3

>  <Molecular Weight>
438.543000

>  <IUPAC Name>
2-[2-[4-(1-butyl-6-fluoroindol-3-yl)piperidin-1-yl]ethoxy]benzoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C=C(C2=C1C=C(C=C2)F)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCN1C=C(C2=C1C=C(C=C2)F)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H31FN2O3/c1-2-3-12-29-18-23(21-9-8-20(27)17-24(21)29)19-10-13-28(14-11-19)15-16-32-25-7-5-4-6-22(25)26(30)31/h4-9,17-19H,2-3,10-16H2,1H3,(H,30,31)

>  <InChI Key>
ZMOAWDWBPDLQAJ-UHFFFAOYSA-N

