
 CHEMBL374059

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.6691    4.4040   -3.0002 C   0  0  0  0  0
    1.8116    4.7637   -2.0711 C   0  0  0  0  0
    2.7606    3.6995   -2.0947 O   0  0  0  0  0
    3.8712    3.9609   -1.2335 C   0  0  0  0  0
    4.8618    2.8125   -1.3593 C   0  0  0  0  0
    6.0430    3.0103   -0.5424 N   0  0  0  0  0
    7.1795    3.6369   -0.9854 C   0  0  0  0  0
    8.1339    3.5933    0.0122 C   0  0  0  0  0
    7.5069    2.9448    1.1348 C   0  0  0  0  0
    7.9374    2.6193    2.4398 C   0  0  0  0  0
    7.0699    1.9586    3.3174 C   0  0  0  0  0
    5.7839    1.6179    2.9146 C   0  0  0  0  0
    5.3286    1.9270    1.6305 C   0  0  0  0  0
    6.2078    2.5915    0.7574 C   0  0  0  0  0
    9.5590    4.1040   -0.0418 C   0  0  0  0  0
   10.3667    3.5307   -1.2165 C   0  0  0  0  0
   10.1782    4.3025   -2.5261 C   0  0  0  0  0
   10.3544    5.7567   -2.4061 N   0  0  0  0  0
    9.4771    6.2935   -1.3574 C   0  0  0  0  0
    9.6564    5.6339    0.0104 C   0  0  0  0  0
   11.7547    6.1671   -2.2359 C   0  0  0  0  0
   12.5387    6.0618   -3.5303 C   0  0  0  0  0
   12.4087    7.0575   -4.5150 C   0  0  0  0  0
   13.0983    6.9544   -5.7325 C   0  0  0  0  0
   13.9004    5.8402   -5.9687 C   0  0  0  0  0
   14.0386    4.8459   -5.0034 C   0  0  0  0  0
   13.3658    4.9578   -3.7851 C   0  0  0  0  0
   14.5767    5.6990   -7.1175 F   0  0  0  0  0
   12.9840    7.9960   -6.7742 C   0  0  0  0  0
   13.2306    7.8879   -7.9590 O   0  0  0  0  0
   12.5902    9.1777   -6.2591 O   0  0  0  0  0
   -0.0843    5.1962   -3.0170 H   0  0  0  0  0
    0.1939    3.4702   -2.6827 H   0  0  0  0  0
    1.0369    4.2437   -4.0192 H   0  0  0  0  0
    1.4354    4.9018   -1.0517 H   0  0  0  0  0
    2.2879    5.6908   -2.4085 H   0  0  0  0  0
    3.5174    4.0525   -0.1999 H   0  0  0  0  0
    4.3456    4.9060   -1.5239 H   0  0  0  0  0
    5.1850    2.6979   -2.4015 H   0  0  0  0  0
    4.3977    1.8586   -1.0834 H   0  0  0  0  0
    7.2139    4.0440   -1.9863 H   0  0  0  0  0
    8.9388    2.8766    2.7708 H   0  0  0  0  0
    7.4073    1.7093    4.3199 H   0  0  0  0  0
    5.1224    1.1011    3.6063 H   0  0  0  0  0
    4.3240    1.6534    1.3263 H   0  0  0  0  0
   10.0474    3.7321    0.8693 H   0  0  0  0  0
   10.1179    2.4744   -1.3770 H   0  0  0  0  0
   11.4304    3.5516   -0.9476 H   0  0  0  0  0
   10.8472    3.8866   -3.2868 H   0  0  0  0  0
    9.1782    4.1124   -2.9282 H   0  0  0  0  0
    9.6262    7.3767   -1.2620 H   0  0  0  0  0
    8.4359    6.1841   -1.6839 H   0  0  0  0  0
   10.6435    5.9085    0.4046 H   0  0  0  0  0
    8.9215    6.0456    0.7134 H   0  0  0  0  0
   12.2629    5.6115   -1.4388 H   0  0  0  0  0
   11.8031    7.2212   -1.9290 H   0  0  0  0  0
   11.7536    7.9072   -4.3295 H   0  0  0  0  0
   14.6677    3.9856   -5.2096 H   0  0  0  0  0
   13.4719    4.1684   -3.0437 H   0  0  0  0  0
   12.5923    9.7771   -7.0354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  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
 16 47  1  0  0  0
 16 48  1  0  0  0
 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  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL374059

>  <PubChem CID>
11247290

>  <Formula>
C25H29FN2O3

>  <Molecular Weight>
424.516000

>  <IUPAC Name>
5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CC4=CC(=C(C=C4)F)C(=O)O

>  <Isomeric SMILES>
CCOCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CC4=CC(=C(C=C4)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H29FN2O3/c1-2-31-14-13-28-17-22(20-5-3-4-6-24(20)28)19-9-11-27(12-10-19)16-18-7-8-23(26)21(15-18)25(29)30/h3-8,15,17,19H,2,9-14,16H2,1H3,(H,29,30)

>  <InChI Key>
WTIORDULYOQUBE-UHFFFAOYSA-N

