
 CHEMBL221718

 67 70  0  0  0  0  0  0  0  0999 V2000
    2.0693   -1.0447   -3.1856 C   0  0  0  0  0
    2.4305   -1.7601   -1.8962 C   0  0  0  0  0
    2.8128   -0.8522   -0.8636 O   0  0  0  0  0
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    5.7258    1.2565    0.0160 N   0  0  0  0  0
    6.9409    0.6402   -0.1451 C   0  0  0  0  0
    7.9300    1.6001   -0.2151 C   0  0  0  0  0
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    5.8918    2.6230    0.0594 C   0  0  0  0  0
    4.9635    3.6666    0.2264 C   0  0  0  0  0
    5.4311    4.9923    0.2582 C   0  0  0  0  0
    6.7991    5.2482    0.1126 C   0  0  0  0  0
    7.7141    4.2035   -0.0614 C   0  0  0  0  0
    4.4733    6.1427    0.4577 C   0  0  0  0  0
    4.7449    6.8587    1.5846 F   0  0  0  0  0
    4.5096    7.0372   -0.5694 F   0  0  0  0  0
    3.1701    5.7581    0.5683 F   0  0  0  0  0
    9.4266    1.3995   -0.3536 C   0  0  0  0  0
    9.9578    0.1424    0.3541 C   0  0  0  0  0
    9.8637   -1.1220   -0.5015 C   0  0  0  0  0
   10.4606   -0.9863   -1.8340 N   0  0  0  0  0
    9.8251    0.1334   -2.5474 C   0  0  0  0  0
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   15.2191   -4.9920    0.4509 C   0  0  0  0  0
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   17.1050   -3.6625   -0.2345 C   0  0  0  0  0
   16.2374   -2.7138   -0.8101 C   0  0  0  0  0
   16.8148   -1.5007   -1.4354 C   0  0  0  0  0
   16.3230   -0.3900   -1.5086 O   0  0  0  0  0
   18.0322   -1.7422   -1.9634 O   0  0  0  0  0
    1.6155   -1.7402   -3.8975 H   0  0  0  0  0
    2.9561   -0.6109   -3.6579 H   0  0  0  0  0
    1.3705   -0.2247   -2.9920 H   0  0  0  0  0
    3.2200   -2.5021   -2.0605 H   0  0  0  0  0
    1.5500   -2.2986   -1.5306 H   0  0  0  0  0
    4.0118    0.4569   -1.9354 H   0  0  0  0  0
    4.8284   -1.0010   -1.3212 H   0  0  0  0  0
    4.6053   -0.1601    1.0151 H   0  0  0  0  0
    3.6844    1.2231    0.4615 H   0  0  0  0  0
    6.9924   -0.4383   -0.1776 H   0  0  0  0  0
    3.9025    3.4586    0.3406 H   0  0  0  0  0
    7.1678    6.2730    0.1391 H   0  0  0  0  0
    8.7720    4.4268   -0.1673 H   0  0  0  0  0
    9.8819    2.2516    0.1719 H   0  0  0  0  0
    9.4347   -0.0191    1.3047 H   0  0  0  0  0
   11.0107    0.3092    0.6158 H   0  0  0  0  0
   10.2975   -1.9663    0.0437 H   0  0  0  0  0
    8.8180   -1.4150   -0.6341 H   0  0  0  0  0
   10.2647    0.2370   -3.5474 H   0  0  0  0  0
    8.7708   -0.1178   -2.7230 H   0  0  0  0  0
   10.9478    1.8175   -1.8202 H   0  0  0  0  0
    9.3372    2.2275   -2.3719 H   0  0  0  0  0
   12.2872    0.0182   -1.3200 H   0  0  0  0  0
   12.2871   -0.7924   -2.8673 H   0  0  0  0  0
   12.2997   -3.0164   -1.7305 H   0  0  0  0  0
   12.4005   -2.1653   -0.1478 H   0  0  0  0  0
   13.2871   -4.2653   -0.0612 H   0  0  0  0  0
   14.8154   -5.8765    0.9394 H   0  0  0  0  0
   17.2690   -5.5261    0.8357 H   0  0  0  0  0
   18.1817   -3.5152   -0.2673 H   0  0  0  0  0
   18.2810   -0.8819   -2.3584 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 15 18  1  0  0  0
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 15 16  1  0  0  0
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 21 22  1  0  0  0
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 22 25  1  0  0  0
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 25 26  1  0  0  0
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 27 28  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
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 32 33  2  0  0  0
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 33 34  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL221718

>  <PubChem CID>
11443495

>  <Formula>
C27H31F3N2O4

>  <Molecular Weight>
504.550000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOCCN1C=C(C2=C1C=C(C=C2)C(F)(F)F)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCOCCN1C=C(C2=C1C=C(C=C2)C(F)(F)F)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H31F3N2O4/c1-2-35-15-14-32-18-23(21-8-7-20(17-24(21)32)27(28,29)30)19-9-11-31(12-10-19)13-16-36-25-6-4-3-5-22(25)26(33)34/h3-8,17-19H,2,9-16H2,1H3,(H,33,34)

>  <InChI Key>
CDOSJOMPTRDTHQ-UHFFFAOYSA-N

