
 CHEMBL181278

 68 71  0  0  0  0  0  0  0  0999 V2000
    0.5214    4.1178   -2.9191 C   0  0  0  0  0
    1.7164    4.5581   -2.0973 C   0  0  0  0  0
    2.6718    3.4988   -2.0841 O   0  0  0  0  0
    3.8213    3.8376   -1.3037 C   0  0  0  0  0
    4.8120    2.6832   -1.3606 C   0  0  0  0  0
    6.0003    2.9423   -0.5688 N   0  0  0  0  0
    7.1426    3.5191   -1.0620 C   0  0  0  0  0
    8.0835    3.5800   -0.0515 C   0  0  0  0  0
    7.4461    3.0426    1.1218 C   0  0  0  0  0
    7.8628    2.8507    2.4579 C   0  0  0  0  0
    6.9904    2.2728    3.3865 C   0  0  0  0  0
    5.7119    1.8830    3.0052 C   0  0  0  0  0
    5.2698    2.0628    1.6919 C   0  0  0  0  0
    6.1533    2.6459    0.7672 C   0  0  0  0  0
    9.5090    4.0889   -0.1272 C   0  0  0  0  0
   10.3210    3.4750   -1.2782 C   0  0  0  0  0
   10.2038    4.2423   -2.5978 C   0  0  0  0  0
   10.4307    5.6909   -2.4847 N   0  0  0  0  0
    9.5029    6.2551   -1.4918 C   0  0  0  0  0
    9.6042    5.6205   -0.1043 C   0  0  0  0  0
   11.8375    6.0447   -2.2035 C   0  0  0  0  0
   12.7697    5.8564   -3.4159 C   0  0  0  0  0
   14.1207    6.1043   -3.0001 O   0  0  0  0  0
   15.0947    5.4737   -3.7311 C   0  0  0  0  0
   16.2775    5.0965   -3.0770 C   0  0  0  0  0
   17.3089    4.4770   -3.8066 C   0  0  0  0  0
   17.1663    4.2346   -5.1755 C   0  0  0  0  0
   15.9967    4.6158   -5.8285 C   0  0  0  0  0
   14.9794    5.2554   -5.1111 C   0  0  0  0  0
   15.7481    4.4502   -7.1640 O   0  0  0  0  0
   16.4769    3.4119   -7.8103 C   0  0  0  0  0
   16.4427    5.2973   -1.6196 C   0  0  0  0  0
   15.5785    5.3085   -0.7643 O   0  0  0  0  0
   17.7380    5.4771   -1.2875 O   0  0  0  0  0
   -0.2354    4.9063   -2.9599 H   0  0  0  0  0
    0.0699    3.2168   -2.4908 H   0  0  0  0  0
    0.8262    3.8669   -3.9404 H   0  0  0  0  0
    1.4006    4.7853   -1.0733 H   0  0  0  0  0
    2.1651    5.4528   -2.5427 H   0  0  0  0  0
    3.5132    4.0294   -0.2691 H   0  0  0  0  0
    4.2796    4.7498   -1.7043 H   0  0  0  0  0
    5.1246    2.4942   -2.3947 H   0  0  0  0  0
    4.3531    1.7516   -1.0102 H   0  0  0  0  0
    7.1931    3.8240   -2.0984 H   0  0  0  0  0
    8.8588    3.1481    2.7720 H   0  0  0  0  0
    7.3185    2.1263    4.4123 H   0  0  0  0  0
    5.0465    1.4308    3.7369 H   0  0  0  0  0
    4.2698    1.7528    1.4059 H   0  0  0  0  0
    9.9951    3.7386    0.7942 H   0  0  0  0  0
   10.0340    2.4284   -1.4396 H   0  0  0  0  0
   11.3774    3.4515   -0.9817 H   0  0  0  0  0
   10.8830    3.7966   -3.3319 H   0  0  0  0  0
    9.2086    4.0864   -3.0282 H   0  0  0  0  0
    9.6588    7.3382   -1.4101 H   0  0  0  0  0
    8.4781    6.1451   -1.8687 H   0  0  0  0  0
   10.5670    5.9039    0.3403 H   0  0  0  0  0
    8.8326    6.0481    0.5484 H   0  0  0  0  0
   12.2388    5.4968   -1.3427 H   0  0  0  0  0
   11.9012    7.1048   -1.9223 H   0  0  0  0  0
   12.5024    6.5756   -4.1995 H   0  0  0  0  0
   12.6753    4.8388   -3.8085 H   0  0  0  0  0
   18.2285    4.1762   -3.3105 H   0  0  0  0  0
   17.9905    3.7657   -5.7025 H   0  0  0  0  0
   14.0977    5.5816   -5.6556 H   0  0  0  0  0
   16.0848    3.3123   -8.8271 H   0  0  0  0  0
   16.3327    2.4533   -7.3000 H   0  0  0  0  0
   17.5396    3.6606   -7.8900 H   0  0  0  0  0
   17.7058    5.6229   -0.3187 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  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 42  1  0  0  0
  5 43  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
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  9 10  2  0  0  0
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 22 23  1  0  0  0
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 27 28  1  0  0  0
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 31 66  1  0  0  0
 31 67  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181278

>  <PubChem CID>
11340290

>  <Formula>
C27H34N2O5

>  <Molecular Weight>
466.578000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CCOC4=C(C=CC(=C4)OC)C(=O)O

>  <Isomeric SMILES>
CCOCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CCOC4=C(C=CC(=C4)OC)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H34N2O5/c1-3-33-16-15-29-19-24(22-6-4-5-7-25(22)29)20-10-12-28(13-11-20)14-17-34-26-18-21(32-2)8-9-23(26)27(30)31/h4-9,18-20H,3,10-17H2,1-2H3,(H,30,31)

>  <InChI Key>
APMPCPAXNMGHPX-UHFFFAOYSA-N

